smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCn1c(=O)c2cn(S(=O)(=O)Cc3ccccc3)nc2n(CCCC)c1=O 13473886 NFKQJMBYFVMGAI-UHFFFAOYSA-N 418.519 2.338 0 1 HEAF CS(=O)(=O)c1ccc2c(c1)[C@H](N1CCN(CCO)CC1)C[C@H]2c1ccc(F)cc1 22937930 DGEMRQOHHQEUDR-RBBKRZOGSA-N 418.534 2.416 0 1 HEAF OC[C@H]1O[C@@H](n2c(Cl)nc3cc4cc(Cl)c(Cl)cc4nc32)[C@H](O)[C@@H]1O 32138681 OTFXXKNKLZJEED-HKUMRIAESA-N 404.637 2.156 0 1 HEAF CCNc1cc(N2CCC[C@H](CCC(=O)N3CCC4(CC3)OCCO4)C2)ncn1 65244940 HXXZEFCUAJXNOI-QGZVFWFLSA-N 403.527 2.271 0 1 HEAF O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 66111928 VEDPQGGGGHKSLY-UHFFFAOYSA-N 424.906 2.310 0 1 HEAF CC(C)[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N[C@@H]1CCCCNC1=O 82069942 CTUZBMXIXVNOGU-WBVHZDCISA-N 414.531 2.349 0 1 HEAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1 95676624 TXCGFGBWYOSXMX-HBMCJLEFSA-N 414.477 2.213 0 1 HEAF O=C(C[C@@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccccc1 95907240 YYWVJIKCQJEWQE-UFYCRDLUSA-N 400.450 2.171 0 1 HEAF COc1ccc(CN2Cc3c([nH]c4cc(-c5ccco5)nn4c3=O)C2=O)cc1OC 101445254 NROSCLIQMXUEJE-UHFFFAOYSA-N 406.398 2.456 0 1 HEAF CN(CC(=O)Nc1ccc(F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140164972 CYOBOGZYGVRYSI-FQEVSTJZSA-N 419.407 2.154 0 1 HEAF COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccnc5)C(=O)[C@@H]24)O3)c(OC)c1 169299736 VCXOPFCEWQASJY-CLWLKPMESA-N 421.453 2.020 0 1 HEAF CC(C)[C@@](O)(C[C@H]1C(=O)[C@@H](C(=O)[C@@H]2[C@H](C)C=C[C@@H]3CCCC[C@H]32)C(=O)N1C)C(=O)O 169723343 WVEKNMZSCPEZQC-CPRCCASLSA-N 419.518 2.072 0 1 HEAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3cccc(F)c3)cc2)C1=O 208160853 IFEBHUPEPZTVSO-UHFFFAOYSA-N 414.389 2.363 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc4c(cc3[nH]2)OCCO4)c1 587231209 MROFIPBNTRTQOG-UHFFFAOYSA-N 424.457 2.282 0 1 HEAF Cc1ccc(-n2ncc([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c2C)cc1 963225394 UMJDEBCFTVSXRS-IRFCIJBXSA-N 416.485 2.060 0 1 HEAF O=C(CCOc1ccccc1)N1CCN(C(=O)n2sc3ncccc3c2=O)CC1 1772592170 AGXGWHOSTWFVQH-UHFFFAOYSA-N 412.471 2.039 0 1 HEAF CCCC[C@H](N)CCCCCC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356292398 GKQKFAFNJOTRNF-ROUUACIJSA-N 405.567 2.355 0 1 HEAF CC=C(CNCC)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C 2356293402 MWIBBZYNXPVRKO-SFHVURJKSA-N 417.458 2.172 0 1 HEAF CC[C@@H](C)[C@H](N)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1 13478089 WKRPVPDBZBMSGA-NQERJWCQSA-N 409.538 2.021 0 3 HEAF COc1cc(OC)cc(-c2noc(-c3csc([C@@H]4C[C@H](O)[C@@H](CO)O4)n3)n2)c1 61896031 HESQQGQIFBYHKM-SOUVJXGZSA-N 405.432 2.061 0 3 HEAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1CCCn1ccnc1 199231542 KXIUAMWZTDLRAF-FQEVSTJZSA-N 416.503 2.017 0 3 HEAF CO[P@@](=O)([C@@H](Cc1ccccc1)NC(=O)C(F)(F)F)N1CCC[C@H]1C(N)=O 6483347 ANYYECGOBFIXOD-UYZZBQRDSA-N 407.329 2.023 0 1 HEAF CCOC(=O)c1c(S(=O)(=O)NCCc2nc3ccccc3[nH]2)c(C)n(C)c1C 6974102 WOSSUEBFWPICQY-UHFFFAOYSA-N 404.492 2.216 0 1 HEAF COc1cc(N2C(=O)[C@@H](OC(C)=O)[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 26173252 TUYHRPMHGFSDTN-QUCCMNQESA-N 415.398 2.461 0 1 HEAF c1ccc2c(c1)CC[C@H](Nc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2 45299983 CLUIMLUIPASJQX-IBGZPJMESA-N 402.506 2.389 0 1 HEAF CNC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1nc(Nc2cnn(C)c2)ncc1C(F)(F)F 84688108 XXHKWYBEHKUWRK-XXSPCDMZSA-N 407.400 2.321 0 1 HEAF CC(C)(CO)Nc1ncc(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CC2)n1 95580241 SVMWDEJSOCLPLW-VFRCNBKVSA-N 400.523 2.206 0 1 HEAF O=C(NC1CCCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCC1 95797254 DCSNORQBDOJRNF-LBVMUVSTSA-N 413.562 2.451 0 1 HEAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1)NCc1cccc(F)c1 95906630 NHNXJUORNMSYKZ-SLFFLAALSA-N 413.449 2.338 0 1 HEAF O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 143700011 VFWFYUALVZZNRD-VQIMIIECSA-N 414.508 2.272 0 1 HEAF C[C@H](N[C@H](C)COc1ccccc1)[C@@H](O)c1ccc(O)c(CS(=O)(=O)N(C)C)c1 169320058 QYJIFPYUVFBTRF-VWKPWSFCSA-N 422.547 2.263 0 1 HEAF COCC/C=C/[C@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169325415 NIHCMBJMGLSFLH-GXEVHQFLSA-N 415.486 2.492 0 1 HEAF O=C(c1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2c1)N1CCN(CCO)CC1 586896978 OAFCSKBVSOBJBG-UHFFFAOYSA-N 406.486 2.099 0 1 HEAF N[C@@H](N=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586946816 QEFLNLXUFLNFLL-KSSFIOAISA-N 415.475 2.411 0 1 HEAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1Br 586979508 DRJLMLVNRXSNHQ-UHFFFAOYSA-N 414.285 2.365 0 1 HEAF CC(C)C(=O)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 1772589803 USHFXINIORVATK-SKWRMQMOSA-N 424.541 2.143 0 1 HEAF CCN(CC)C(=O)[C@H]1CCC[C@H](NC(=O)Cc2cccc(OC)c2)CN(C)C(=O)C1 2356299002 QDBQTEQHAHNBSR-OALUTQOASA-N 417.550 2.240 0 1 HEAF Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)[C@H]3O[C@@](O)(CC[C@@H](C)[C@H]1C2)C(C)(C)C3=O 2356852161 QNQZYCSIYIBTGT-SVQHAVTMSA-N 406.475 2.040 0 1 HEAF CCCCNC(=O)NCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26498826 MJLVWHQLOVTJQU-HLQVMYQDSA-N 409.527 2.197 0 1 HEAF CC(C)(C)OC(=O)NCCCC(=O)NCCSCc1csc(C=C(N)N)n1 29221625 VDSCHGVMFSGYPD-UHFFFAOYSA-N 415.585 2.013 0 1 HEAF Nc1cc2c(=O)c(C(=O)O)c[nH]c2cc1N1CCN(c2nc3ccccc3o2)CC1 45505703 YMPVCFSLZLZWEO-UHFFFAOYSA-N 405.414 2.276 0 1 HEAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)c1 95795241 NGUJLHUNALQZKD-QZNHQXDQSA-N 423.513 2.451 0 1 HEAF CC(C)c1cc(-c2nnc(S)n2-c2cccc(S(N)(=O)=O)c2)c(O)cc1O 115809472 CEOVUBSUVVTSAD-UHFFFAOYSA-N 406.489 2.405 0 1 HEAF O=C(O)CCNC(=O)c1ncc2cc(S(=O)(=O)C3CCCCC3)ccc2c1O 146731630 JVOFYFIGYZIERX-UHFFFAOYSA-N 406.460 2.251 0 1 HEAF CC[C@@H]1CN2[C@H](C(=O)O)Cc3c([nH]c4ccc(O)cc34)[C@@H]2C[C@@H]1[C@@H](CO)C(=O)OC 217021999 KDJXZMQKERUMAG-NWJNBOEPSA-N 416.474 2.054 0 1 HEAF CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261185482 XHSRFVQGNJCGAD-GUDVDZBRSA-N 416.566 2.239 0 1 HEAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@@H]1O 2356510992 UJRAYYXGAWWAFX-FQLUTVBXSA-N 402.601 2.232 0 1 HEAF C[C@@H]1[C@H](O)C[C@H](N2CC=NC2)[C@@H]2C[C@@H](CCCCCCC[C@@H](O)CC(=O)O)CCN21 2356875633 ZSHUWSGDGMPKOT-NPQLIOMISA-N 423.598 2.499 0 1 HEAF Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)Nc2ccc3c(c2)CCC3)cc1 251258671 FSHGPQMMNRROGJ-QUCCMNQESA-N 400.500 2.246 0 3 HEAF CS[C@]12C(=O)C[C@]3(C)[C@@H](CC[C@@]3(O)C(=O)CO)[C@@H]1CCC1=CC(=O)CC[C@]12C 6201593 MSEBSCSYBGIIJX-FACJCZCKSA-N 406.544 2.475 0 1 HEAF CCCC(=O)c1c(O)c(C)c(OC)c2c1O[C@@]1(OC)[C@@](C)(C2)C(=O)O[C@@]1(C)C(=O)O 14636129 ACZQKENEXNGSNS-ACRUOGEOSA-N 422.430 2.376 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccc(O)cc2)[C@@]2(C)CC[C@@H]1C2 26003647 CUOXOXVKZMANOK-RVOSZNEESA-N 418.490 2.110 0 1 HEAF CCNC(=O)NS(=O)(=O)c1ccc(-n2nc(C)c(Br)c2C)cc1 29399480 OGHOCXTZSKPRGF-UHFFFAOYSA-N 401.286 2.259 0 1 HEAF CC(C)[C@H](N)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 29565964 VQWAJWSTRTYSGL-QXRZNBQRSA-N 405.461 2.012 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@@H](C)[C@H](OC)CN(C)C2=O 95688419 AQVJCVRFMZPTMV-ZRGWGRIASA-N 406.527 2.312 0 1 HEAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CC)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95708977 YITMNDQIPQOVGR-QXQJFJFFSA-N 424.563 2.357 0 1 HEAF O=C(Nc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccncc1 95879313 HEQBMLMRKIJTFY-SQMBMXPBSA-N 416.481 2.046 0 1 HEAF Cc1c2c(cc3c(=O)cc(N4CCOCC4)oc13)C[C@@H](CN1CCSCC1)O2 101254624 GNSBLRBFJBJMBL-INIZCTEOSA-N 402.516 2.290 0 1 HEAF O=C(NCc1ccccc1)NC1CCN(CCn2c(=O)ccc3ncc(F)cc32)CC1 299822598 BGHYMIWBZJABQI-UHFFFAOYSA-N 423.492 2.499 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)O2 587411079 XOWYWMCZUVYJBE-NRFANRHFSA-N 416.499 2.479 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)n(C)c(=O)n(C)c2=O)N1 587708106 XWIOKGLJPPGONY-CPFSXVBKSA-N 416.678 2.263 0 1 HEAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(F)cc3F)O2)cc1 1857751116 CQPMXEXMKCUCPP-GOSISDBHSA-N 423.397 2.029 0 1 HEAF COc1ccc(Cn2[nH]c(=NCCOc3ccccc3OC)ccc2=O)cc1OC 1857751961 BNVWRJNBKCSIOP-UHFFFAOYSA-N 411.458 2.230 0 1 HEAF COc1ccccc1N1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C)CC1 49769798 MSKYOZASRKBRAH-UHFFFAOYSA-N 408.458 2.154 0 1 HEAF CCOC(=O)CCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103219696 FIPYKFFZIJOKPD-UHFFFAOYSA-N 411.890 2.161 0 1 HEAF O=C(O)/C=C/c1ccccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586880760 RTTHDODGGGQISX-SOFGYWHQSA-N 420.469 2.078 0 1 HEAF O=C1C=C(C(F)(F)F)N[C@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)N1 587558014 UMHOKZGQSLRMRK-WBAXXEDZSA-N 406.316 2.214 0 1 HEAF CCN1CCC[C@@H]1CNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C 4788752 IQNSIWPQKIUBHQ-MRXNPFEDSA-N 410.518 2.354 0 1 HEAF COc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 5026283 SHJKWHPYLMRVMN-UHFFFAOYSA-N 420.535 2.300 0 1 HEAF CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(C)c1C(N)=O 14967840 IQPSYQCIJNTPBS-HZPDHXFCSA-N 406.454 2.241 0 1 HEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cc[nH]n2)cc1N 43018340 VAZZGPVBRRNJTA-OAHLLOKOSA-N 417.469 2.215 0 1 HEAF CCOC(=O)c1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc(Br)c1C 43133565 PGANPXIBGNBLGW-ZCFIWIBFSA-N 420.310 2.491 0 1 HEAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1O 72113278 GGOGIPVIEOVUOA-UNMCSNQZSA-N 418.493 2.453 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)C3CCC3)C23CN(S(=O)(=O)CC)C3)cc1 95869458 LIRRQVBDEWLTGB-WAIDXGPFSA-N 418.559 2.211 0 1 HEAF Cn1cnc(S(=O)(=O)NCc2cc3c(cc2F)C[C@@H](N)[C@H]3Cc2ccccc2)c1 114203611 NIAITVRJYVCPKT-AZUAARDMSA-N 414.506 2.247 0 1 HEAF C[C@H]1CN(CCNC(=O)c2ccc(NC(=O)N3Cc4cccnc4C3)cc2)C[C@@H](C)O1 167322390 MTGBBRYBCRLBMU-CALCHBBNSA-N 423.517 2.468 0 1 HEAF NC(=O)c1cc(-c2cn[nH]c2)c2ccc(CN3CCO[C@@H](C(F)(F)F)C3)cc2n1 221609916 CICUFFDWOJXMLM-QGZVFWFLSA-N 405.380 2.487 0 1 HEAF NC1=N[C@@](c2cc[n+]([O-])cc2)(c2cccc(-c3cnc[n+]([O-])c3)c2)c2cccc(F)c21 299854188 VQOUHVIJJPPFHV-QHCPKHFHSA-N 413.412 2.165 0 1 HEAF NCCCCN(CCCN)C(=O)CC1c2cccc(O)c2C(=O)c2c(O)cccc21 473154421 HGGRQEBXVDZWPZ-UHFFFAOYSA-N 411.502 2.081 0 1 HEAF CC(C)C[C@@H]1C(=O)N([C@@H](C(=O)C(N)=O)c2ccccc2)C(=O)[C@@H]1c1ccc(O)cc1 473199141 XXHSLOIBEYIHPM-IPMKNSEASA-N 408.454 2.303 0 1 HEAF CCOC(=O)c1ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1 586942496 MTWLUPMZCGUXCY-UHFFFAOYSA-N 408.867 2.309 0 1 HEAF CNC(=O)CCc1cnc(N)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)n1 1772576208 WHVSFFVSRYVITG-UHFFFAOYSA-N 407.449 2.474 0 1 HEAF COc1ccc(Cn2c(=O)n(CC3CC3)c(=O)c3c2nc2cc(OC)ccn23)cc1 1772632088 MLOKIBAFJSXABW-UHFFFAOYSA-N 406.442 2.286 0 1 HEAF Cn1c(=O)n(CC2CCCCC2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857765897 ALXGGRDHGVXYBN-UHFFFAOYSA-N 405.520 2.111 0 1 HEAF COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)c1 5151341 WFMAGWUPGASWNA-UHFFFAOYSA-N 405.501 2.208 0 1 HEAF C=C1O[C@H]2O[C@@H](C)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H]2O1 17220524 LWLULDBWIUTAFQ-LIVVVTNZSA-N 404.630 2.015 0 1 HEAF CN1C(=O)N=C(Nc2nc(Cc3ccc(O)cc3)cn2Cc2ccc(O)cc2)C1=O 38628220 MQJROUNNFORFQI-UHFFFAOYSA-N 405.414 2.336 0 1 HEAF biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2 100596012 HTDUDCVLPKWJFQ-BZUAXINKSA-N 408.520 2.481 0 1 HEAF O=C(O[C@@H]1C=C[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)C1)c1ccccc1 103300237 WXHNPZVPEWBINF-RTBURBONSA-N 402.406 2.425 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cncc(Cl)c4)nc23)N1 145509245 SGQGLBHBUYDPPG-DXNYSGJVSA-N 410.825 2.276 0 1 HEAF CCCN(CCc1cccc2c1CC(=O)N2)c1nc(N)n2nc(-c3ccco3)nc2n1 299861073 HRQIGVUXFBMXTF-UHFFFAOYSA-N 418.461 2.315 0 1 HEAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1 587043705 UNIBTNVPGYXOPD-OAHLLOKOSA-N 418.500 2.276 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F 653671211 DPZBFFFFALCALG-AVGNSLFASA-N 422.411 2.248 0 1 HEAF CCc1cc2[nH]c(N3CCCN(C)CC3)nc(=NC3CCN(C)CC3)c2cc1OC 1857602879 SEIITEYCJLDVFW-UHFFFAOYSA-N 412.582 2.271 0 1 HEAF CC(=O)O[C@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(Cc2ccc(C(=O)O)cc2)C1 2356730223 PKGMLTALMLGMGE-RDJZCZTQSA-N 409.402 2.104 0 1 HEAF CCCC[C@@H](Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1)C(=O)O 4248903 BBGOFMGKQNIJPM-GFCCVEGCSA-N 406.464 2.349 0 3 HEAF CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@H](C)S3)C1 15943334 AVVPEPGASSPUEV-QWHCGFSZSA-N 424.544 2.034 0 3 HEAF O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccccc2)C[C@@H]1CN1CCCC1 40429296 KZHRZTVHTLFULO-FQEVSTJZSA-N 420.513 2.408 0 1 HEAF COc1ccc(CC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1 45291837 HYCRJTFZZLBVSV-UHFFFAOYSA-N 403.402 2.461 0 1 HEAF COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2 100596007 HTDUDCVLPKWJFQ-OAGGEKHMSA-N 408.520 2.481 0 1 HEAF CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1c(O)c3cccnc3n(-c3ccccc3)c1=O)C2 100759219 PKZJCCXPAPHAET-IAGOWNOFSA-N 404.470 2.446 0 1 HEAF C[C@]12C[C@H](C[C@]3(O)C(=O)O[C@H](c4ccoc4)[C@@H](OC(=O)c4ccccc4)[C@@H]13)OC2=O 137622467 NEBXLWPAONCPAQ-QVHTWTBHSA-N 412.394 2.176 0 1 HEAF O=S(=O)(C[C@@]12[C@H]3[C@@H]4[C@@H]3[C@@]3(Br)[C@@H]1[C@@H]2[C@@H]4C31OCCO1)c1ccccc1 169309864 LPJIMKSTCPWMPF-DIWFMKARSA-N 409.301 2.089 0 1 HEAF CCOC(=O)C1=C(COCCN)N=C(C)[C@H](C(=O)OC)[C@H]1c1ccccc1Cl 169691833 YMDXSGBNCBQYGC-DLBZAZTESA-N 408.882 2.480 0 1 HEAF O=S(=O)(NCc1nc2ccc(CO)cc2[nH]1)c1ccc(Br)s1 586942748 PXDKYRVFWILIGC-UHFFFAOYSA-N 402.295 2.358 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(S(=O)(=O)N(C)C)cn2)N1 587840640 LZPODNCEDLGODT-RFAUZJTJSA-N 417.304 2.063 0 1 HEAF N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1 1857580309 AENXTCRONWDKIS-QFIPXVFZSA-N 418.545 2.301 0 1 HEAF CC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2ccc(S(C)(=O)=O)cc2)CC[C@@]1(C)O 2356308377 PHPIITOAGBAEJA-YPAWHYETSA-N 416.543 2.293 0 1 HEAF CN1[C@H]2CCN(CC(C)(C)C)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccc(F)cc1 2356824263 GTZXPKFRJVPJLM-DYXWJJEUSA-N 418.557 2.141 0 1 HEAF O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1 61896462 BYXOFHRFMXTDHR-GARJFASQSA-N 404.370 2.384 0 3 HEAF COC(OC)[C@@H]1CSCN1C(=O)[C@@H]1CSCN1C(=O)OCc1ccccc1 3794467 LESSYCUNWACSLT-GJZGRUSLSA-N 412.533 2.219 0 1 HEAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2n1 13488044 QRGDNHLJRQSUMJ-UHFFFAOYSA-N 416.485 2.399 0 1 HEAF CCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21 26968760 ZBUHFSOGWXBHEF-UHFFFAOYSA-N 415.453 2.356 0 1 HEAF Cc1ccc(Nc2ncnn3cc(C(=O)NCCCn4nccn4)c(C)c23)cc1O 28131144 QYBBUCLKBDKNPC-UHFFFAOYSA-N 406.450 2.207 0 1 HEAF NC(=O)c1c(NC(=O)Cn2cc(CO)c(C(F)(F)F)n2)sc2c1CCCC2 66258674 ZGRBZBGNPZBNLW-UHFFFAOYSA-N 402.398 2.072 0 1 HEAF in-vitro O=C1CC[C@@H](N2Cc3ccccc3C2=O)C(=O)N1CN1C(=S)CCCC1=S 72175915 VNZHRLHDAYWMQI-CQSZACIVSA-N 401.513 2.258 0 1 HEAF O=c1[nH]c2ccc(OC[C@@H](O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2o1 116133008 LHWHFMYAQCTHNB-INIZCTEOSA-N 403.866 2.336 0 1 HEAF CC(C)(C)Nc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1N1CC(O)C1 206084618 RJQJFTUVYNAFRC-UHFFFAOYSA-N 406.490 2.302 0 1 HEAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C/S(C)(=O)=O)[nH]c3c2)cc1 586925219 FZQWVIODDDUNRJ-MDZDMXLPSA-N 407.473 2.388 0 1 HEAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)s1 587024361 XEYZVFBQTBJYIO-UHFFFAOYSA-N 411.465 2.599 0 1 HEAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)OCO3)CN(C)C(=O)C1 2356308766 WJHCOKJLXOVCNH-DLBZAZTESA-N 417.506 2.031 0 1 HEAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@H]4[C@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356752016 HBILWPJKXRVWAT-FUYIBFQLSA-N 415.534 2.335 0 1 HEAF CCN(CC(=O)NCc1ccc(F)cc1)C[C@H](O)COCc1cccc(OC)c1 4163132 QBEYKIPORQAOTO-FQEVSTJZSA-N 404.482 2.350 0 3 HEAF O=C(Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccccc21)Nc1ccc(F)cc1F 2467792 FTNGUESUUMIJOW-AWEZNQCLSA-N 415.396 2.259 0 1 HEAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 2491980 YCTYLICYIPCMFJ-GOSISDBHSA-N 419.522 2.439 0 1 HEAF CO[C@H]1C(=O)N2c3c(coc3C(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)S(=O)(=O)[C@H]12 3809778 TUUBBSKMQKNXIU-HYSWKAIVSA-N 413.492 2.466 0 1 HEAF COC(=O)CC1(CC(=O)N[C@@H]2CO[C@@H]3[C@@H](OCc4ccccc4)CO[C@H]32)CCCC1 25214409 ALAXWDXCUJDSHN-JZZBYWGLSA-N 417.502 2.368 0 1 HEAF biogenic O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(COc2ccccc2)nn1)C1CCCCC1 25413842 WPCZMAUUVHBVSW-ANULTFPQSA-N 412.490 2.261 0 1 HEAF biogenic O=C(O)[C@H](O)[C@](O)(C[C@@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O 79365773 FSTNIQHDAAZYDX-DHSIGJKJSA-N 423.289 2.499 0 1 HEAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCOCC2)nc1-c1ccco1 82142467 OGDVPCDTBVXWFU-UHFFFAOYSA-N 418.494 2.088 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95679702 VYEKVXCASKVJOQ-MDOVXXIYSA-N 403.523 2.471 0 1 HEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CC2)O1)NCc1ccc(Cl)cc1 95884837 MFSXOEWYKGTMPK-MXEMCNAFSA-N 422.953 2.366 0 1 HEAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(O)nc(S)nc2[nH]1 586953433 OLOWVLRQFVJNAY-UHFFFAOYSA-N 406.474 2.272 0 1 HEAF COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)nc(C(=O)N3CCOCC3)c12 1772617217 AAPHYQJDQXVMCI-CYBMUJFWSA-N 424.461 2.322 0 1 HEAF COC(=O)[C@@H]1[C@H](C(=CC=CC(C)(C)O)COC(C)=O)CC[C@@]2(C)C[C@@]1(O)CC[C@@H]2O 2356653112 AZMYPPRBOSDBMG-PTRTWWQBSA-N 424.534 2.284 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)c1cccc(F)c1 61925637 UWYKVSCXSXQNHW-GOSISDBHSA-N 412.389 2.214 0 3 HEAF C[n+]1ccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)cc1 13474300 GUOKCKDQHOLDBV-UHFFFAOYSA-O 413.505 2.310 0 1 HEAF O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Cl)cnc21 71330231 DCJKFQKVOFBHIL-UHFFFAOYSA-N 421.784 2.205 0 1 HEAF O=C(NC1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95866570 BRBDFTGWJNSNLT-XPNTWCBSSA-N 420.513 2.372 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc3ccccc3[nH]1)C2 473171470 YHJLIFHRJRCLKN-ZRCAFCQKSA-N 411.469 2.490 0 1 HEAF CC(C)(C)OC(=O)NC[C@@H]1Cc2c3cccc2[C@]2(C=C(C(=O)O)OC(=O)C2)N1C3 962621137 AMYSAFPEGYNGCP-YEJXKQKISA-N 400.431 2.062 0 1 HEAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962906934 ROXHKJPCETXJPF-CEXJFXJFSA-N 424.428 2.141 0 1 HEAF CC[C@@H]1[C@@H]2CN(C(=CC(=O)O)[C@@H]3C[C@H](C)C(=O)O3)CCC[C@@H]2O[C@@]12C=C(C)C(=O)O2 2356421663 QBSQMYMHHWHZDC-QVTGBGMTSA-N 419.474 2.243 0 1 HEAF C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 2356462046 DHZAUUHFNLOXIY-TVLWCLQXSA-N 418.530 2.328 0 1 HEAF C[C@](CCCCn1cnc2c1NC=NC[C@H]2O)(C(=O)O)C(=O)NC1CCCCC1 13807801 MZLLRNJSSPQALL-FOIQADDNSA-N 405.499 2.080 0 1 HEAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 82211696 VVMVJZXHNDABQD-LSSPTPMFSA-N 419.566 2.256 0 1 HEAF O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccccc1 95907061 PYJWGHAHNKBDFY-ZCNNSNEGSA-N 403.523 2.233 0 1 HEAF Cc1nc2c(c(OC(F)F)n1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 169711667 FUWXTPIGQRMRAZ-GFCCVEGCSA-N 417.420 2.199 0 1 HEAF COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H](CC(=O)O)[C@H]([C@@H]5C[C@H]41)[C@@H]3N2 195354051 RJTMEFDVTNQHTN-PZBQXHBBSA-N 412.486 2.260 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C)c(N3CCC[C@H](N)C3=O)n2)n1 224879600 XKTURFXRMNBNAV-INIZCTEOSA-N 414.473 2.343 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 299812634 JTPQCIDNMXVPHL-XEBCWWOWSA-N 402.491 2.404 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC=Cn3c2ncc(C(=O)O)c3=O)N1 587793992 SGNPRXBKPIOTJO-LZVRBXCZSA-N 420.238 2.495 0 1 HEAF O=C(N=c1nc2cccc(C3=CCN(C(=O)C4(C(F)(F)F)CC4)CC3)n2[nH]1)C1CC1 1911570698 LKFRLRZKCXCSBM-UHFFFAOYSA-N 419.407 2.458 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)C(=O)[C@@H]2C[C@]2(C)[C@H](O)[C@H]2CC=CC(=O)O2)cc1 2356522123 WZOMXUQYZDCACH-DJYWOJPKSA-N 414.454 2.468 0 1 HEAF COc1ccc(OC)c(S(=O)(=O)N2C[C@H]3ON=C(c4ccccc4C)[C@@H]3C2)c1 205223992 ZHUCNDSOYAXFAF-SJLPKXTDSA-N 402.472 2.436 0 3 HEAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)N1CCCCC1 13681470 PLIXCWFJAQYYCJ-XUVXKRRUSA-N 419.547 2.088 0 1 HEAF O=C(C[C@H]1CCCCN1c1cc(-n2ccnc2)ncn1)NCc1ccc2c(c1)OCO2 35273960 XLIZPIPYSZBNFC-QGZVFWFLSA-N 420.473 2.456 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4F)C(=O)[C@H]3[C@H]3CCCN23)cc1 40411584 VNTJEIFFQJSQLH-FYQPLNBISA-N 406.461 2.430 0 1 HEAF COC(=O)C1CCN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CC1 64448318 KELGOVDLJPEUGG-UHFFFAOYSA-N 402.451 2.141 0 1 HEAF COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)C4CC4)c3F)cc12 72182359 DJNDCPFUDBEFKM-UHFFFAOYSA-N 423.401 2.401 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccn1)CC31CN(C(C)=O)C1 95664231 AEBFMYWPPWPPTO-HXUWFJFHSA-N 406.486 2.221 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(C(=O)c2ccc(F)cc2)C1 95796071 HAOXZYQONWJSNI-SFHVURJKSA-N 409.461 2.356 0 1 HEAF CCCN1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@@H]21 95880464 QCAFTCFAVBKQCK-MMKMLUHNSA-N 412.486 2.071 0 1 HEAF O=C(C1CCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1 95894189 OSSUOGDDCHBJOJ-HKBOAZHASA-N 412.511 2.351 0 1 HEAF Cn1cnc(S(=O)(=O)NCc2cc3c(cc2F)C[C@@H](N)[C@@H]3Cc2ccccc2)c1 114203606 NIAITVRJYVCPKT-UYAOXDASSA-N 414.506 2.247 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)C1=CN(Cc2nc3ccccc3nc2C)NC1 117497790 HEGIOVVAOMIEIX-UHFFFAOYSA-N 403.490 2.053 0 1 HEAF Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CN)c12 118818955 WKSGGMPUUDWLLN-JTQLQIEISA-N 419.482 2.331 0 1 HEAF O=C(NC[C@H]1CCCO1)C1CN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166325883 KKIPJIBGPLUQMY-OAQYLSRUSA-N 421.501 2.361 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@H](O)[C@@H]2[C@]2(C)C[C@H](O)[C@]12O 257500978 OEBGQVIRXPDBGY-BBIIYDPRSA-N 418.486 2.028 0 1 HEAF endogenous,in-man CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cnnc(O)c2[nH]1 586938685 XNTRGGOTXFIQIH-GFCCVEGCSA-N 407.521 2.448 0 1 HEAF O=C(O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc12 586946024 FVELIFQZHDBZGG-CYBMUJFWSA-N 401.444 2.385 0 1 HEAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccn(C)n1 1857582415 ACBXZODGEMQIGP-UHFFFAOYSA-N 417.473 2.245 0 1 HEAF CC(C)C[C@@H]1NC(=O)[C@@]23[C@@H]1[C@@H](C)C(CO)=C[C@@H]2[C@@H]1[C@@](C)(O)CCC[C@@]12CC[C@@]3(O)O2 2356325582 QATSZQQBBVIJIU-LLSOBTKPSA-N 419.562 2.121 0 1 HEAF COc1c([C@@H]2OC[C@]3(O)[C@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc2c1OCO2 2356404295 JGRNHVPRYPQZEC-UQLQBKHNSA-N 400.383 2.343 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCc2cccnc2)C[C@H]1O 2356410943 VAFISSNGLJRUHO-MYDTUXCISA-N 420.513 2.141 0 1 HEAF CCOC(=O)C=C1CC[C@@H]2[C@H]([C@@H]1C)[C@H](O)C(=O)[C@H]1[C@](C)(C(=O)OC)[C@@H](O)CC[C@]21C 2356414191 QWUDKWAFDOSXKJ-BFQWWRTESA-N 422.518 2.038 0 1 HEAF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(Cl)cc3)S[C@H]12 2356855851 RTVIMWXTSBJYHP-BPKGMFCQSA-N 409.939 2.392 0 1 HEAF COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CC2CCCC2)c1 61925855 HQRXAEZEWOCKSR-FQEVSTJZSA-N 424.519 2.080 0 3 HEAF O=C(NCCNCCO)[C@]1(C(F)(F)F)C[C@@H](CCc2ccccc2)CCCO1 13829069 KUMWVCWFBMNBQG-MJGOQNOKSA-N 402.457 2.435 0 1 HEAF COP(=O)(CC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](O)COCc1ccccc1)OC 17198872 ZCJBSRLDSKBYPZ-USXIJHARSA-N 402.380 2.139 0 1 HEAF O=C(NCc1ccccc1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(-c2ccccc2)nn1 25413700 TUPBJQYBOAYXNM-ANULTFPQSA-N 405.458 2.152 0 1 HEAF biogenic C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCc2ccccc2)[C@@H](C(=O)OC)[C@@H]1CO 100143190 BOAJGZQCXTZFHN-QWORCUKCSA-N 408.498 2.261 0 1 HEAF Cc1cccc(N/C(=C\[N+](=O)[O-])N[C@@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1 103027634 GBVMXOSKPULQIA-XWALVKJWSA-N 415.494 2.076 0 1 HEAF COc1ccc(CN2C(=O)C(=O)c3cc(/C=C/C(=O)N4CCOCC4)ccc32)cc1 103230718 IUPOITUDXVXMSU-WEVVVXLNSA-N 406.438 2.297 0 1 HEAF Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N)CC3)n1 142889505 IMYFMUXCUAOMTJ-RTWAWAEBSA-N 410.543 2.498 0 1 HEAF C[C@@]1(c2cc(NC(=O)c3ncc(OCF)nc3N)ccc2F)C=C(CF)OC(N)=N1 148108441 AZIJTOLXZWPJMO-SFHVURJKSA-N 422.367 2.170 0 1 HEAF COC[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C(=O)C(=O)N2CCCF 299819115 AEYFPXLRNOQPNR-NSHDSACASA-N 418.874 2.028 0 1 HEAF COC(=O)c1cc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2cn1 586954571 CVLGMBNEPIJVQS-UHFFFAOYSA-N 406.851 2.459 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccnn2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587762343 XOMCUZJAQPNDQK-YPMLDQLKSA-N 424.270 2.232 0 1 HEAF CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@H]2CN(Cc3nccs3)CCN21 2356303480 VXQZPAKWIOAUCC-MRXNPFEDSA-N 406.577 2.112 0 1 HEAF CC(=O)OC[C@@H]1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@]2(COC(C)=O)[C@@H](OC(C)=O)CC[C@H]12 2356470751 IXGQUPFRKKDXIT-KSNFZGRRSA-N 410.463 2.028 0 1 HEAF CC(=O)N[C@H](Cc1ccc(N(C)CC(=O)Cc2ccccc2)cc1)C(=O)CCC(=O)O 2356678761 RZUUNUSEMHKMBD-JOCHJYFZSA-N 424.497 2.416 0 1 HEAF C[C@H](O)[C@@H](C)C(=O)O[C@H](C)CC=CC=C[C@@H]1CC[C@]2(C[C@@H]3OC[C@](C)(CO)[C@@H]3O2)O1 2356803020 WQRQNTBLSXFXCG-KQCBGWQDSA-N 424.534 2.499 0 1 HEAF CCc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O 592186 BRXAESJVOUJKPO-UHFFFAOYSA-N 401.473 2.119 0 1 HEAF COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CN3CCCCCC3)C2)cc1 12572010 DGQRHESZOLBZPS-SFHVURJKSA-N 423.579 2.088 0 1 HEAF O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCSCc1nnn[nH]1 13488401 RYDCYDHZIZMYHC-MUJYHSJXSA-N 401.536 2.364 0 1 HEAF COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)NCCN(C)C)(C2)[C@H]13 13522303 INQNJWGNHNUYPS-GMMXXOHYSA-N 424.589 2.387 0 1 HEAF CCOc1ccc2nc(N3CCC[C@H](C(=O)NCCN4CCOCC4)C3)sc2c1 20383531 XKHXIGLZHVFKBY-INIZCTEOSA-N 418.563 2.360 0 1 HEAF COc1ncc(-c2ccn3nc(N)nc3c2)cc1NS(=O)(=O)c1ccc(F)cc1 96921868 NCYIPUPGKOLGPL-UHFFFAOYSA-N 414.422 2.322 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1CCO[C@@H]1Cn1ccc(-c2ccc(F)cn2)n1 210584263 RJEDZMXVJSJGGM-HXUWFJFHSA-N 419.420 2.164 0 1 HEAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(F)cc(Br)c2[nH]1 586936903 BGGSPYYTFKTSBY-ZETCQYMHSA-N 402.249 2.238 0 1 HEAF CCOc1ccc(-c2nn(C(=O)Cn3cnnn3)c(=O)c3ccccc23)cc1OCC 587670288 SCBLLZPBFUYLOD-UHFFFAOYSA-N 420.429 2.188 0 1 HEAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2cccc(-c3cccc(C(=O)O)n3)c2)c1O 587937034 GHYPLJZJRKFBQS-CYBMUJFWSA-N 412.354 2.292 0 1 HEAF CC(=O)OC[C@]1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@@H]3[C@]23CO[C@H](O)[C@]31C)[C@@H](C)C4=O 2356482087 HSDZAZXJYFDPOV-ZYPRZQFQSA-N 420.502 2.238 0 1 HEAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)CCc1cccs1 61930434 ZKKNVTQFHYQKMF-LJQANCHMSA-N 406.529 2.485 0 3 HEAF COC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccccc1 96020360 WOUMERLTNVZWCU-IBGZPJMESA-N 406.479 2.015 0 3 HEAF COC(=O)c1cc(OC)cc(OC(=O)c2c(O)cc3cc(C)oc(=O)c3c2O)c1O 13385067 RFIFNISZAQAYIG-UHFFFAOYSA-N 416.338 2.233 0 1 HEAF biogenic CCOC(=O)C[C@@H](Cc1ccccc1)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1 26466888 MBNVYXPLDSXVKB-LJQANCHMSA-N 424.501 2.370 0 1 HEAF COC(=O)/C=C/C=C/CC[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccccc1 27619618 GCCKNFGSOJDQQX-UGRQIKNWSA-N 402.487 2.406 0 1 HEAF CCCNC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO 95677952 BSYBIQMXMHXRRQ-LMMKCTJWSA-N 405.474 2.092 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@H](C)[C@H](OC)CN(C)C2=O 95688424 AQVJCVRFMZPTMV-YZVOILCLSA-N 406.527 2.312 0 1 HEAF CC(C)Nc1nc(-c2cccc(S(=O)(=O)NC3CC3)c2)cc2ncn(C)c(=O)c12 115622595 YXUIUHOBDUNQBG-UHFFFAOYSA-N 413.503 2.257 0 1 HEAF O=C(c1cc2ncc(Br)cn2n1)N1CCc2cc(Cl)nnc2CC1 150216540 CXOBWJUAOFASQO-UHFFFAOYSA-N 407.659 2.176 0 1 HEAF Nc1ncc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC(N)CC1 203758081 KNTODVAJZPLTBO-UHFFFAOYSA-N 407.453 2.440 0 1 HEAF Cc1ccc([C@@H](C)Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 205045337 LJPJQDNRSMCNMI-DZZSIBQASA-N 418.461 2.360 0 1 HEAF CCN(CC)c1nccc(-c2sc(NC(=O)N3CC[C@@H]4C[C@]43C(N)=O)nc2C)n1 473210103 BLPXKPVKPVOUQC-CWTRNNRKSA-N 415.523 2.236 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(Cl)c(Br)cnc2[nH]1 586938912 LKEBYFCROWHGOQ-ZCFIWIBFSA-N 419.692 2.147 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)CC(=O)O)cc1F)O2 587386895 XKTOMEBZZINWTL-IBGZPJMESA-N 407.419 2.455 0 1 HEAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587595269 QPSZYMCNIHFKIE-TYGMBGIGSA-N 412.394 2.465 0 1 HEAF CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2[C@H]1O 1857541454 RATMYVYGSCVTEW-LJQANCHMSA-N 407.474 2.434 0 1 HEAF C[C@@H](OC(=O)c1ccc2c(c1)OCO2)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 1857634183 DXSPKEJLUXNEIX-DMWOUVDLSA-N 409.394 2.334 0 1 HEAF O=C(COc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(-c3ccccn3)on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c2cc(S(=O)(=O)CCC(=O)NC3CCCCC3)c(Cl)cc2N1 6893349 FIYFXCXBGUFSQK-UHFFFAOYSA-N 400.884 2.284 0 1 HEAF COc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 8598940 MTUHAUZFMUNFDD-UHFFFAOYSA-N 417.487 2.277 0 1 HEAF Cc1ccc(CNC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)cc1 8607184 DTSYWKDHADVWAE-UHFFFAOYSA-N 405.495 2.203 0 1 HEAF CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=C[C@@H](O)C[C@@H]3[C@@](C)(CCC2=CCOC2=O)[C@@H]1C 15050218 JCQWTYDZKUYDRA-ANIUOEKKSA-N 404.459 2.078 0 1 HEAF CCCNC(=O)CC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NCCC 49049321 JDNKKTWZIONGEB-SFHVURJKSA-N 419.547 2.319 0 1 HEAF CCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H](CO)N2S(C)(=O)=O 95794039 RDNQGGLBPKXZGD-CTNGQTDRSA-N 414.527 2.064 0 1 HEAF O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872224 XVVZUABAWPODOG-IPMKNSEASA-N 404.422 2.129 0 1 HEAF O=C(c1ccc2c(c1)OCO2)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cncnc2)cc1 100108592 OSJMXAFQFNZZOG-NGRWLJPCSA-N 400.438 2.452 0 1 HEAF CCCOC(=O)[C@@H]1C(C)=CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12 219261771 LXJKOGIAIJOPQZ-WSTZPKSXSA-N 418.515 2.253 0 1 HEAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@H]12 253665626 FCUKEHVAKLVDOY-BVMUCEKZSA-N 423.557 2.435 0 1 HEAF O=S(=O)(c1cccnc1-n1nc2cc1Oc1ccc(F)cc1-2)N1CCOCC1 587875267 IQOWGIQAXFMHCJ-UHFFFAOYSA-N 402.407 2.200 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ncco3)(C3CCCCCC3)N2C(=O)[C@@H]2CCCN12 963216492 DEDCPBQTFQQXPG-HOIFWPIMSA-N 409.490 2.370 0 1 HEAF O[C@H]1[C@H](n2cc(-c3ccccc3)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccc2c(c1)OCO2 2356647892 XIWYDCKGLMENKU-YSFPZDHXSA-N 421.453 2.094 0 1 HEAF COC(=O)[C@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccccc1F 96019070 VWTSAUBABBPGLV-HXUWFJFHSA-N 420.506 2.057 0 3 HEAF CCNC[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 13649687 VXFMLSPHMLXTEK-SNVBAGLBSA-N 406.433 2.331 0 1 HEAF Cc1c(N2C(=O)C(Cl)=C(N3CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C 64448842 AXBKNPYVYDNBHH-UHFFFAOYSA-N 400.866 2.294 0 1 HEAF O=S(=O)(N[C@@H]1CCCN(Cc2cccc(OCCO)c2)C1)c1cccc(F)c1 95785505 NVJAOJMPCPJYSY-GOSISDBHSA-N 408.495 2.140 0 1 HEAF COCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(C(=O)N(C)C)cc3)ccc1N[C@H]2CO 95877755 OUWYMNCAAHNSBM-HARLFGEKSA-N 423.513 2.378 0 1 HEAF CC(C)C(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 96282565 MEGXYERKKPHYEW-UHFFFAOYSA-N 409.490 2.460 0 1 HEAF C[C@@H](C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3 101111656 BPEXEDGEGUHCBA-RIUUDXESSA-N 412.530 2.260 0 1 HEAF CC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1 101770798 UNUQBTXKXDWKDF-JTQLQIEISA-N 416.478 2.490 0 1 HEAF NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1ccc(OC(F)F)cc1 144077412 RHEJXPRFCTZRMK-BQYQJAHWSA-N 422.406 2.487 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]32)n1 145736565 MVCRFRYMKXDRPT-HNAYVOBHSA-N 407.453 2.164 0 1 HEAF Cc1nc([C@](C)(CO)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1 146199350 BVXIXFYEEHYVPR-INIZCTEOSA-N 400.357 2.229 0 1 HEAF COc1cc(C2=C(c3cn(CCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC 149588104 AZLMJFCIKMLKAZ-UHFFFAOYSA-N 422.437 2.227 0 1 HEAF Cc1ncc([C@H](CNC(=O)[C@H]2COc3ncsc32)N2CCC(F)(F)CC2)cn1 223956302 MWNYPZLZUURAMT-KBPBESRZSA-N 409.462 2.306 0 1 HEAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@H](CC[C@]4(O)C(=O)CO)[C@@H]3CC[C@@H]2C1 255200135 BKVRCCPOLGHPGO-XZGXYNADSA-N 406.519 2.432 0 1 HEAF O=C(O)c1ccccc1/C=C\c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586878170 APBFHYWWZMNXOB-YVMONPNESA-N 413.455 2.452 0 1 HEAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2cccn2C[C@@H]1[C@@H](O)c1ccncc1 963473002 QJYKQDDRKJJZPH-QMKZIPLGSA-N 405.454 2.103 0 1 HEAF C[C@@H]1CCCCCCCCC[C@H](O)C(=O)C[C@H](SC[C@H](O)C(=O)O)C(=O)O1 2356334630 KQOUUXPIBXWEMV-OHFALNGGSA-N 404.525 2.310 0 1 HEAF CC(=O)OCC1=C2[C@H](C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H]2OC(C)=O)OC1=O 2356392183 SAEWGKBOZNEEPM-QRQLOZEOSA-N 406.431 2.321 0 1 HEAF COc1cc(CNCCN2CCCC2=O)ccc1OC[C@H](O)CN1CCCCCC1 12387536 UMNKDGCCEUKBNJ-HXUWFJFHSA-N 419.566 2.023 0 1 HEAF CN1CCC=C(c2nsnc2OCCOc2nsnc2C2=CCCN(C)C2)C1 13471084 UNIBIORZSOWLTL-UHFFFAOYSA-N 420.564 2.285 0 1 HEAF Cc1ccc2c(=O)c(C(=O)c3ccccc3)cn(CC(=O)NC[C@H]3CCCO3)c2n1 20579552 JKTMWUFWZVMVNN-QGZVFWFLSA-N 405.454 2.231 0 1 HEAF COc1ccc2c(c1)C[C@H](NC(=O)CN1CCN(c3ccccc3OC)CC1)CC2 27553333 MSAXPMJMQDTEHN-HXUWFJFHSA-N 409.530 2.500 0 1 HEAF CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)sc1OC 45371827 RDOOMXMPQGODOC-UHFFFAOYSA-N 405.523 2.129 0 1 HEAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@@H](C(C)C)N2 82206896 WJZRAWLFRAGDOF-INIZCTEOSA-N 418.469 2.013 0 1 HEAF O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1 95903407 IHBMFOVJFIORJJ-XUVXKRRUSA-N 421.513 2.372 0 1 HEAF Cc1cnc(C(=O)Nc2cc(Br)cc([C@]3(C)COCC(N)=N3)c2)cn1 113656406 DHKBQTABDSGIGV-KRWDZBQOSA-N 404.268 2.402 0 1 HEAF Cn1cc(S(=O)(=O)NCc2cccc([C@@]3(Cc4ccccc4)CCNC3)c2)cn1 114246994 FSONNASPZTXNNS-JOCHJYFZSA-N 410.543 2.372 0 1 HEAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1 586936226 OEVNQQUIZBORIB-UHFFFAOYSA-N 416.356 2.151 0 1 HEAF CCOC(=O)CCOCCCOCCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1 587569978 TXCMEMIXFBDZIO-UHFFFAOYSA-N 408.451 2.277 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587763388 YHUBKLKZNTWEGQ-OGJWQKAUSA-N 413.287 2.359 0 1 HEAF Cc1ccc(-n2ncc([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)c2C)cc1 963225409 UMJDEBCFTVSXRS-ZJOUEHCJSA-N 416.485 2.060 0 1 HEAF NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3cccs3)c2C(F)(F)F)cc1 1857745766 OTCDLLASSKCSOK-UHFFFAOYSA-N 402.379 2.226 0 1 HEAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4cccc(OC)n4)C[C@H]3F)[nH]c2c1 2356721832 PLGNFLQSYHQSAX-CRAIPNDOSA-N 414.437 2.492 0 1 HEAF N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccc(O)cc1 27416205 JWVQBGHTIYQVCM-QAPCUYQASA-N 424.432 2.205 0 1 HEAF COc1cc(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2O)cc(OC)c1OC 28468695 RGVZPXBMAGNCEB-IEBWSBKVSA-N 418.446 2.148 0 1 HEAF CCNc1nc(NCC(C)(C)CNC(=O)COC)nc2cc(OC)c(OC)cc12 82119902 LZJRDDVIGYUKTH-UHFFFAOYSA-N 405.499 2.280 0 1 HEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2 95688484 CNRVBXYBTSVRFK-SIFCLUCFSA-N 419.522 2.388 0 1 HEAF CNC[C@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95728177 DXBKELYRTKEINM-BXTJHSDWSA-N 422.522 2.481 0 1 HEAF O=C(Nc1ccccc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CCCC1 95881370 ROTOGSPOPVMVOD-HXHBTQRASA-N 421.497 2.167 0 1 HEAF O=C1c2cc(OCCn3cncn3)ccc2-c2ccc(OCCn3cncn3)cc21 96927413 QWWSZLNDPNURMD-UHFFFAOYSA-N 402.414 2.239 0 1 HEAF COc1ccc(-c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)cn1 148150938 GPLVRZXLCTYXQU-UHFFFAOYSA-N 419.484 2.205 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 169690683 UJZZXCPUMDIVQI-URMJVEDKSA-N 408.498 2.161 0 1 HEAF COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccnc(C(=O)O)c4)CC3)c2c1 220785943 BYAMWHZYBUUWPE-UHFFFAOYSA-N 423.473 2.307 0 1 HEAF COC(=O)c1ccc(COc2c(Cl)cc(CN=c3nn[nH][nH]3)cc2OC)cc1 473152166 SHUINEJNMDAIKL-UHFFFAOYSA-N 403.826 2.261 0 1 HEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc3c(cc2[nH]1)OCCCO3 587227832 ZUJIJEMQFBQLMX-UHFFFAOYSA-N 410.430 2.267 0 1 HEAF Cc1cc(O)nc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653874576 KVJVRMPBHYYUQT-ULMSCDGUSA-N 419.407 2.334 0 1 HEAF Cc1sc2c(c1C)[C@]1(CS(=O)(=O)N2C)N[C@H](C(=O)O)Cc2cccc(F)c21 962894296 IJCZRZICKYMYEM-UGSOOPFHSA-N 410.492 2.126 0 1 HEAF Nc1ccccc1NC(=O)/C=C/c1cn([C@H]2C[C@@H](CO)N(Cc3ccccc3)C2)nn1 1772598287 CTWOFTWQZAJGOE-FWEDTRJPSA-N 418.501 2.320 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C)n4)CC3)n2)c1 1772640386 VFMCZWDUKKUMRG-UHFFFAOYSA-N 404.478 2.005 0 1 HEAF COC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccs3)c3ncccc23)[nH]c1=N 1857586343 IOMLFPPXSLEFST-UHFFFAOYSA-N 410.463 2.195 0 1 HEAF COc1ccc(C=CC(=O)NC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2356711695 PXKQLHCMZSGNRK-SJORKVTESA-N 409.511 2.391 0 1 HEAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4533659 XMCMXCREUODMES-NEWSRXKRSA-N 400.475 2.009 0 1 HEAF CN(CC(=O)N1CCN(c2ccccc2Cl)CC1)S(=O)(=O)c1cccs1 4789952 KVUFFFVQLCJLKK-UHFFFAOYSA-N 413.952 2.371 0 1 HEAF O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC(NCCc3ccco3)CC2)cc1 11786615 ZRWUQPNQZXFNTH-QFIPXVFZSA-N 424.545 2.479 0 1 HEAF CC(C)(CNC(=O)Cc1ccccc1)NC[C@H](O)COC(=O)c1ccccc1F 25968133 JFRLHSSSYLHHEK-KRWDZBQOSA-N 402.466 2.071 0 1 HEAF CCOC(=O)C(=O)N1[C@@H]2Cc3cc4c(cc3[C@H]1Cc1cc3c(cc12)OCO3)OCO4 27856173 UXEQRGIWLHIDSD-HZPDHXFCSA-N 409.394 2.430 0 1 HEAF COC[C@H]1CC[C@@H]2C1=C[C@]1(C)C(=C([C@H](C)COC(C)=O)C[C@@H]1O)[C@@H](O)[C@H](O)[C@@H]2C 34636075 JWXDGEQLSBXQMO-KJYHUIMWSA-N 408.535 2.224 0 1 HEAF in-vitro O=C(c1ccc(F)nc1)N1CCN2C(=O)c3cc[n+]([O-])cc3[C@]12c1ccc(Cl)cc1 115093309 NMQXEPABPCQYRK-OAQYLSRUSA-N 424.819 2.320 0 1 HEAF CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCNCC5)c4n3)nnc21 205861357 BKDNXYLZMURERH-UHFFFAOYSA-N 416.489 2.332 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cnc(C)c(N3CCC[C@H](N)C3)n2)n1 211013739 PUJNJBCBFYLKKR-INIZCTEOSA-N 401.478 2.212 0 1 HEAF COc1cccc(N2CCN(C(=O)CN3C(=O)C[C@@](C)(c4ccccc4)C3=O)CC2)c1 473088503 OPAROOWUPYVNPJ-DEOSSOPVSA-N 421.497 2.061 0 1 HEAF COc1cccc2cc3c(nc12)[C@](CCN1CCOCC1)(c1cn(C)nc1C)NCC3 963048981 AANHGNMGEIJCQJ-DEOSSOPVSA-N 421.545 2.397 0 1 HEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@H](c2ccns2)N1 963731973 RRKJYTYLLHDEGQ-BJLQDIEVSA-N 423.494 2.265 0 1 HEAF Cc1cc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc(C)c1O 1772649692 QIZCNBUXRJIWSF-APSNUPSMSA-N 404.430 2.473 0 1 HEAF CO[C@@H]1c2c(cc3c(c2C)CC(=O)O3)[C@]2(C)[C@H](O)CCC(C)(C)[C@]2(O)[C@H]1OC(C)=O 2356408524 ICWWZXFKPHCVNG-IHWDNLPISA-N 418.486 2.259 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NCc2ccc(F)cc2)C[C@H]1O 2356544441 PLUACQSWOXOCAK-MYGLTJDJSA-N 408.477 2.368 0 1 HEAF CO[C@@H]1[C@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@H](COCC(C)C)[C@H]1OC 13531645 PIZWMFCAHHZLPW-BVJIBDCISA-N 412.479 2.101 0 1 HEAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@H](O)[C@@H]1Cc2ccccc2O1 26985466 FWDLFXCIZVLKES-XKKSNUGGSA-N 402.487 2.466 0 1 HEAF COC(OC)[C@H]1CSCN1C(=O)[C@@H]1CSCN1C(=O)OCc1ccccc1 28255327 LESSYCUNWACSLT-LSDHHAIUSA-N 412.533 2.219 0 1 HEAF COc1cc2c(S(=O)(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2cn1 28826944 LHMWTBKZSSXQOL-CQSZACIVSA-N 414.487 2.107 0 1 HEAF CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1 72118082 OEHIDBCDQAUDJR-CMZRPVNOSA-N 416.948 2.229 0 1 HEAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2CC 95879573 VWZVCDVDASQCPI-WOCPDCHHSA-N 407.514 2.138 0 1 HEAF O=C(C[C@]1(O)C(=O)Nc2ccc(O)cc21)c1ccc(I)cc1 103256309 AQGNSNYKMAMZSA-MRXNPFEDSA-N 409.179 2.410 0 1 HEAF CCN(CC)S(=O)(=O)c1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587255269 AUJXYHJQNWRQKH-CQSZACIVSA-N 410.540 2.195 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCCO3)CC(=O)c2cc(C)cc(N)c2O1 587406942 FZIJAADMTQJRQG-QFIPXVFZSA-N 411.410 2.341 0 1 HEAF CC(C)(C)c1ccc(-c2cc(N3CCC(CNS(N)(=O)=O)CC3)ncn2)cc1 1772590100 NXRZJIQNYXZYAU-UHFFFAOYSA-N 403.552 2.451 0 1 HEAF O=C(NN1CCSCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 1772645003 UWTMOFZHDCRQND-UHFFFAOYSA-N 417.556 2.127 0 1 HEAF C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CNC[C@H]2CCCO2)cc1 7999780 YZUYHOIKXKAAFN-SOLBZPMBSA-N 409.552 2.345 0 3 HEAF O=C(C[C@@H]1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35274896 YCVKPMKXQJEDIS-KRWDZBQOSA-N 420.473 2.456 0 1 HEAF COc1cc2nc(N3CCCN(C)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125461 KTDAOQZDVKEOST-HNNXBMFYSA-N 401.511 2.380 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)n1 116823574 UXUYZHOTBROARG-CALCHBBNSA-N 403.490 2.097 0 1 HEAF CC(=O)Nc1cccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)c1 147217769 QSCWVRVQWBJERI-FQEVSTJZSA-N 419.840 2.222 0 1 HEAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@]1(O)C[C@H](OC)[C@H]2C[C@H]4[C@H]1[C@H]2OC(C)=O 256444577 MLYKFKUTKJPICF-TUCNWTOZSA-N 419.562 2.085 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC=Cn3c2ncc(C(=O)O)c3=O)N1 587793626 RQIQSYSVKSUVNK-NIVTXAMTSA-N 420.238 2.495 0 1 HEAF CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CCC(=O)[C@](C)(CO)[C@@H]3CC[C@]2(C)[C@]2(C)[C@H](O)C[C@@H](O)[C@H]12 2356416283 OERMPMWDLHDGOO-JXRQYPALSA-N 422.562 2.470 0 1 HEAF CC(=O)OCC(C)=CCCC1=C[C@H](C[C@](C)(O)[C@H](O)CCC(C)=CCO)OC1=O 2356485383 DTIXDZMBHXHHCG-SJBKTWHCSA-N 410.507 2.349 0 1 HEAF COc1ccc(CN2CCC(O)(c3csc(CN4CC[C@H](O)C4)n3)CC2)cc1 2356752810 SXHADMWWDILJIB-KRWDZBQOSA-N 403.548 2.202 0 1 HEAF CCCc1cc(CN(C)C(=O)C[C@@]2(c3ccccc3OC)CC(=O)N(C)C2=O)n[nH]1 14993656 FKZQDZBWNRVFOP-QFIPXVFZSA-N 412.490 2.046 0 1 HEAF CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15957197 XDWSCOYZQNIZKJ-MOPGFXCFSA-N 423.469 2.089 0 1 HEAF biogenic COc1cc(C2=NN(C(N)=S)[C@@H](c3ccc(N)cc3)C2)ccc1OCC(=O)O 28713523 CRGPRBPPOLIIFH-OAHLLOKOSA-N 400.460 2.136 0 1 HEAF Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)N2CCN(C)CC2)n1 40954680 YPEJNKQAWSMGFW-UHFFFAOYSA-N 422.938 2.161 0 1 HEAF CCOC(=O)[C@H](CCc1ccc(C(=N)N)cc1)Cn1cnc2ccc(C(=N)N)cc21 58504708 ONCZGANFIGDBJF-QGZVFWFLSA-N 406.490 2.417 0 1 HEAF O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cccnc1 73196892 IVGTZIPKVLNAIN-UHFFFAOYSA-N 415.452 2.232 0 1 HEAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1CC1CCCC1 95866980 UTOQIOHYDDCDID-MPJJRAAHSA-N 423.513 2.237 0 1 HEAF COc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23CN(C)CCC3=O)cc1 96903036 SDBUNZYEHWOPQJ-YGOYIFOWSA-N 405.498 2.463 0 1 HEAF COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 102773134 WEUXUTVYGHNHLL-APXORSLESA-N 423.487 2.278 0 1 HEAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cccc(N2CCC(O)(C3CC3)CC2)n1 139813580 CVLDWMLKVFHERL-BRFMOOIASA-N 411.546 2.492 0 1 HEAF Cc1onc2c1C[C@]1(CC2)Cc2ccc(Br)cc2[C@@]12N=C(N)N(C)C2=O 201206003 NNUFAJAZXXDMCS-OALUTQOASA-N 415.291 2.459 0 1 HEAF COc1cccc(N2CCN(C(=O)CN3C(=O)C[C@](C)(c4ccccc4)C3=O)CC2)c1 473088508 OPAROOWUPYVNPJ-XMMPIXPASA-N 421.497 2.061 0 1 HEAF Cc1ccc(N2CCNCC2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccccn2)C3)n1 473162876 WDUZDRFTFHZVIO-QYZOEREBSA-N 407.518 2.267 0 1 HEAF CN(Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)S(=O)(=O)c1cccnc1 586928650 HEZIYZFCYFSSIT-UHFFFAOYSA-N 406.777 2.192 0 1 HEAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(C)C 586932448 FRGYILPNFSFBMZ-INIZCTEOSA-N 416.569 2.230 0 1 HEAF O=C(Nc1ccc(F)cc1F)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@@H]1O 2356296252 KTYZKHIROMQOPR-FQBWVUSXSA-N 416.384 2.162 0 1 HEAF CC1=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)CC[C@H](O)C(=O)CC1 2356441559 WXSOPQHIBDVTDR-GFAXVBBKSA-N 417.546 2.338 0 1 HEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@H]3O[C@H](C)[C@](C)(O)[C@]3(C)[C@@H]2O)c1C 2356710452 DTHZYTRJZMDQLM-HNWGFCDJSA-N 404.459 2.344 0 1 HEAF COc1cccc2nc(C[C@@H]3CN(C(=O)C4CCOCC4)CC[C@H]3CC(=O)O)[nH]c12 2356758869 MRPQTAYNPQSQAP-JKSUJKDBSA-N 415.490 2.480 0 1 HEAF C[C@H](CC=CC=C[C@@H]1CC[C@]2(C[C@@H]3OC[C@](C)(CO)[C@@H]3O2)O1)OC(=O)[C@H](C)[C@@H](C)O 2356803022 WQRQNTBLSXFXCG-PEHUZEPWSA-N 424.534 2.499 0 1 HEAF CC[C@H]1CN(C(=O)c2cccnc2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1 5412680 FXDPZLRTOLVEQZ-WMZOPIPTSA-N 401.507 2.372 0 1 HEAF biogenic O[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCN(Cc2ccccc2)CC1 22930965 QSORSTVWDXYFBM-JOCHJYFZSA-N 416.529 2.470 0 1 HEAF Cc1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1 29126617 HBVOPZSHIAEOOF-UHFFFAOYSA-N 408.568 2.029 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1cccs1 40786718 MHIFJQGGWYMHDA-NYIPXNJDSA-N 408.520 2.465 0 1 HEAF CS(=O)(=O)N1CCN([C@H](c2cncnc2)c2ccc(C(F)(F)F)cc2F)CC1 72100810 TXJQQKATRADULL-MRXNPFEDSA-N 418.416 2.301 0 1 HEAF COC(=O)c1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)C[C@@H](C(C)C)N3)cc1 82206534 DDYAEGBQSPBKSM-INIZCTEOSA-N 400.479 2.440 0 1 HEAF C[C@@H](CO)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175432 LDNIUCWLQDAARQ-ZDUSSCGKSA-N 418.461 2.391 0 1 HEAF Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OCCN3CCCCC3)c12 96914045 CWUJKJLGPWIJDS-UHFFFAOYSA-N 401.507 2.424 0 1 HEAF C[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2cc(Cl)ccc2c1=O 101697296 JLHHXKONHWWYIH-ONGXBYRLSA-N 406.829 2.230 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@@H]3C2)nc(C)c1C 116823379 VNBIOEPAPUOFJO-QZTJIDSGSA-N 417.517 2.406 0 1 HEAF C[C@]12CC(=O)[C@@H]3[C@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@H]1CC[C@@]21OCO[C@]12COCO2 253643392 CRFLMPYREFTPKJ-YOSXPVGSSA-N 422.474 2.286 0 1 HEAF CN(C)CCNc1nc(N2CCOCC2)nc(O)c1-c1nc2ccccc2s1 1772636740 XYPKSIKSTOOQLU-UHFFFAOYSA-N 400.508 2.269 0 1 HEAF COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CCN1C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C1=O)CC2 8017660 IGEZAFVOCVYQQE-WGEYYNINSA-N 424.497 2.347 0 1 HEAF CCOC(=O)c1c(N2CCN(C(=O)OCC)CC2)c2ccc(C)nc2n(CC)c1=O 26379959 FJSPHUIRPDFXDX-UHFFFAOYSA-N 416.478 2.180 0 1 HEAF COc1ccc2cc(-c3cn([C@@H]4C(=O)N5[C@@H](C(=O)O)[C@H](C)S[C@H]45)nn3)ccc2c1 28869334 AFRCQWYMOMDPCJ-LBKLHDDRSA-N 410.455 2.405 0 1 HEAF CCCNC(=O)CC[C@@H](NS(=O)(=O)c1cc(C)ccc1Cl)C(=O)NCCC 40900487 PFOSGCCETGIFMO-OAHLLOKOSA-N 417.959 2.128 0 1 HEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)N[C@H]4CCCCNC4=O)C3)co2)cc1 82069343 ZXPPHLZEDKZGGV-MSOLQXFVSA-N 424.501 2.287 0 1 HEAF O[C@@H](COCc1ccccc1)Cn1cc(CN2CCN(c3ccccc3)CC2)nn1 82150743 LWWHEYAMDGDKQR-HSZRJFAPSA-N 407.518 2.178 0 1 HEAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 82211703 VVMVJZXHNDABQD-NMDXIQABSA-N 419.566 2.256 0 1 HEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C 95716879 RKZAWSNVBKVBTN-FTRWYGJKSA-N 419.547 2.079 0 1 HEAF C/C=C/c1ccc([C@H]2[C@H](CO)N(C(=O)c3cnccn3)C23CN(C(=O)CC)C3)cc1 95794337 ZGFDLKBTWVUNFX-UEDNFGOZSA-N 406.486 2.101 0 1 HEAF CCOC(=O)CN1C(=O)COc2cc(N3C(=O)c4ccc(C)cc4C3=O)c(F)cc21 103175978 LQIFMIOSFNAFND-UHFFFAOYSA-N 412.373 2.223 0 1 HEAF CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 111963259 IXWWTVSMMIIIFZ-MDJVJMPMSA-N 400.475 2.406 0 1 HEAF Cn1nc(-c2nc3cc4cn[nH]c4cc3[nH]2)c(I)c1C(=O)O 587180582 HEZYYBJDEUJKAJ-UHFFFAOYSA-N 408.159 2.143 0 1 HEAF COc1cc2c3c(c1)O[C@@]1(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587436706 UNBQBHYPJXEEHZ-AYSMAOOMSA-N 417.458 2.072 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1c(Cl)nc(N)nc1N1CCCC1)NCC2 962927652 WXGKZHAIWJXINE-INIZCTEOSA-N 400.914 2.249 0 1 HEAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCN1CCOCC1)c1cn(C)nc1C 963632088 FKDBZXPIIUNSBW-QMHKHESXSA-N 414.550 2.246 0 1 HEAF COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1CCO2 1772593226 WJQKCWNAKUURRT-YCRPNKLZSA-N 404.507 2.077 0 1 HEAF O=C(NCc1ncccc1F)c1cnn(C2CN(CCc3nc4ccccc4[nH]3)C2)c1 1857551030 MNUBVKDGFRAMGO-UHFFFAOYSA-N 419.464 2.323 0 1 HEAF COc1ccc2ccc(OCC(=O)NS(=O)(=O)c3ccc(N)cc3OC)cc2c1 1857578794 JLIDTTQDLTURSD-UHFFFAOYSA-N 416.455 2.323 0 1 HEAF COC(=O)C=Cc1ccc(O[C@H](CO)[C@H](O)c2ccc(O)c(OC)c2)c(OC)c1 2356524284 XWOOQJJWTAZMFU-TZIWHRDSSA-N 404.415 2.069 0 1 HEAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2cc(COc3ccccc3)nn2)cc1 2356838954 MEXCOUMQRZEUCX-YSFYHYPLSA-N 420.469 2.303 0 1 HEAF O=C1CSc2ccc(OC[C@H](O)CN3CCN(c4ccc(F)cc4)CC3)cc2N1 27524079 NYHDZOLJPWXMLQ-QGZVFWFLSA-N 417.506 2.432 0 1 HEAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)Cc3ccccc3)[C@H](C)[C@H]12 29396175 NYONOUASWIWVNY-HBJVGIJOSA-N 406.529 2.290 0 1 HEAF COc1ccccc1-n1c(-c2ccc(O)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 45319498 KGTFIDITYWRJSR-UHFFFAOYSA-N 417.425 2.355 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)NC[C@@H]1C 95692406 UYCGUZMTEQILNL-NJSLBKSFSA-N 416.478 2.021 0 1 HEAF O=C(C1CC1)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21 95894072 AHOMLUZFUZINTF-SLFFLAALSA-N 416.474 2.100 0 1 HEAF CCN(CC)c1nccc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)n1 96272372 ILYIIUXVBQOOOQ-ZDUSSCGKSA-N 403.512 2.236 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](F)CCN32)cc1 96941598 PMIOISBRESTOJW-UJMXGEILSA-N 424.451 2.378 0 1 HEAF N#Cc1nc(C(=O)NCC[C@@H](N)C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146704215 OQFXFMOTHZNHMS-MRXNPFEDSA-N 406.398 2.136 0 1 HEAF Cn1nccc1CS(=O)(=O)Cc1nc2c(Cl)c(Br)cnc2[nH]1 586922641 YABNSCRSNPVEIQ-UHFFFAOYSA-N 404.677 2.222 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCOCC3)nc3ccc(C)cn3c1=O)O2 587396318 ZCFJKVOBJBSFAK-SFHVURJKSA-N 420.469 2.437 0 1 HEAF COC(=O)[C@@]1(c2nc(N)sc2Br)CC(=O)c2cc(C)cc(N)c2O1 587413834 PRYQEERIRFNODC-HNNXBMFYSA-N 412.265 2.412 0 1 HEAF Cc1nn([C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2Cc2cccc3ccccc23)c(C)c1C 618014889 KUXBLQJIXCAOQL-TUNNFDKTSA-N 418.501 2.399 0 1 HEAF COCCOCCO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5 1772592440 HMKPGTFNJXGKMA-JIAAILLZSA-N 401.503 2.188 0 1 HEAF Cc1c2ccccc2nc2c1c(C(F)(F)F)nn2CC(=O)N1CCN(CCO)CC1 1772626851 PXVMRIZLTPCAJT-UHFFFAOYSA-N 421.423 2.048 0 1 HEAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H]2CCC[C@H]2O)[nH]1)C1CC1 1857770578 UHUHOBBXPQIHRY-SCDSUCTJSA-N 408.428 2.332 0 1 HEAF C/C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1 13478680 WMLSUDJRWSISOE-SJRGWWARSA-N 410.474 2.117 0 3 HEAF COc1ccc([C@@H]2O[C@@H](O)[C@H]3[C@@H]2[C@@H](O)O[C@H]3c2ccc(OC)c(OC)c2)cc1OC 6182308 ZODXEYLSGARSCY-KKFDQILXSA-N 418.442 2.433 0 1 HEAF biogenic COc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 13153776 OZKGIYOKWNOVAS-DOKOSKEHSA-N 411.454 2.253 0 1 HEAF COc1cc2c(c(OC)c1OC)OC[C@@H](c1cc(O)c(OC)c(OC)c1O)[C@H]2O 14616683 NBOVJURIMDHEEI-FZMZJTMJSA-N 408.403 2.350 0 1 HEAF biogenic O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1C(=O)C[C@@H]2CCCC[C@@H]21 58591357 XEGCIXXHXOFOMO-ULQDDVLXSA-N 418.446 2.048 0 1 HEAF CC(C)NC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)Cc1ccccc1)C2 95794696 QHJIPVCYXAQFBO-IRLDBZIGSA-N 407.514 2.388 0 1 HEAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccccc1 95907242 YYWVJIKCQJEWQE-XUVXKRRUSA-N 400.450 2.171 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(C)n1 113655948 QCCWNEWVJSSXTH-SFHVURJKSA-N 409.368 2.033 0 1 HEAF Cc1ccc(-n2nc([C@H]3COCCN3)cc2NC(=O)c2cnn3cccnc23)cc1 203734849 DDOSWAHACIQEBR-GOSISDBHSA-N 403.446 2.137 0 1 HEAF Cn1nc(C(=O)O)c(I)c1-c1nc2cnc(Cl)cc2[nH]1 587179899 IROLWYGFEARFTC-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(C(=O)NCCC(=O)O)Oc3ccccc31)O2 587387952 VEMIABDSEOFRNH-JOCHJYFZSA-N 408.410 2.305 0 1 HEAF CC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962906938 ROXHKJPCETXJPF-QSAZIKIQSA-N 424.428 2.141 0 1 HEAF CN1C(=O)C[C@@H]2CNC3(CC4(CN(S(=O)(=O)c5ccccc5)C4)C3)c3cccc1c32 963021398 GTYQZCCGLAEHQR-MRXNPFEDSA-N 423.538 2.420 0 1 HEAF CO[C@@H]1c2c(cc3c(c2C)CC(=O)O3)[C@]2(C)[C@H](O)CCC(C)(C)[C@@]2(O)[C@H]1OC(C)=O 2356408527 ICWWZXFKPHCVNG-OTWHFAOWSA-N 418.486 2.259 0 1 HEAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@H](OCC)[C@]2(C)[C@@H]1C 2356635147 TWSRLCCYGOXTJW-PAMDGUPXSA-N 408.491 2.402 0 1 HEAF Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1N 1649360 OFKYAKASINNOHF-UHFFFAOYSA-N 414.291 2.185 0 1 HEAF CN(Cc1ccco1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068344 RNWXVWOPMMYOMZ-AWEZNQCLSA-N 406.489 2.096 0 1 HEAF O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)N1CCC[C@H]2CCCC[C@@H]21 20530413 WYYJZKFHHNXXBN-BEFAXECRSA-N 417.531 2.378 0 1 HEAF Cc1c(CC(N)=O)c2cc(OCCCC3=NNNN3)ccc2n1Cc1ccccc1 27564412 VRUQWFLVWRTNID-UHFFFAOYSA-N 406.490 2.111 0 1 HEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO 37246850 NBMKJKDGKREAPL-HDUHIXIVSA-N 408.922 2.165 0 1 HEAF CCOC(=O)N1C[C@@H]2Cc3[nH]ncc3[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 45317583 ODXCKTHCSHIYDL-LRDDRELGSA-N 410.883 2.192 0 1 HEAF CN([C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)S(=O)(=O)c1ccc(F)cc1 66259138 HLWCJDUVRWNSEA-CQSZACIVSA-N 417.462 2.438 0 1 HEAF Cc1ccc(C(=O)Nc2ccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)cc2)cc1 82151517 KMYHPJQLQCTSTF-UHFFFAOYSA-N 403.442 2.198 0 1 HEAF CC(C)NC(=O)N[C@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO 95675495 IVGXTVZUVQFGHY-AOIWGVFYSA-N 405.474 2.090 0 1 HEAF COC[C@@H]1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 116510083 HLXPYAHSGDXUCD-ZACQAIPSSA-N 421.567 2.251 0 1 HEAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)ncc(Br)c3[nH]2)c1 586930670 VJNSEEYVCUJLSA-UHFFFAOYSA-N 421.074 2.125 0 1 HEAF COc1cc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)ccc1OCC(=O)NC(C)C 587217288 BVRMVIFJGDEART-UHFFFAOYSA-N 410.430 2.473 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2cccn2C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769736 TWIRHMYIMVHSJG-LIRRHRJNSA-N 408.376 2.312 0 1 HEAF COC1CCC2(CC1)Cc1ccc(N3CCC(F)(F)C3)cc1[C@]21N[C@H](N)N(C)C1=O 1772657414 PPDRNXAGGDENCV-LGTANONZSA-N 420.504 2.163 0 1 HEAF CC(=O)N[C@H](C(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@H](O)[C@@]2(C)C2=C1C(=O)OC2)C(C)C 2356509193 HBMYEJCMSBLMPA-DJNKHXQUSA-N 407.507 2.119 0 1 HEAF CC(C)=C1NC(=O)[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O 2356795305 LUDWRJUIKAQILK-UZUQRXQVSA-N 416.437 2.048 0 1 HEAF O=S(=O)(N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCc1ccccc1)c1ccc(Cl)cc1 2356841362 NHQDEQASJWXVNP-AKHDSKFASA-N 409.891 2.370 0 1 HEAF COC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2C[C@H](OC)C3)n1 3947632 NLXDPEKMLIRKRW-BBRMVZONSA-N 413.453 2.388 0 1 HEAF Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)=C(c1ccccc1)c1ccccc1 26817658 FAQRMZMWVOGCTE-WTWCKAPFSA-N 420.469 2.312 0 1 HEAF COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCCCC3)O[C@H]2CO)c1 95677823 LPRUTVLBIHKZIS-OTWHNJEPSA-N 405.495 2.128 0 1 HEAF CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3ncccc3=O)c2)CC1 96909773 NHOADDYVULGMNI-UHFFFAOYSA-N 411.506 2.404 0 1 HEAF O=S(=O)(c1ccccc1F)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cncnc2)cc1 100114404 BSZUFQHHYDJLOW-CEQLMSFQSA-N 410.474 2.411 0 1 HEAF CCN1CCN(Cc2nc3ccc(C(=O)N(C)C)cc3c(=O)n2-c2ccccc2)CC1 200479580 ZBHPNMAKGAPRJK-UHFFFAOYSA-N 419.529 2.225 0 1 HEAF NS(=O)(=O)c1cccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12 587161278 LWJZFSZCXHMORZ-UHFFFAOYSA-N 406.830 2.310 0 1 HEAF CC[C@H](O)[C@@H]1CCC[C@@H]2[C@@H]3C(=CCCN12)OC(=C1OC(=O)C(CO)=C1OC)[C@@H]3C 2356597730 SKRHLHLYXMJBNB-JLPXDJIOSA-N 405.491 2.212 0 1 HEAF CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1 95602364 SSZHWEIPTSVDDB-QGZVFWFLSA-N 407.478 2.102 0 3 HEAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cnccn2)C1 4546131 CPLWUKDJYFTQKP-IEBWSBKVSA-N 412.490 2.201 0 1 HEAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)ccc21 4958960 MYPQDPNNNWRKPN-ZDUSSCGKSA-N 416.455 2.298 0 1 HEAF Cn1c(C2CCC2)nc2cc(C(=O)NC(C)(C)CO)cc(NC(=O)[C@H]3CCCO3)c21 12099344 QKEAZLRDJRAFNZ-QGZVFWFLSA-N 414.506 2.459 0 1 HEAF O=C(O)C[C@H](NC(=O)c1cccn2c(/C=C/C3CCNCC3)nnc12)c1cccnc1 26578801 JOAIUWNMPCYJNG-QWNKOJSDSA-N 420.473 2.083 0 1 HEAF NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)O1 28364459 FEMYJOVIVFRKPR-FQEVSTJZSA-N 411.531 2.471 0 1 HEAF COC(=O)[C@]12C[C@H]3C[C@H]4[C@H](C)OCN(CCc5c1n(c1cc(OC)ccc51)C3=O)[C@@H]42 28375970 DNEVHIXJXTXNST-HFUBAKAGSA-N 410.470 2.344 0 1 HEAF CNc1nc2sc(-c3cccc(CNS(C)(=O)=O)c3)nc2c2c1ncn2C 40954846 POVJWLXOAPPGME-UHFFFAOYSA-N 402.505 2.336 0 1 HEAF CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-n3cc(CO)c(C(F)(F)F)n3)cc2C1 66258676 KVACFUDZDAGYCG-CQSZACIVSA-N 403.426 2.178 0 1 HEAF CCOc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21 84615055 SDUSZIZNEWLDTB-GHVWTTSJSA-N 415.881 2.403 0 1 HEAF O=C1O[C@@H](COC(=O)N2O[C@@H]3C=C[C@@H]2C3)CN1c1ccc(N2CCOCC2)c(F)c1 101950058 QHHIXCZDVDHZTN-BZUAXINKSA-N 419.409 2.068 0 1 HEAF CN(CC(=O)Nc1ccccc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140394348 SYCAONFXQKHLNO-HXUWFJFHSA-N 401.417 2.015 0 1 HEAF C[C@@]12CC(=O)O[C@@H]1[C@]13C[C@@]4(CO)[C@H](CC[C@H]5CCC=C5[C@]45CCC(=O)O[C@H]15)CN3C2 169655578 WFFPYMROVFKGGJ-DFAHMUSMSA-N 413.514 2.197 0 1 HEAF CC1=C[C@H](CNC(=O)Cn2cnnn2)[C@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 2356522091 WKNIWGSOWNKKQA-BBWFWOEESA-N 408.510 2.158 0 1 HEAF Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)cc1C 6999486 VODXKJKKCBKBGD-UHFFFAOYSA-N 408.418 2.097 0 3 HEAF COc1ccc(CN2CCN(c3ncc(C(=O)NCC4CCOCC4)o3)C2=O)cc1 205230175 HEWYTSIOKNHMDX-UHFFFAOYSA-N 414.462 2.282 0 3 HEAF CCCC[C@H](C)[C@H](O)[C@H](O)C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N 5822018 UWWVLQOLROBFTD-OFFHYKNXSA-N 405.620 2.331 0 1 HEAF in-vitro COc1cc(CNCc2nccn2C)ccc1OC[C@@H](O)CN1CCCCCC1 12206700 KWRBMKYMZWZWIP-IBGZPJMESA-N 402.539 2.334 0 1 HEAF COc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3[C@H](OC(C)=O)OCC=C4CN5CC[C@]21[C@@H]5C[C@@H]43 31500787 COYAPIDJCSAGJF-QECFBVRUSA-N 424.497 2.238 0 1 HEAF CCNc1nc(N2CC[C@@H](NC(=O)c3ccncc3)C2)nc2cc(OC)c(OC)cc12 82119227 XXYZJVZGNRYUEA-OAHLLOKOSA-N 422.489 2.483 0 1 HEAF O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N(C1CCCCC1)CC2 95595825 ZVQFIOWINQBDIN-UHFFFAOYSA-N 413.449 2.412 0 1 HEAF COc1cccc(N[C@H](CC(N)=O)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1 202049724 OUQJVOKQUDFUHE-OAHLLOKOSA-N 410.459 2.476 0 1 HEAF COc1ccccc1N(C(=O)c1ccco1)[C@@H]1CCN(CCn2cnnn2)C[C@H]1C 253930797 YYBOYVIZMAMBAX-IAGOWNOFSA-N 410.478 2.332 0 1 HEAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NC(=O)c2ccc(OC)cc2)CN(C)C(=O)C1 2356298957 MOSSWPXQYCTQGP-MSOLQXFVSA-N 403.523 2.311 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)CC[C@H]2NC(=O)c1c(F)c(F)c(F)c(F)c1F 13686415 GSDOCCQCQXIOCL-SECBINFHSA-N 406.332 2.447 0 1 HEAF in-vivo CS(=O)(=O)c1ccc(-c2ccc3c(N[C@H]4CCOC4)c(C(N)=O)nnc3c2)cc1 95588437 PFHLDEWGWJUBDF-AWEZNQCLSA-N 412.471 2.000 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccccc2)O[C@H]1CO 95904611 SSQYPZIBUMVVPD-BBWFWOEESA-N 402.451 2.350 0 1 HEAF COc1cc(Cl)ccc1CCS(=O)(=O)Nc1cc(C)ccc1S(N)(=O)=O 147670975 ISZGJPAGBUPEKN-UHFFFAOYSA-N 418.924 2.289 0 1 HEAF O=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(-c4cnc(F)cn4)c3CCN12 149261412 SRBCTNONXWSPGY-UHFFFAOYSA-N 415.432 2.438 0 1 HEAF COc1cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2cc1OC 587134298 LSIHRXGRNYGMLU-UHFFFAOYSA-N 401.366 2.476 0 1 HEAF C=CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(I)cc2)C1 621478101 AJRKTTPVVXYTAQ-SNVBAGLBSA-N 406.245 2.025 0 1 HEAF COc1ccc2nc(NC(=O)[C@H]3C(=O)NC(=O)N(c4ccccc4)C3=O)sc2c1 1772584083 KRXOIBCNYBERAA-AWEZNQCLSA-N 410.411 2.143 0 1 HEAF Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1 5005334 LADAQJZXHQNBLN-UHFFFAOYSA-N 418.563 2.105 0 3 HEAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCOCCO 4152530 YKWFTYFWCWBROT-MJGOQNOKSA-N 404.488 2.364 0 1 HEAF Cc1c(Sc2ccccc2)n(COCCNC(=O)c2ccccc2)c(=O)[nH]c1=O 6520192 QLEQYJKIVYTXLO-UHFFFAOYSA-N 411.483 2.400 0 1 HEAF COc1ccc(CNc2nc(N(CCO)CCCO)nc3c2ncn3C(C)C)cc1 26468761 YARUXAJBVUMBKR-UHFFFAOYSA-N 414.510 2.209 0 1 HEAF Cc1cc(N2CCC[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 35276416 KGCBJOGQMCNHQZ-QGZVFWFLSA-N 420.473 2.375 0 1 HEAF CC(C)[C@H]1CN(C)CCN1Cc1ccc2cc3c(cc2n1)C[C@]1(C3)C(=O)NC(=O)[C@H]1C 221245693 JFQVNOLOYOZRPO-PKHVTESESA-N 420.557 2.384 0 1 HEAF Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)NC1CCCCC1)C(=O)O 473153110 YSINJGWKWOYEQD-QGZVFWFLSA-N 412.490 2.499 0 1 HEAF C[C@@H](O)Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586893737 WGFLLOOZSCMJAP-LLVKDONJSA-N 418.436 2.409 0 1 HEAF CCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2c1c(Br)cc1n[nH]cc12 587622543 CKNXFSUAUGNULP-NSHDSACASA-N 405.252 2.343 0 1 HEAF COc1ccc2c(c1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(O)(O)C2=O 587822423 NZWVSJGJCMLGSS-NIVTXAMTSA-N 422.250 2.252 0 1 HEAF Cc1ccccc1OCCN[C@@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 653833254 RHOLYPCFUBNRPR-SFHVURJKSA-N 411.546 2.438 0 1 HEAF O=C(N=c1ccnc(NCCN2CCOCC2)[nH]1)c1ccc(-c2ccccn2)s1 1857551028 LYQLNNIPOMUXGH-UHFFFAOYSA-N 410.503 2.018 0 1 HEAF CC1(C)O[C@@]2([C@@H]3C[C@H](CO)C[C@@H](Cc4ccc(=N)[nH]c4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356731451 OCGMXCUROZSVPM-BXAZWGAJSA-N 417.594 2.489 0 1 HEAF CCOC(=O)[C@@H]1CCCN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1 6797393 BBDSOXZZMHZUOR-MRXNPFEDSA-N 410.474 2.231 0 3 HEAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC(C)C 12479691 YHQBMKXDIWIFIZ-WMLDXEAASA-N 406.504 2.371 0 3 HEAF COC(=O)N1CC[C@H](Oc2cccc(Nc3c(C(N)=O)cnc4c3c(C)nn4C)c2)C1 3955617 ILTIMOPOVHETED-HNNXBMFYSA-N 424.461 2.339 0 1 HEAF CCCCOC1(OC)C(Br)=CC(O)(CC(N)=O)C=C1Br 5821437 IKUMLOOFWYUABH-UHFFFAOYSA-N 413.106 2.324 0 1 HEAF biogenic O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc12 13737596 JLXHZLBMPZZJRK-LJQANCHMSA-N 402.328 2.172 0 1 HEAF CN(C)c1ccc(C(=O)N2CCN3C(=O)c4ccc(Cl)cc4NC(=O)[C@@H]3C2)cc1 25206974 MTNOIYDZSCXFIH-SFHVURJKSA-N 412.877 2.325 0 1 HEAF biogenic COCCOc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 28949419 SSROIERHJDEKFJ-UHFFFAOYSA-N 401.492 2.375 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCNC2)sc1CO 84756766 WVQDZOQRTFHSSW-LRDDRELGSA-N 422.938 2.393 0 1 HEAF Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2cnn(C)c2n1 299826138 FKVKKUVGZUOHIO-UHFFFAOYSA-N 422.533 2.468 0 1 HEAF CCNC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587230054 GMTNHKRSGGGRTQ-UHFFFAOYSA-N 402.476 2.441 0 1 HEAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OC[C@H]1CCO1 1857557800 LJSKBLDXVGXGRO-CQSZACIVSA-N 410.879 2.336 0 1 HEAF CCOC(=O)c1[nH]c2ccccc2c1C(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)OC 1645823 KBKCITLFWGMLKS-NSHDSACASA-N 414.336 2.138 0 1 HEAF COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCCCN1CCCC1=O 7005617 ZLIFDAOCQSRBTO-UHFFFAOYSA-N 407.492 2.258 0 1 HEAF O=C(N1CCOCC1)N(CCO)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682638 KFXNTVQJLUWUPO-UHFFFAOYSA-N 416.318 2.250 0 1 HEAF COc1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 29220284 FMJGZLFHGBFKTH-KXVNXVSASA-N 422.330 2.041 0 1 HEAF CS(=O)(=O)Nc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40863432 DRWKHADCISJDTN-UHFFFAOYSA-N 415.406 2.487 0 1 HEAF COC(=O)CC[C@@H](NC(=O)c1ccc(/C=C2\SC(=S)N=C2O)cc1)C(=O)OC 43066628 BMEZNDRMNNNTTN-FNWMBBJUSA-N 422.484 2.240 0 1 HEAF CCN1CCN[C@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 84712680 LYVSDTIOGHBKGO-HNNXBMFYSA-N 400.354 2.437 0 1 HEAF CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@H](C)O)[C@](C)([C@@]2(C)CC1)[C@@]31CO1 85562911 MUIQEOKJENXWJC-MSZWXLRXSA-N 404.503 2.445 0 1 HEAF Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)[C@@H](C)C2)s1 96921531 FWSUSEHQAWXGOT-LBPRGKRZSA-N 404.517 2.468 0 1 HEAF COc1ccc2nc(COc3ccc(C[C@]4(O)SC(=O)NC4=O)cc3)n(C)c2c1 299854381 XNQOLTRRIYKGSB-FQEVSTJZSA-N 413.455 2.375 0 1 HEAF O=C(N[C@H](Cc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)O)OCc1ccccc1 587204278 WZDLTDXDNOSPLE-CQSZACIVSA-N 401.350 2.322 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCOCC2)(c2cnn(C)c2)N1 587762891 GRGTVUUISWLNCC-ORAYPTAESA-N 423.330 2.432 0 1 HEAF O=C(NCc1ncccc1F)c1cnc(CCNCCc2nc3ccccc3[nH]2)o1 1857616588 IAAKEJBSOKSMGL-UHFFFAOYSA-N 408.437 2.390 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCCN1[C@H]2[C@H]3[C@H](C)C(=C1OC(=O)C(OC)=C1C)O4 2356347060 ARNXIFIKBFAWQG-LKRLJGHLSA-N 405.491 2.451 0 1 HEAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@H](COC)C(C(=O)O)=C3C1 2356369202 CYLDTKCHROMTCA-WZKYKZITSA-N 416.566 2.276 0 1 HEAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@H](COC)C(C(=O)O)=C3C1 2356855240 RBFXPDUWLYBWOE-VTDXYWECSA-N 418.582 2.152 0 1 HEAF COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCc3cnccn3)C2)CC1 61969715 VIVSGUNTELTMOE-HXUWFJFHSA-N 409.534 2.231 0 3 HEAF COc1c(O)cc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)cc1O 14616659 BZIFACMSBCPHCK-UHFFFAOYSA-N 406.343 2.317 0 1 HEAF biogenic C[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948203 MGXMELFOYDJKKN-IXDGSTSKSA-N 405.495 2.002 0 1 HEAF O=C(c1ccc(F)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1 35064896 FZARFVXOBBPTCG-UHFFFAOYSA-N 416.434 2.042 0 1 HEAF C[C@]12CC(=O)[C@@H]3[C@@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@@H]1CC[C@@]21OCO[C@]12COCO2 40496599 CRFLMPYREFTPKJ-LJOCYUDMSA-N 422.474 2.286 0 1 HEAF COc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 49112533 NLEAWQUQPZEAOV-OBKDMQGPSA-N 410.919 2.171 0 1 HEAF CN([C@@H]1CCc2c(CC(=O)O)c3cnccc3n2C1)S(=O)(=O)c1ccc(F)cc1 66259136 XEKVJMPQTXWWOQ-CQSZACIVSA-N 417.462 2.438 0 1 HEAF CN(C)c1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)n2)cc1 73223296 AHMPBFIUKNVKOF-ZWKOTPCHSA-N 417.429 2.296 0 1 HEAF O=C(N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO)c1cccnc1 95904132 TZMHVFDOGYXSSH-ZVDOUQERSA-N 413.522 2.449 0 1 HEAF C[C@@]12[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]1(O)C[C@@H](O)C[C@H]2O 255280568 XJQLUUYKMFPVPJ-ZYBWNTRQSA-N 418.530 2.328 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C1)O2 587394313 UBINSKRYAJEFCH-BTYIYWSLSA-N 404.463 2.172 0 1 HEAF CCOC(=O)[C@](C)(OC(C)=O)[C@@]1(C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962765838 NQUXZHNBIDJDSY-WBAXXEDZSA-N 401.381 2.432 0 1 HEAF CCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21 1911579435 BUBWMFHFNVBWBM-UHFFFAOYSA-N 414.506 2.005 0 1 HEAF COC(=O)[C@@H]1[C@H](C(=CC[C@@H](O)C(C)(C)O)COC(C)=O)CC[C@]2(C)[C@H]3CC[C@@]12CO3 2356478743 PVGXBCPJSPFGIO-QTVSKMMASA-N 424.534 2.382 0 1 HEAF COC(=O)[C@@H](C)NC(=O)CCC(C)=CCc1c(O)c2c(c(C)c1OC)COC2=O 2356624668 JKTYGYSSQFVLFR-CYBMUJFWSA-N 405.447 2.326 0 1 HEAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)C1 15962840 KZNPIIFTROGJEU-WSTZPKSXSA-N 407.580 2.280 0 3 HEAF CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C=O)c4)cc3n2n1 13532583 AAMJVMJIQRQTEE-UHFFFAOYSA-N 419.319 2.370 0 1 HEAF CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@]4(C)[C@H](O)[C@H]32)CC1 33745061 PGYFRFCVPWSCKX-BVGZRJROSA-N 406.523 2.046 0 1 HEAF biogenic NC(=O)c1c(CO)csc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2 64528366 QIVJIFZWEFDOBM-UHFFFAOYSA-N 402.398 2.072 0 1 HEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCC1 95884729 PGDPOTVTQYFQEK-JSXRDJHFSA-N 424.488 2.133 0 1 HEAF CC1=C[C@]2(CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 100665420 NVXCKUGWJKKKMW-DUTKYMQFSA-N 409.482 2.198 0 1 HEAF Cc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1 169336410 YRNJVAIPJWASHD-UHFFFAOYSA-N 414.443 2.067 0 1 HEAF NCCCc1c(O)n([C@H](CC2CCCCC2)C(N)=O)c(=O)n1Cc1ccccc1 169715833 LGVZYEANQKGDHT-LJQANCHMSA-N 400.523 2.292 0 1 HEAF FC(F)(F)c1ccn(Cc2cc(-c3nc4cc(-n5cnnn5)ccc4[nH]3)no2)n1 587120007 NGCBOMWKEOEFPU-UHFFFAOYSA-N 401.312 2.457 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3c(F)cc(F)cc3[nH]2)n1 587185464 MLQAITVPVFITGK-UHFFFAOYSA-N 404.114 2.394 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3ccc(C(=O)C(F)(F)F)cc3)N2C(=O)[C@@H]2CCCN12 963224718 SXAGXGVIULHPGK-OFQRWUPVSA-N 418.375 2.002 0 1 HEAF Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCC(C(N)=O)CC3)c2)c1 3022281 BZPCHZMIKBQRBH-UHFFFAOYSA-N 419.478 2.272 0 1 HEAF CC1(C)C[C@H](NC[C@@H]2CCCO2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 5070153 QGZHNOQTKQHEBC-ICSRJNTNSA-N 417.550 2.119 0 1 HEAF COc1ccc([C@H]2[C@@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 26162702 URXLBKJEOVKBRG-AZUAARDMSA-N 416.430 2.323 0 1 HEAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)[C@H]1Cc2ccccc2O1 26989705 FWDLFXCIZVLKES-DFLOCPMUSA-N 402.487 2.466 0 1 HEAF CC(C)=C(C(=O)OC(C)(C)C)N1C(=O)/C(=C/OC(=O)C(C)(C)C)[C@@H]1S(C)(=O)=O 29311437 BDHOGEQCIXSYGZ-WQTVUKCASA-N 415.508 2.308 0 1 HEAF CCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccccc3F)C[C@H]21 95893903 DFZIWMRRJCFXMF-HLIPFELVSA-N 404.463 2.100 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@H]1CO 95903286 XHDRGBQMMXWPPT-ZACQAIPSSA-N 408.499 2.018 0 1 HEAF CCOc1cccc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1 116826568 KAVQWULCDVOAIY-CALCHBBNSA-N 404.474 2.269 0 1 HEAF CC[C@@H](C)NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc12 142854036 BIHPSIJLSNCHEV-ZIAGYGMSSA-N 405.520 2.477 0 1 HEAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)C1CCCCC1 205021163 KSLUVTMCDSRYAP-PDICVPPASA-N 410.482 2.260 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587764115 NZLFPEJVYYQVCX-YPMLDQLKSA-N 424.270 2.232 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3c(C(N)=O)cnn3c2)N1 587798890 XHNDHYFNVOYRNR-VXJOIVPMSA-N 404.243 2.353 0 1 HEAF COC(=O)COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OC 963227276 GJNMTVFHLPQCPO-AVRDEDQJSA-N 422.437 2.484 0 1 HEAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)COB4O)ncc2OC)c1 1911586571 JKLAXQVAOGBHNQ-UHFFFAOYSA-N 418.218 2.363 0 1 HEAF CN1[C@H]2CCN(Cc3ccccc3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccccc1 2356870808 XUVDTQIFEHWRIE-AOHZBQACSA-N 420.557 2.156 0 1 HEAF CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 5005348 SIKZFQOUTPCHOP-UHFFFAOYSA-N 420.535 2.475 0 3 HEAF CCOc1ccccc1C(=O)NCC(=O)OCc1nc2sc(C)c(C)c2c(=O)[nH]1 8461217 BVPGMWBBBKBTOM-UHFFFAOYSA-N 415.471 2.473 0 3 HEAF C[C@@](CCCCn1cnc2c1NC=NC[C@H]2O)(C(=O)O)C(=O)OCc1ccccc1 13807791 VGNWEUWZTLRFNQ-IIBYNOLFSA-N 414.462 2.375 0 1 HEAF COc1cc([C@@H]2Oc3c(c(O)cc4ccc(=O)oc34)O[C@H]2CO)cc(OC)c1OC 15268957 AVNSJIACAHJAHG-RDJZCZTQSA-N 416.382 2.398 0 1 HEAF biogenic CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H]3C2)c1 25197892 JRQBXYAGPDSBOH-HYVNUMGLSA-N 404.536 2.434 0 1 HEAF biogenic CO[C@H]1[C@H](OC)[C@@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@@H]1OCc1ccccc1 27648795 PIZWMFCAHHZLPW-QNDFHXLGSA-N 412.479 2.101 0 1 HEAF O=C(NC[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O)c1ccccc1 43079484 GLGXPBAPMLHSDO-CYBMUJFWSA-N 417.270 2.155 0 1 HEAF CN(C)CC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95874070 NFWIPWDVLUFCCY-AOHZBQACSA-N 408.546 2.061 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@@H](C)O 102044291 CNEADBPJIPHAPD-DAORAWKISA-N 403.475 2.060 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CN(c4nc(C)cc(C)n4)[C@@H]3C2)c1 145814839 OQHCXNWWBQRUSP-YLJYHZDGSA-N 403.490 2.333 0 1 HEAF Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)s1 169698030 LMOLWNXMAOOAJL-LBPRGKRZSA-N 404.521 2.252 0 1 HEAF CO[C@@H]1CN(Cc2ccc(C)cc2)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 205458617 JZDLEPJVERNDNL-AZUAARDMSA-N 423.517 2.234 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@]3(O)C=C(CO)[C@]12O 257373888 ABFOJGYAILKEJB-ZVGWPWKESA-N 418.486 2.172 0 1 HEAF endogenous,in-man O=C(O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12 586946026 FVELIFQZHDBZGG-ZDUSSCGKSA-N 401.444 2.385 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 587415327 ZZEWHDIDVDDBBW-YUZRNDJPSA-N 405.447 2.309 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CC(N)=O)c1ccccc12 587768537 KQYUNBFRVQJUIE-DGIBIBHMSA-N 418.266 2.198 0 1 HEAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3ccccn3)(c3nc[nH]n3)N12 962660386 HHXAKQUWMAKBOQ-FCHUYYIVSA-N 400.442 2.138 0 1 HEAF CC1(O)CC(CC(=O)N2CCC3(CC2)C[C@H]3CNC(=O)N2Cc3ccncc3C2)C1 1772580757 BJRFAMRCABNEMA-UEUGHCDMSA-N 412.534 2.287 0 1 HEAF O=C(CCN1CCCCO1)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1 55060863 VLHUOZFADHGPQI-OAQYLSRUSA-N 404.530 2.356 0 3 HEAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)[C@@H]2CCCO2)O3)cc1 12039684 GDUFQHPPWLBCHA-PXNSSMCTSA-N 401.484 2.356 0 1 HEAF Nc1ncnc2c([C@@H]3N[C@@H](CSc4cccc5ccccc45)[C@@H](O)[C@@H]3O)c[nH]c12 26974382 UURMEAKLGNCNOH-GIPAHHNCSA-N 407.499 2.220 0 1 HEAF COc1cccc(S(=O)(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 28462303 SJJDPXUGSCQLAE-UHFFFAOYSA-N 404.488 2.367 0 1 HEAF COC(=O)C1=CO[C@H](C)[C@@H]2[C@H]1Cc1nc(C(=O)O)cc3c4cc(O)ccc4n(c13)[C@@H]2O 86041884 UMYUYGCTTATOHK-NVZTUAQRSA-N 424.409 2.348 0 1 HEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2 95688482 CNRVBXYBTSVRFK-AVYPCKFXSA-N 419.522 2.388 0 1 HEAF O=C(c1ccc(C(=O)N2CC[C@@]3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1 96284348 NEPFACRPABARFH-XMMPIXPASA-N 410.562 2.213 0 1 HEAF CC(C)(CO)Nc1ncc(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)c(C2CC2)n1 101584563 SVMWDEJSOCLPLW-WPFCMBDISA-N 400.523 2.206 0 1 HEAF COc1cc([C@]23OC[C@@H](Cc4cc5c(cc42)OCO5)[C@@H]3CO)cc(OC)c1OC 102986100 QJUAJRMLIMHQCQ-DHZVRSILSA-N 400.427 2.496 0 1 HEAF O=C1C2=C(SCCS2)C(=O)N1CCCCN1CCN(c2ccccc2O)CC1 103273235 DJOKONMOZAMUCH-UHFFFAOYSA-N 419.572 2.355 0 1 HEAF COC(=O)c1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(OC)cc3)CC2)cc1 169345914 GAFKEGIATDNNBZ-LFYBBSHMSA-N 408.454 2.480 0 1 HEAF COc1ccc(Cc2nc3ccnc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957177 QIQXVQROGNHJOX-UHFFFAOYSA-N 422.894 2.232 0 1 HEAF COC(=O)c1ccc2nc([C@H](C)n3ncc(I)c3C)[nH]c2n1 587181729 AWKMNYARRHHSMF-QMMMGPOBSA-N 411.203 2.463 0 1 HEAF Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)C(=O)Nc2c(Br)ccc(F)c21 963467647 GESFTYXMOIOIJT-KPZWWZAWSA-N 421.222 2.397 0 1 HEAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2cccn2C[C@@H]1[C@H](O)c1ccncc1 963472993 QJYKQDDRKJJZPH-BPVRBSMNSA-N 405.454 2.103 0 1 HEAF Cc1nn(C)cc1C(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N1Cc2ccncc2C1 1772584062 IKNTWPJYFRAVKC-GOSISDBHSA-N 408.506 2.091 0 1 HEAF Cc1c2c(N)c(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)ccc2nn1C 1911578710 CVPQCRNRGPQWPR-UHFFFAOYSA-N 404.396 2.496 0 1 HEAF O=c1cc(CO)oc2cc3c(c(O)c12)C[C@@H](O)[C@](CO)(CC=Cc1ccccc1)O3 2356446936 SRIBZZUJAFWVFS-NFBKMPQASA-N 410.422 2.121 0 1 HEAF CC[C@]1(C=C(O)C(=O)OC)CCCN2CC[C@]3(C(=O)Nc4cc(OC)c(O)cc43)[C@H]21 2356507064 VSRDFIMERYCSAX-CEMLEFRQSA-N 416.474 2.470 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(C)=O 27316175 HBHLQTBQARMUJG-QHCPKHFHSA-N 420.421 2.143 0 1 HEAF NCCC[C@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O 27553967 IXHXKOYPFGZFAJ-MAUKXSAKSA-N 406.375 2.414 0 1 HEAF O=C(O)[C@H]1CN(c2ccccc2)C(=O)[C@H]1NS(=O)(=O)c1ccc2ccccc2c1 28250265 ZZPDKEDNBQOVJX-OALUTQOASA-N 410.451 2.234 0 1 HEAF COc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCN(CCO)CC3)n2)cc1 28713185 SHIOLOBLTOOPFW-UHFFFAOYSA-N 421.505 2.482 0 1 HEAF Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(=O)NC(C)C)C(=O)NC(C)C)c1 40900490 ODAJPCMYAVGWIK-HNNXBMFYSA-N 417.959 2.125 0 1 HEAF CS(=O)(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636809 RBRBFGQSTAMDAN-HDICACEKSA-N 407.580 2.380 0 1 HEAF OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O 103253957 UBAXPIUGVZWNOH-GNADVCDUSA-N 409.482 2.082 0 1 HEAF Cc1cccc(C[C@@H]2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1 115433178 PKTXTZLRUWJPSL-OAHLLOKOSA-N 406.891 2.154 0 1 HEAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)cncc2[nH]1 587180743 YPSNRDGKTLUFDU-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(Cc2ccccn2)C[C@@H]1C(=O)OC 587478631 SOYFZEWAEQKWPH-HXOBKFHXSA-N 424.453 2.275 0 1 HEAF COC(=O)[C@]1(CC(=O)c2ccn(C)n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587765373 SZJQXXKKMPDVPP-MLCYQJTMSA-N 424.270 2.497 0 1 HEAF CC[C@]1(c2nc(C)c(S(N)(=O)=O)s2)NCCc2cc3cccc(OC)c3nc21 963061901 ZGGDAWRPTIBTJD-IBGZPJMESA-N 418.544 2.455 0 1 HEAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1OCC2 1772631481 SEYCDNYVMYBANB-FOIQADDNSA-N 404.507 2.077 0 1 HEAF Cn1c(Cc2ccccc2C(F)(F)F)nc(C(=O)NCc2cccnc2)c(O)c1=O 1857648325 IFQNMUUZEMOTIL-UHFFFAOYSA-N 418.375 2.421 0 1 HEAF CSCC[C@H](N)C(=O)NCC1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 4084164 WNZLJUQGEOKOJG-XUJLQICISA-N 407.536 2.357 0 3 HEAF biogenic CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)NCCCc2cccnc2)CC1 13545325 ONZIXQIMDSRFQF-UHFFFAOYSA-N 417.531 2.247 0 3 HEAF CNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13526950 GHNPQZVQEKZFKF-UHFFFAOYSA-N 424.892 2.206 0 1 HEAF N=C(N)c1ccc(NC(=O)CCC(=O)N[C@H](CC(=O)O)c2ccc(F)c(F)c2)cc1 13741897 SIHIZXVYORYADA-MRXNPFEDSA-N 418.400 2.300 0 1 HEAF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1C(=O)O)C(F)(F)F 13760191 GBCSAZXQCWVPOE-MRXNPFEDSA-N 417.361 2.469 0 1 HEAF NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccco1 27411980 GQEVKDGOUMDMQR-FZMZJTMJSA-N 412.421 2.340 0 1 HEAF O=C(CN1CCOCC1)c1ccc(-c2ccc(C(=O)CN3CCOCC3)cc2)cc1 27646387 UFYVGYQRLNUGAH-UHFFFAOYSA-N 408.498 2.383 0 1 HEAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN(C)C)cs1 82074644 XIUNGTFGOPHQRT-INIZCTEOSA-N 405.520 2.126 0 1 HEAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95887666 ZCDZHCWZNJFIKB-KJWYOANISA-N 417.333 2.239 0 1 HEAF O=C(N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO)c1cccnc1 95904138 TZMHVFDOGYXSSH-DYXWJJEUSA-N 413.522 2.449 0 1 HEAF CS(=O)(=O)Nc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)[C@H]2N=O 169722190 GJZNNAGHMOUCRN-INIZCTEOSA-N 421.406 2.418 0 1 HEAF NC[C@@H](c1ccc(Cl)c(F)c1)N1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1 218672700 XJTDLSUUILSBSQ-INIZCTEOSA-N 416.892 2.063 0 1 HEAF O=C(CCO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 261174513 UOQPMMUMTSDTOB-IYARVYRRSA-N 400.523 2.397 0 1 HEAF C/C=C1/CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@H]1[C@@]4(C(=O)OC)[C@H](OC(C)=O)O2 299814363 FCGKYGRIKFLOBO-WHIROWEMSA-N 424.497 2.203 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cnc(Cl)cc4[nH]3)cc2)CC1 586956697 SIXXVHNOCMXTJM-UHFFFAOYSA-N 419.894 2.131 0 1 HEAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4ccc(-n5cnnn5)cc4[nH]3)n2)cc1 587114748 YGUPZLMNTCIQFP-UHFFFAOYSA-N 412.339 2.259 0 1 HEAF CC(=O)N1CCc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c(NC(C)C)nc2C1 1772653249 CJEZYFCOYOMTCD-UHFFFAOYSA-N 418.542 2.259 0 1 HEAF Cc1c(C(=O)N2CC[C@H](C(F)(F)F)C2(C)C)cnn1-c1nc(=O)c2cccn2[nH]1 1857591912 GLWXQPQZCVQTEJ-ZDUSSCGKSA-N 408.384 2.320 0 1 HEAF c1ccc2c(c1)CN[C@@H](CN(CCN1CCNCC1)[C@H]1CCCc3cccnc31)C2 1857746503 AMPPLOLYNDRLLH-RPWUZVMVSA-N 405.590 2.381 0 1 HEAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3cc(OC)cc(=O)o3)[C@H](O)[C@@]2(C)[C@]1(C)O 2356717118 HITOGNCAEBBQJD-ICGVCUAOSA-N 404.459 2.426 0 1 HEAF COc1cccc(-c2cn(C3CCN(CCN(C)CCO)CC3)c3ncnc(N)c23)c1 27979185 FWVUUGWQEZWWHV-UHFFFAOYSA-N 424.549 2.250 0 1 HEAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(N)nc3)nc2n1 59258216 HGFHLLYMDRBZPO-GJZGRUSLSA-N 421.505 2.119 0 1 HEAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@H]34)cc2)c1 95797454 RRLZFIWWQYDBIR-XPNTWCBSSA-N 406.482 2.270 0 1 HEAF Cc1c2c(nc3[nH]c(=S)n(-c4ccc(S(N)(=O)=O)cc4)c(=N)c13)CCCC2 101871480 NENSMYNHKOVSAW-UHFFFAOYSA-N 401.517 2.397 0 1 HEAF COc1cc2c3c(c1)O[C@H]([C@H]1O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]41)[C@@H](C2)C3=O 587450253 FDTVXBGXTXEQHJ-UKBYKWSCSA-N 418.442 2.208 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(S(=O)(=O)N(C)C)cn2)N1 587838317 BOHBMDLGPLPNRB-RFAUZJTJSA-N 417.304 2.063 0 1 HEAF COC(=O)[C@]1(CC(=O)c2c(C)nn(C)c2C)NCCc2cc3cccc(OC)c3nc21 963042064 ZZHGWLWCNDZOBZ-HSZRJFAPSA-N 422.485 2.381 0 1 HEAF O=Cc1ccc2c(n1)N(C(=O)Nc1ncc(Cl)c(O[C@H]3CCOC3)n1)CCC2 1772580852 MLIIZCRRORXTCI-ZDUSSCGKSA-N 403.826 2.490 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2ccccc2)N(C(=O)c2ccc(OC)cc2)CC[C@]1(C)O 2356480379 ZSAGEHUMYCTQBN-XPNTWCBSSA-N 412.486 2.165 0 1 HEAF CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356570808 WPNDRNNDZTUDEL-FWKMYINDSA-N 406.519 2.143 0 1 HEAF O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3cc(O)ccc3c2=O)CC1 29401908 KUQJDAMRVKQSPB-UHFFFAOYSA-N 411.433 2.129 0 1 HEAF COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3CO)c2cc1OC 66101854 AUBFUJKOXVNDOA-MEDUHNTESA-N 414.437 2.151 0 1 HEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccc(Cl)c1 95879784 LMJRDAOZQFCPCL-LMQGHGSNSA-N 415.921 2.192 0 1 HEAF COc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 169304996 FMJGZLFHGBFKTH-BOWJYTNOSA-N 422.330 2.041 0 1 HEAF CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ncon4)c3)cc2F)CS1(=O)=O 219700519 GGCKFWXYKBJBSD-KRWDZBQOSA-N 421.479 2.409 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(C)(O)CC2)CC1 261096606 FNCQYRGRROBAKF-WKILWMFISA-N 421.567 2.130 0 1 HEAF COc1ccccc1[C@@]1(C(C)(C)C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211566 CKNNGIDGHIGWJV-QQMNAOGKSA-N 408.502 2.466 0 1 HEAF N=C(N)c1cccc(N2C[C@H](O)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 1772621503 HINXTEQWTTZJOH-JOCHJYFZSA-N 421.545 2.486 0 1 HEAF CC(C)(NC(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)cc1)C(N)=O 1857556511 GHKRPSPWIZINAT-UHFFFAOYSA-N 405.458 2.000 0 1 HEAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCCOCCO)c(OC)c1OC 2483802 OOPYOAQUOKREFJ-UHFFFAOYSA-N 422.478 2.404 0 1 HEAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1 2502677 UWCKIRXKWIAGIF-AGCIHXOGSA-N 404.264 2.378 0 1 HEAF COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 5558933 HTDUDCVLPKWJFQ-ARFHVFGLSA-N 408.520 2.481 0 1 HEAF Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)C[C@@H]2C)c1 6785711 RWLJCPYVFIDYQZ-INIZCTEOSA-N 407.561 2.414 0 1 HEAF COc1c2c(cc3c1[C@H](C1C(=O)OC4(CCCCC4)OC1=O)N(C)CC3)OCO2 20609969 QRQGEULHFXTFRI-MRXNPFEDSA-N 403.431 2.330 0 1 HEAF biogenic O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1 28477268 AJURAEJVSNFUBV-QXGSTGNESA-N 401.894 2.201 0 1 HEAF C[C@]12CC[C@H]3[C@@H]([C@@H](O)C[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 40872511 ZBONUBXAGVKSOP-UPTMFZEMSA-N 418.530 2.328 0 1 HEAF Cc1ccc(NC(=O)[C@H]2C[C@@]3(C)CC[C@]2(C)O3)cc1S(=O)(=O)N1CCOCC1 40913712 DEUZBUCHGCWINN-AHRSYUTCSA-N 408.520 2.302 0 1 HEAF COc1cc(N[C@H](C)CCCNC(=O)NCCC[C@@H](N)C(=O)O)c2ncccc2c1 84615277 BVCLOIZGDGVBIS-RHSMWYFYSA-N 417.510 2.315 0 1 HEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO2 95891523 KAKILINRJJYICQ-YXJHDRRASA-N 404.463 2.369 0 1 HEAF CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1 96274120 AXPUPLBOXKRYFP-MRXNPFEDSA-N 408.502 2.478 0 1 HEAF Nc1c(F)c(N2C[C@@H]3CCC[C@@H]2CN3)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 100962002 WLLKZZRCODLHLO-GXSJLCMTSA-N 404.417 2.226 0 1 HEAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO 104567487 LTWFYZZWPDOHRE-FUHWJXTLSA-N 421.563 2.092 0 1 HEAF C[C@@H](O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205030570 YQCAMIDBPMSMNP-XZDJTBRNSA-N 404.430 2.204 0 1 HEAF C=C1O[C@@H]2O[C@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]2O1 254133272 LWLULDBWIUTAFQ-HGZKMOMMSA-N 404.630 2.015 0 1 HEAF CCOC(=O)[C@H](NC(C)=O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587754791 LCFBWKYWEXFCQA-GOGLXCQPSA-N 401.276 2.405 0 1 HEAF Cc1c(O)ccc2c1[C@@]1(C=C(Nc3nn[nH]n3)C[C@H](CC(C)C)C1)N[C@H](C(=O)O)C2 963491384 NAUOCWWNVGBVNQ-UYTHQXMGSA-N 412.494 2.460 0 1 HEAF Cc1nc(=O)c2c(CO)nc(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cn3)n2[nH]1 1772594158 LHOBJLYDKGJRJA-UHFFFAOYSA-N 419.367 2.008 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(Cl)cn4)CC3)n2)c1 1772631420 XGOJUIAGUHYUDM-UHFFFAOYSA-N 424.896 2.350 0 1 HEAF CCOC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(C)cc(Cl)n1 1857620762 ADSDPJHJCIJUJR-UHFFFAOYSA-N 414.827 2.060 0 1 HEAF C[C@@H]1C(=CC(=O)N(C)CCO)CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C(=O)[C@@H](O)[C@]12C 2356727858 UBQXIXHBBSYXBR-NHSYZYAFSA-N 421.578 2.163 0 1 HEAF Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)cc1 13659654 MDHORTJUEZUNRW-UHFFFAOYSA-N 402.516 2.435 0 3 HEAF CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1 95602363 SSZHWEIPTSVDDB-KRWDZBQOSA-N 407.478 2.102 0 3 HEAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCCO4 3827203 LRRPRWCFDSGWQU-QHCPKHFHSA-N 420.421 2.241 0 1 HEAF CNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F 64549512 CMXNRTCHXFCWOX-UHFFFAOYSA-N 415.441 2.299 0 1 HEAF COc1cc2nc(NC[C@H](O)CO)nc(NCCc3ccc(F)cc3)c2cc1OC 82130719 LXGJLPXTVWWDRV-HNNXBMFYSA-N 416.453 2.206 0 1 HEAF NS(=O)(=O)OCc1csc(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n1 89456442 QMENHRQBUNHPJP-UHFFFAOYSA-N 410.498 2.363 0 1 HEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CC2)O1)NCc1ccc(Cl)cc1 95884834 MFSXOEWYKGTMPK-BQJUDKOJSA-N 422.953 2.366 0 1 HEAF COc1cc(OC)c(/C=C/S(=O)(=O)Nc2cc(N)c(OC)c(N)c2)c(OC)c1 96908610 BDZBAPUFKMBAPL-AATRIKPKSA-N 409.464 2.298 0 1 HEAF O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)[C@H]1C(=O)c1ccccc1 100308853 VTXMPPWYYXDANL-OALUTQOASA-N 412.511 2.422 0 1 HEAF NC(=O)c1cc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)ccc1CO 218632636 CBISJAYYHBPCJK-UHFFFAOYSA-N 412.465 2.476 0 1 HEAF COc1cccc(CN(C)C(=O)n2cnc(S(=O)(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)n2)c1 473086193 BBZPXRQRPFVFMD-YSVLISHTSA-N 404.492 2.349 0 1 HEAF O=C1N(Cc2ccc(Br)cc2)c2ccc(F)cc2[C@@]1(O)Cc1nn[nH]n1 653757031 AISUBBAWIGJFSC-KRWDZBQOSA-N 418.226 2.078 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356497029 WXCVDEUJZBRYIT-CMSDSUONSA-N 403.475 2.060 0 1 HEAF CS(=O)(=O)c1ccc(CN2CCN3C(=O)N(Cc4ccc(F)cc4)C[C@@H]3C2)cc1 2356530676 ITRIIOWPBSMJCI-IBGZPJMESA-N 417.506 2.351 0 1 HEAF COc1cc(-c2noc(C)c2C(=O)NCCCN2CCCC2=O)cc(OC)c1OC 61969110 QWANTJFSFDRDPQ-UHFFFAOYSA-N 417.462 2.418 0 3 HEAF CCNC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1 3819821 DZGPQCOEPODXIA-UHFFFAOYSA-N 412.519 2.378 0 1 HEAF CCOC(=O)C1CCN(C[C@@H]2COc3ccc4[nH]c(C(=O)OC)cc4c3O2)CC1 12356309 LWBZBWXDCWJUBA-CQSZACIVSA-N 402.447 2.369 0 1 HEAF COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OS(=O)(=O)O)c(O)c3)oc2c1 14644548 OEKCUNHKAUIGEO-UHFFFAOYSA-N 410.356 2.070 0 1 HEAF biogenic NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCN3CCCCC3)c[nH]1)C(=O)N2 28708310 RJJPYOHCKJYJPH-PDGQHHTCSA-N 422.489 2.214 0 1 HEAF COc1cc2c(=O)n(Cc3ccccc3Cl)c(=O)n(CC(=N)O)c2cc1OC 34858494 IFPNGWKUTLTQRD-UHFFFAOYSA-N 403.822 2.417 0 1 HEAF CC(=O)O[C@H]1[C@H]2[C@H](O[C@H]3OC(=O)/C(=C\[C@@H]4CCCC(C)(C)C4)[C@H]32)O[C@@H]1OC(C)=O 48999155 GOSUIVNRFQNSRC-COKNLAMLSA-N 408.447 2.452 0 1 HEAF C[C@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccsc3)c(=O)n21 82211754 CUPLVIWZNCEVAR-LBPRGKRZSA-N 412.471 2.417 0 1 HEAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H](C)CN3)cc1 82212111 HTFHISGQQVWRAA-HNNXBMFYSA-N 407.474 2.451 0 1 HEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccccc1 95866708 YTXYBOFZEHEFQH-PWIZWCRZSA-N 413.449 2.338 0 1 HEAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 169360485 JTPQCIDNMXVPHL-MRWJGKNJSA-N 402.491 2.404 0 1 HEAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccsc1 169368933 AONRMRDRZVPDPA-NIOLETKNSA-N 408.520 2.465 0 1 HEAF COc1cc(O)c2c(=O)c(S(=O)(=O)O)c(-c3ccc(OC)c(OC)c3)oc2c1 238771911 YUWXVMQQTDEUPU-UHFFFAOYSA-N 408.384 2.438 0 1 HEAF O=S1(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(F)c1 253966830 UUMZUMUITWEZGE-TWGBQZSLSA-N 415.486 2.409 0 1 HEAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=CC[C@H](C(F)(F)F)OC2=O 299811173 KTRFQKGKLJADCG-MJEQTWJJSA-N 416.348 2.143 0 1 HEAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(N)ncnc2[nH]1 586956418 KEROIYQWCUZYSD-UHFFFAOYSA-N 422.470 2.362 0 1 HEAF CCc1ccccc1-c1nc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)co1 963206534 PQKQNDFPWCBGMT-BJLQDIEVSA-N 417.469 2.474 0 1 HEAF COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1 1857597671 XLJGLKFOOZEQKH-WBVHZDCISA-N 408.863 2.255 0 1 HEAF CCN(CC)C(=O)[C@H]1CCC[C@H](NC(=O)c2ccc(OC)cc2)CN(C)C(=O)C1 2356298958 MOSSWPXQYCTQGP-ROUUACIJSA-N 403.523 2.311 0 1 HEAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N(C)Cc1ccccc1 7006678 WTWYHCNMCRVESJ-UHFFFAOYSA-N 421.519 2.087 0 3 HEAF COc1cc(C)c(C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1 13735508 BDESELADPKLTQU-XMSQKQJNSA-N 411.546 2.436 0 1 HEAF O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3ccc(F)cc3)C2=O)c2cc(Cl)ccc21 14976633 YTCBTHYXIOAOBE-FQEVSTJZSA-N 416.792 2.107 0 1 HEAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C(SC)SC)S(=O)(=O)[C@@H]12 27899707 WZTYTTZKNWDBGO-GWCFXTLKSA-N 421.562 2.109 0 1 HEAF CCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c12 64754846 GZDYURDDXXJAFS-QGZVFWFLSA-N 412.925 2.392 0 1 HEAF C[C@H](O)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95575235 MHSFVICTYLVXTC-HNAYVOBHSA-N 416.905 2.329 0 1 HEAF CCCC(=O)N1CC2(C1)CN(C(=O)C1CC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95665925 KFMFMZKYKSEOTI-SFHVURJKSA-N 411.502 2.342 0 1 HEAF C[C@]1(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1cccs1 101543804 RNBHWOSPHYFAGN-ZYPNGYDZSA-N 424.588 2.347 0 1 HEAF CC(C)[C@@H](C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O 167923283 PGKTWPKLTNYPMW-BPQIPLTHSA-N 412.575 2.368 0 1 HEAF Nc1cnc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCNCC3)cc2F)cn1 224767927 WUWKWDOMWUUXSN-UHFFFAOYSA-N 413.478 2.453 0 1 HEAF CC[C@H](C)n1ncc(I)c1-c1nc2c(O)nc(O)nc2[nH]1 587181680 ZNVBNMOHIWECOA-YFKPBYRVSA-N 400.180 2.203 0 1 HEAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2cc3cnccc3c(Br)n2)c1O 587940724 LFOVXDDCFKJWIX-SNVBAGLBSA-N 422.191 2.237 0 1 HEAF C[C@@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)c1ccccc1 15937115 GEZRGGAUJFYZHW-OAHLLOKOSA-N 406.442 2.374 0 3 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1 263590245 CLBLMWPLTRHGLS-RISCZKNCSA-N 412.874 2.253 0 3 HEAF Nc1nc(N2CCN(Cc3ccccc3Cl)CC2)nc2nc(-c3ccco3)nn12 13581750 ZRPMCZFQKIIDAV-UHFFFAOYSA-N 410.869 2.337 0 1 HEAF CN(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1 28655372 WCATUINJZNQBDI-UHFFFAOYSA-N 403.914 2.469 0 1 HEAF O=C(c1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1)N1CCOCC1 29044640 UNHYHZGKNUOCMH-UHFFFAOYSA-N 406.490 2.033 0 1 HEAF N[C@@H](CC(=O)N1CCN(C(=O)c2ccccc2)CC1)Cc1cc(F)c(F)cc1F 84690995 PZADYECUTZNBBF-MRXNPFEDSA-N 405.420 2.348 0 1 HEAF CCCN1[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CO 95866645 OMZBLJNQOGQFJJ-PBASOCQRSA-N 412.486 2.071 0 1 HEAF CC(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]1CO 95906531 LQOUMAMZVDSZDN-OWCLPIDISA-N 403.401 2.262 0 1 HEAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@@H]1C(=O)O 98193590 HDACQVRGBOVJII-MTEHYEEQSA-N 416.518 2.383 0 1 HEAF Cn1c(C(=O)N2CCCNCC2)c(Br)c2[nH]c(=O)c3ccccc3c21 169352949 YLDLPUCCEKVTRR-UHFFFAOYSA-N 403.280 2.218 0 1 HEAF C/C=C1/CN2[C@H]3C[C@@H]1[C@@](CO)(C(=O)OC)[C@@]1(C[C@H]2OC)C3=Nc2cc(OC)ccc21 238758178 QEUORUMWWMJRLO-PQYVPNTFSA-N 412.486 2.197 0 1 HEAF COC(=O)[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435721 ITKOIJCFJMMWPN-LKBUQDJMSA-N 403.431 2.364 0 1 HEAF COc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12 653872507 IKFWNJULDLDZTG-UHFFFAOYSA-N 411.487 2.340 0 1 HEAF CCOC(=O)[C@@H]1C(=O)N2CCCc3cccc(c32)[C@@]12NCCc1c2c(C(C)C)nn1C 962921227 SKOKQWYTYSPCTI-CYFREDJKSA-N 422.529 2.405 0 1 HEAF COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)NCCc2c(C)ccnc21 963071742 KVTDSVRXCCYQJH-REWPJTCUSA-N 406.486 2.216 0 1 HEAF COc1ccc(NC(=N)NC2(C(=O)N3CCN(C(C)=O)CC3)CCCCC2)cc1 1857543686 IEYXYKRAGRFJLX-UHFFFAOYSA-N 401.511 2.025 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356497032 WXCVDEUJZBRYIT-WRQIBSJYSA-N 403.475 2.060 0 1 HEAF N=C(Nn1c(=S)[nH]c2ccccc2c1=O)Nn1c(=S)[nH]c2ccccc2c1=O 1862809 DXZALFIVDJFYQB-UHFFFAOYSA-N 411.472 2.154 0 1 HEAF CN(C)CCNC(=O)c1cccc2c1Oc1c(cccc1C(=O)NCCN(C)C)O2 13650226 AQSCNZBAIJYDEF-UHFFFAOYSA-N 412.490 2.167 0 1 HEAF CCOC(=O)C(=O)N1[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4 27856165 UXEQRGIWLHIDSD-HOTGVXAUSA-N 409.394 2.430 0 1 HEAF COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1 45256634 GFFIHDXPUGXVGG-LJQANCHMSA-N 419.503 2.189 0 1 HEAF COc1cnc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)nc1 45484230 SONOEVJUMOPYGZ-UHFFFAOYSA-N 410.411 2.087 0 1 HEAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]2N1CC1CC1 95880241 IOYQUIZNZKQWTP-KRXUUXHPSA-N 424.497 2.071 0 1 HEAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCC1 101550065 MOGKYLROICQRPN-FNHQJDCOSA-N 412.534 2.250 0 1 HEAF Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cccnc1 113379272 BKCQAKQXZWKPRF-UHFFFAOYSA-N 424.461 2.311 0 1 HEAF Cc1cc(CNc2nc(Nc3cc(C4CC4)n[nH]3)cc(N3CCN(C)CC3)n2)on1 140627212 OHJRVIXLIQTGCP-UHFFFAOYSA-N 409.498 2.481 0 1 HEAF COC(=O)[C@H]1[C@H](O)O[C@H](C)[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@H]3C[C@H]21 238765663 FXRNMKCIMCLQAT-QNJIUCCFSA-N 400.475 2.238 0 1 HEAF COc1cc(C=c2nc(O)c(=Cc3c[nH]c4ccccc34)nc2O)cc(OC)c1OC 299812358 XBLWWPOYZKJYJD-UHFFFAOYSA-N 419.437 2.053 0 1 HEAF C[C@@H](CNC(=O)c1ccc(F)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 299823308 DKSJPFQWAQFICF-KRWDZBQOSA-N 410.493 2.373 0 1 HEAF C[C@H](Sc1ncccn1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586963539 MKQRMQSGRULDGY-LBPRGKRZSA-N 405.505 2.227 0 1 HEAF N[C@@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@H]1c1ccccc1F 587154114 IXIYKCQZQNZIGH-YWZLYKJASA-N 416.478 2.064 0 1 HEAF CCOC(=O)C1(C(=O)OCC)CC[C@]2(C1)NC[C@@H]1CC(=O)N(C)c3cccc2c31 963033190 QFUODWDZNNVOJN-RCDICMHDSA-N 400.475 2.232 0 1 HEAF Cc1ccc(Cl)cc1-n1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O 3959138 FAHOBNITPWZGEH-UHFFFAOYSA-N 414.849 2.043 0 3 HEAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)C[C@@H]12 206393467 DDKBRLPGTXEFKS-MRXNPFEDSA-N 424.453 2.360 0 3 HEAF COc1ccc([C@H]2CC(=O)C[C@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1 5924710 PEUKXDMLRFLUFJ-RTBURBONSA-N 422.437 2.287 0 1 HEAF COC(=S)NC[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1 28522146 FKRJOVNPEIHLOK-LBPRGKRZSA-N 401.423 2.406 0 1 HEAF Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)c(Cl)c2)n(C)c1=O 103249956 VLOOMVYYAMOVKO-UHFFFAOYSA-N 408.289 2.193 0 1 HEAF COCCN1C(=O)[C@@]2(N=C1N)c1cc(OC(F)F)ccc1CC21CCC(OC)CC1 169700437 HNYRTHJZRURRDN-QPDBELLOSA-N 423.460 2.418 0 1 HEAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(N)ncc5[nH]4)nc3n2)cn1 587129101 BYEOCFLEDXXXKJ-UHFFFAOYSA-N 424.419 2.584 0 1 HEAF COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCN2)C2CC2)cc2occc12 1772581014 BCPRTUQOYYTWFV-HNAYVOBHSA-N 401.507 2.462 0 1 HEAF COc1cc(CCn2cnc3sc4c(c3c2=O)CCS(=O)(=O)C4)cc(OC)c1 1857610628 SELGQMNEAIRGJD-UHFFFAOYSA-N 420.512 2.189 0 1 HEAF Cn1c(=O)oc2cc([C@H](O)CN3CCN(Cc4ccccn4)CC3)c(Cl)cc21 22922393 BINBQTINYCLDQA-GOSISDBHSA-N 402.882 2.031 0 1 HEAF COc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 28457657 JMDNPZBPCAEKQK-LLVKDONJSA-N 413.405 2.080 0 1 HEAF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)CC(=O)O 45483943 UYNFHMDLBUMIDO-NQHOJNORSA-N 414.414 2.343 0 1 HEAF COc1ccccc1N1CCN(CCON2C(=O)CC3(CCCC3)CC2=O)CC1 53070565 OFDPQLQCHAJCNC-UHFFFAOYSA-N 401.507 2.458 0 1 HEAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NC[C@H]3CCCO3)c2cc1OC 82119819 UJQXWDLYIPBCRA-LSDHHAIUSA-N 402.495 2.447 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCN2)sc1CO 84671570 IDPOCPDWXAKLIS-DZGCQCFKSA-N 408.911 2.145 0 1 HEAF O=C(NC[C@H]1CC[C@H]2[C@H](CN2C(=O)NC2CCCC2)O1)c1ccc2c(c1)OCO2 95797611 NHFZQMSHGLBIKT-GJYPPUQNSA-N 401.463 2.029 0 1 HEAF COc1cc(Cc2nc3c(N)ncnc3n2CCCCCO)cc(OC)c1OC 103284941 RSQSVZWUOGBPIS-UHFFFAOYSA-N 401.467 2.188 0 1 HEAF O=S(=O)(c1cn([C@H]2CCNC2)c2ncccc12)[C@H]1C(Cl)=N[C@@H]2SC=CN12 169720147 HXUMXEGSBWZJND-HNHYXYPQSA-N 409.924 2.125 0 1 HEAF O=C(Cc1cncnc1)N1CCC([C@H](O)C[C@@H]2c3ccccc3-c3cncn32)CC1 207696900 DUECNPBMYIFWGD-IFMALSPDSA-N 403.486 2.475 0 1 HEAF COc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)/C4=C\N(C)CC[C@]21C(=O)C[C@@H]43 238768538 YBZBDOKOKXHVDG-GCCKNAMFSA-N 412.486 2.217 0 1 HEAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586972601 IVCIRNLNRSPJIS-QGZVFWFLSA-N 404.517 2.321 0 1 HEAF CC[C@@]1(c2nc(C)c(S(N)(=O)=O)s2)NCCc2cc3cccc(OC)c3nc21 963061903 ZGGDAWRPTIBTJD-LJQANCHMSA-N 418.544 2.455 0 1 HEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@@H]1c1ccc(F)cc1 1772573182 WYHMEOFHTZILBL-LJQANCHMSA-N 417.506 2.435 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@H]2CC=CC(=O)O2)cc1 2356621982 XGNLXIVLBLLTIG-OBBXKTQWSA-N 400.427 2.078 0 1 HEAF CN(C)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2cc(-c3ccccc3)nn2)cc1 2356847177 OUJVZDLQWDUKIN-CZYKHXBRSA-N 419.485 2.148 0 1 HEAF COC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H]2CCCN2c2ncc(Cl)cc21 20465121 HQQWFUQUHBSMPQ-HNNXBMFYSA-N 414.849 2.476 0 3 HEAF CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4C(=O)O)[C@]3(C)C(=O)C[C@H]12 34171105 PBUVGUSIKXPSSN-MGXRMHJTSA-N 420.502 2.092 0 3 HEAF in-vitro CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)Cc2cccc3ccccc23)C1 61926213 ZIHGVXQJDVWJDS-NRFANRHFSA-N 402.516 2.477 0 3 HEAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(c2ccccc2Cl)CC1 2940299 QMTGJEPACBJRHG-FYXYJPLOSA-N 413.905 2.186 0 1 HEAF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C#N)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 5696865 BAOMKOXOVLCSLQ-GJBXGTAYSA-N 401.503 2.223 0 1 HEAF biogenic CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C)CC2)c1 43527231 WUZFLECBPDGKIK-WSTZPKSXSA-N 417.623 2.488 0 1 HEAF biogenic NC1=N[C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12 73294940 SBEZWYLMOCADFN-NRFANRHFSA-N 405.412 2.460 0 1 HEAF CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(=O)[nH]c4)nn3C)ccc2[nH]1 82156773 REANBRVQFZEMPZ-UHFFFAOYSA-N 419.441 2.363 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)/C=C/c2ccccc2OCC)C1 82198440 URIJGQCPTIZSHC-TXSUFCNWSA-N 418.534 2.382 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)NC[C@@H]1C 95688602 BCEADABJMKBPCA-YZVOILCLSA-N 406.527 2.310 0 1 HEAF CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1S(C)(=O)=O 115623969 WGNKZFPLMXCUPE-UHFFFAOYSA-N 401.492 2.261 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 587415326 ZZEWHDIDVDDBBW-OTXHSEFHSA-N 405.447 2.309 0 1 HEAF COC(=O)[C@@]1(O)Cc2cc(Cl)ccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587421953 OKCYBVRKUOZPML-NQERJWCQSA-N 400.814 2.452 0 1 HEAF COc1ccc(CCNC[C@H](N)[P@](=O)(O)C[C@H](Cc2ccccc2)C(=O)O)cc1 653895471 XGTZMRSSJSALMZ-AZUAARDMSA-N 420.446 2.326 0 1 HEAF CCOC(=O)[C@@H](CCc1cccc(C(=N)N)c1)Cn1cnc2ccc(C(=N)N)cc21 13835113 BYRZZJGGXKMSQS-KRWDZBQOSA-N 406.490 2.417 0 1 HEAF Cc1cc(N(C)C(=O)C2=C(N3CCCC3)c3ccccc3S(=O)(=O)N2C)no1 29471566 IZZIRUAFDMZWMP-UHFFFAOYSA-N 402.476 2.045 0 1 HEAF Nc1ccc(S(=O)(=O)NCC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1 72179153 XSSWCDNXRVHTCJ-UHFFFAOYSA-N 424.482 2.265 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/CO 102031806 INGCLLMQGYHZLU-QWXHYZBSSA-N 413.470 2.004 0 1 HEAF NS(=O)(=O)c1ccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1 587151361 YQYXFSPYLLUAIU-NSHDSACASA-N 406.414 2.005 0 1 HEAF COc1ccc(C(=O)N2C[C@H]3COCCN3C3(CN(CCC(C)(C)C)C3)C2)cc1 2356289436 VSWFZICCSKNMTC-IBGZPJMESA-N 401.551 2.342 0 1 HEAF Cn1c(C(=O)N2CCC(C(=O)N3CCC4(CC3)OCCO4)CC2)cc2sccc21 4035549 MEERBWUHUQQPTP-UHFFFAOYSA-N 417.531 2.458 0 3 HEAF CNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(SC)c3)cc2c1=O 4884837 BEMKOCUNPVTHAR-UHFFFAOYSA-N 403.485 2.410 0 3 HEAF CC(C)N1CCC(N2CCN(Cc3ccc4nsnc4c3)C[C@@H]2CCO)CC1 19300738 OKRKSQRVMYZLCH-IBGZPJMESA-N 403.596 2.433 0 3 HEAF Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(N3CCCCC3)c21 13445472 VIJTXHKQZRDGPG-QINSGFPZSA-N 422.489 2.069 0 1 HEAF CN1C(=O)c2c(nc(Cc3ncc[nH]3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 13763731 XODYPDLEFFDJIM-CVEARBPZSA-N 401.474 2.428 0 1 HEAF COc1cc([C@@H]2[C@H](OC(C)=O)C(=O)N2c2ccc3c(c2)OCO3)cc(OC)c1OC 26170403 WHWGELPZKOQGRZ-QUCCMNQESA-N 415.398 2.461 0 1 HEAF O=C(NCCCN1CCCC1)c1ccc2c(=O)n(-c3ccccc3F)c(=O)[nH]c2c1 28642262 ABXZNUQNMLVQPS-UHFFFAOYSA-N 410.449 2.034 0 1 HEAF COc1ccc(Cc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1OC 28644622 UIRXVCABEOBHIT-UHFFFAOYSA-N 413.405 2.153 0 1 HEAF O=C1N[C@@H](Cc2ccccc2)C2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28761404 HHFUTEBXXPDIDD-NYVOZVTQSA-N 424.497 2.373 0 1 HEAF O=C(CNS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)NCc1ccco1 73294167 SDLIHZXEWGRUMW-UHFFFAOYSA-N 415.471 2.312 0 1 HEAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCC1 95572053 MOGKYLROICQRPN-FBAJHKCESA-N 412.534 2.250 0 1 HEAF COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H](CO)N2C(C)=O 95794796 BJXSNMWRJPHMRZ-IFMALSPDSA-N 412.461 2.027 0 1 HEAF COCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2ncn(C)c(=O)c12 115624350 PBWOWYGEPDLDDX-UHFFFAOYSA-N 409.490 2.281 0 1 HEAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3C[C@H]3CCCN3)ccc2[nH]1 141265745 IMOCUQOMPMIGDE-PEBXRYMYSA-N 421.457 2.142 0 1 HEAF C[C@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C)c3=O)nc12)C1CC1 169704298 ISCJKTYZQXHEBM-SCLBCKFNSA-N 424.480 2.437 0 1 HEAF NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)Nc2ccccc2)c2ccccc21 200838658 LXWNRZIGKMWMHR-UGSOOPFHSA-N 406.446 2.140 0 1 HEAF CC[C@@H](O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261099322 FYSQMYZWYIPETJ-QWFCFKBJSA-N 417.550 2.373 0 1 HEAF COc1cc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2cc1OC 586954372 AWOLKLUFOBPMBB-UHFFFAOYSA-N 402.476 2.147 0 1 HEAF O=C(O)c1cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2cc1F 587133862 FGCAZYSTPXSCQV-UHFFFAOYSA-N 403.313 2.296 0 1 HEAF O=C(CCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1ccc(F)cc1 587164232 YNDXDYSEFRDYCS-UHFFFAOYSA-N 424.476 2.268 0 1 HEAF Cc1ccc(S(=O)(=O)N2C[C@H](C)C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 1857602956 GWQHWWMSBVVZPB-HNNXBMFYSA-N 408.501 2.076 0 1 HEAF O=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)[C@@H]2COCCN12 1911583236 NLAOPEVSCZEEMF-LJQANCHMSA-N 403.438 2.094 0 1 HEAF CC(C=CC(=O)N[C@H](C(=O)O[C@H](C)[C@@H](C)C(=O)O)[C@H](C)c1ccccc1)=CCO 2356323410 KFJCKGHURGOYCG-VIPLHTEESA-N 403.475 2.422 0 1 HEAF Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cccc4nonc34)nc12 3665232 OQQDMSNTEDXPDP-UHFFFAOYSA-N 417.472 2.448 0 3 HEAF COc1cc2c(cc1OC)[C@H](C(=O)NCCN(C)C)[C@@H](c1cccs1)N(C)C2=O 4760111 CTUVQGKZLKKYKX-RBUKOAKNSA-N 417.531 2.354 0 3 HEAF C[C@H]1COc2cccc(N3CCN(Cc4ccccc4F)CC3)c2S(=O)(=O)N1 95570954 HUFSGQNPTVMIBO-HNNXBMFYSA-N 405.495 2.207 0 3 HEAF C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CNC[C@H]2CCCO2)cc1 247900060 YZUYHOIKXKAAFN-JFIYKMOQSA-N 409.552 2.345 0 3 HEAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@H]1CCCO1)c1cc(C(=O)N(C)C)ccc1O2 5071343 AZZKRTQBGGBRDT-UYAOXDASSA-N 415.534 2.362 0 1 HEAF CN1CCN(CCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)CC1 20507938 FCECPVLXVLVUQP-WOJBJXKFSA-N 412.559 2.022 0 1 HEAF NCCC[C@@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O 27553965 IXHXKOYPFGZFAJ-YJBOKZPZSA-N 406.375 2.414 0 1 HEAF COC[C@H](N)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 28133547 CYYPRSPUIXHPCS-OAHLLOKOSA-N 406.914 2.296 0 1 HEAF C[C@@H]1CNc2c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccc(F)cc3)c(=O)n21 82212655 PRRWXRYWOMJZLB-CQSZACIVSA-N 423.448 2.150 0 1 HEAF CN(c1ccc([C@@](O)(c2nc[nH]n2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84689779 VNLUTNLAJAYTAE-MRXNPFEDSA-N 412.393 2.428 0 1 HEAF COc1ccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95676098 KHPOILJWMXIQKX-SLFFLAALSA-N 417.506 2.340 0 1 HEAF COc1cncc(-c2ccc3[nH]nc(C(=O)NCC4CCN(CC(=O)O)CC4)c3c2)c1 205786305 LCYDHOUWGGYAFJ-UHFFFAOYSA-N 423.473 2.160 0 1 HEAF Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1 263620686 LAXFSYWLDNVHAQ-NWDGAFQWSA-N 422.415 2.416 0 1 HEAF in-vitro CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581851 JHMNQSPNOXCSAE-JKXTWKSPSA-N 411.410 2.134 0 1 HEAF CN1CCN(c2ccc(NC(=O)c3c(Nc4ccncn4)ccnc3O)cc2)CC1 653723598 ZMDBPJYOYRDINU-UHFFFAOYSA-N 405.462 2.325 0 1 HEAF CN1C(=O)C[C@@H]2CN[C@]3(C[C@H](O)CCN(C(=O)OC(C)(C)C)C3)c3cccc1c32 963038724 YATLWAVXECDMRR-HLFMIMNKSA-N 401.507 2.327 0 1 HEAF O=C(C1=C2CS(=O)(=O)c3ccccc3[C@@H]2[N+](c2ccccc2)=N1)N1CCOCC1 1772638322 PHHJWIFFFXWNQU-FQEVSTJZSA-N 410.475 2.438 0 1 HEAF C[C@]1(C(=O)NS(C)(=O)=O)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61908947 URLIIYMNHBPUSM-OAQYLSRUSA-N 400.500 2.275 0 3 HEAF O=C(O)CCCN1C(=O)[C@@]2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(F)ccc21 14976567 PYIYAEQVFIVXDT-JOCHJYFZSA-N 410.401 2.234 0 1 HEAF CC(=O)O[C@@H]1C=C2C(=O)OC[C@]23C[C@@H](O)[C@@H](C)[C@](C)(CCC2=CCOC2=O)[C@H]3C1 15050206 PNENIROCKNMKOU-ANIUOEKKSA-N 404.459 2.078 0 1 HEAF COc1ccc(S(=O)(=O)N(C)NS(=O)(=O)c2ccc3ccccc3c2)cc1 26267525 BINGWBLJYYEFLJ-UHFFFAOYSA-N 406.485 2.362 0 1 HEAF COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(C(=O)NCc2ccccc2)C1=O 28894882 MKRPSCWOLGVVEX-INIZCTEOSA-N 415.877 2.376 0 1 HEAF COc1ccc2[nH]c([C@H](O)[C@@H](O)c3nc4ccc(OC)c(OC)c4[nH]3)nc2c1OC 72140969 ASSOWCXBPZDEAK-HZPDHXFCSA-N 414.418 2.241 0 1 HEAF C[C@H]1CCC[C@@H](NC(=O)CNC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)[C@@H]1C 102596209 JXDLLZKJJIQKJX-FLXSYLCISA-N 416.591 2.083 0 1 HEAF Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N)CC3)n1 142889088 IMYFMUXCUAOMTJ-SFTDATJTSA-N 410.543 2.498 0 1 HEAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(O)ncnc2[nH]1 586956897 YUKTXJIOQQAWQF-UHFFFAOYSA-N 423.454 2.486 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2 587409106 PMVLFAOTWQPELQ-SLWXAUBPSA-N 405.447 2.311 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CC(N)=O)c1ccccc12 587766123 FMJMYCDXENCPJD-OVWNDWIMSA-N 418.266 2.198 0 1 HEAF CC(C)NC(=O)c1nnc2n1CCN(C(=O)c1ccc(Oc3ccccn3)cc1)C2 206022792 OHALQOBVNHQFRO-UHFFFAOYSA-N 406.446 2.260 0 3 HEAF CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 4969861 ZINKBOSHNRGVIJ-UHFFFAOYSA-N 415.515 2.228 0 1 HEAF O=C(NCc1ccc(F)cc1)c1ccc2c(c1)NC(=O)[C@@H](N1CCOCC1)S2 20724194 NRWCDQKFNXDJLQ-FQEVSTJZSA-N 401.463 2.458 0 1 HEAF CS(=O)(=O)c1ccc2c(c1)[C@@H](N1CCN(CCO)CC1)C[C@H]2c1ccc(F)cc1 22937936 DGEMRQOHHQEUDR-UNMCSNQZSA-N 418.534 2.416 0 1 HEAF C[C@]12CC(=O)[C@H]3[C@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 27519069 CRFLMPYREFTPKJ-GFQDRKSSSA-N 422.474 2.286 0 1 HEAF COC(=O)c1cccc(NC(=S)OCCNC(=O)c2ccccc2C(=O)O)c1 28520943 XGOIVWLOIYHVCJ-UHFFFAOYSA-N 402.428 2.315 0 1 HEAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1C(=O)C[C@@H]2CCCC[C@H]21 58581721 XEGCIXXHXOFOMO-YESZJQIVSA-N 418.446 2.048 0 1 HEAF O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)CS[C@@H]1c1ccc(Cl)cc1 73138431 LPQLHWQFESUFLU-LJQANCHMSA-N 415.858 2.241 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCNC2)sc1CO 84756762 WVQDZOQRTFHSSW-WBMJQRKESA-N 422.938 2.393 0 1 HEAF COC[C@@]1(C)O[C@](C)(n2c(Br)nc3c(N)ncnc32)C(C)(C)[C@@]1(C)O 95535526 VTVZMSJSOLWZMZ-OAGGEKHMSA-N 414.304 2.056 0 1 HEAF COCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(Cc1cc(F)ccc1F)C2 95793896 PWCDQZMINLNNBI-TZIWHRDSSA-N 402.441 2.153 0 1 HEAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(N)n[nH]c4c3)CC1)C2 261171804 TWRRJANMKOSSED-UHFFFAOYSA-N 421.505 2.058 0 1 HEAF COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4cnc(C)s4)C[C@H]3C)nc21 473248607 OVMXDDOSKRBABS-GFCCVEGCSA-N 424.534 2.174 0 1 HEAF COc1cc(N)c(I)cc1-c1nc2c(O)nc(S)nc2[nH]1 587178563 FUNUZMVEUVNGRQ-UHFFFAOYSA-N 415.216 2.210 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCOCC2)(c2cnn(C)c2)N1 587763587 KHHUNKNNJFGAGH-YJYMSZOUSA-N 423.330 2.432 0 1 HEAF C[C@@]1(C=C(C(F)(F)F)C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963225490 VBPYOHCTENVTFB-AMJWSMQMSA-N 422.329 2.434 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NC[C@@H](O)c2ccccc2)nc1 1772597338 FCXYKUHQYMSEML-QGZVFWFLSA-N 401.492 2.378 0 1 HEAF CCOC(=O)C=C1CC[C@@H]2[C@H]([C@@H]1C)[C@H](O)C(=O)[C@H]1[C@@](C)(C(=O)OC)[C@@H](O)CC[C@]21C 2356414198 QWUDKWAFDOSXKJ-WIYFBTFYSA-N 422.518 2.038 0 1 HEAF COc1ccc(C2=C(C)C(N3CCN(C(=O)c4ccco4)CC3)=NS2(=O)=O)cc1 6797234 IIOMMYQFZUKIBO-UHFFFAOYSA-N 415.471 2.219 0 3 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1OC 14676569 KKHOARWEVJJBTK-WSFKTYETSA-N 400.383 2.106 0 1 HEAF biogenic CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)c3ccc(O)cc3)C2)cc1 26276453 RTZATHWISXFFBI-NRFANRHFSA-N 420.531 2.267 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CCCO)c2cc3ccccc3nc2-1 40379936 KEVVFCNVDXPVBE-JPYJTQIMSA-N 406.438 2.393 0 1 HEAF NS(=O)(=O)NCc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1 72315519 YGZCJOQFMJZVDF-UHFFFAOYSA-N 401.473 2.230 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCc3cn[nH]c3)c2c1=O 115625211 NFUPQZMZCDCHHK-UHFFFAOYSA-N 417.473 2.167 0 1 HEAF Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccc4c(c3)OCO4)C2=O)cn1 115731263 SKLASTRAHXBNNP-UHFFFAOYSA-N 409.402 2.234 0 1 HEAF C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1)C(N)=O 142448682 MZOPJCMGXOIERS-JTQLQIEISA-N 412.837 2.369 0 1 HEAF O=S(=O)(c1ccc(-c2ccc3ncc(-c4ccncc4)n3n2)cc1)N1CCOCC1 169306637 YXLRIEWKLSLSJO-UHFFFAOYSA-N 421.482 2.479 0 1 HEAF Cc1ncc([C@H](CNC(=O)[C@H]2COc3ncccc32)N2CCC(F)(F)CC2)cn1 213079161 ULYIZSYCELSWPE-IRXDYDNUSA-N 403.433 2.245 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41CCCCO 299811320 JAHUCJRURRJKRD-JCVJHNNESA-N 403.475 2.062 0 1 HEAF COc1ccc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(F)c1 587148428 HDPJZMJFGYDACP-UHFFFAOYSA-N 412.465 2.052 0 1 HEAF Cn1nc(C(=O)O)c(I)c1-c1nc2ncc(Cl)cc2[nH]1 587179932 JNHKZCSIERQDHH-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1cnn(C)c1 1857544000 SPTULSWPMFMBMG-UHFFFAOYSA-N 417.473 2.245 0 1 HEAF COc1c([C@@H]2OC[C@@]3(O)[C@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc2c1OCO2 2356404296 JGRNHVPRYPQZEC-VNTYHLNVSA-N 400.383 2.343 0 1 HEAF COC(=O)[C@@H]1[C@H](C(=CC[C@@H](O)C(C)(C)O)COC(C)=O)CC[C@@]2(C)[C@H]3CC[C@@]12CO3 2356478745 PVGXBCPJSPFGIO-ZFVAOSGMSA-N 424.534 2.382 0 1 HEAF C[C@H](O)CN(C[C@H](C)O)c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1 766713 VCHKZRLEEQZFCQ-GJZGRUSLSA-N 414.531 2.320 0 1 HEAF COc1cc(Cc2nc3c(N)nc(F)nc3n2C[C@@H]2CCCO2)cc(OC)c1OC 13839156 DCCFJBTUMBSRGR-LBPRGKRZSA-N 417.441 2.343 0 1 HEAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CC2)cc1 27196410 OFHIDCXTPRDHRY-ZDUSSCGKSA-N 422.489 2.318 0 1 HEAF COc1ccccc1CCCC[C@@H](O)CNCCOc1ccc(O)c(C(N)=O)c1 27980697 WWZGAKPLQLSBIV-QGZVFWFLSA-N 402.491 2.242 0 1 HEAF O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@H](OC(=O)NCc3ccccc3)CO[C@H]12 45369431 PERBLOUPRPLYHU-IYWMVGAKSA-N 412.442 2.374 0 1 HEAF in-vivo Cc1ccc(C(=O)OC[C@H]2OC(=O)N[C@@H]2CN2CCN(c3ccccc3)CC2)cc1 72105454 VPQRYRUAVZUAEJ-NHCUHLMSSA-N 409.486 2.451 0 1 HEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C 82152484 SDGMUWHPAOSSST-SESVDKBCSA-N 416.610 2.257 0 1 HEAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1 95905204 DABGORZNCIWEMN-KSZLIROESA-N 416.478 2.142 0 1 HEAF CC(C)C[C@H]1C(=O)N[C@@H](CN(C)C)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103265398 QZTBLMJYUVBVPQ-WMZOPIPTSA-N 402.470 2.398 0 1 HEAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)C1 299881988 OZSAFCGCCAKFKL-YFVAEKQCSA-N 410.474 2.174 0 1 HEAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=N)N)cc4[nH]3)c2)o1 586923410 KQMGFZFZPRXVJA-UHFFFAOYSA-N 410.459 2.433 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccccc4F)CC3)n2)c1 1772618326 FMLJCKZXRSWSSI-UHFFFAOYSA-N 407.453 2.441 0 1 HEAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@H](c3ccc(C)cc3)O2)cc1 1857752005 OCRVTXACNOYUJR-IBGZPJMESA-N 401.444 2.059 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N)c3c1c2CCS3 838288 QLRYQTIEDWLTAB-QFIPXVFZSA-N 421.478 2.310 0 1 HEAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NC)CC(C)(C)O2 2487206 CIOBUFFJKARNLK-FUHWJXTLSA-N 421.538 2.467 0 1 HEAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 6523181 OVLSREDRLCJLHH-XFNCPJSQSA-N 406.331 2.341 0 1 HEAF O=c1c2ccccc2c(-c2cccnc2)nn1CCNS(=O)(=O)c1ccccc1 13600590 XXQNOKPUYCXFHU-UHFFFAOYSA-N 406.467 2.437 0 1 HEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN(C)CCN(Cc2ccccc2)C1 22928153 RJHRGFJWVPMVDG-INIZCTEOSA-N 402.926 2.477 0 1 HEAF O=C(CNC1CC1)Nc1nc2cc3nc(NC(=O)CNC4CC4)sc3cc2s1 27180410 LEFVJJPBSQIBDH-UHFFFAOYSA-N 416.532 2.287 0 1 HEAF O=C(NCCN1CCCCC1)c1ccc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2c1 28639593 IFJZXCBRSHUCQF-UHFFFAOYSA-N 410.449 2.034 0 1 HEAF COn1cc([C@@H]2CC(=O)NC(=N)N2)c2cc(Br)c(Br)cc21 45291420 XBAGTDCHMZTIPG-JTQLQIEISA-N 416.073 2.310 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CN(Cc2cccnc2)C1 95661023 VQUBTVFLGNYXNF-NRFANRHFSA-N 420.513 2.231 0 1 HEAF CCN1[C@H](C(=O)NCC2CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95879578 RQYKAJONZGWAMQ-MPJJRAAHSA-N 407.514 2.025 0 1 HEAF CSc1ncccc1C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO 104567498 LTWFYZZWPDOHRE-WMZOPIPTSA-N 421.563 2.092 0 1 HEAF C#CCN(Cc1ccccc1C#N)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 142520363 NMVIWWLETYUJCQ-JOCHJYFZSA-N 407.424 2.451 0 1 HEAF CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@@H]2C3)c1 169294090 GPFBXSRBBLHNDU-RKVPGOIHSA-N 406.504 2.411 0 1 HEAF OC[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)c2nc(CCCc3ccc(C4CCCCC4)cc3)cn21 169697553 KACLQPKKHWDLNL-CIAFKFPVSA-N 400.519 2.408 0 1 HEAF COc1cc(C(=O)[C@@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O 238744713 WUTBSKOEBJLHDN-VZSQWMKGSA-N 404.415 2.046 0 1 HEAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccnc(N)c5[nH]4)nc3n2)cn1 587131210 XCYPTMZECIUOHS-UHFFFAOYSA-N 424.419 2.584 0 1 HEAF CS(=O)(=O)Nc1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(O)c3C2)cc1 1857593108 UDXLXZIKGXUUMA-UHFFFAOYSA-N 424.482 2.419 0 1 HEAF O=C1[C@@H]2CCC(=O)N2Cc2ccccc2N1CCCN1CCN(c2ccccn2)CC1 1857767605 HHERZEVFCSSFQJ-NRFANRHFSA-N 419.529 2.132 0 1 HEAF COc1c(N2CC[C@@H](C3(N)CC3)C2)ccc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 3817713 ZLICIITZJTYKAQ-DIOULYMOSA-N 401.438 2.309 0 1 HEAF investigational CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 4429124 BWCPGWRDUCWIIR-NNLMOMBPSA-N 406.519 2.432 0 1 HEAF CSCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4548132 ZHQHHXHOLHYOPV-PKOBYXMFSA-N 414.531 2.146 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)OCC1=C[C@H]2CC(C)(C)[C@H](O)[C@@H]2[C@@]2(C)C[C@@H](O)[C@@]12O 14681032 OEBGQVIRXPDBGY-YTQCBVFWSA-N 418.486 2.028 0 1 HEAF endogenous,in-man O=C1CCCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1 33626853 KLNOABLUWQAKJS-ZLQPLPCPSA-N 416.518 2.194 0 1 HEAF CCCCc1ccc(Nc2nc(N)c3ccn([C@@H]4C[C@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1 40641042 HKUYFUJIZVTTMR-DQEVTTJGSA-N 411.506 2.375 0 1 HEAF CCCNC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccc(Cl)c1 95879785 LMJRDAOZQFCPCL-XIGKFDRGSA-N 415.921 2.192 0 1 HEAF COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2nccn2)CC1 114463154 LFVXLLHJVXPAOI-UHFFFAOYSA-N 406.918 2.054 0 1 HEAF O=C(Nc1cccnc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1 169701817 UUVQPVFYLCFSDN-UHFFFAOYSA-N 416.445 2.381 0 1 HEAF CCOC(=O)Cn1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nn1 587583740 XEULLFFFKJLDAO-RXVVDRJESA-N 409.398 2.424 0 1 HEAF NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1[C@@]21NCCc2ccc(O)cc21 963339986 DGVLFECWPZSHIZ-JOCHJYFZSA-N 406.463 2.075 0 1 HEAF COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1OCC2 1772605312 SEYCDNYVMYBANB-MGPUTAFESA-N 404.507 2.077 0 1 HEAF COc1ccc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)cn1 1857547884 JHYYACZPIDQLOL-KRWDZBQOSA-N 411.384 2.289 0 1 HEAF Cn1nnnc1N1CCC(NC(=O)c2cnc3cc(OC(F)(F)F)ccc3c2)CC1 1857574718 LXBBSPOGIFDDGJ-UHFFFAOYSA-N 421.383 2.056 0 1 HEAF COc1ccc2c(c1O)N(C(C)=O)[C@@H]1[C@H]3CO[C@H](C)C4=CN(C)CC[C@]21C(=O)C[C@H]43 2356463370 YBZBDOKOKXHVDG-WTRDIPNHSA-N 412.486 2.217 0 1 HEAF CNC(=N)N1CCC[C@@]2(C1)[C@H]1CC[C@@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356873456 ZEVYBVQYXDAUGF-GIINYHILSA-N 415.534 2.298 0 1 HEAF C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 13478838 YFJBJLOSBGRXRV-MDQCJNEXSA-N 424.501 2.341 0 3 HEAF C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O 6032471 AHYHTSYNOHNUSH-GYFISPQKSA-N 402.491 2.295 0 1 HEAF O=C1N[C@H]2C=CC=C[C@@H]2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 28477999 VZMAEEDRASNOIM-YKSPDJNBSA-N 400.485 2.480 0 1 HEAF CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cn2ccnc2)c1)C(=O)O 28604305 LIVCQMGANJYFTP-MNEFBYGVSA-N 412.490 2.152 0 1 HEAF CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCCO)c4)n[nH]3)cc2)CC1 66102915 ZBCFBSCMUFDWGL-UHFFFAOYSA-N 405.502 2.218 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CC1)O2 95702163 SIJPZQDRGHZOCT-ZTUSETHMSA-N 401.507 2.203 0 1 HEAF O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1 95893601 FSSNPGOAYJYASU-VSKRKVRLSA-N 406.482 2.429 0 1 HEAF COCCCn1nc(C)c2ccc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 203692581 ZFNJTKXIIDKOGU-IIBYNOLFSA-N 400.523 2.422 0 1 HEAF COc1ccc(Cc2nc3c(Cl)ccnc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956503 BWZLCXGUHNHWQK-UHFFFAOYSA-N 422.894 2.232 0 1 HEAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(F)cnc32)cc1NC1CC1 1772571942 FCJKVKVZBVEKEK-MRXNPFEDSA-N 416.432 2.368 0 1 HEAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(N)c2)n2cncc2c1=O 1772651875 RQZUMQWSVKPPQN-UHFFFAOYSA-N 410.455 2.478 0 1 HEAF O=C(NC[C@@H]1OC[C@H](N(Cc2ccccn2)Cc2ccccn2)[C@@H]1O)c1ccccc1 2356640977 XDJRFDDHJAMHIX-VABKMULXSA-N 418.497 2.037 0 1 HEAF COc1cc([C@H]2OC[C@@H](C(=O)c3cc(OC)c(O)c(OC)c3)[C@@H]2CO)ccc1O 15161263 FCUUNRWODYPBEE-PXIJXODZSA-N 404.415 2.303 0 1 HEAF COCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82209942 AJUCPYYSNSSOFI-HNNXBMFYSA-N 416.478 2.266 0 1 HEAF Cc1ccc(NC(=O)C(=O)N[C@@H](c2nc(C)c(CO)s2)[C@@H]2CCCCN2)c(F)c1 84757993 YUFBTBRRKDOEAT-DOTOQJQBSA-N 420.510 2.329 0 1 HEAF O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(F)cc1 95665311 IMKMQXCDOBAVEO-QRVBRYPASA-N 416.453 2.071 0 1 HEAF Cc1c2c(cc3c(=O)cc(N4CCOCC4)oc13)C[C@H](CN1CCSCC1)O2 101254628 GNSBLRBFJBJMBL-MRXNPFEDSA-N 402.516 2.290 0 1 HEAF C[C@H]1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O 103240865 HDZUKCNSPUYSLP-NSHDSACASA-N 405.451 2.337 0 1 HEAF COCCCCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 143093634 KZBSTXQYMUCJLA-SFHVURJKSA-N 400.475 2.230 0 1 HEAF O=S(=O)(O)Oc1cccc2c1[C@H](O)C[C@@H](O)C21Oc2cccc3cccc(c23)O1 199263882 CQSQPVBCEOJOFH-CXAGYDPISA-N 416.407 2.444 0 1 HEAF COC(=O)c1nnn(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC 587517099 HAZICPVNSXVXCU-OAQYLSRUSA-N 413.430 2.154 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)n(C)c(=O)n(C)c2=O)N1 587708109 XWIOKGLJPPGONY-FUXBKTLASA-N 416.678 2.263 0 1 HEAF Cc1cc(O)n2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653866799 WUGCBDASWSNLFX-ULMSCDGUSA-N 419.407 2.334 0 1 HEAF O=C1O[C@@H]2[C@@H]3[C@@H]([C@@H]1C[C@H]2O)N(c1ccc(Cl)cc1)C(=S)N3Cc1ccccn1 2356834671 KDRPNONTKXPLLH-PNKHAZJDSA-N 415.902 2.386 0 1 HEAF NCCc1ccc(O[C@@H]2C=C[C@@]34c5cc6c(cc5CN(C[C@H]3O)[C@@H]4C2)OCO6)cc1 15266251 WMQYROIEIDIUPE-WJXFIBLPSA-N 406.482 2.121 0 1 HEAF biogenic CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2 28529060 OOESVMPMXGNEHV-QZNHQXDQSA-N 423.513 2.215 0 1 HEAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H]2CCCC[C@H]2[C@H]1C(=O)O 40449535 OLMPXRUAQBIBRA-DZRGKWQISA-N 402.491 2.152 0 1 HEAF COc1cc(-c2nnc3n2CCCN3C(=O)N2CCOCC2)ccc1-n1cnc(C)c1 66101006 SSOGBCVFEYZWTE-UHFFFAOYSA-N 423.477 2.110 0 1 HEAF Nc1[nH]cnc2c([C@@H]3N[C@@H](CSc4cccc5ccccc45)[C@H](O)[C@@H]3O)cnc1-2 101008164 QDDGPXPANIZTBX-GALXQHASSA-N 407.499 2.172 0 1 HEAF Cc1cnc(C)c(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]32)n1 116825084 ICMQPIRTMWYWLC-YJBOKZPZSA-N 407.453 2.164 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4F)C(=O)[C@@H]3[C@H]3CCCN32)cc1 141164890 VNTJEIFFQJSQLH-WTGUMLROSA-N 406.461 2.430 0 1 HEAF CC(C)[C@H]1CN(C)CCN1Cc1ccc2cc3c(cc2n1)C[C@@]1(C3)C(=O)NC(=O)[C@H]1C 221245639 JFQVNOLOYOZRPO-XJDRPFMISA-N 420.557 2.384 0 1 HEAF COc1nccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c12 586945537 ISEHWNSXLZLSKB-CYBMUJFWSA-N 402.476 2.399 0 1 HEAF O=S(=O)(c1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c1)N1CCOCC1 587173692 GQKLALHSCPAIQM-SFHVURJKSA-N 403.435 2.399 0 1 HEAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12[C@H]1C=C[C@H]2C[C@H]1C(=O)O 963140230 JHPWTTJZVRLSJI-HRHQOBSQSA-N 406.460 2.492 0 1 HEAF CCOc1ccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(C(=O)O)c4)c3n2)cc1 1772647133 YMVQTSOIIKPZDE-UHFFFAOYSA-N 419.397 2.384 0 1 HEAF C[C@@H](C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1)n1cnc2c(N)ncnc21 1857574231 FYIKMPTZRQOSIZ-LBPRGKRZSA-N 420.458 2.304 0 1 HEAF COc1ccc2c(c1)-c1onc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OC(C)C)c1CC2 1857642869 SRNULNUOWLZOPS-SFHVURJKSA-N 424.457 2.396 0 1 HEAF CC(=O)O[C@]1(C)[C@H](O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@]1(CO[C@@H](O)C1)O2 2356783941 MQPMGKLFGUHSOG-HPYWPKETSA-N 410.507 2.111 0 1 HEAF Cc1oc(=O)c2c(c1C)O[C@@]1(C)[C@@H](C2)[C@H](C)CC[C@]2(O)O[C@@H](C(=O)C2(C)C)[C@H]1O 2356852162 QNQZYCSIYIBTGT-UHLDPOEKSA-N 406.475 2.040 0 1 HEAF O=C(Cn1cnc2c(NC(=O)OCc3ccccc3)ncnc21)NCc1ccccn1 36389492 UNBRSXONLHQLPC-UHFFFAOYSA-N 417.429 2.286 0 3 HEAF COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@H](CC(=O)O)[C@@H]([C@H]5C[C@H]41)[C@H]3N2 253651372 RJTMEFDVTNQHTN-WFXKVTKYSA-N 412.486 2.260 0 3 HEAF N[C@H]1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)C1 13588780 DDNGGJOYDNEVKU-HNNXBMFYSA-N 408.483 2.398 0 1 HEAF NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccco1 27411975 GQEVKDGOUMDMQR-RISCZKNCSA-N 412.421 2.340 0 1 HEAF O=C(O)CN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1 28754811 YBNJLYBKNGJHKC-UHFFFAOYSA-N 400.523 2.087 0 1 HEAF Cc1ccn(NCCc2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1 29040381 WWGXYHGOXMYFCH-UHFFFAOYSA-N 417.513 2.086 0 1 HEAF CCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 49067390 GHHLXYAGUWWDMZ-KRWDZBQOSA-N 402.466 2.406 0 1 HEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccccc1 95886425 YYMKUGJQOKZIHH-MYGLTJDJSA-N 424.497 2.465 0 1 HEAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2NC[C@@H]2CCOC2)c2cc[nH]c2c1=O 146405347 PYMSOFJUXGJNNG-ZDUSSCGKSA-N 401.488 2.386 0 1 HEAF COCCN(C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)CO 149299231 GWAIMZCDYPEVCH-UHFFFAOYSA-N 413.465 2.185 0 1 HEAF CC[C@H](O)C[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169326652 WXCVDEUJZBRYIT-YBQNLLIRSA-N 403.475 2.060 0 1 HEAF CCOC(=O)[C@@H]1C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](C(=O)OCC)CC1=O 587401917 ZQKZBDDTGIFBHH-YPENRWOSSA-N 403.431 2.003 0 1 HEAF Cc1c(C(=O)N2CCC(c3cccc(F)n3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857583800 SFCMLWOYLQHWEU-UHFFFAOYSA-N 421.436 2.071 0 1 HEAF CN(NS(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1 26272807 NGDHALKCBMPQKB-UHFFFAOYSA-N 419.322 2.104 0 1 HEAF NC(=O)NCc1ccc(N2C[C@@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 113063637 VEDPEZVHGAYYBV-GFCCVEGCSA-N 408.867 2.325 0 1 HEAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccc(Br)cc1 150338602 UWCKIRXKWIAGIF-FIXIBIHLSA-N 404.264 2.378 0 1 HEAF Cc1cc(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@H](O)[C@H](CO)[C@]23O)c(O)cc1O 257617777 XAJFXYLALLZDAD-WEGZTARISA-N 420.502 2.108 0 1 HEAF endogenous,in-man C[C@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 473089963 UEKUFDWZQCEMIT-HSZRJFAPSA-N 409.461 2.191 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cccc(C(N)=O)c2[nH]1 586946175 ODTZJCJRVPAWHG-ZDUSSCGKSA-N 414.487 2.095 0 1 HEAF CCOC(=O)C1CCN(C(=O)C[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587438643 QKWFMNYQYOFKBO-ZHRRBRCNSA-N 401.459 2.393 0 1 HEAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1cn(C)nc1C)CC2=O 587474980 JEEHAPYUBAYGHQ-NRFANRHFSA-N 400.431 2.380 0 1 HEAF COc1ccc2c(c1)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(O)(O)C2=O 587822419 NZWVSJGJCMLGSS-DYBLOJMWSA-N 422.250 2.252 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nccn2S(=O)(=O)N(C)C)N1 587838400 CKWNVBGIZCISDM-YMTOWFKASA-N 417.304 2.063 0 1 HEAF CCOC(=O)[C@]1([C@@H]2CCCC2=O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974840 LRARZMPREUCGOG-RJVCPDIVSA-N 401.793 2.345 0 1 HEAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)cc3)O2)cc1 1857752081 NJIRXSZMTROSSJ-GOSISDBHSA-N 421.862 2.404 0 1 HEAF C[C@]1(O)CCN(S(C)(=O)=O)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356585262 KFFHJJXUWNKWSP-JZXOWHBKSA-N 412.508 2.143 0 1 HEAF O=C(CCNS(=O)(=O)c1cccc2nonc12)N[C@H]1CCCc2ccccc21 2457744 SMJPTEVNGAUPAF-HNNXBMFYSA-N 400.460 2.085 0 3 HEAF CCOC(=O)c1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1 40423727 HYOOETYSCFRNOM-UHFFFAOYSA-N 404.477 2.434 0 1 HEAF CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@H]32)[C@@]2(C)C(=O)CCC(C)(C)[C@]12O 95909949 JOUUKNPYEIJGRR-WZTLTSTHSA-N 402.443 2.149 0 1 HEAF biogenic,in-vitro CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1nccs1 101161493 PUFZIIVLLJVRDL-LLVKDONJSA-N 400.460 2.453 0 1 HEAF C[C@@H](C(N)=O)N(C)c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142495759 GLRINSLMMNMNDA-LBPRGKRZSA-N 409.421 2.484 0 1 HEAF CC(C)(Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 145921289 QQKVOBGEFLRZRS-GDNBJRDFSA-N 418.461 2.226 0 1 HEAF CC[C@H](C)C(=O)O[C@H]1CC[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 146967029 XDZLKLVDXRPOQO-JZVCLZNMSA-N 424.534 2.115 0 1 HEAF CN1CCN(C[C@@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 149361759 HDNYYRXFGONNHM-LJQANCHMSA-N 409.458 2.316 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 166135919 UDLIYHCVMFPMTL-SFHVURJKSA-N 420.491 2.318 0 1 HEAF O=C(O)c1cn(-c2ccc(O)cc2)c2nc(N3C[C@H]4CCCN[C@H]4C3)c(F)cc2c1=O 253837978 ZJZAEHUVMPXWTN-XIKOKIGWSA-N 424.432 2.117 0 1 HEAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(S(=O)(=O)N(C)C)cc3[nH]1)C2 587246479 GQLDZHGSEPCDLX-HXUWFJFHSA-N 400.504 2.165 0 1 HEAF O=C(COc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3ccccn3)on2)CC[C@@H]1O 2356288085 VPXCYARZFJPHSV-CBQOVEMMSA-N 423.469 2.383 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCCN1[C@H]2[C@H]3[C@@H](C)C(=C1OC(=O)C(OC)=C1C)O4 2356347062 ARNXIFIKBFAWQG-SGVRKOQESA-N 405.491 2.451 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC[C@](C)(O)[C@@H]3[C@]23OC(=O)C(COC(C)=O)=C13 2356425842 UCCJXVBWHJHRCN-FCECGYHBSA-N 404.459 2.221 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)Cc2cccc3ccccc23)C1 61926212 ZIHGVXQJDVWJDS-OAQYLSRUSA-N 402.516 2.477 0 3 HEAF O=C(O)[C@H]1CCCC[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 28876617 QMUQFKQGPNWQMN-RFSXOUPVSA-N 422.522 2.312 0 1 HEAF CCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 33865750 BNLMIPXTXOQLRY-VKEHPUIKSA-N 405.498 2.441 0 1 HEAF CC(=O)Nc1cccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)c1 40979751 NOZVOEXWIZMGFO-AWEZNQCLSA-N 401.492 2.346 0 1 HEAF CC(C)(C)NC(=O)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 45349274 PXPVEJBKFBUWAQ-UHFFFAOYSA-N 417.941 2.359 0 1 HEAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCO)cc1C 82191759 SVHGNNCHSJIBEX-HNNXBMFYSA-N 409.490 2.383 0 1 HEAF CCCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1 84690603 AOPPYLPJMVDJIR-UHFFFAOYSA-N 423.481 2.267 0 1 HEAF COc1ccc([C@H](C)NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1OC 95581652 IYQIOQXDNPZMSK-AWEZNQCLSA-N 424.505 2.150 0 1 HEAF Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1 95905210 DABGORZNCIWEMN-SQNIBIBYSA-N 416.478 2.142 0 1 HEAF O=C(c1ccc(C2=NCc3ccnc(OC4CCOCC4)c32)cc1)N1CCOCC1 96176025 FQAGDVZMSDTUNK-UHFFFAOYSA-N 407.470 2.463 0 1 HEAF CCOC(=O)CN1C(=O)COc2cc(F)c(N3C(=O)c4ccc(C)cc4C3=O)cc21 103175971 DZQYRJGXDXGXES-UHFFFAOYSA-N 412.373 2.223 0 1 HEAF CCCCn1c(=O)n(-c2cnn(Cc3c(C)noc3C)c2)c(=O)n1Cc1ccccc1 115731694 DCIGZSLAFMGHSL-UHFFFAOYSA-N 422.489 2.499 0 1 HEAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 116880229 UVEHFXJWIQCNDD-HDICACEKSA-N 401.555 2.359 0 1 HEAF Cc1nc(NC(=O)N2C[C@H](O)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1 139986300 JOOCEMIYLLRCTN-KOLCDFICSA-N 409.537 2.325 0 1 HEAF Cn1nnc(-c2ccc(F)cc2)c1COc1cc(C(=O)NC2CCOCC2)on1 149283549 HJBRPPYSTGYSNI-UHFFFAOYSA-N 401.398 2.097 0 1 HEAF CC(C)(F)C(=O)N1C[C@@H]2[C@H](CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1 169703963 HQQONCVLYGCKBV-CJBNDPTMSA-N 415.431 2.171 0 1 HEAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435529 IJCNZEGCDOUULU-MWTRTKDXSA-N 420.421 2.456 0 1 HEAF Cc1cc(C)c(S(=O)(=O)NC(=O)COc2ccc3c(c2)NC(=O)CC3)c(C)c1 1857620345 FTCJHGPCKNEDTH-UHFFFAOYSA-N 402.472 2.380 0 1 HEAF CN1C[C@H](NC(=O)c2nc3ccccc3s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c1ccccc1F)N1CCOc2c(N3CCNCC3)cc(Cl)cc21 28948476 CBEIEONGGYXTOU-UHFFFAOYSA-N 411.886 2.476 0 1 HEAF Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21 40951592 REWAULXFDBKSQO-UHFFFAOYSA-N 402.406 2.476 0 1 HEAF CCNc1nc(Nc2cn(S(=O)(=O)CCOC)nc2C)ncc1C(F)(F)F 205702065 UIYYSHCQGUYHST-UHFFFAOYSA-N 408.406 2.000 0 1 HEAF O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2cnc3[nH]ccc3c2)C1=O 205817087 FCQXUOXAHALHCG-IBGZPJMESA-N 402.813 2.140 0 1 HEAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587205723 DSOIAEGGDHZEKW-HNNXBMFYSA-N 410.386 2.336 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc4cn[nH]c4cc3[nH]2)c1 587230589 ITEKGNNSASXWBW-UHFFFAOYSA-N 406.446 2.387 0 1 HEAF Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccc(-n4cccn4)cc2)C3=O)n1 653778059 LHJVNKPRDGCCJY-UHFFFAOYSA-N 415.413 2.313 0 1 HEAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12NCCc1nc3ccccn3c12 962983565 LKFWTZPWELDJBA-HXUWFJFHSA-N 409.833 2.206 0 1 HEAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(C)cc1 2356825387 HDBNKTSQRLLPLJ-WOZUAGRISA-N 421.607 2.095 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2cccc(OC(F)(F)F)c2)C1 61927831 MBJGEYVPRHDTPY-INIZCTEOSA-N 422.425 2.293 0 3 HEAF Cc1nc(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)s1 1831710 HLBNCWUHTNBQFH-JKSUJKDBSA-N 403.479 2.412 0 1 HEAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C[C@H](O)c2ccccc2)C(=O)[C@@]31C 2108653 CDAVCEAHROLKJJ-GBXCKJPGSA-N 419.481 2.352 0 1 HEAF biogenic CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCNCCCCCCN 35033597 POTAHHCTXMVWHJ-NRFANRHFSA-N 420.598 2.225 0 1 HEAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O 95689799 GETIABPODKAIIC-MDOVXXIYSA-N 419.522 2.388 0 1 HEAF O=C(Cc1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCC1 95797311 SATOASHIZQNCGS-GGAORHGYSA-N 419.525 2.382 0 1 HEAF O=C(NC1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95797541 BPBLEZXYJXVDJY-XPNTWCBSSA-N 420.513 2.372 0 1 HEAF COC[C@@H](C)Oc1ncccc1Nc1ncnc2sc(C(=O)NCCO)c(C)c12 169708371 CNQLEACGCBKIHI-LLVKDONJSA-N 417.491 2.274 0 1 HEAF Cc1ccc(S(=O)(=O)N2N=Cc3sc(Br)cc3B2O)c(Cl)c1 195131722 JSRFRMHDGUSXFV-UHFFFAOYSA-N 419.518 2.198 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)O2 587408097 FGRJXDXMYXJZLD-MPBGBICISA-N 418.471 2.209 0 1 HEAF CCOC(=O)[C@H](NC(C)=O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587754804 LCFBWKYWEXFCQA-LGAXPXOHSA-N 401.276 2.405 0 1 HEAF O=S(=O)(NC[C@@]1(COc2ccccc2)C[C@H](O)[C@H](O)C1)c1ccc(Cl)cc1 2356692399 VFNXKMTVOVKRBG-BWTSREIZSA-N 411.907 2.199 0 1 HEAF COc1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 3591457 BLZAFNQIOBRKRV-UHFFFAOYSA-N 421.453 2.352 0 1 HEAF O=c1[nH]c2ccccc2cc1-c1cc2cc(S(=O)(=O)N[C@H]3CCNC3)ccc2[nH]1 13588782 FUZZKPYNTCKKSN-HNNXBMFYSA-N 408.483 2.317 0 1 HEAF CC(=O)NCCNC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1 15673652 VBUXHPVTGUWOLS-OALUTQOASA-N 404.555 2.208 0 1 HEAF biogenic O=C1[C@H]2C=CC=C3C=CC=C([C@@H]32)N1CCNCCN1C(=O)C2=CC=CC3=CC=C[C@@H]1[C@@H]32 28713279 UMKWCXSWAIIWFP-UQAQOTMJSA-N 411.505 2.420 0 1 HEAF Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccncc3)sc12 34341444 KZDJEUUOOISTHH-UHFFFAOYSA-N 406.467 2.204 0 1 HEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(N2CCOC2=O)cc1 42989916 DFDSPTAMUWRKLR-MRXNPFEDSA-N 421.453 2.199 0 1 HEAF COc1ccc([C@H](CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1 62224197 DYXWODXGLWRHBW-IBGZPJMESA-N 411.458 2.349 0 1 HEAF CC[C@@H]1Cn2c(c(NCc3cccc(OC)c3)c(=O)n(Cc3ccncc3)c2=O)N1 82207512 PRPFLHLHFOQLHT-QGZVFWFLSA-N 407.474 2.278 0 1 HEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 95900939 RVCZJXOSFIZTQF-ZLLBNUPZSA-N 414.502 2.336 0 1 HEAF CCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)[C@@H](C)C1 149163883 RFHJMXBPAOCBFA-AWEZNQCLSA-N 411.510 2.254 0 1 HEAF Cn1c(C2=CCNC(=O)c3[nH]c(Br)c(Br)c32)cnc1N 206019459 OFVTZRHCBUKTFP-UHFFFAOYSA-N 401.062 2.031 0 1 HEAF C[C@@H](Sc1ncccn1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586963538 MKQRMQSGRULDGY-GFCCVEGCSA-N 405.505 2.227 0 1 HEAF O=S(=O)(c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1)N1CCOCC1 587177064 NEXLUCBGDXFXCO-UHFFFAOYSA-N 410.858 2.362 0 1 HEAF O=C(OCCOc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1 1772631213 NWLWKBRPCAJAAB-IBGZPJMESA-N 404.488 2.388 0 1 HEAF C[C@H]1C[C@H](N)CN1c1nc2c(-c3ccc(F)cc3F)cc(C(=O)O)c(=O)n2cc1F 2013634 SFFLDZRIMWVYDJ-ONGXEEELSA-N 418.375 2.403 0 1 HEAF N=C(N)c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1 27851511 REMBPXUMWHBHEX-BPZDKFOGSA-N 421.545 2.323 0 1 HEAF O=C1C[C@]2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2ncccn2)CC1 29247192 UMSZLPCKNCRNDE-DEOSSOPVSA-N 419.529 2.022 0 1 HEAF COCCNC(=O)c1cnc(N2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144774 OYSVDAHMBGHTLK-UHFFFAOYSA-N 416.478 2.146 0 1 HEAF Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12 169342729 WCSCGZHKZNEMNJ-UONOGXRCSA-N 405.462 2.380 0 1 HEAF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N1CCN(CCO)CC1 169352410 YBBWEFHCOXBREH-ATVHPVEESA-N 412.465 2.013 0 1 HEAF CC(=O)SCCOCCOC(=O)[C@H]1C(C)=NC(=S)N[C@H]1c1cccc(O)c1 169720072 MUQIAKQXRLYQGG-HOTGVXAUSA-N 410.517 2.238 0 1 HEAF Cc1nc(NC(=O)N2C[C@H](O)C[C@@]2(C)C(N)=O)sc1-c1ccnc(C(C)(C)C)n1 202078080 WFQFNNKSACJJOX-WYRIXSBYSA-N 418.523 2.049 0 1 HEAF COc1cc(Cl)ccc1CC1(O)CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 207315505 JDTHPTFPMSSAJL-UHFFFAOYSA-N 413.927 2.447 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@H](N)C3)cc2F)cn1 224761705 HNVMXIICKHNIJC-AWEZNQCLSA-N 413.478 2.254 0 1 HEAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1(O)CC1 261115824 ITNZRVAWAMTRJC-IYARVYRRSA-N 415.534 2.127 0 1 HEAF COC(=O)c1ccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2n1 587129728 ZRGZZOBCUHIPKI-UHFFFAOYSA-N 420.351 2.168 0 1 HEAF CNC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1 653871677 PBDKDQJQALZKQM-UHFFFAOYSA-N 404.426 2.371 0 1 HEAF C=CC1=C[C@@H]2[C@H]3O[C@@]4(CC[C@@H](O4)[C@H](C)C[C@H](O)C3=O)C[C@H](O)C3=NCC[C@@]32CC1 2356792623 JYQBXOZZPLFICX-CKWFLGDJSA-N 401.503 2.335 0 1 HEAF CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1 3256737 CUSGYJURRXJIQX-UHFFFAOYSA-N 400.298 2.238 0 3 HEAF CC(C)CNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(F)cc2)C[C@@H](CO)O1 61905439 NQMIUUMZYMXJPS-ZWKOTPCHSA-N 414.485 2.425 0 3 HEAF COc1cc(O)c2c(c1)O[C@@H]1[C@H](OC(C)=O)Oc3cc(OC)c(OC)cc3[C@H]1C2=O 13480299 ZJUMLMKXRQIPRS-DZFGPLHGSA-N 416.382 2.427 0 1 HEAF biogenic COc1ccc(C)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O 66078935 CLUDSWWOOHMGEC-UHFFFAOYSA-N 421.501 2.235 0 1 HEAF CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206886 TZRZHIZZBSBYKF-HNNXBMFYSA-N 412.421 2.493 0 1 HEAF Cc1cccc([C@@H](CO)NC(=O)C2=NC=C(c3nc(N[C@H]4CCOC4)ncc3C)C2)c1 87613046 SFCUUAMNTZTTAN-AZUAARDMSA-N 421.501 2.330 0 1 HEAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccncc2)c2ccccc21 148124785 IINWWMWYTBITOS-KDOFPFPSSA-N 424.436 2.224 0 1 HEAF COc1cccc(F)c1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205035289 SAPKSGMUXYKTKM-QPEQYQDCSA-N 423.408 2.375 0 1 HEAF O=Cc1c(O)ccc2nc(-c3cccc(C(=O)NCCN4CCOCC4)c3)ccc12 221063521 WQMBVXNRHWLOBH-UHFFFAOYSA-N 405.454 2.482 0 1 HEAF Cc1cc(C)nc(N[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2nc(C)ccc2-n2nccn2)n1 226071528 HAWQRDSWPJCVAT-BRWVUGGUSA-N 404.478 2.235 0 1 HEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc2c(c1)OCO2)C(O)O 587610096 PDWXKLQQQBEMIX-GCJKJVERSA-N 408.362 2.289 0 1 HEAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(N)CC5)c(=NC(C)(C)C)[nH]c34)[nH]c21 1857568650 WTEOQEQLDVVRQM-GFCCVEGCSA-N 420.517 2.320 0 1 HEAF CC1=C[C@H](CNC(=O)Cn2cnnn2)[C@@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 2356522092 WKNIWGSOWNKKQA-GVDBMIGSSA-N 408.510 2.158 0 1 HEAF CCn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 5042402 HRBRGMSDONMATP-UHFFFAOYSA-N 405.520 2.334 0 3 HEAF aggregator CC1CCN(C(=O)c2[nH]cnc2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1 36388174 HIZAWRPVKZEPKV-UHFFFAOYSA-N 419.526 2.411 0 3 HEAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCO 4296858 MLNQAGYBNYYEMG-PZJWPPBQSA-N 414.458 2.303 0 1 HEAF CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 11592801 TUZYXOIXSAXUGO-IVCVRRNFSA-N 424.534 2.440 0 1 HEAF COc1ccccc1CNC(=O)c1nn(CCN2CCOCC2)c2c(OC)cccc12 13519847 OMRMTIYZBXTTOP-UHFFFAOYSA-N 424.501 2.316 0 1 HEAF CO[P@](=O)(O)CN[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O 13734517 PVAQADGBXUBZBJ-GOSISDBHSA-N 420.402 2.235 0 1 HEAF COC(=O)[C@@H]1CCCCN1C(=O)CC[C@@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1 14992977 MAWSXPJSDSLZBH-HTAPYJJXSA-N 420.481 2.360 0 1 HEAF Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)OCCN)co2)cc1 82074413 NINCLCIUTUBTKX-HXUWFJFHSA-N 423.469 2.467 0 1 HEAF CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95874069 NFWIPWDVLUFCCY-ZDXQCDESSA-N 408.546 2.061 0 1 HEAF O=S(=O)(O)c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1 586923024 WEFKURJPLODIMI-UHFFFAOYSA-N 406.485 2.315 0 1 HEAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(Cc2ccccn2)C[C@@H]1C(=O)OC 587478647 SOYFZEWAEQKWPH-UZUQRXQVSA-N 424.453 2.275 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccnn2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759703 MADMNELBBYYUNF-YPMLDQLKSA-N 424.270 2.232 0 1 HEAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ccc(NC(C)=O)cn2)[C@H]1NC(C)=O 1857539984 VPXZFYOJEHNUIR-NLWGTHIKSA-N 418.494 2.314 0 1 HEAF CC(=O)N[C@H](C(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@H](O)[C@]2(C)C2=C1C(=O)OC2)C(C)C 2356509194 HBMYEJCMSBLMPA-MBLKGWLASA-N 407.507 2.119 0 1 HEAF COc1ccc2c3c(c(=O)n(C)c2c1OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O3 2356726124 XQKSZKJCUKGHEH-RTBURBONSA-N 419.430 2.263 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)c3c1c2CCO3 838278 PGBDPULXVQLIQX-QHCPKHFHSA-N 404.422 2.323 0 1 HEAF COc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)CN3CCCCCC3)C2)cc1 12572018 DGQRHESZOLBZPS-GOSISDBHSA-N 423.579 2.088 0 1 HEAF O=c1[nH]c2ccccc2cc1-c1cc2cc(S(=O)(=O)N3CCNCC3)ccc2[nH]1 13588778 HQUDWRKDNVDREX-UHFFFAOYSA-N 408.483 2.270 0 1 HEAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCCCC1 34874570 QHQGTBCSLAVMEP-MOPGFXCFSA-N 421.538 2.245 0 1 HEAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1 58638905 QMPOXUWXLXEAHD-INIZCTEOSA-N 417.453 2.238 0 1 HEAF in-vitro COc1cc2nc(NCCCCCO)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130290 BIOZTLWVQLPHDS-HNNXBMFYSA-N 417.510 2.302 0 1 HEAF COC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 95583458 CHYKPGMCOZOQIR-INIZCTEOSA-N 415.425 2.142 0 1 HEAF O=C(C1CCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1 95866969 JJPZOJMKKGXNLF-NHCUHLMSSA-N 405.498 2.453 0 1 HEAF CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C2=C[C@@H](O[C@@H]13)[C@H]1C[C@H](OC)[C@@H]2C[C@H]4[C@H]1[C@H]2O 95910353 PCBIPQCGIDTUOL-HBAPOPBVSA-N 419.562 2.063 0 1 HEAF biogenic,in-vitro COc1ccc(/C=C(\C(N)=O)c2cc(/C=C/C(N)=O)cc(OC)c2OC)cc1OC 103265887 IRDVVTAUPYFBOE-AXRVRKDRSA-N 412.442 2.245 0 1 HEAF CCN(CC)C(=O)c1cnn(C)c1C(=O)Nc1ccc2nc(N(CC)CC)nn2c1 205073873 VJLFOZHHFFIUPZ-UHFFFAOYSA-N 412.498 2.043 0 1 HEAF COC(=O)c1csc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)n1 207234132 YGIXVQAVKXKLEU-UHFFFAOYSA-N 408.524 2.205 0 1 HEAF C/C=C1\CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1OC(C)=O 238770807 UBTOXVLVFCOIGT-NVVWZMIBSA-N 408.498 2.270 0 1 HEAF COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587393044 BBAZMDZVZNURJQ-QFIPXVFZSA-N 423.425 2.256 0 1 HEAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587764180 OSEOOQVMHNUXRZ-MLCYQJTMSA-N 424.270 2.497 0 1 HEAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2c(N)cccc2Br)c1OC 587937670 VFZCUIFBYWPZBE-VIFPVBQESA-N 413.224 2.268 0 1 HEAF O=C(COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O)N1CCC(O)CC1 1857768103 MHMDFVSZPLVGQD-UHFFFAOYSA-N 411.410 2.233 0 1 HEAF CCc1ccc(C(=O)N[C@@H]2CCCCN(CC(=O)Nc3cccc(CN)c3)C2=O)cc1 13588681 HXAIJJNEOJCEAB-OAQYLSRUSA-N 422.529 2.457 0 1 HEAF CC(C)C[C@H](COCC(=O)O)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 28095713 MWIZFAPVVMQBJI-QZTJIDSGSA-N 406.479 2.420 0 1 HEAF CCOC(=O)CNC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 40891662 QXPIJNQABSTIBS-IBGZPJMESA-N 423.469 2.339 0 1 HEAF CN1CC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 55869819 NHFFWJHSJOPKFU-APPDUMDISA-N 423.951 2.459 0 1 HEAF O=C(NC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CC1CCCC1 95866442 UXECPIYUTLFOFT-SQMBMXPBSA-N 413.562 2.451 0 1 HEAF CCCN1[C@H](C(=O)NCC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21 95880707 YFGKVEYRJOGXON-PZBISTMVSA-N 413.493 2.164 0 1 HEAF CC(C)(CO)Nc1ncc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CC2)n1 101584576 SVMWDEJSOCLPLW-JXWYEAFISA-N 400.523 2.206 0 1 HEAF COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(C(F)(F)F)cc3[n+]2[O-])cc1 102005916 DMWVJIKGEXPLIZ-UHFFFAOYSA-N 407.348 2.372 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)n1 116823576 UXUYZHOTBROARG-IRXDYDNUSA-N 403.490 2.097 0 1 HEAF Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2ncnn2)C1 219599762 CHKPVFWCKNMZBQ-RHSMWYFYSA-N 403.446 2.310 0 1 HEAF Cc1cc(=Nc2cc(N3CCOCC3)nc(=Nc3ccc(F)c(Cl)c3)[nH]2)[nH][nH]1 1857745378 AMMZKHYVESSTRS-UHFFFAOYSA-N 403.849 2.468 0 1 HEAF C[C@]12C(=O)OC[C@@]1(C)[C@@]1(O)CC[C@]3(C)OC(=O)C[C@]31[C@@H]2OC(=O)c1ccccc1 2356604482 WMVVVAYHDYFDNY-ZWTIYFRZSA-N 400.427 2.012 0 1 HEAF CCOC(=O)[C@H](OCC)[C@@H]1CNC(=O)c2cc(Br)c(Br)n21 2356808069 YKHDCGNCQHQNEV-VHSXEESVSA-N 424.089 2.266 0 1 HEAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 4039139 OQXDJCNLMWZFFE-GGAORHGYSA-N 422.529 2.293 0 1 HEAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](O)[C@@H]1COC(=O)[C@H]1C2)OCO3 6017685 VLOMFQZOMYZLFI-KSMMKXTCSA-N 414.410 2.487 0 1 HEAF biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccco1 28016413 YJSIAPOCAPLBIW-IRXDYDNUSA-N 412.442 2.046 0 1 HEAF O=C(O)/C=C/c1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1C(=O)O 29247114 MSJFRVFQMDZEFH-SOFGYWHQSA-N 408.414 2.496 0 1 HEAF O=C(C[C@H]1CCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35273338 ZOBAVNWRXCJDMM-MRXNPFEDSA-N 406.446 2.066 0 1 HEAF COc1ccc2c(c1)SCC(=O)N2C[C@@](O)(Cn1cncn1)c1ccc(F)cc1 45373126 CUGNEADJFVHDHR-FQEVSTJZSA-N 414.462 2.453 0 1 HEAF Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(F)cc3F)CC2)n1 58563783 AIIXEXZEELKXDV-UHFFFAOYSA-N 413.266 2.461 0 1 HEAF NCCOC(=O)c1ccc(CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 82081779 HYMWUUGCJHZFJT-UHFFFAOYSA-N 409.398 2.116 0 1 HEAF O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CCc1ccccc1 95797257 WLGCOPNSXCUJJX-MYSJAJEPSA-N 421.541 2.113 0 1 HEAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CCC[C@H](N)C1 144243277 OEPCHHARAQRIEP-NSHDSACASA-N 415.498 2.445 0 1 HEAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n([C@H](C)CO)c4n3)nc2)CCN1 169706829 OBKJXQQNYDUDFF-LSDHHAIUSA-N 418.505 2.470 0 1 HEAF COc1cc(Br)c([C@H](N)c2nc3cccc(C(N)=O)c3[nH]2)cc1OC 586976074 SRBBKOWPYLOKGY-AWEZNQCLSA-N 405.252 2.490 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2 587409105 PMVLFAOTWQPELQ-JKMAKKBCSA-N 405.447 2.311 0 1 HEAF O=C(/C=C/c1ccsc1)Nc1ccc(CCC(=O)N2CC[C@H](O)[C@H](O)C2)cc1 1857763417 DCQFOXMWLHNALV-DVRLHHTRSA-N 400.500 2.287 0 1 HEAF Cc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)N1CCOCC1 2356558975 SKDQINSETGJWIL-FLRXSUJJSA-N 408.564 2.116 0 1 HEAF CN1[C@H]2CCN(CC(C)(C)C)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21 2356844474 NVLDSPMLNOJMPS-CBQOVEMMSA-N 412.578 2.275 0 1 HEAF CCCCSc1nc(N)c2nc(O)c(=O)n(Cc3cc(OC)cc(OC)c3)c2n1 40379836 WFQRHEWFGXVEPC-UHFFFAOYSA-N 417.491 2.432 0 1 HEAF CC(C)Nc1nccc(N(C(=O)NCCN2CCNCC2)c2ccc(F)cc2)n1 40762825 UZHOJHXFPJEGOI-UHFFFAOYSA-N 401.490 2.189 0 1 HEAF COc1cc(OC)nc([C@H](O)c2ccc(Cl)cc2NS(=O)(=O)C(F)F)n1 103176328 ZXRYFLWSSDZFPI-GFCCVEGCSA-N 409.798 2.193 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Nc4cccc(Cl)c4)nc23)N1 117824449 UVBVBKKAPHZRDS-MLPAPPSSSA-N 410.825 2.276 0 1 HEAF CCCCn1c(CN2C[C@@H](C)C[C@@H](C)C2)nc2cc(C(=O)NC[C@@H](O)CO)ccc21 169301387 CALJKAPAWGJFNR-ZIFCJYIRSA-N 416.566 2.397 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(F)c(Br)c2[nH]1 586939910 UAWJORXQRGQDNX-SSDOTTSWSA-N 402.249 2.238 0 1 HEAF COc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1F 587179858 HSVQVTNMMFSKBL-UHFFFAOYSA-N 416.150 2.414 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587763803 MQNAFHVLCARSAD-YPMLDQLKSA-N 424.270 2.497 0 1 HEAF COc1cc2c(cc1OC)[C@](C)(c1csc(NC(=O)C3CNC3)n1)N(C)[C@@H](C)C2 962636390 SDQRJEGETCLXAB-LAJNKCICSA-N 416.547 2.458 0 1 HEAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(C=C(c3ccccc3)Nn3cnnc32)N1 963237212 WZKNFRYVYMONTP-CVDCTZTESA-N 410.437 2.267 0 1 HEAF Cn1nnc(-c2ccc3nc4[nH]c(Cc5ccccc5)nc(NCCO)c-4c3c2)n1 1857573392 RFPUZSCGHJYHJP-UHFFFAOYSA-N 400.446 2.248 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCCN1[C@H]2[C@@H]3[C@H](C)C(=C1OC(=O)C(OC)=C1C)O4 2356347059 ARNXIFIKBFAWQG-FXNNXIATSA-N 405.491 2.451 0 1 HEAF CC(=O)N1CCC(N2C[C@H]3C[C@H]2C(=O)N(Cc2cccnc2)c2ccccc2O3)CC1 2356391141 RMYXGNJOIVUDKL-IRLDBZIGSA-N 420.513 2.461 0 1 HEAF CC(C)(O)[C@@H]1CC[C@]2(C)O[C@](CC(=O)c3cc(O)ccc3O)(C(=O)O)CC[C@@H]2O1 2356863772 VIJFMPKZZDWKGZ-IDPBPBMLSA-N 408.447 2.382 0 1 HEAF CCOC(=O)C1=NO[C@](C(=O)NCc2ccccc2)(C(=O)c2ccc(OC)cc2)C1 203474079 XAJKLQNFSQNBHW-QFIPXVFZSA-N 410.426 2.273 0 3 HEAF C[C@H](C(=O)NCc1ccncc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 16032542 FZRPTKLSIOUICD-FATZIPQQSA-N 417.469 2.303 0 1 HEAF biogenic Cc1cc(COc2ccc(C(=O)NC[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 28897331 PFPQINANHHJKFH-LJQANCHMSA-N 404.426 2.060 0 1 HEAF CNC(=O)Nc1ccc(OCCN(C)CCc2ccc(NS(C)(=O)=O)cc2)cc1 40639581 WUTNZWRXTSKLSB-UHFFFAOYSA-N 420.535 2.363 0 1 HEAF COc1cc(Cl)ccc1/C=C/S(=O)(=O)Nc1ccccc1S(N)(=O)=O 43206722 NEIGAPREMXPKID-CMDGGOBGSA-N 402.881 2.409 0 1 HEAF O=C(Cc1ccccc1)OC[C@@H]1OC(=O)N[C@H]1CN1CCN(c2ccccc2)CC1 72118959 PEYFDUDIYDGOOB-SFTDATJTSA-N 409.486 2.072 0 1 HEAF Cc1nc(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)s1 100287549 HLBNCWUHTNBQFH-HZPDHXFCSA-N 403.479 2.412 0 1 HEAF CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(OC)cc4)c3n2)cc1 104247837 IYCHOOZSBOCZQP-UHFFFAOYSA-N 405.414 2.282 0 1 HEAF CN1CCOc2c1cnn1c(-c3ccc4cccc(N5CCC(N)CC5)c4n3)nnc21 205861424 LNPQKOKBBJUSNM-UHFFFAOYSA-N 416.489 2.096 0 1 HEAF Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F 653673695 DPZBFFFFALCALG-YNEHKIRRSA-N 422.411 2.248 0 1 HEAF COc1ccc2c3c1O[C@H]1[C@@H](NC(=O)c4ccncc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 1857764054 LEMJHJWEWMEGFV-RZSQPIHOSA-N 403.482 2.334 0 1 HEAF Cc1ccc(S(=O)(=O)NCCCN=c2nc(-n3ccc4cccnc43)cc[nH]2)cc1 1911580681 XGBRGWNFTBSREV-UHFFFAOYSA-N 422.514 2.326 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1[C@@H](O)CN42 2356485506 JCWCJMDFKZQWQK-YDLCYWDLSA-N 403.475 2.060 0 1 HEAF CN[C@@H]1[C@@H]2[C@H](CC[C@]1(C)O)[C@](C)(NC=O)CC[C@@H]2[C@@]1(C)CC[C@H](C(C)(C)NC)O1 2356841126 NEZPGYBMFMCJIG-CDRNLTESSA-N 409.615 2.202 0 1 HEAF COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)c3cnsn3)CC2)cc1 12314213 ULUFWPZMDDIHJY-UHFFFAOYSA-N 412.475 2.473 0 3 HEAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1 12480227 KZISCWXOFWIHMP-MAUKXSAKSA-N 418.515 2.373 0 3 HEAF CC1(C)[C@@H]2CC(=O)[C@@]3(C)C4=CC(=O)O[C@@H](C(=O)O)[C@]4(C)CC[C@H]3[C@@]2(C)[C@@H](O)C[C@H]1O 34171107 PBUVGUSIKXPSSN-MEYNVQOLSA-N 420.502 2.092 0 3 HEAF in-vitro COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@@H](OC)[C@@H]2C(=O)O)CN1CC3 257459006 JVHNBFFHWQQPLL-KVUHBRDASA-N 400.475 2.192 0 3 HEAF N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccccc4)CC3)cc2c1 26975362 PJZWYHOOZCCGCY-UHFFFAOYSA-N 406.442 2.080 0 1 HEAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)[C@H]1Cc2ccccc2O1 26985492 FWDLFXCIZVLKES-VOXSSELLSA-N 402.487 2.466 0 1 HEAF CCOC(=O)CN1CCN(c2ncc(C)c(NCCc3ccc(F)cc3)n2)CC1 82203879 GQLVKKZQVLTSEL-UHFFFAOYSA-N 401.486 2.264 0 1 HEAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N)CC3)cn1 88260836 MBTLBBJLNASIOJ-FCHUYYIVSA-N 410.543 2.498 0 1 HEAF Cc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc54)c3n2)c1 150289389 GSRVXGNNIQFHOU-OAHLLOKOSA-N 408.393 2.371 0 1 HEAF Cc1cc(F)ccc1Oc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205049695 XACXNKIPHUINEE-QPEQYQDCSA-N 409.381 2.119 0 1 HEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@@H](SCCO)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253855486 UHFHSHZVBZPCAR-MBMKLCEZSA-N 415.555 2.418 0 1 HEAF N[C@@](CO)(CCc1ccc(-c2coc(-c3ccco3)n2)cc1)COP(=O)(O)O 299836316 NDTGDISEGQCNIK-GOSISDBHSA-N 408.347 2.333 0 1 HEAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)c2ccccc2)cc1 206025078 IIOIFWNOZRTFEN-PZJWPPBQSA-N 408.454 2.284 0 3 HEAF CCN(CC)S(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1 13765928 QSVUPNAXKJMPOA-UHFFFAOYSA-N 419.547 2.408 0 1 HEAF COc1cc(C[C@]2(O)CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(C)=O)ccc1O 14618071 YCWJRVPTFUUJIS-SSKFGXFMSA-N 418.442 2.339 0 1 HEAF biogenic COc1cc(O)c2c(=O)c(OS(=O)(=O)O)c(-c3ccc(OC)c(OC)c3)oc2c1 15117956 RRGDPLTYDHRBNH-UHFFFAOYSA-N 424.383 2.373 0 1 HEAF biogenic CC(=O)OCC1=C2C(=C[C@@]3(C)OC(=CC3=O)[C@@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O 15158958 YTEYHONRQJVJGB-KFVPTDEHSA-N 416.426 2.447 0 1 HEAF biogenic CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCC1=C[C@H](OC)[C@H](OC)C(OC)=C12 27730476 QBZZRUYNEOGHLW-LRQRDZAKSA-N 400.475 2.387 0 1 HEAF CC[C@H](C)NC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29469297 XUXVTOOUONHEDB-OALUTQOASA-N 416.518 2.388 0 1 HEAF C/C=C/c1ccc(OCC(=O)NCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 40466943 UHGXMVUEPRJSKM-BQYQJAHWSA-N 415.534 2.426 0 1 HEAF CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@H](CC(C)C)C(=O)OC(C)(C)C)n1 103179224 WYLHKROTHLRNLX-CYBMUJFWSA-N 402.517 2.118 0 1 HEAF CCC[C@H](O)[C@@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169358543 BJDOEQCQNLBDBQ-PRAQJMGZSA-N 403.475 2.060 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586939890 SZSBVVKLGQPLOA-SSDOTTSWSA-N 424.355 2.385 0 1 HEAF COc1ccc(NC[C@@H](O)CN2CCN(c3cccc4c3CCC(=O)N4)CC2)cc1 1857586203 XUZQONLRTXMMEL-GOSISDBHSA-N 410.518 2.175 0 1 HEAF CC[C@]1(C=C(O)C(=O)OC)CCCN2CC[C@@]3(C(=O)Nc4cc(OC)c(O)cc43)[C@H]21 2356507065 VSRDFIMERYCSAX-FCEUIQTBSA-N 416.474 2.470 0 1 HEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@]31CCCN(C(=N)NC)C1 2356822533 FWOLDENPBMIYHG-ZGNIOFJSSA-N 405.539 2.211 0 1 HEAF O=C(c1ccco1)N1CCC[C@H](c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)C1 104179376 AQRXBZXOBWVSKL-HNNXBMFYSA-N 404.430 2.127 0 3 HEAF O=C(NCCN1CCCCC1)c1ccc2c(=O)n(-c3ccccc3F)c(=O)[nH]c2c1 28639573 SCPKCQIVVPKZKP-UHFFFAOYSA-N 410.449 2.034 0 1 HEAF Cc1nn(C)c(NC(=O)CNCCCNC(C)(C)C)c1C(=O)c1ccccc1F 29396693 JGMSPWIGXIXBIA-UHFFFAOYSA-N 403.502 2.405 0 1 HEAF CCn1c(=CC2=[N+](CC)CCS2)s/c(=C2/Sc3ccccc3N2C)c1=O 38146412 NOKAMFFVFHLHIK-HTXNQAPBSA-N 404.606 2.196 0 1 HEAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]5C[C@]4(COS(=O)(=O)N5)[C@H]3CC[C@]12C 45387127 WXQZEXFFTBLVBM-QCXIBVAZSA-N 411.564 2.418 0 1 HEAF COCC/C=C/[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169325418 NIHCMBJMGLSFLH-DWUOEMFOSA-N 415.486 2.492 0 1 HEAF COCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1 205326174 QSBBADSHNYTSGO-UHFFFAOYSA-N 404.478 2.311 0 1 HEAF CC[C@@H](c1nc2c(O)nc(S)nc2[nH]1)n1cc(I)c(C)n1 587184016 AEDVXNHRTJRXPN-ZETCQYMHSA-N 416.248 2.456 0 1 HEAF CCN1N=C(C(=O)O)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc3c(cc21)OCO3 587436723 UNIUKMQDFQZLAA-MCMMXHMISA-N 422.393 2.347 0 1 HEAF Cc1c(O)ccc2c1[C@]1(C[C@H]3C[C@H](O)[C@@H](C1)N3Cc1ccccc1)N[C@H](C(=O)O)C2 963465370 CEFHFNNUGGSRBK-RHOLRMCJSA-N 408.498 2.293 0 1 HEAF Cc1c(C(=O)N2CC[C@](F)(c3ccc(F)cc3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857610015 YOVQSYHHSWHDBO-OAQYLSRUSA-N 424.411 2.367 0 1 HEAF CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)Cn2nc(O)c3ccccc3c2=O)C1 2661958 JVXLDLGKWKIVSS-FPTDNZKUSA-N 413.474 2.073 0 1 HEAF Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)ccc(F)c1F 28469563 FVCARQMVVSNDMM-UHFFFAOYSA-N 411.365 2.083 0 1 HEAF O=C(NCCCc1ccncc1)N(CCC1CCOCC1)CCN1CCOCC1 58603045 IEFRQSLYPNGQLQ-UHFFFAOYSA-N 404.555 2.175 0 1 HEAF C[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N[C@@H]1CCCCNC1=O 82083100 LGZXFPRXRSJEOE-RDTXWAMCSA-N 420.469 2.398 0 1 HEAF CNC[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95732583 DTSMYPYKMZUDTF-SIFCLUCFSA-N 422.522 2.481 0 1 HEAF CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@H]1CO 95878185 ICOKMGAFJTZXSU-ZWSUVBHBSA-N 421.541 2.386 0 1 HEAF COCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3)[C@H](CO)O2)nn1 95905452 HIHWXLFRYPXEJL-KURKYZTESA-N 423.901 2.198 0 1 HEAF Cc1nc(N)cc(OCc2ncco2)c1CNC(=O)c1cn(Cc2ccccc2)nn1 114078901 QWLJELCBJXPMEB-UHFFFAOYSA-N 419.445 2.109 0 1 HEAF Cc1onc([C@H]2CCCNC2)c1COc1ccc(C(=O)N2CCC[C@H]2CO)cn1 169685466 DDGDQPSVYMRUCV-RDJZCZTQSA-N 400.479 2.021 0 1 HEAF NC1=N[C@](c2cc[n+]([O-])cc2)(c2cccc(-c3cnc[n+]([O-])c3)c2)c2cccc(F)c21 299854187 VQOUHVIJJPPFHV-HSZRJFAPSA-N 413.412 2.165 0 1 HEAF COC(=O)c1ccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1OC 586931837 LVSALOUBWWHGGH-UHFFFAOYSA-N 419.459 2.187 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)cc(F)c2[nH]1 586936803 APEAAUKVUKDLSN-SSDOTTSWSA-N 402.249 2.238 0 1 HEAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587205726 DSOIAEGGDHZEKW-OAHLLOKOSA-N 410.386 2.336 0 1 HEAF O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1O 1857751306 VDTQYAQMDNHGDY-UHFFFAOYSA-N 422.228 2.215 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 2356621981 XGNLXIVLBLLTIG-MGCIOSQASA-N 400.427 2.078 0 1 HEAF Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCCC3)cc2)cc1 34860475 GWZGCDFLOJQDNE-UHFFFAOYSA-N 401.532 2.299 0 1 HEAF CS(=O)(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@H]1[C@@H]2c1ccc(Br)cc1 100088166 LWAKUSLQQFCJQL-CLLJXQQHSA-N 413.259 2.423 0 1 HEAF C=CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H]2CN3C(=O)OC(C)(C)C)cc1 101646650 QOSKXVNLXNHPLX-CABCVRRESA-N 407.492 2.193 0 1 HEAF COc1ccc(O)cc1[C@H]1OC[C@]2(O)[C@H](Oc3c(OC)cccc3OC)OC[C@H]12 103190987 CTHZSAFLAXYHKF-MLCUKSTJSA-N 404.415 2.272 0 1 HEAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCO 104567494 LTWFYZZWPDOHRE-AEFFLSMTSA-N 421.563 2.092 0 1 HEAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](O)[C@@](C)(O[C@@H]3C)[C@H]2O)c1C 198066932 UFQDHYJVPQGCMX-KMJITDFBSA-N 404.459 2.139 0 1 HEAF N#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1 220501615 UOPPKPSZIRYWNN-HNNXBMFYSA-N 418.848 2.334 0 1 HEAF COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1 299838506 UUIVPUBJGZJEFM-UHFFFAOYSA-N 417.853 2.225 0 1 HEAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(F)cnc3[nH]2)C(C)C)cc1 586932847 JRIJMICQNNQDTJ-QGZVFWFLSA-N 419.482 2.409 0 1 HEAF COc1cc2c3c(c1)O[C@](C)(Cc1ccc(OC)c(S(N)(=O)=O)c1)[C@@H](C2)C3=O 587448454 JDNVXKVPIXVRNG-VBKZILBWSA-N 403.456 2.100 0 1 HEAF CCOC(=O)[C@]1(c2cnn(CC)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962624598 AIYSRTFWFVRTBI-GOTSBHOMSA-N 422.485 2.357 0 1 HEAF CCCC[C@H](N)CCCCCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356292399 GKQKFAFNJOTRNF-ZWKOTPCHSA-N 405.567 2.355 0 1 HEAF CC(=O)O[C@@H]1[C@H](C)CC[C@@]2(O)[C@@]13OC(=O)C[C@@]2(C)C[C@]1(O)CC(C(C)C)=C(C)[C@]31O 2356529766 RCVIUKOHDRNMAB-RJZWNGIOSA-N 422.518 2.013 0 1 HEAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccoc1 4206434 PFOXXWIZJYMBAC-IEBWSBKVSA-N 403.866 2.473 0 1 HEAF O=C1N=C(O)C2(C(=O)N1)[C@H](c1ccc(F)cc1)NC(=O)N[C@H]2c1ccc(F)cc1 4875900 WVWYPFYVXUOQKR-KBPBESRZSA-N 400.341 2.253 0 1 HEAF CSC[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)O 24985040 WGUIXNVKQBERGS-OAHLLOKOSA-N 405.472 2.291 0 1 HEAF biogenic O=C(Cc1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95871407 CKNHNVYPMBZMRZ-SGIRGMQISA-N 417.509 2.389 0 1 HEAF CCOc1cccc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@@H]3C2)n1 116826570 KAVQWULCDVOAIY-IRXDYDNUSA-N 404.474 2.269 0 1 HEAF CCc1nc(N)nc(N)c1OCCCOc1cccc(-c2c(N)nc(N)nc2CC)c1 149833017 IMDBCJZTZFNOKU-UHFFFAOYSA-N 424.509 2.235 0 1 HEAF in-vivo COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2ccnc2)C[C@H]1OC 653703977 WAKRHHOAPNHFPH-PKOBYXMFSA-N 421.929 2.037 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CC12CC2 1857648365 UHNGDIVYWJWQCO-INIZCTEOSA-N 401.467 2.387 0 1 HEAF COc1cc(C=CC(=O)OC[C@H](O)[C@H](OC)c2ccc(O)c(OC)c2)ccc1O 2356484103 IYGJNXKQEYRFJG-LAUBAEHRSA-N 404.415 2.420 0 1 HEAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(-c4ccccc4)cn3)[C@@H]2O)cc1 2356605918 VNJCESFXRILWKN-JLMDMGSGSA-N 407.470 2.374 0 1 HEAF Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2nc(-c3ccc(Cl)cc3)nc(C(N)=O)c21 8598910 VSWXKCZZPOGZLX-UHFFFAOYSA-N 423.816 2.267 0 1 HEAF Cn1c(=O)oc2cc([C@@H](O)CN3CCN(Cc4ccccn4)CC3)c(Cl)cc21 22859962 BINBQTINYCLDQA-SFHVURJKSA-N 402.882 2.031 0 1 HEAF O=C(CN1CCN(CCc2ccccc2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 25355723 YRODXLPJBNDGHQ-XMMPIXPASA-N 406.574 2.237 0 1 HEAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C=O 27212208 OKPHTTDWEIULBB-FPOVZHCZSA-N 410.470 2.433 0 1 HEAF CN1CCN(NCc2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 49124943 AGRVNXQAHMJVIS-UHFFFAOYSA-N 400.486 2.189 0 1 HEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccccc1 95886427 YYMKUGJQOKZIHH-KJJMTIBFSA-N 424.497 2.465 0 1 HEAF Cc1ccncc1-n1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2 112930544 RNTSUJZLSBNYPQ-UHFFFAOYSA-N 424.482 2.002 0 1 HEAF C/C=C1/CN[C@H]2C[C@H]1[C@@](COC(C)=O)(C(=O)OC)[C@@]13CCO[C@@]21Nc1ccccc13 238733898 QUJPMVSZRHRLJT-ZEXSVNGPSA-N 412.486 2.127 0 1 HEAF CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(Cl)n[nH]c3c2)c1 473123218 UIDQLNLIHBVJDW-KRWDZBQOSA-N 424.910 2.290 0 1 HEAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(N)ncnc2[nH]1 586934518 AUQGLACBRMDQKU-GFCCVEGCSA-N 406.537 2.325 0 1 HEAF CC(=O)c1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c1 587185349 LDGZRXLDVLLEPD-UHFFFAOYSA-N 410.171 2.318 0 1 HEAF CCCNS(=O)(=O)c1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963529143 VKZUFXYYAPROLW-GHTZIAJQSA-N 418.515 2.251 0 1 HEAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(F)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356544439 PLUACQSWOXOCAK-CLAROIROSA-N 408.477 2.368 0 1 HEAF CCCCCC[C@H](O)CCCCCCC=CC[C@H](O)[C@@H](O)[C@@](N)(CO)C(=O)O 2356593750 VYUHMYFZWTWSOT-HUUJSLGLSA-N 403.560 2.101 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2cccc(C(F)(F)F)c2)C1 61895494 FUXAIEQLMSPUGF-MRXNPFEDSA-N 406.426 2.414 0 3 HEAF CSC(SC)=C1C(C)=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O 27994454 LXONRBRNZODGSO-MEODZPNASA-N 424.525 2.315 0 1 HEAF O=c1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c[nH]1 66074680 PIIRYJPFVYQGQB-UHFFFAOYSA-N 401.430 2.355 0 1 HEAF CC(C)=CCC[C@@H](C)C/C=C/C(=O)OC[C@H]1O[C@@H](OC(C)C)[C@H](O)[C@@H](O)[C@@H]1O 66103313 MHJOAVXYKHQVFT-NWECRORVSA-N 400.512 2.091 0 1 HEAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@H]34)cc2)cc1 95798091 SYHUBDPEGZLAKX-MQSCRBSSSA-N 423.513 2.451 0 1 HEAF CCNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1 96927812 SXWIUYPTVGIQQR-UHFFFAOYSA-N 422.555 2.331 0 1 HEAF COc1ccc(C2CN([C@H](C)c3nn4c(C5CCOCC5)ncc4c(=O)[nH]3)C2)cc1 142273806 ZREJPXVTFHAYCJ-CQSZACIVSA-N 409.490 2.481 0 1 HEAF COc1cc2c(c(OC)c1OC)C1=C([C@@H](NC(C)=O)CC2)[C@H]2C(=O)[C@H](OC)C[C@@H]12 238763126 UTWFIKRIUUJAFL-FLTUCWPJSA-N 401.459 2.151 0 1 HEAF C[C@]12C[C@@H](O)[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 255205737 DHZAUUHFNLOXIY-QURARXGVSA-N 418.530 2.328 0 1 HEAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)[C@@H]1O 587609627 OKLNXZSIFWUZAH-ODOSVJCGSA-N 402.358 2.376 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(N)(=O)=O)(C(F)(F)F)N1 587708156 ZMNNVTMEIWDNLO-UPONEAKYSA-N 405.211 2.169 0 1 HEAF CN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2nsnc12 618006791 AXEXKVAONMJPSU-UHFFFAOYSA-N 424.935 2.324 0 1 HEAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCN2)C2CC2)cc2occc12 1772581013 BCPRTUQOYYTWFV-DNVCBOLYSA-N 401.507 2.462 0 1 HEAF COC(=O)C1=C(C)NC(c2nccs2)=N[C@@]1(C)c1ccc(S(C)(=O)=O)cc1 1857552264 WJHJQIAIDUBRPM-SFHVURJKSA-N 405.501 2.259 0 1 HEAF O=C(NCc1cccnc1O)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857607032 YWAAEWMMJTYEGK-UHFFFAOYSA-N 408.487 2.382 0 1 HEAF C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccccc4)nc32)c1 1857752717 BERVEUDGOSUAAE-UHFFFAOYSA-N 414.425 2.348 0 1 HEAF CC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2ccc(S(C)(=O)=O)cc2)CC[C@]1(C)O 2356308376 PHPIITOAGBAEJA-VSKRKVRLSA-N 416.543 2.293 0 1 HEAF CCN[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1 23360571 KMMAIJQUGOQJIO-KRWDZBQOSA-N 423.521 2.470 0 1 HEAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](OCc4ccccc4)CO[C@@H]32)cc1 25232873 MLNVGVGMTLNMSV-PLACYPQZSA-N 407.474 2.330 0 1 HEAF biogenic CN1CCN(C(=O)N2Cc3c(n[nH]c3NC(=O)c3ccc(F)cc3)C2(C)C)CC1 38627667 ORRMXVSTILKSNY-UHFFFAOYSA-N 400.458 2.219 0 1 HEAF N[C@@H](CC(=O)N1CCn2nnc(-c3ccoc3)c2C1)Cc1cc(F)c(F)cc1F 66098557 LUJWWKIKGVBVIB-CYBMUJFWSA-N 405.380 2.258 0 1 HEAF COc1cnc(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(F)cn2)C3)c(-n2nccn2)c1 473162847 RPNAGXQONYPXRJ-KMFMINBZSA-N 424.436 2.277 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)[C@@H](C)O)cc1 586934840 BHOVTFMOOKDDFZ-GLEZIHRCSA-N 415.393 2.389 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2)CC1 586957219 SGHHNUAMZYZQHU-UHFFFAOYSA-N 420.441 2.361 0 1 HEAF CCOC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 618005465 AYCMVSZEWDYBRT-SFHVURJKSA-N 402.472 2.188 0 1 HEAF CCCC[C@@]1(CCCCC(=O)O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963201014 FRAULLDSGJFILP-CKJXQJPGSA-N 402.495 2.198 0 1 HEAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@H](c3ccc(F)cc3F)O2)cc1 1857751117 CQPMXEXMKCUCPP-SFHVURJKSA-N 423.397 2.029 0 1 HEAF CN1CCC(N2CCC[C@@H](O)[C@@H](NC(=O)c3ccc(OCC4CC4)cc3)C2)CC1 2356839765 LXWIUHAVRBCSPI-FCHUYYIVSA-N 401.551 2.125 0 1 HEAF Cc1cccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2cc(F)ccc2F)c1 61925796 XAYWHKBDHBFTEV-FQEVSTJZSA-N 422.453 2.312 0 3 HEAF Cc1cc(C(=O)O[C@@H]2C[C@@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@@H](O)[C@@H](CO)[C@@]23O)c(O)cc1O 14680829 XAJFXYLALLZDAD-BBROGYMFSA-N 420.502 2.108 0 1 HEAF endogenous,in-man O=C(Cn1c(=O)sc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20116973 KFLWWUKXNISCOI-UHFFFAOYSA-N 411.483 2.136 0 1 HEAF CCOC(=O)c1c(C(F)(F)F)nn2c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12 35245062 MYUCLEQUSWGWIF-UHFFFAOYSA-N 421.257 2.490 0 1 HEAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)cnc2N)c1N1CCC[C@@H](N)CC1 72317721 XIVDTMZBJCZVMU-CYBMUJFWSA-N 424.484 2.168 0 1 HEAF CCC(CC)N1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 84723775 QKJYFMUAABTWKZ-NRFANRHFSA-N 400.567 2.229 0 1 HEAF CNC[C@H]1C=CN(C(=N)NC)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@H](COC)C(C(=O)O)=C3C1 103524865 CYLDTKCHROMTCA-BIQLSFLYSA-N 416.566 2.276 0 1 HEAF biogenic,in-vitro COC[C@H](O)Cn1cc(-c2cncs2)nc1CCc1cn2c(C)cc(C)nc2n1 117852174 ZSSMAXYDDGUPHK-MRXNPFEDSA-N 412.519 2.459 0 1 HEAF CC1CCC(NS(=O)(=O)Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)CC1 586952548 HYBKSMFUHVEXMG-UHFFFAOYSA-N 406.552 2.393 0 1 HEAF CCN1N=C(C(=O)O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc3c(cc21)OCO3 587393707 KKZYIFDMRWGCQS-NRFANRHFSA-N 409.398 2.447 0 1 HEAF CCn1nc(C)c(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C(=O)C(=O)OC)c1C 587649870 CWCZEVNYXILJSI-UHFFFAOYSA-N 403.460 2.427 0 1 HEAF O=C(O)CCc1cc(O)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1O 587944840 HXYMCRRTVOIXAX-UHFFFAOYSA-N 418.406 2.376 0 1 HEAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCOCC2)cc1 2356300258 FRRZHVCEFNDZBO-SFHLNBCPSA-N 400.523 2.053 0 1 HEAF CC[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 2356645170 HQBGZNNKSCTNKH-LLFSYZKYSA-N 400.512 2.356 0 1 HEAF COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3snnc3C)C2)CC1 61969833 FGPYFISZUWXRBV-MRXNPFEDSA-N 401.536 2.282 0 3 HEAF COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2N)cc1OC 1485408 ZOQHJQODUHVVEV-UHFFFAOYSA-N 423.535 2.211 0 1 HEAF COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)cc1 4238423 ZURHVORMYDPXED-UHFFFAOYSA-N 420.498 2.322 0 1 HEAF CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN 13492683 FXSUUKJYFJRRCW-NRFANRHFSA-N 420.598 2.225 0 1 HEAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccco1 13681377 GWHLEQPYAKBEOB-YRNRMSPPSA-N 424.453 2.369 0 1 HEAF O=C(CNC(=O)CNC(=O)c1cc(Cl)cc(Cl)c1)NCCc1ccccc1 28525526 VNFBYWLFBVJXRZ-UHFFFAOYSA-N 408.285 2.198 0 1 HEAF CC(C)[C@H](NC(=O)[C@H]1C2CCC(CC2)N1C(=O)[C@H](N)C(C)C)C(=O)C(F)(F)F 29565960 VQWAJWSTRTYSGL-IPOFZDNWSA-N 405.461 2.012 0 1 HEAF C=C(F)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 84730488 RYJDJXDAMLLKPL-UHFFFAOYSA-N 413.471 2.350 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)cc2)[C@H]2CCCCN2)sc1CO 84757989 MPPPCKJTSWYYFO-GDBMZVCRSA-N 406.483 2.021 0 1 HEAF O=C(C1CCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1 95867933 JJPZOJMKKGXNLF-LEWJYISDSA-N 405.498 2.453 0 1 HEAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccn21 100424678 MKIYWVGTUYBHQX-UHFFFAOYSA-N 400.460 2.414 0 1 HEAF NC(=O)c1cccc(Nc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)c1 201530637 IAWVEYHIODRWRQ-UHFFFAOYSA-N 416.445 2.094 0 1 HEAF Cn1cnc(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)c1 254019000 SGRADAQTYSAZBP-MZMPZRCHSA-N 412.506 2.448 0 1 HEAF Cc1cc(C)[nH]c(=NC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2cc(F)ccc2-n2nccn2)n1 473179070 DAADRZLAPLOSSY-SZVBFZGTSA-N 421.480 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410.470 2.037 0 1 HEAF C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O 29571580 ZQEUYWFUMYARGJ-CDHQVMDDSA-N 410.470 2.261 0 1 HEAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC[C@@H](C)O)c2cc1OC 82129581 GVANBICCASXLGC-OAHLLOKOSA-N 424.505 2.161 0 1 HEAF CCCNC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO 95677951 BSYBIQMXMHXRRQ-ZHALLVOQSA-N 405.474 2.092 0 1 HEAF COCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4cccc(C(=O)N(C)C)c4)cc3[C@H]21 95878812 GITVRLFUNGOERH-ZEYPLWLESA-N 423.513 2.378 0 1 HEAF COc1cc(C(=N)N)cc(I)c1OCc1cccc(C(=N)N)c1 96910498 OLCNUSWNUYNOEV-UHFFFAOYSA-N 424.242 2.447 0 1 HEAF N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc(-n3nccn3)c2)n1 169338604 NTTIWAXCPUSMSY-JKSUJKDBSA-N 417.477 2.324 0 1 HEAF N[C@@H](CP(=O)(O)O)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586923653 XOIOSUIFVJSRIR-YFKPBYRVSA-N 404.079 2.402 0 1 HEAF OC[C@H](O)COc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1 621477903 YFGPBLDLLYAFFN-SFHVURJKSA-N 405.458 2.202 0 1 HEAF COc1cc(C(=O)N[C@@H](c2c(F)cccc2F)[C@@H](O)CO)ccc1-c1cn[nH]c1 1772625167 ZTDZUGXYUUIFQW-QFBILLFUSA-N 403.385 2.188 0 1 HEAF COc1cccc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)n1 1857613577 QSQFKCALFHEHAK-KRWDZBQOSA-N 411.384 2.289 0 1 HEAF CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)[C@@H]2[C@H]1C=NN2C 1911575712 HZHPBBMMMLWAJY-SJPKXNSFSA-N 400.523 2.194 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)[C@H](O)[C@H](C)C(=O)C[C@H]1OC2=O 2356598130 GBPHFARFCUQUHR-PGNLBLRDSA-N 410.507 2.435 0 1 HEAF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]12 2356855853 RTVIMWXTSBJYHP-XAJHFOFHSA-N 409.939 2.392 0 1 HEAF CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(Br)o1 2931075 FDOXBIKWMSZMKL-LOUJCGABSA-N 417.252 2.208 0 1 HEAF O=C(CCCCc1ccc2c(n1)NCCC2)NC[C@H](NC(=O)c1ccccc1)C(=O)O 28379487 VPGGSEPQPXRTPW-IBGZPJMESA-N 424.501 2.152 0 1 HEAF CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2CCOCC2)c2ccccc21)C(N)=O 49803609 ZKLHQVBOKHBSPT-QGZVFWFLSA-N 402.495 2.077 0 1 HEAF CC1=C[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O 58538209 NVXCKUGWJKKKMW-JYTHNSPOSA-N 409.482 2.198 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO2 95692218 FSHWRMSUZBSSQF-YZVOILCLSA-N 406.527 2.312 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95797568 KVCHIEMZKOCUPX-BQFCYCMXSA-N 407.308 2.137 0 1 HEAF COCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@H](CO)N2C(C)=O 95867971 BJXSNMWRJPHMRZ-UNMCSNQZSA-N 412.461 2.027 0 1 HEAF CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@H]23)[C@@]12CC[C@@]1(C=COC1)O2 95912790 NEDHMGGDODFBIE-OATPUUIRSA-N 404.459 2.461 0 1 HEAF biogenic,in-vitro COCCOCC(=O)N1CCC(CCCCNC(=O)N2Cc3ccncc3C2)CC1 166119001 MOZJNELDGZFOGW-UHFFFAOYSA-N 418.538 2.179 0 1 HEAF CCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@@H]2C1 473155205 QEWMOLWEIFQBSO-QLFBSQMISA-N 424.295 2.300 0 1 HEAF O=C(O)CCN(CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)Cc1ccccc1 587193419 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CC(C)(C)OC(=O)NC1(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)CCC(=O)CC1 587234802 WWYXZXDBBIBWAY-UHFFFAOYSA-N 408.480 2.073 0 1 HEAF Cn1cc([C@@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587579700 FPOCUOAUXCJQKY-NZQKXSOJSA-N 421.453 2.315 0 1 HEAF CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccc(Cl)cc3)C(=O)N12 1857561000 SCNPPVPVIKICOJ-CRAIPNDOSA-N 424.906 2.346 0 1 HEAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4C(=O)N(CCC(C)C)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 1857758739 XVPUUHUWIGFYHK-XNLFJMEGSA-N 412.486 2.339 0 1 HEAF COC(=O)CCC=C=CC[C@H]1[C@H](C=C[C@H](O)COc2ccccc2)[C@@H](O)C[C@H]1O 2356330869 BYNHBQROLKAEDQ-SNQJZYTKSA-N 402.487 2.395 0 1 HEAF C[C@@H]1OC(=O)C=C[C@H](O)[C@@H](OC(=O)CCC(=O)O)CCCCCCCC[C@@H]1O 2356334663 LHCHMGFKQQZRRH-QAETUUGQSA-N 400.468 2.107 0 1 HEAF CC1=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)CC[C@@H](O)C(=O)CC1 2356441562 WXSOPQHIBDVTDR-ZCWBIZDASA-N 417.546 2.338 0 1 HEAF CCc1c2c(nc3cc(F)c(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 3795371 OQZOAWOAAVMHAE-QFIPXVFZSA-N 410.401 2.487 0 1 HEAF COc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1 3815390 FPPFXZVOJMZPIB-UHFFFAOYSA-N 417.469 2.329 0 1 HEAF C[C@H](CCc1ccc2c(c1)OCO2)NC[C@@H](O)c1ccc(O)c(C(=O)N(C)C)c1 26986112 VGHUGWWPTIFURX-AUUYWEPGSA-N 400.475 2.467 0 1 HEAF O=C(O)C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)C(=O)CF 28262794 KDLZERMQDKGOFF-APWZRJJASA-N 416.405 2.152 0 1 HEAF C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)C23CN(S(C)(=O)=O)C3)cc1 95794346 IQSYDWKKTUMFGK-WWPFTFTGSA-N 418.559 2.211 0 1 HEAF C[C@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccc(F)cc1 210810162 CSBZXQFCUHNQPY-KPZWWZAWSA-N 414.441 2.177 0 1 HEAF CCOC(=O)C(C(=O)OCC)[C@@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962984931 ADLXSCJLNYQVBW-VOJFVSQTSA-N 419.808 2.175 0 1 HEAF CCOC(=O)CC[C@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963237255 XBRBMJFAJGRKGP-UWJYYQICSA-N 400.431 2.237 0 1 HEAF Cc1oc2cc(OC[C@H](O)CSC(=S)N3CCN(C)CC3)ccc2c(=O)c1C 1772607946 UELHVLFESXXRMN-HNNXBMFYSA-N 422.572 2.415 0 1 HEAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1 2356288674 JDFVUZSMALRAKW-MZKRTTBSSA-N 415.534 2.312 0 1 HEAF C[C@@H]1CC[C@]2(O)[C@@]13CC(=O)[C@@]1(C)[C@@](OC(=O)C=Cc4ccccc4)(OC[C@@]12C)[C@@H]3O 2356425029 DAVDSZXSTXBKDG-HDNJYQFYSA-N 412.482 2.477 0 1 HEAF CNC(=N)N1CC[C@@H]2CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]25C1 2356862314 UZDYHWRQOMXYCC-QVMFPUTKSA-N 417.550 2.067 0 1 HEAF C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 13478841 YFJBJLOSBGRXRV-LHWCUVKQSA-N 424.501 2.341 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)COc1ccc(Cl)cc1 61904371 PASYPMOCKFPWOI-IBGZPJMESA-N 422.890 2.215 0 3 HEAF CCN(CC)CCNC(=O)C(=O)NCCCNc1ccnc2cc(Cl)ccc12 45394275 SLQZAMQMMMWQOU-UHFFFAOYSA-N 405.930 2.264 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169326645 WXCVDEUJZBRYIT-DZNUPGARSA-N 403.475 2.060 0 1 HEAF CC(C)(F)C(=O)N1C[C@@H]2CCN(C(=O)C[C@@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1 169703961 HQQONCVLYGCKBV-PLQHRBFRSA-N 415.431 2.171 0 1 HEAF Cn1nccc1-c1cccc(CC(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1 220112250 ZLHFCNLRSIEFQJ-QFIPXVFZSA-N 404.514 2.165 0 1 HEAF COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC 299823690 SHJDPACRLGMLMN-UHFFFAOYSA-N 406.493 2.405 0 1 HEAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(CCO)ccc3[nH]2)cc1 586947265 VJSISRBPTAFSDT-MRXNPFEDSA-N 401.488 2.222 0 1 HEAF COC(=O)c1cc2nc([C@H](C)n3ncc(I)c3C)[nH]c2cn1 587181782 CTLKUHJTHGFGMZ-QMMMGPOBSA-N 411.203 2.463 0 1 HEAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](CO)(c2ccc3c(c2)OCCO3)N1 962971039 SGBVFKVNVIIKIA-DJJJIMSYSA-N 411.788 2.224 0 1 HEAF CCC(=O)CC[C@@]12CO[C@@]34[C@@H]5CC[C@@H]3[C@H](C(=O)OC)C[C@@]14CN(C)C[C@H]2CC5=O 2356396113 AXYGYSDSJLZUPL-VHPJMIEBSA-N 403.519 2.241 0 1 HEAF CC(C)NC(=O)C1CCN(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)CC1 11818538 LROROLKNKKQQCS-UHFFFAOYSA-N 415.534 2.185 0 3 HEAF CC(C)(C)n1nc2c(c1NC(=O)c1cc3ccccc3oc1=O)CS(=O)(=O)C2 3008440 ZNMONBAJYQGSEP-UHFFFAOYSA-N 401.444 2.425 0 1 HEAF O=C(NCCNCCO)[C@@]1(C(F)(F)F)C[C@H](CCc2ccccc2)CCCO1 13829071 KUMWVCWFBMNBQG-PKOBYXMFSA-N 402.457 2.435 0 1 HEAF COc1cccc(-c2n[nH]c3c2CN(c2nccc(N4CCC[C@H](O)C4)n2)CC3)c1 43102950 JMRLTHRVVUJBSP-INIZCTEOSA-N 406.490 2.399 0 1 HEAF CCCCNC(=O)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 45349405 NUJXNXFHBZCKNZ-UHFFFAOYSA-N 417.941 2.361 0 1 HEAF CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95850312 XRGBJGDCXQTJDT-JJDSTIRJSA-N 407.555 2.284 0 1 HEAF O=C(NCC1CCCCC1)[C@@H]1N[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@H]1CO 95879456 RJVOBLMFRUNDER-KRXUUXHPSA-N 411.546 2.363 0 1 HEAF COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1 169312495 NKTDXYYRTOEURO-UHFFFAOYSA-N 408.466 2.192 0 1 HEAF CCOC(=O)c1ccc(Nc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 169323729 JTCJKTZMSVPPAX-QGZVFWFLSA-N 421.409 2.008 0 1 HEAF C[C@@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C)c3=O)nc12)C1CC1 169704297 ISCJKTYZQXHEBM-FZKQIMNGSA-N 424.480 2.437 0 1 HEAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCN(S(C)(=O)=O)C1 201111734 UAYSJUSJOCUTPF-HLLQZAQXSA-N 406.548 2.115 0 1 HEAF C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NC[C@H](O)C(F)F)c2cn1)c1ccccc1 219749377 FJRIMIPGJAWRKR-YGRLFVJLSA-N 418.404 2.196 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21 238739694 UQNUAHKGWOULCC-UBMCHGNNSA-N 420.458 2.305 0 1 HEAF COC(=O)[C@H]1C[C@@]2(CCN1C(=O)c1ccccc1)NCCc1c2c(C(C)C)nn1C 962922027 QAJFZJUMRALTNL-WZONZLPQSA-N 410.518 2.362 0 1 HEAF Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1 1857571973 JQZUSJYRIXIMFS-UHFFFAOYSA-N 419.367 2.203 0 1 HEAF CC1=C[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)CC[C@@H](O)C(=O)CC1 1857638196 WXSOPQHIBDVTDR-GRRRUKCYSA-N 417.546 2.338 0 1 HEAF Cc1ccc2c(=O)n([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nnc2c1 1911571285 FDHSJBPJUIPADI-ZUOKHONESA-N 412.400 2.119 0 1 HEAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)C3CC3)C=C2C)CC1 2356311263 ZXSSXJWOLXSVJG-PCCBWWKXSA-N 403.567 2.448 0 1 HEAF CCOC(=O)[C@@H](Cc1c(O)cc(C)c2c(O)c3c(cc12)[C@@H](O)CCC3=O)C(=O)OC 2356323187 JWHVHOHFMSBJIG-GJZGRUSLSA-N 416.426 2.464 0 1 HEAF O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1SC1CCCC1 2356832147 HZHCTVABEJRMTI-NCOADZHNSA-N 423.539 2.474 0 1 HEAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C(=O)C=C[C@]([C@@H](C)OC(C)=O)(C1)[C@@H]23 14620295 BLUVUAACMPMLAE-CJENHJMQSA-N 408.454 2.289 0 1 HEAF biogenic O=C1C[C@@H](c2ccccc2)NCCCCN2C[C@@H](CN1)[C@H]([C@@H](O)c1ccccc1)C2=O 14918924 SHBCCFGHZDXOET-JSRBNTPPSA-N 421.541 2.426 0 1 HEAF COc1cccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c1 21040031 KDTPVBKHBVGYFA-UHFFFAOYSA-N 417.517 2.160 0 1 HEAF C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCF 82149117 SRLUTQDJEAIIIC-YJBOKZPZSA-N 402.422 2.499 0 1 HEAF COc1ccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)cc1O 115731575 UMQCSOAKJLQIMS-UHFFFAOYSA-N 411.418 2.219 0 1 HEAF C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21 169706817 NDAXECODAQNVCY-DZGCQCFKSA-N 405.462 2.242 0 1 HEAF O=C(Cc1cncnc1)N1CCC([C@H](O)C[C@H]2c3ccccc3-c3cncn32)CC1 207696941 DUECNPBMYIFWGD-RBBKRZOGSA-N 403.486 2.475 0 1 HEAF Nc1ncc(-c2ccc(-c3ccccc3C(=O)N3CCO[C@H](CO)C3)cc2F)cn1 224763862 ZSIJHHRBPZOQNG-INIZCTEOSA-N 408.433 2.365 0 1 HEAF Nc1nc(O)c2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2n1 587167018 DXMFQQVCGIYROU-UHFFFAOYSA-N 406.424 2.309 0 1 HEAF CCOC(=O)[C@@H]1CCNC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344491 CRIXLPCHOFORPR-SGXKBVARSA-N 413.401 2.328 0 1 HEAF CN=c1nc2c(c[nH]1)c(-c1ccc(N3CCN(C)CC3)nc1)nn2CC1CCCC1 1857755169 UGPDJIJFANODJH-UHFFFAOYSA-N 406.538 2.294 0 1 HEAF C[C@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)CCc3ccccc3)CCN21 2356303198 NASUWTOZLYAVTL-UKILVPOCSA-N 407.558 2.399 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 61904042 JBXVGQGJBOCZHR-MRXNPFEDSA-N 406.426 2.414 0 3 HEAF COc1ccc(C(=O)N2CCn3c(nnc3C(=O)NC(C)C)C2)cc1C(F)(F)F 205230548 GBIGUBVZPLAHRW-UHFFFAOYSA-N 411.384 2.100 0 3 HEAF CCCCOc1nc(N)c2nc(O)n(Cc3cc(CC(=O)OC)ccc3OC)c2n1 13984044 BZVBXGORDGUUAR-UHFFFAOYSA-N 415.450 2.065 0 1 HEAF O=C(CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[nH]n12)NC[C@H]1CCCO1 21911296 HSKMZDITNIKMBM-CYBMUJFWSA-N 419.894 2.125 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@H](C)C4 28466481 DOPFXAMOXLZXQO-BGJPBQGDSA-N 404.422 2.403 0 1 HEAF O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95893730 SXETYTGBELCTJA-PWRODBHTSA-N 400.438 2.106 0 1 HEAF CC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 101584987 GQBVRCDDSNTLFU-BHWCJUJGSA-N 416.522 2.134 0 1 HEAF O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 169344243 SMDJDVZBEQUNBK-WIYYLYMNSA-N 424.478 2.047 0 1 HEAF CCOC(=O)O[C@@H]1C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C[C@H]1OC(=O)OCC 169344556 UNMJGBBNAXNDJT-ZDRBWGSPSA-N 424.494 2.175 0 1 HEAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)N1CCCCC1 169361365 PLIXCWFJAQYYCJ-VAMGGRTRSA-N 419.547 2.088 0 1 HEAF C[C@@]1(Nc2[nH]c(N3CCOCC3)nc(=O)c2-c2ccc3ccccc3n2)CCCNC1 205743357 IHGGEUUWIHNBAT-HSZRJFAPSA-N 420.517 2.376 0 1 HEAF COC[C@@H]1CO[C@H]([C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)O1 253635537 MUUNWNYWGBPUSL-HDAAZOAOSA-N 418.490 2.167 0 1 HEAF CS(=O)(=O)c1ccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2c1 587193536 LCONDNQCXUOZPY-UHFFFAOYSA-N 401.488 2.486 0 1 HEAF COc1cc(Cl)c(C)cc1NC(=O)CNC(=O)Cn1cnc2ccccc2c1=O 2941646 JMCMUUFGMXGJDZ-UHFFFAOYSA-N 414.849 2.122 0 3 HEAF Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)n2N)c(S)cc1Cl 1655881 GOMLEAUEMYNODG-UHFFFAOYSA-N 402.910 2.223 0 1 HEAF NCCCC[C@H](O[P@](=O)(O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 26265860 FYHSPUWZHBFRDR-IRXDYDNUSA-N 412.423 2.004 0 1 HEAF COc1nc(N)nc2c1N(CC(C)C)C(=O)CN2Cc1ncc(C)c(OC)c1C 43065335 HFBQYJLAFNYAPQ-UHFFFAOYSA-N 400.483 2.097 0 1 HEAF Cc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)Cc2nnc(S)s2)cc1 43066793 TWNLYLPYUWJYHY-UHFFFAOYSA-N 415.543 2.270 0 1 HEAF Cc1nc(-c2ccccc2)oc1C(=O)N[C@H](C)CN1CCN(c2ncccn2)CC1 45357302 DANINDGGUCIDLY-MRXNPFEDSA-N 406.490 2.381 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4cccc(OC)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)OC 95866856 OMZBLJNQOGQFJJ-MJUUVYJYSA-N 412.486 2.071 0 1 HEAF COC(=O)CC[C@@]12C3=CCC[C@@H]3CCC(=O)[C@]1(CO)CC[C@@H]1[C@H](C)CN(C=O)[C@@H]12 136917119 JTASKWMDKKUCBF-CXAQMOOISA-N 403.519 2.491 0 1 HEAF COc1ccccc1CNc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205035573 MBTAGHZZRILDCV-NVNXTCNLSA-N 419.445 2.105 0 1 HEAF CC1=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23C(=O)C[C@@H](O)[C@H](O)CCC1 2356463210 SFPMHQAHHHIYFM-HLIQSDDSSA-N 419.562 2.272 0 1 HEAF COc1ccc(CN2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)c(F)c1 12580595 OTACAGYLDFINAN-UHFFFAOYSA-N 419.541 2.370 0 3 HEAF CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]1C 7998202 XWDGESRPPPWIAD-JLDPWMIQSA-N 403.475 2.047 0 1 HEAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)[C@H]2CCCO2)O3)cc1 12039689 GDUFQHPPWLBCHA-FXAWDEMLSA-N 401.484 2.356 0 1 HEAF COc1ccc([C@@H]2[C@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 26162709 URXLBKJEOVKBRG-QUCCMNQESA-N 416.430 2.323 0 1 HEAF COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ncc[nH]2)cc1 26380063 ZTTCXLSVJFFFJA-IBGZPJMESA-N 413.522 2.126 0 1 HEAF CC(=O)N1CCC(C(=O)N2CCCN(C(=O)Nc3cc(C(C)(C)C)on3)CC2)CC1 71296857 TYOBHBOPNUWFPN-UHFFFAOYSA-N 419.526 2.297 0 1 HEAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2)n1 72124422 JNAHXDJEKAMVMC-UHFFFAOYSA-N 402.462 2.217 0 1 HEAF COC(=O)Cn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205221 MULDJRGKJURQJM-INIZCTEOSA-N 414.506 2.068 0 1 HEAF CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3ccncc3)c2=O)N1 82206765 XDCLOJZCKJJNOA-KRWDZBQOSA-N 405.458 2.156 0 1 HEAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95797602 XHCHUQOIHADEEW-SGIRGMQISA-N 417.509 2.389 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NCCO)[C@H]2C)OCO4)cc(OC)c1O 105524174 PLYMCEKNTUNNOM-BJUBFADDSA-N 403.431 2.207 0 1 HEAF CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)nc1CC2 144928299 OZLWXEHBSMJCEG-GIPWTMENSA-N 412.519 2.478 0 1 HEAF O=c1ccc2cc(-c3nc4cc(S(=O)(=O)N5CCOCC5)ccc4[nH]3)ccc2o1 586918231 MAFLTNARQXZHCD-UHFFFAOYSA-N 411.439 2.357 0 1 HEAF N[C@@H](CCOc1ccc(O)n1-c1cc2cnccc2c(Br)n1)C(=O)O 587942332 VXMZQTFSUDYQAZ-NSHDSACASA-N 407.224 2.069 0 1 HEAF CN[C@@H]1c2ccccc2C(=O)c2cc3c(cc21)OCCOCCOCCOCCO3 5855503 URNRSYOFIREMLY-JOCHJYFZSA-N 413.470 2.361 0 1 HEAF CC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)C1 6867004 WBCKWYURXZGXHK-VYDXJSESSA-N 421.563 2.300 0 1 HEAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)c2ccc(F)cc2)c1=O 25217826 MWGZUWAQJBREJC-ZBFHGGJFSA-N 413.449 2.222 0 1 HEAF biogenic CCn1cc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)cn1 73220463 WDDLXDTWOAENKE-UHFFFAOYSA-N 423.433 2.491 0 1 HEAF CCC(CC)CNc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@H](c1ccccc1)CN2 82209762 YFFYCOCHKSVDAQ-INIZCTEOSA-N 400.479 2.046 0 1 HEAF CC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95716771 CSKOEJMFXBICBP-STXHMFSFSA-N 401.507 2.347 0 1 HEAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1 95900723 ZQPIRYHZQRYESG-ICSUOEFDSA-N 417.506 2.223 0 1 HEAF O=C1C2C(=O)N(c3ccccc3)C(=S)N3CCN(C(=S)N1c1ccccc1)C23 100790539 GJTFMDQOEIZCAG-UHFFFAOYSA-N 408.508 2.210 0 1 HEAF CC/N=c1\c(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(O)oc2ccccc12 103667697 ZHAKNFHJFHNOMY-SILNSSARSA-N 415.427 2.305 0 1 HEAF C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118924456 UJYLRDMHTJWIQW-NITPNRFESA-N 424.578 2.420 0 1 HEAF CC[C@@H](O)C[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169334544 WXCVDEUJZBRYIT-NPPKZEMSSA-N 403.475 2.060 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c2ccsc2)[C@]2(C)CC[C@@H]1C2 195216346 AONRMRDRZVPDPA-VJIIVKRPSA-N 408.520 2.465 0 1 HEAF Cc1ncc([C@@H](CNC(=O)[C@@H]2COc3ncccc32)N2CCC(F)(F)CC2)cn1 213079033 ULYIZSYCELSWPE-IAGOWNOFSA-N 403.433 2.245 0 1 HEAF CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(N)=O)c2ncccc23)CC1 299835426 DZFBYVSNFOUWIN-UHFFFAOYSA-N 401.511 2.182 0 1 HEAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C(=O)OC)ncc2[nH]1 586964941 GRQLHEYAPIYZCE-UHFFFAOYSA-N 412.479 2.201 0 1 HEAF CN(C)S(=O)(=O)c1cccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c12 587035258 QRCWAOFWQOTZQQ-UHFFFAOYSA-N 404.517 2.293 0 1 HEAF Oc1nc(O)c(I)c(-c2nc3c(F)cnc(Cl)c3[nH]2)n1 587183145 WATYVWDAGCPDLP-UHFFFAOYSA-N 407.530 2.223 0 1 HEAF Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1[C@@H]1NCCc2ccc(F)c(C)c21 962298496 MIILRWCHPUJYCJ-OAQYLSRUSA-N 400.498 2.068 0 1 HEAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12[C@H]1C=C[C@H]2C[C@@H]1C(=O)O 963140238 JHPWTTJZVRLSJI-WDKANDMNSA-N 406.460 2.492 0 1 HEAF COc1ccc2c(c1)CCc1c(C(=O)N[C@@H](Cn3ccnc3)C(=O)OC(C)C)noc1-2 1857758548 ZLINQQZQOJXDID-SFHVURJKSA-N 424.457 2.396 0 1 HEAF CC(C)(C)c1nccc(C[C@@H]2[C@H](NCc3ccc4c(c3)OCO4)C[C@H](O)[C@H]2CO)n1 2356418588 OKSDWBXRKAOEBB-OKYOBFRVSA-N 413.518 2.193 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c(C)c(C(C)C)c1C(=O)SC 2356625169 CQPBGBNJEZUZBV-FDWVFIFESA-N 414.520 2.145 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]21 2356756000 LCVDISRHEKGNOL-DMNIQJBYSA-N 406.475 2.465 0 1 HEAF CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 5010459 VSWRJVJRLNZOLO-UHFFFAOYSA-N 417.487 2.277 0 3 HEAF CCOCCc1c(O)nc(SCC(=O)Nc2nc3ccccc3s2)[nH]c1=O 5129488 CPWACKALXIYXKZ-UHFFFAOYSA-N 406.489 2.395 0 1 HEAF COc1ccccc1OCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C 7097079 CLECNTTVYGBPFP-UHFFFAOYSA-N 417.418 2.021 0 1 HEAF biogenic CCNC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 28766584 VZZZYESOQUATCO-LBPRGKRZSA-N 407.417 2.128 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)[C@H](O)C[C@H](O)C[C@@H]1C[C@H]3O 40164247 UYVVLXVBEQAATF-GIEKYJJZSA-N 424.578 2.420 0 1 HEAF in-man CCCC[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6\OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1[C@H](O)CN42 238763770 JCWCJMDFKZQWQK-HBCYGGRGSA-N 403.475 2.060 0 1 HEAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299884623 UEAOWNBPPMBFEG-NLWGTHIKSA-N 410.474 2.222 0 1 HEAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587206609 NVEFNJHZBLPQAK-HNNXBMFYSA-N 419.415 2.252 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(N)(=O)=O)(C(F)(F)F)N1 587706989 RVLOQXRBVPCJMJ-KGFZYKRKSA-N 405.211 2.169 0 1 HEAF CC(C)CN1C(=O)NC(=O)[C@H]2[C@H]1N[C@H](C(C)C)C[C@H]2C(=O)N[C@H](C)c1ccccn1 618014997 LFWYEDOWSMIJSE-FDMITFGQSA-N 415.538 2.043 0 1 HEAF Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC(F)F 653673701 HMQRRSCMHZQDPF-CCAROEGRSA-N 416.432 2.298 0 1 HEAF O=C(Nc1ccc(CN2CCNCC2)cc1)c1n[nH]cc1Nc1ncnc2[nH]ccc12 1772628685 NYFSAYXCSAIWGI-UHFFFAOYSA-N 417.477 2.082 0 1 HEAF C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1 2356289170 QWCQLCLDSWKAIG-SJBKTWHCSA-N 414.527 2.468 0 1 HEAF COc1ccc(CN[C@@H]2C[C@H](O)[C@H](CO)[C@H]2Cc2ccnc(-c3cccnc3)n2)cc1 2356304988 JKFJTWWPPWVLKA-ODAXIHTASA-N 420.513 2.237 0 1 HEAF COc1cc(O)cc([C@@H]2OC[C@]3(O)[C@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)c1 2356456176 TZNWKWRRIVDBOS-PSOYPTMXSA-N 404.415 2.314 0 1 HEAF Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C)s3)CC2)cc1 17208760 BSEPNJKJRBUMAT-UHFFFAOYSA-N 417.535 2.097 0 3 HEAF O=C(NCc1ccccc1Cl)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61898221 BOWGECRLDANWSJ-RCCFBDPRSA-N 401.850 2.330 0 3 HEAF O=C(O)c1ccc(Nc2nc3nonc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1O 3146371 BCASGEPUBYQONA-UHFFFAOYSA-N 424.329 2.308 0 1 HEAF CN(Cc1nc2ccccc2o1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 26935863 QXVSLFLEZIBLOO-KRWDZBQOSA-N 422.441 2.327 0 1 HEAF CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C/[C@@H](OC)[C@H](C)COC(=O)CCC[C@H]1C 34149160 WWJKBPPDFFOWAN-JHNTYMAJSA-N 413.511 2.010 0 1 HEAF CC(C)(F)C(=O)N1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1 72318544 HQQONCVLYGCKBV-XTQGRXLLSA-N 415.431 2.171 0 1 HEAF COc1ccccc1Nc1nc(NC(C)C)nc(N2CCN(CCN(C)C)CC2)n1 73222717 OKDMGBHUQOCEED-UHFFFAOYSA-N 414.558 2.128 0 1 HEAF NCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086034 TXQOSTHCWWMPKN-INIZCTEOSA-N 415.471 2.220 0 1 HEAF COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(N)=O)CC3)nc12 113276526 RMUKYTGPHMFJTJ-UHFFFAOYSA-N 420.256 2.382 0 1 HEAF COc1cc(OS(=O)(=O)c2ccc(N3CCN(C)C3=O)cc2)cc(OC)c1OC 118392634 NGUHVVWNGXBFJR-UHFFFAOYSA-N 422.459 2.352 0 1 HEAF CC(C)Nc1nc(-c2ccc([C@@H](C)NS(C)(=O)=O)cc2)cc2ncn(C)c(=O)c12 143461900 ZCYDPWSJIMWBEA-CYBMUJFWSA-N 415.519 2.426 0 1 HEAF NC(=O)c1ccc(N2CC[C@@H](CNC(=O)c3ccc(F)c(F)c3)C2)c2cncnc12 144672131 GPHJWJNDSJUYFY-LBPRGKRZSA-N 411.412 2.263 0 1 HEAF C[C@@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 169370874 FCUKEHVAKLVDOY-FHBCLOHASA-N 423.557 2.435 0 1 HEAF COc1ccc2c(c1)c([C@@H]1N[C@H](C(=O)O)Cc3ccc(O)c(C)c31)cn2CC(=O)O 963509556 OFKSAWONNQDRHC-KKSFZXQISA-N 410.426 2.437 0 1 HEAF C[C@]1(c2ccc(F)cc2)N=C(c2nccs2)NC(CN2CCOCC2)=C1C(=O)O 1857580574 KVUKEXLKJJBZDL-HXUWFJFHSA-N 416.478 2.218 0 1 HEAF O=S(=O)(NCCO)c1cccc(N=c2ccc3nccc(-c4ccncc4)c3[nH]2)c1 1857751774 XRSSAGGYTUMNKV-UHFFFAOYSA-N 421.482 2.128 0 1 HEAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2cccc(F)c2)[C@@H](O)[C@@H]1F 1857759760 OQKIUKIVYMGUDW-DDFXLWFNSA-N 411.796 2.014 0 1 HEAF Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3ccccc3n(C)c2c1=O 4056955 WQUKLLPKWLENJO-UHFFFAOYSA-N 418.453 2.221 0 3 HEAF O=C(c1cc2ncccn2n1)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 15079649 CSXWNINENJZWIV-IBGZPJMESA-N 408.481 2.295 0 3 HEAF COc1ccc(S(=O)(=O)N2CCC(NC(=O)N[C@@H](C)c3ccncc3)CC2)cc1 6746799 WOXIBLSWNZPMLW-HNNXBMFYSA-N 418.519 2.304 0 1 HEAF CC(=O)SCCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(O)c1 28827164 KAZDZCIFFONHMQ-MRXNPFEDSA-N 410.517 2.025 0 1 HEAF Cn1c(=O)c2c(nc(SCCc3cccc(Br)c3)n2C)n(C)c1=O 95559496 QZIZIBVWLHMJMX-UHFFFAOYSA-N 409.309 2.068 0 1 HEAF CCN(c1ccc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1)S(C)(=O)=O 95573265 JERGFDJLTLLRSO-UHFFFAOYSA-N 411.501 2.385 0 1 HEAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)cc1 95794966 WAHANFXMDDRLLD-QNWVGRARSA-N 406.482 2.270 0 1 HEAF CCCSC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O 101145414 UXEKPQOQDUSCTH-AKFWKBCCSA-N 419.551 2.189 0 1 HEAF CCS(=O)(=O)Nc1ccc(O[C@H]2CCOC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146675899 JRTGEOPRWAWWFO-AWEZNQCLSA-N 417.487 2.463 0 1 HEAF CN1CCN(c2ccc3nc(-c4nccnc4I)[nH]c3c2)CC1 587186735 QVPJBZYFIONHIN-UHFFFAOYSA-N 420.258 2.376 0 1 HEAF C[C@]12C[C@@H](c3ccccc3)C[C@](CO)(CC[C@@H](n3cc(C(=O)O)ccc3=O)[C@@H]1O)O2 618017762 ZCKARSGRLZFJGI-IYVPXIFYSA-N 413.470 2.326 0 1 HEAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COc2ccccc2Cl)[C@@H](O)[C@@H]1F 1857758588 LUQVLJZATYMVCG-KVQFHVITSA-N 414.224 2.391 0 1 HEAF CCNC[C@](O)(CC[C@H](CO)CCCCCC[C@@H]1CC[C@@H](O)[C@H](C)N1)CC(=O)O 2356293629 OQUVQAXDPRPZHE-RHFRXIPYSA-N 416.603 2.032 0 1 HEAF COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O 12480188 PIBIXNCWAPICSQ-DOTOQJQBSA-N 411.458 2.442 0 3 HEAF O=C1C[C@@H](c2ccccc2)NCCCCN2C[C@@H](CN1)[C@@H]([C@H](O)c1ccccc1)C2=O 5662666 SHBCCFGHZDXOET-AWAHEQQVSA-N 421.541 2.426 0 1 HEAF CCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC 13738429 VZPAOLJPGFQEEK-MSOLQXFVSA-N 419.522 2.318 0 1 HEAF O=C(N1CCc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2C1)C(F)(F)F 45245976 UNIZPZIDCUPVNU-UHFFFAOYSA-N 420.800 2.378 0 1 HEAF CCCC(=O)c1c(O)c(C)c(O)c(C[C@H]2C(=O)[C@@H](C(C)=O)C(=O)C(C)(C)C2=O)c1O 53684271 RCOCGNVIADBIBD-GXTWGEPZSA-N 418.442 2.206 0 1 HEAF biogenic CN1C[C@](C)(CO)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21 95565932 XBNAKIHXMVQEDI-HXUWFJFHSA-N 406.385 2.162 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCC3)C23CN(S(=O)(=O)CC)C3)cc1 95797582 LIRRQVBDEWLTGB-NQWKQXNDSA-N 418.559 2.211 0 1 HEAF C[C@@H](CC(=O)O)N1Cc2ccc(NC(=O)c3cccc(N4CCNCC4)c3)cc2C1=O 96911145 QEKPMKQPIREDJE-HNNXBMFYSA-N 422.485 2.168 0 1 HEAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2OC[C@@H]2CCOC2)c2cc[nH]c2c1=O 146339268 NKOOGHIRLJDNDB-CYBMUJFWSA-N 402.472 2.352 0 1 HEAF CC(=O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205037724 KRPPLDPFKPEEGQ-IUXPMGMMSA-N 402.414 2.354 0 1 HEAF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCNCC1 211229588 OLLOQKUBMVIXCP-ATVHPVEESA-N 411.481 2.497 0 1 HEAF COc1c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(O)cc(OC)c2c1=O 238775616 TZOCNNYAQORZLV-UHFFFAOYSA-N 410.356 2.070 0 1 HEAF O=C1Cc2c3c(n(-c4cc(Br)cnc4Br)c2O1)OC(=O)C3 587940137 MVAMZFAODNCTOG-UHFFFAOYSA-N 414.009 2.320 0 1 HEAF COC(=O)[C@H](C)n1c(=O)c2c(nc3n(-c4ccccc4C(C)C)c(C)cn23)n(C)c1=O 621431313 AIWDJFHVPSKIDP-AWEZNQCLSA-N 423.473 2.304 0 1 HEAF CCOC(=O)[C@](C)(OC(C)=O)[C@]1(C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962765835 NQUXZHNBIDJDSY-OLMNPRSZSA-N 401.381 2.432 0 1 HEAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](N(Cc2ccccn2)Cc2ccccn2)[C@H]1O 2356286857 AMWPEDJIXGXTKY-JAXLGGSGSA-N 412.534 2.160 0 1 HEAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 2356288675 JDFVUZSMALRAKW-QTEQDKRBSA-N 415.534 2.312 0 1 HEAF CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@H]2CN(Cc3ccccn3)CCN21 2356302784 ASMLYNFXPMVGSY-LJQANCHMSA-N 400.548 2.051 0 1 HEAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@H]3CCCO3)c21 4078095 YLKCMXRHLZHIQP-CYBMUJFWSA-N 417.325 2.206 0 3 HEAF COCCCN1C(=O)C(=O)[C@@H](C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccnc1 2840311 JOSRIOPFXPBMHA-XMCHAPAWSA-N 408.454 2.393 0 1 HEAF Cc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 8592170 QMJBGJSTONJKGY-UHFFFAOYSA-N 423.860 2.486 0 1 HEAF Cc1c(OCc2nnnn2-c2ccccc2)ccc2c(=O)cc(N3CCOCC3)oc12 13832086 DWXRAOKZHBKRNI-UHFFFAOYSA-N 419.441 2.493 0 1 HEAF CC[C@@]1(O)CC[C@]2(CO1)[C@@H]1C[C@@H](O)C3=C4C(=C(C(=O)OC)C[C@@]42CN(C)C1)CC3 14955699 FLEXWSVNLALIPP-GWZCLLEUSA-N 403.519 2.158 0 1 HEAF NC(=O)C1CCN(CC[C@H]2CN(C(=O)C3CCCCC3)CC[C@H]2CC(=O)O)CC1 20463141 OQNZDNMJCYTCHW-OALUTQOASA-N 407.555 2.094 0 1 HEAF biogenic C[C@H]1CN(CCC(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 29126095 HIAGLGLULDCARJ-XWFZLUIHSA-N 405.539 2.080 0 1 HEAF COCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82224137 PAXPMWYZFYMLOB-HZPDHXFCSA-N 404.511 2.475 0 1 HEAF C[C@H](O)C1CCN(c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1 144597081 ALVCBRSDERYQSN-AWEZNQCLSA-N 406.490 2.190 0 1 HEAF COCn1cc([C@@H]2[C@@H](CO)OC(=O)[C@@]23CC(=O)Nc2cc(O)ccc23)c2ccccc21 205281566 JBXWPBFPRJEQLO-KJXAQDMKSA-N 422.437 2.232 0 1 HEAF CN(C)c1ncc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1 205368817 ZRQUTWPUKQWGTC-BJMVGYQFSA-N 409.471 2.422 0 1 HEAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)[C@@H]2CCCO2)CC1 222092406 YMPPHYUXCHJCLW-SFHVURJKSA-N 422.489 2.136 0 1 HEAF COC(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2n1 587024627 CZLODYGOTHJYJJ-UHFFFAOYSA-N 409.431 2.229 0 1 HEAF Cn1nc(-c2nc3cc(Cl)ncc3[nH]2)c(I)c1C(=O)O 587180541 ULGYAMOTUJOYRG-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587764182 OSEOOQVMHNUXRZ-YPMLDQLKSA-N 424.270 2.497 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NCc2ccccc2F)C[C@H]1O 2356289692 XZEXRNCHZFRMLV-BLKABHOGSA-N 408.477 2.368 0 1 HEAF CCCCCCC(=O)CCCCCCC=C[C@H](O)[C@H](O)[C@@H](O)[C@@](C)(N)C(=O)O 2356535808 KEACSJIKRANUJC-CTAFRAEOSA-N 401.544 2.307 0 1 HEAF C[C@@H]1C(=CC(=O)OCCN(C)C)CC[C@@H]2[C@@H]1C(=O)C[C@H]1[C@@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356574288 UKRGCJXIGJFLCC-XOIWBQEZSA-N 421.578 2.429 0 1 HEAF O=C(O[C@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O)N1CCN(C(=O)c2ccccc2)CC1 263590938 IAYKGFPDKYIQCM-WCIQWLHISA-N 411.502 2.371 0 3 HEAF Cc1ccc(Nc2ncnn3cc(C(=O)NCCCN4CCOCC4)c(C)c23)cc1O 28134121 DJRZJBCIRHYLER-UHFFFAOYSA-N 424.505 2.247 0 1 HEAF C[C@@H](Nc1nc(N)nc(-c2ccn(C[C@H](N)C(=O)O)n2)n1)c1ccc2ccccc2c1 40862834 PFGWQDKXJKCUMR-WBMJQRKESA-N 418.461 2.056 0 1 HEAF O=C(Nc1ccccc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1 95879314 HEQBMLMRKIJTFY-NEKRIBJYSA-N 416.481 2.046 0 1 HEAF O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95894537 QALVRHUHRKABFC-WMTXJRDZSA-N 420.509 2.358 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccn(C)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583977 XQXANCLGUTZFQG-XMSQKQJNSA-N 422.393 2.115 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2ccn(C)n2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587765380 SZJQXXKKMPDVPP-YPMLDQLKSA-N 424.270 2.497 0 1 HEAF O=C(NCc1ccccc1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1 2356298658 RLUAFRWYEWQXAV-XUVXKRRUSA-N 402.502 2.367 0 1 HEAF O=C(Nc1nccs1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1 2356739562 JUCXYDQCHCXUKP-ARFHVFGLSA-N 416.551 2.235 0 1 HEAF Cc1oncc1S(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN(C)Cc1ccccc1 2356819292 FAYUYRBVUPQFRF-VAMGGRTRSA-N 418.563 2.104 0 1 HEAF COc1cc2c(cc1OC)[C@@H](c1ccc(N)cc1)N(C(=O)CN1CCOCC1)CC2 35034060 CGPQZTXHFQPISW-HSZRJFAPSA-N 411.502 2.092 0 1 HEAF CCOC(=O)c1c(C)nn2c(=O)n(-c3ccc(Cl)c(C(F)(F)F)c3)nnc12 35245091 IFNIKCHUJBMDAL-UHFFFAOYSA-N 401.732 2.433 0 1 HEAF CCOC(=O)CCc1nc2nc(N(C)[C@@H](C)[C@H](O)c3ccccc3)ccc2[nH]c1=O 82231305 MYODWVNQQRBIFM-XOBRGWDASA-N 410.474 2.372 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)NC[C@@H]1C 95688601 BCEADABJMKBPCA-QMTMVMCOSA-N 406.527 2.310 0 1 HEAF Cn1ccc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)n1 149189034 QXXCGFFXNAYIRR-UHFFFAOYSA-N 418.238 2.253 0 1 HEAF Cc1onc([C@@H]2CC[C@@H](F)CN2)c1COc1ccc(C(=O)NC(C)(C)CO)cn1 169685432 MIAIMIAKGNNYDJ-ZBFHGGJFSA-N 406.458 2.220 0 1 HEAF CC1=C(C)[C@H]2[C@H](CC(C)C)NC(=O)[C@]23C(=O)C[C@@H](O)[C@H](O)CCC/C(C)=C/[C@H]3[C@@H]1O 200459391 SFPMHQAHHHIYFM-FUWLHVJZSA-N 419.562 2.272 0 1 HEAF COc1cnc(C(=O)Nc2ccc(C)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226072191 JBMAHVOQYLZIAZ-BBEJJTJUSA-N 403.389 2.240 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@H](O)[C@@H]2[C@]2(C)C[C@@H](O)[C@@]12O 257500977 OEBGQVIRXPDBGY-AREWNJHFSA-N 418.486 2.028 0 1 HEAF endogenous,in-man CCOC(=O)C(C(=O)OCC)[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962984934 ADLXSCJLNYQVBW-ZMZPIMSZSA-N 419.808 2.175 0 1 HEAF COC(=O)COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OC 963227280 GJNMTVFHLPQCPO-XMSQKQJNSA-N 422.437 2.484 0 1 HEAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(-c4ccccc4)cn3)[C@@H]2O)c1 2356704074 GWQGCWRNPRSUOD-ZQGJOIPISA-N 407.470 2.374 0 1 HEAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NCCN2CCOCC2)cc1 769352 OQXDJCNLMWZFFE-JTHBVZDNSA-N 422.529 2.293 0 1 HEAF Cc1nn(CC(=O)NC[C@@H]2CC(Cc3cccc(F)c3)=NO2)c(=O)c2ccccc12 11998648 OQVBIQGTKWSOQS-SFHVURJKSA-N 408.433 2.348 0 1 HEAF CNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C(\C)[N+](=O)[O-])cc2OC)cc1 13823394 DOKRANQLTWADFN-ZRDIBKRKSA-N 406.416 2.460 0 1 HEAF CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C/[C@H](C)[C@@H](OC)COC(=O)CCC[C@H]1C 33943504 LZPZWVDNMCFDAK-PFACFXAGSA-N 413.511 2.010 0 1 HEAF CNC(=S)N1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1 40429512 UTNJWWJADCYZAB-UHFFFAOYSA-N 421.544 2.450 0 1 HEAF COC1CCC2(CC1)Oc1ccc(OCC(F)(F)F)cc1[C@]21N=C(N)N(C)C1=O 140682402 UJULVWISQZDCCY-IKOOLLIZSA-N 413.396 2.330 0 1 HEAF N#Cc1ccccc1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205024262 IVGWWLWWBPXSQN-CHHVJCJISA-N 400.402 2.099 0 1 HEAF CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21Cc2cnncc2C1 205940346 WZOJNUIGFJBGMK-RUZDIDTESA-N 420.476 2.339 0 1 HEAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(Br)cnc(Cl)c2[nH]1 587205184 ZEWNTZQAFKINSW-MRVPVSSYSA-N 402.680 2.453 0 1 HEAF O=C(Nc1ccc(F)cc1)N1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1COCCN12 2356288529 GDQPYFGFUCYHGL-FQEVSTJZSA-N 424.476 2.269 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCc2ccccn2)C[C@H]1O 2356468551 HVOVGQXLTOCJBX-MYDTUXCISA-N 420.513 2.141 0 1 HEAF COC(=O)CC1(CC(=O)N[C@@H]2CO[C@@H]3[C@H](OCc4ccccc4)CO[C@@H]32)CCCC1 2356808884 ALAXWDXCUJDSHN-MCEIDBOGSA-N 417.502 2.368 0 1 HEAF CS(=O)(=O)Nc1ccc2c(c1)O[C@H](CNCCCOc1cccc(N)c1)CC2 13775938 LJCATBRSEIHKGF-IBGZPJMESA-N 405.520 2.393 0 1 HEAF CCCCCC[C@H](NC(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)NCC(=O)OC 26749203 CHDDVFNAHFFFFU-RTGRKSDTSA-N 404.463 2.142 0 1 HEAF CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C 34148732 XWDGESRPPPWIAD-XFGARCKFSA-N 403.475 2.047 0 1 HEAF Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1 36126810 FJQPCZJPOCTEEK-KRWDZBQOSA-N 423.521 2.422 0 1 HEAF CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3cc(O)cc(O)c3)cs2)CC1 82193734 DEIRDNOULVSSMN-UHFFFAOYSA-N 420.491 2.370 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@H](C)[C@H](OC)CN(C)C2=O 95688422 AQVJCVRFMZPTMV-QMTMVMCOSA-N 406.527 2.312 0 1 HEAF CN1C(=O)N/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(C#N)cc4)nc23)C1=O 117819776 FYVUMRWLVSWAKZ-PXNMLYILSA-N 414.429 2.441 0 1 HEAF CCc1nc(C)cn2nc(-c3cc(=O)n4cc(N5CC[C@@H](N(C)C)C5)ccc4n3)cc12 148488213 LUFJQQZHGNRHFT-MRXNPFEDSA-N 417.517 2.415 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12 253992327 WXCVDEUJZBRYIT-AZQFOVJQSA-N 403.475 2.060 0 1 HEAF CO[C@@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 261178342 VKZZRIHGEAOOMI-BRWVUGGUSA-N 421.567 2.394 0 1 HEAF CCOC(=O)c1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1 587226499 AVSSQSHQBAZLAQ-UHFFFAOYSA-N 410.430 2.282 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(CC(=O)O)C=C2[N+](=O)[O-])N1 587753964 XIELKDMCLSKWAR-ABKXIKBNSA-N 412.215 2.350 0 1 HEAF Cn1cc2c(n1)[C@]1(CC3(CCNCC3)O2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962768841 RQPPYWFNSRYILD-FOIQADDNSA-N 420.435 2.214 0 1 HEAF NS(=O)(=O)c1cccc(-c2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)o2)c1 962904938 OGQOAIUGSQYHEE-LPHOPBHVSA-N 416.430 2.421 0 1 HEAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2c3nn(C)cc3CCN2C)c1 963953867 DSEXHAYBIOQODS-HXUWFJFHSA-N 408.458 2.361 0 1 HEAF COCn1cc([C@@H]2[C@H](CO)OC(=O)C[C@@]23C(=O)Nc2cc(O)ccc23)c2ccccc21 2356468830 RXGJEXKUYIMHQP-WPYKKVEZSA-N 422.437 2.232 0 1 HEAF CN1[C@H]2CCN(C3CCCCC3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccs1 2356828057 IRVRTIXHEKKTLL-LMNJBCLMSA-N 418.607 2.350 0 1 HEAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@H]2[C@H]1CCN2CC(C)(C)C 2356844476 NVLDSPMLNOJMPS-SYYKKAFVSA-N 412.578 2.275 0 1 HEAF Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncnc(N3CCOCC3)c12 8680282 YEOIGVFZVMFADH-UHFFFAOYSA-N 424.530 2.194 0 3 HEAF C/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)/C(C)=C/C)c3)=NO2)C[C@H]1C(N)=O 13478834 CVBNEWUSYRDLDT-AIEVKCCJSA-N 410.474 2.117 0 3 HEAF Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(Cl)c1 15936476 BPDUYBDIWWEMCF-UHFFFAOYSA-N 409.851 2.390 0 3 HEAF COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N 8595317 IJLJSYJABPHNMM-UHFFFAOYSA-N 420.882 2.153 0 1 HEAF aggregator CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ncc[nH]2)N2C1=N[C@@H]1CCC[C@@H]12 12360825 AVZGVMQOUWKHNB-CVEARBPZSA-N 401.474 2.428 0 1 HEAF C[C@]12CC(=O)[C@H]3[C@@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@@H]1CC[C@@]21OCO[C@]12COCO2 13781913 CRFLMPYREFTPKJ-RUDKCDEPSA-N 422.474 2.286 0 1 HEAF COc1ccnc(CN2CC(=O)N(CC(C)C)c3c(Cl)nc(N)nc32)c1OC 43059873 QJMRAGWVHNQWBM-UHFFFAOYSA-N 406.874 2.134 0 1 HEAF CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCSCC2)cc1 43527252 AXQQAEZASFLQCZ-SVFBPWRDSA-N 402.608 2.242 0 1 HEAF biogenic N#CN1CC[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1 66099239 MPJZWOZVGUFRSZ-SECBINFHSA-N 409.103 2.045 0 1 HEAF COc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O 66156827 QXNTWXQFMCUIBK-BIENJYKASA-N 406.504 2.092 0 1 HEAF O=C(NCC[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)Nc1ccc(F)cc1 95665307 IMKMQXCDOBAVEO-CEXWTWQISA-N 416.453 2.071 0 1 HEAF CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95853379 XRGBJGDCXQTJDT-KYFSNAEOSA-N 407.555 2.284 0 1 HEAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CC1CC1 95879105 HMANOWQYSAXOIT-LGKPFJOYSA-N 423.557 2.458 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]32)n1 145701397 SJCRTLFZMYFXRM-MAUKXSAKSA-N 407.453 2.164 0 1 HEAF O=S(=O)(C[C@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@@](Br)([C@H]32)C41OCCO1)c1ccccc1 169309862 LPJIMKSTCPWMPF-DCSNAHRYSA-N 409.301 2.089 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CC[C@@H](N3CCCCC3)C2)nc1 1772570644 ZGWGLZORBLMLBI-QGZVFWFLSA-N 418.567 2.297 0 1 HEAF C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@H]1O 2356720633 FOIFARVSUNWJFP-GWJOHBIASA-N 414.612 2.376 0 1 HEAF COc1ccc([C@H]2c3cc4c(cc3O[C@]3(OC)COC(=O)[C@H]23)OCO4)c(OC)c1 5941927 DCTYZTVYCGVAFU-IRFCIJBXSA-N 400.383 2.473 0 1 HEAF COc1ccc(CNCCc2c(C)n[nH]c2C)c(OC[C@H](O)CN2CCCC2)c1 11813729 MMKXNTBEQIUSEX-LJQANCHMSA-N 402.539 2.203 0 1 HEAF CN1CCC(N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCC4CC4)cc3)C2)CC1 15672180 LXWIUHAVRBCSPI-FGZHOGPDSA-N 401.551 2.125 0 1 HEAF biogenic O=C(NC[C@@H]1CCCO1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12 20104050 ICBWBJFJZDWPIC-KRWDZBQOSA-N 418.501 2.260 0 1 HEAF Cc1ccc2c(c1)CO[P@@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 25987392 XCQZHNHBKUHUEJ-GZYQQGLQSA-N 406.331 2.341 0 1 HEAF Nc1nnc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(Cl)cc3)C2)o1 73138366 HCAWEMAKJDFZKR-OAHLLOKOSA-N 418.866 2.308 0 1 HEAF CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N[C@@H]1CCCCNC1=O 82069943 CTUZBMXIXVNOGU-NVXWUHKLSA-N 414.531 2.349 0 1 HEAF CC[C@@H](O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147534074 FYSQMYZWYIPETJ-WSTZPKSXSA-N 417.550 2.373 0 1 HEAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1F 205038132 MCNLPDKUXNUBNL-IIBSKXHVSA-N 422.424 2.191 0 1 HEAF Cc1cc(NC(=O)c2ccc(N[C@H](CO)Cc3ccc(Cl)cc3)nn2)n(C)n1 207331136 GXODOWMIXRAYDP-HNNXBMFYSA-N 400.870 2.440 0 1 HEAF CC(C)Oc1cc2c(-c3cc(N4CCN(CCCO)CC4)ncn3)n[nH]c2cc1F 225564545 MQUJNZFIYPSTOI-UHFFFAOYSA-N 414.485 2.451 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)/C(=C6/OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42 238787621 CKLSVRXBFWXLDE-XCRRFSKVSA-N 403.475 2.062 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962696686 GPCUNUQNVQRMPO-LRTDBIEQSA-N 415.486 2.319 0 1 HEAF C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1 1772584670 BJUKZWFZIWUDAU-ZETCQYMHSA-N 415.820 2.029 0 1 HEAF CN(CCN=c1ccn2ncc(-c3ccc(C(N)=O)cc3)c2[nH]1)C(=O)OC(C)(C)C 1857751210 IYFVRPRZNCXRFH-UHFFFAOYSA-N 410.478 2.196 0 1 HEAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccc(OC(F)(F)F)cc2)n1 2356289156 QSIWCJIRIGKOMB-MANSERQUSA-N 411.424 2.374 0 1 HEAF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CCC4=C2[C@@H]1CC4)[C@@]31CO[C@](O)(C(C)C)[C@@H](O)C1 2356595163 VEIIZFPLWINHAZ-STTLPERRSA-N 419.562 2.340 0 1 HEAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)C1 4045456 OZSAFCGCCAKFKL-CUWPLCDZSA-N 410.474 2.174 0 1 HEAF CC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCCN1CCOCC1 25434157 HYFIICXYONDPBY-SJORKVTESA-N 422.957 2.062 0 1 HEAF biogenic O=C(Cc1csc2ccc(Cl)cc12)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12 26149958 NMRLMNVGQZMFJI-GDBMZVCRSA-N 408.888 2.466 0 1 HEAF CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 27417621 WKNOSOGEFHOUIM-UHFFFAOYSA-N 404.348 2.039 0 1 HEAF CCCOc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3C(C)=O)cc1S2(=O)=O 29544506 LHOVAZGSODFNGE-UHFFFAOYSA-N 412.467 2.461 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)[S@@](c1ccc(Br)cc1)=NS2(=O)=O 45393808 QSFGDVOMZGEJKL-FQEVSTJZSA-N 421.319 2.019 0 1 HEAF COc1cccc(CNC(=O)CNC(=O)c2coc(-c3cccs3)n2)c1OC 82084795 KVGCCLLYODFZOI-UHFFFAOYSA-N 401.444 2.467 0 1 HEAF Cc1ccc(C)c(N2CCN([C@@H]3CN(C(=O)NCCc4ccccc4)C[C@@H]3O)CC2)c1 96913771 URLODKLIBLCOQO-RPWUZVMVSA-N 422.573 2.423 0 1 HEAF O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)[C@@H]1C(=O)c1ccccc1 100308858 VTXMPPWYYXDANL-MOPGFXCFSA-N 412.511 2.422 0 1 HEAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(O)o1)C2 101745520 ONGNMZRBLMOPLJ-ZUKYRZHVSA-N 423.469 2.172 0 1 HEAF Cn1cnc2cc(-c3ccc(CCN4CCOCC4)cc3)nc(NC3CC3)c2c1=O 115622169 UEARBQGWKPLRCA-UHFFFAOYSA-N 405.502 2.445 0 1 HEAF COC[C@@H]1CO[C@H]([C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)O1 253635540 MUUNWNYWGBPUSL-XCJLJZCSSA-N 418.490 2.167 0 1 HEAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3nc(Br)c[nH]c-3n2)cc1 586925070 FPPGNYAHRZDNHP-UHFFFAOYSA-N 409.265 2.286 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@@H](O)C(=O)c1ccccc12 587834994 UVMGIPZOUPFHFX-WFDYNTDMSA-N 404.235 2.492 0 1 HEAF O=C(NC[C@@H]1OC[C@@H](N(Cc2ccccn2)Cc2ccccn2)[C@H]1O)c1ccccc1 2356640982 XDJRFDDHJAMHIX-XPWALMASSA-N 418.497 2.037 0 1 HEAF COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CC4)c(=O)c3c2)c1 8582927 POYUCLZLNZIGNK-UHFFFAOYSA-N 413.455 2.230 0 3 HEAF O=C(CCC(=O)N1CCN(C2CCCC2)CC1)Nc1nnc(C(F)(F)F)s1 27075980 GBRGNPBOTMLIDW-UHFFFAOYSA-N 405.446 2.362 0 3 HEAF CC(C)(C)[S@@](=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@@H]1CCO 61943257 YURADTUMZWGEMQ-SLQAJWMNSA-N 418.559 2.133 0 3 HEAF CN(C)[C@@H]1[C@H](c2ccccc2)S(=O)(=O)[C@@H]1[C@@H]1CS(=O)(=O)[C@@H]1c1ccccc1 4973134 UUHOUPGBRIQKTB-LTFPLMDUSA-N 405.541 2.241 0 1 HEAF NC(=O)C1CCN(CC[C@H]2CN(C(=O)NC3CCCCC3)CC[C@H]2CC(=O)O)CC1 20463169 SBIQPWICMJQJNT-ROUUACIJSA-N 422.570 2.029 0 1 HEAF biogenic COc1ccccc1OC[C@H]1SCCN1C(=O)CC(=O)NCc1cccnc1 27563876 CIAZRHJDTVIRGK-HXUWFJFHSA-N 401.488 2.077 0 1 HEAF CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@H]([C@@H]2C[C@H](C)C(=O)O2)CC(=O)[C@@H]2[C@H](C)C(=O)O[C@@H]12 33949476 CHQGOWAOLJKTQX-NNCXNHCTSA-N 405.491 2.112 0 1 HEAF CC(C)(Cc1cccc(C(=O)O)c1)NC[C@H](O)c1ccc(O)c2c1OCC(=O)N2 45245496 UICJAHNVFDQTOS-INIZCTEOSA-N 400.431 2.066 0 1 HEAF COc1ccccc1-n1c(-c2ccc(O)cc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 45291452 GDHFAJQCBMMKRF-UHFFFAOYSA-N 403.398 2.046 0 1 HEAF NS(=O)(=O)c1ccc(Sc2ccccn2)c(C(=O)NCc2ccccn2)c1 49089895 FQUCBGMMKAOFQC-UHFFFAOYSA-N 400.485 2.205 0 1 HEAF O=CN(O)C1(CS(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1 71280756 AWLKOGZBGNQOBA-UHFFFAOYSA-N 410.536 2.058 0 1 HEAF O=C(C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccccc1 95676626 TXCGFGBWYOSXMX-QHAWAJNXSA-N 414.477 2.213 0 1 HEAF c1cc2ccc(-c3nc4c(N5CCOCC5)nc(N5CCOCC5)nc4[nH]3)cc2[nH]1 144071520 OYYVNOMYSQOASK-UHFFFAOYSA-N 405.462 2.174 0 1 HEAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2O[C@@H]2CCCOC2)c2cc[nH]c2c1=O 146723751 ZRRBSTJCEDFLCE-CQSZACIVSA-N 417.487 2.463 0 1 HEAF COc1ccc(CN[C@H]2CCC[C@@H]3[C@@H]2NC(=O)C(=O)N3Cc2ccc(OC)cc2)cc1 169325645 AMNQEEATZWWARG-BHDDXSALSA-N 423.513 2.242 0 1 HEAF COC(=O)CCS[C@@H]1CC(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O 169372030 SYPXNEIGAFLQEJ-RNKCDREOSA-N 400.537 2.461 0 1 HEAF O=C([C@@H]1CCCO1)N1CCN(C[C@H](NCc2ccccn2)c2ccc(F)cc2)CC1 198326581 NMRQLJITCWYPSY-VXKWHMMOSA-N 412.509 2.375 0 1 HEAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCc1cccc2cccnc12 208986519 CXCGTISVPCRKHS-QXATTWAWSA-N 403.486 2.102 0 1 HEAF C[C@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C 220947370 IXRIVTBXLYNJMB-GFCCVEGCSA-N 409.471 2.362 0 1 HEAF Cc1nn(C)c(C)c1C(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N1Cc2ccncc2C1 225043071 VMAOFORAZIKCQG-LJQANCHMSA-N 422.533 2.400 0 1 HEAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)N4CCOCC4)cc1)[C@@H](C2)C3=O 587442980 KEQPFQLUKPXMOK-MBSDFSHPSA-N 409.438 2.422 0 1 HEAF O=C(Nc1ccc(Cl)cc1)c1ccc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc2c1 61926739 DHACJFITUFOBIR-MWQQHZPXSA-N 420.874 2.356 0 3 HEAF CC[C@@H](C)CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1c(C)cccc1C 169341576 BENLZODWWSMBGM-VLIAUNLRSA-N 409.552 2.151 0 3 HEAF O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(Cl)cc2)c1=O 25225060 CQHBHECHDBGHSI-HIFRSBDPSA-N 416.861 2.216 0 1 HEAF biogenic C/C=C/C=C/C=C/[C@@H](O)C[C@@H](OP(=O)(O)O)[C@](C)(O)/C=C/[C@@H]1CC=CC(=O)O1 33918355 MQLGXVOINDPKQT-AIMNZGGDSA-N 414.391 2.083 0 1 HEAF in-vitro COc1ccccc1N(C(=O)c1ccco1)[C@H]1CCN(CCn2cnnn2)C[C@H]1C 40689026 YYBOYVIZMAMBAX-SJORKVTESA-N 410.478 2.332 0 1 HEAF COc1cc([C@@H]2SCCC(=O)N2NC(=O)c2ccncc2)cc(OC)c1OC 84632056 STYDLPDAEWZNRL-IBGZPJMESA-N 403.460 2.417 0 1 HEAF O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1 95893731 SXETYTGBELCTJA-HKBOAZHASA-N 400.438 2.106 0 1 HEAF CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2 100075778 JILKXZHKHQLZHW-JESLUECASA-N 423.517 2.221 0 1 HEAF CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(N)nc5)nc4c32)CC1 118534275 KARZWASGGWJISD-UHFFFAOYSA-N 417.473 2.111 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(N)(=O)=O)(C(F)(F)F)N1 587706991 RVLOQXRBVPCJMJ-UPONEAKYSA-N 405.211 2.169 0 1 HEAF NC(=O)CN(C[C@H]1CCCO1)C(=O)CNCCC(c1ccccc1)c1ccccc1 28640539 OMZRRUCSSQBETQ-OAQYLSRUSA-N 409.530 2.291 0 1 HEAF C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)c3cnccn3)C23CN(C(=O)C2CC2)C3)cc1 95869353 NRVGRFVFUMEPDQ-RTQRAQKQSA-N 418.497 2.101 0 1 HEAF CCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC1CC1 95879577 RQYKAJONZGWAMQ-KRXUUXHPSA-N 407.514 2.025 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C 95880956 WQVHPWVSUGDJER-RMVXJAJNSA-N 413.493 2.116 0 1 HEAF CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccccc1Cl 96172779 SSUSOLKZLZBWKY-UHFFFAOYSA-N 414.911 2.444 0 1 HEAF COCCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261144464 NPCNHINHLFPRMC-OXJNMPFZSA-N 413.522 2.414 0 1 HEAF Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1C 474608406 LIXCKEGDQZELHR-UHFFFAOYSA-N 404.492 2.240 0 1 HEAF Nc1nc(O)c2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2n1 587139961 BSKMMAFJSIBFMD-UHFFFAOYSA-N 418.385 2.387 0 1 HEAF NCCNc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc12 653817174 RATPHGFUAFDMCJ-UHFFFAOYSA-N 411.531 2.116 0 1 HEAF COc1cnc([C@@H]2CCN(C(=O)OC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)C2)nc1 1772630446 SMSNTQOTWOOLSN-LCNOWKKDSA-N 400.479 2.091 0 1 HEAF N=c1nc2[nH]c(SCc3ccccc3)nc(NCCN3CCOCC3)c-2s1 1911586661 IKBYMGUQKHRCTE-UHFFFAOYSA-N 402.549 2.487 0 1 HEAF CC=C1CN2[C@H](OC)C[C@@]34C(=Nc5cc(OC)ccc53)[C@H]2C[C@H]1[C@@]4(CO)C(=O)OC 2356646117 QEUORUMWWMJRLO-XIQGKOAISA-N 412.486 2.197 0 1 HEAF C[C@H]1CCCCN1C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 6893356 VTVVZYNTKBQLAD-NSHDSACASA-N 400.884 2.236 0 3 HEAF COc1cc([C@H]2c3cc4c(cc3[C@H]3OC(=O)[C@H]2[C@@H]3CO)OCO4)cc(OC)c1OC 104163655 IXIUIXFHMVRZSY-XCXWGBRNSA-N 414.410 2.409 0 3 HEAF C/C=C/C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28020650 OSLWHOALCCNLIC-KFURWHPZSA-N 418.563 2.495 0 1 HEAF O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1ccc[nH]1 43120279 LBPXCFXJMFFPKM-UHFFFAOYSA-N 422.323 2.461 0 1 HEAF COc1ccc2c(c1O)OC(C)(C)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]12 72108736 ZWSGNMLIPJLVFU-KRWDZBQOSA-N 407.426 2.215 0 1 HEAF NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12 73294937 SBEZWYLMOCADFN-OAQYLSRUSA-N 405.412 2.460 0 1 HEAF CN(CC(=O)N[C@H]1CCCCNC1=O)C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085639 WIOPCKWAFSVNCI-AWEZNQCLSA-N 420.922 2.320 0 1 HEAF Cc1ccc(C(=O)O[C@@]23OC[C@@]4(C)[C@]2(C)C(=O)C[C@@]2([C@@H](C)CC[C@]24O)[C@@H]3O)cc1 238769335 XFZSLLIRVPGWPD-DIHZGPDVSA-N 400.471 2.386 0 1 HEAF C=CC(=O)Nc1ccc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)cc1 587243626 GUIRSHBAYBKRPR-UHFFFAOYSA-N 419.485 2.105 0 1 HEAF COc1ccc(NC(=O)CN(CC(=O)Nc2ccc(OC)cc2)C(C)(C)CO)cc1 3307621 JKWMDVPRQALQNO-UHFFFAOYSA-N 415.490 2.354 0 3 HEAF CC[C@@H](C)[C@@H](CO)NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O 61922405 ALUXKSFYDSVBFK-SJLPKXTDSA-N 402.495 2.379 0 3 HEAF Cc1ccc(N2CCN(C(=O)c3noc4ncnc(N5CCOCC5)c34)CC2)c(C)c1 9687948 JKVFEMNTWIXGJS-UHFFFAOYSA-N 422.489 2.034 0 1 HEAF CC1([C@@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](N)[C@H]2/C=C/c2ccccc2)OCCO1 28713315 QVDVNKDWZYLKTE-VPIBEZAJSA-N 422.481 2.113 0 1 HEAF NCCCC[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 29340512 DQYBJEKCESHZJO-IRLDBZIGSA-N 422.529 2.395 0 1 HEAF O=C1N[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2C(=O)N1Cc1ccccc1 36364241 AZJPYUVAFJOWHD-IRXDYDNUSA-N 419.890 2.224 0 1 HEAF biogenic COCc1ncc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1 96167386 KODAKSYTXRIMSC-UHFFFAOYSA-N 417.433 2.204 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4cccc(F)c4)C(=O)[C@@H]3[C@@H]3CCCN32)cc1 169290239 RSRBEFAXRWZFBV-NMLBUPMWSA-N 406.461 2.430 0 1 HEAF Oc1ccc(C=c2nc(O)c(=Cc3ccc(OCc4ccccc4)cn3)nc2O)cc1 299816854 VMRWAZNKRMHWEJ-UHFFFAOYSA-N 413.433 2.225 0 1 HEAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(Br)cnc(Cl)c2[nH]1 586936909 BIHDUYAPYLLOGI-LURJTMIESA-N 419.692 2.147 0 1 HEAF C=CC(=O)N1CCc2[nH]c3c(C(N)=O)c(-c4ccc(OCC5CC5)cc4)nn3c2C1 1772595592 BZJOVGUAFMAEGH-UHFFFAOYSA-N 405.458 2.288 0 1 HEAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@H](OCc4ccccc4)CO[C@@H]32)cc1 2356842182 MLNVGVGMTLNMSV-XRXFAXGQSA-N 407.474 2.330 0 1 HEAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@H]2[C@@H]1C 2356845783 OHJOCNXTNGANTE-UQQIBXQKSA-N 407.599 2.163 0 1 HEAF Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1-c1ccc(OC(F)(F)F)cc1 2957754 XRCPSUQJHGMUIG-UHFFFAOYSA-N 421.335 2.407 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)c1cccc(F)c1 61925638 UWYKVSCXSXQNHW-SFHVURJKSA-N 412.389 2.214 0 3 HEAF O=C1CC[C@H](C(=O)N(C[C@H]2CCCO2)C2(C(=O)NC3CCCC3)CCCCC2)N1 4571533 NRFNYUFCMLYASI-QZTJIDSGSA-N 405.539 2.034 0 1 HEAF O=C(Cc1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1ccccn1 95794282 IVXCNSOKMBKUQU-ISKFKSNPSA-N 414.509 2.261 0 1 HEAF CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95850307 XRGBJGDCXQTJDT-WOYCLPQFSA-N 407.555 2.284 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC1CCCC1)CC31CN(C)C1 95871747 OBHUJSLBLIIQBD-IBGZPJMESA-N 412.534 2.371 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)O)O[C@H]1CO2 95889527 HSFDRZMOUIJELO-QRTARXTBSA-N 405.451 2.073 0 1 HEAF COc1ccc(N2C(=O)CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1 102090810 KOGDKFXAHVHFTI-UHFFFAOYSA-N 408.819 2.423 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CC(=O)O)[C@@]2(C)CC[C@@H]1C2 169308715 CJXZYZLVXBXXSU-RKQQAMKSSA-N 422.547 2.335 0 1 HEAF C[C@@H]1CN(Cc2cncc(F)c2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772571112 AUYUYYDAEJBNSE-CXAGYDPISA-N 412.469 2.081 0 1 HEAF CO[C@H](CC[C@H](C)[C@H](OC(=O)C[C@H](O)[C@H](C)O)[C@H](C)C(=O)O)c1cccc(O)c1 2356665072 SDQFZZGLPYJDFO-AVHXMORFSA-N 412.479 2.260 0 1 HEAF Nc1nc(Nc2cc(Cl)cc(Cl)c2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 29482469 KPAPSYOOJVLJKD-QJPTWQEYSA-N 411.249 2.100 0 1 HEAF CC(C)(C)NC(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 69061670 GSAHDOWYLYIUPO-HNNXBMFYSA-N 409.450 2.214 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)NC[C@@H]1C 95690294 PXLHMJKVTIIEQJ-YZVOILCLSA-N 406.527 2.310 0 1 HEAF CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)[C@H](C)O4)CC2)cc1 96274116 OYJQBDOBRMEDSI-INIZCTEOSA-N 408.502 2.396 0 1 HEAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2[C@@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C1 101371175 VHQZXUBTPDOCIZ-QTNOPWMDSA-N 407.511 2.402 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]3C2)n1 116821915 RQCIXSIWGGVIAE-HZPDHXFCSA-N 407.453 2.022 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CC[C@@H](C)O 169338681 CNEADBPJIPHAPD-SMHHZPJRSA-N 403.475 2.060 0 1 HEAF Nc1ncc(-c2ccc3c(c2)CNS3(=O)=O)cc1-c1ccc2c(c1)CCNC2=O 205104268 XAGNZPIVOMGNOZ-UHFFFAOYSA-N 406.467 2.076 0 1 HEAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cn(C)nc3C)c(=O)n(C)n2)nc1 221923490 GGVJFYPIYXRIKT-PBHICJAKSA-N 410.478 2.020 0 1 HEAF COC(=O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2n1 587113815 LZPDBVDCNGQNOD-UHFFFAOYSA-N 403.324 2.465 0 1 HEAF CNC(=O)c1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F 653825230 GDCBQWYGIXMEOS-SFHVURJKSA-N 422.420 2.328 0 1 HEAF COC(=O)C1=CN(C)C(=O)[C@@H]2C(CN3CCN(Cc4ccc(C)cc4)CC3)=CC[C@H]12 1857555725 MXWBHWJOYBBYSL-IFMALSPDSA-N 409.530 2.204 0 1 HEAF CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CCC(=O)[C@](C)(CO)[C@@H]3CC[C@]2(C)[C@@]2(C)[C@H]1[C@H](O)C[C@H]2O 2356416284 OERMPMWDLHDGOO-KVBLNCOOSA-N 422.562 2.470 0 1 HEAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)Nc3ccccc3OC)O2)no1 2356611414 WCVXKIGEMWPGLX-FNHZYXHNSA-N 405.451 2.102 0 1 HEAF CC(C)CNc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC3CC3)cn2)CC1 13818493 FIGNHOCWXIPQJV-UHFFFAOYSA-N 422.533 2.399 0 1 HEAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)N3CCNCC3)co2)cc1 82072088 OGBBOFYLOADHSD-UHFFFAOYSA-N 414.506 2.462 0 1 HEAF COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCOCC2)c(=O)n4CCO)cn1 118540587 HYIVRQBEEWRCLQ-UHFFFAOYSA-N 421.457 2.161 0 1 HEAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccccc3F)cc2)C1=O 208168898 FFAFLVNMXIWUFY-UHFFFAOYSA-N 414.389 2.363 0 1 HEAF Cn1cc(-c2ccc3[nH]nc(-c4cc(N5CCN6C(=O)OC[C@@H]6C5)ncn4)c3c2)cn1 225552416 ZVIRYFXFHKDPRZ-HNNXBMFYSA-N 416.445 2.061 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(N)(=O)=O)(C(F)(F)F)N1 587706988 RVLOQXRBVPCJMJ-KBUNVGBDSA-N 405.211 2.169 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC(N)=O)c1ccccc12 587766119 FMJMYCDXENCPJD-APBUJDDRSA-N 418.266 2.198 0 1 HEAF O=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1ccc(C(=O)O)cc1F 1772578903 FSQKDRYMVIETAC-UHFFFAOYSA-N 419.361 2.397 0 1 HEAF Cc1cc(C(=O)Nc2csc([C@@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)nn1C 1772613838 AVZBGLMNMNRZIT-PSVSLLHZSA-N 406.537 2.329 0 1 HEAF CC(=O)O[C@@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(CO)=C3C2)OC[C@H](O)[C@@H]1O 2356651858 FXZHTXZOIHCPLE-YAHLJGPOSA-N 412.523 2.071 0 1 HEAF COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@H](CCN(C)CCN(C)C)C2)cc1 2356823427 GMNTZAHZKIASDN-RBUKOAKNSA-N 405.539 2.132 0 1 HEAF COC(=O)[C@@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccccc1F 96019069 VWTSAUBABBPGLV-FQEVSTJZSA-N 420.506 2.057 0 3 HEAF O=C1c2cccn2[C@]2(CC(O)=NC2=O)C(=O)N1Cc1cccc(Br)c1 13781454 JTLDWLFGGRIVKB-KRWDZBQOSA-N 402.204 2.015 0 1 HEAF COc1cc(O)c2c(c1)O[C@@H]1[C@@H](C2=O)c2cc(OC)c(OC)cc2O[C@@H]1OC(C)=O 15045113 ZJUMLMKXRQIPRS-UIFIKXQLSA-N 416.382 2.427 0 1 HEAF C[C@@H]1O[C@@H](Oc2c(O)c(C(F)(F)F)c3c4c2CCC[C@H]4CCC3)[C@@H](O)[C@H](O)[C@@H]1O 64549438 PCMJJKZRDNUIHU-QKKBDZOOSA-N 418.408 2.374 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)N[C@@H]2CCCCNC2=O)C(C)C)co1 82070005 LBCPGLOTZURWBN-SJLPKXTDSA-N 412.490 2.189 0 1 HEAF CC(=O)N1CCN(c2nc(NCCc3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)CC1 84619918 VNGYCXKYSUSIRP-UHFFFAOYSA-N 422.533 2.164 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)[C@H]2CCCCN2)sc1CO 84669624 LUINUCFYOJDBPV-GDBMZVCRSA-N 424.473 2.160 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccc(O)cc2)[C@]2(C)CC[C@@H]1C2 100755737 CUOXOXVKZMANOK-IHUABLJISA-N 418.490 2.110 0 1 HEAF O=C1OCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2 137435370 WDHJCCSTAGYYMV-GFCCVEGCSA-N 400.225 2.116 0 1 HEAF Cn1c(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)nc(N2CCOCC2)cc1=O 147106045 STIIIKRPJJSAOG-UHFFFAOYSA-N 416.909 2.137 0 1 HEAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@@H](C)O)n1 207179581 MGSBZMYABLCAOB-GFCCVEGCSA-N 404.478 2.218 0 1 HEAF C[C@]12CC(=O)[C@@H]3[C@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@H]1CC[C@@]21OCO[C@@]12COCO2 253643391 CRFLMPYREFTPKJ-RQBCJSIDSA-N 422.474 2.286 0 1 HEAF CCCCNC(=O)NCC(=O)NC[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 299804865 MJLVWHQLOVTJQU-VLZWTFORSA-N 409.527 2.197 0 1 HEAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NC[C@H]3CCCO3)c2cc1OC 299884746 UJQXWDLYIPBCRA-HUUCEWRRSA-N 402.495 2.447 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2 587409084 PMVLFAOTWQPELQ-GWKIZSTFSA-N 405.447 2.311 0 1 HEAF COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435723 ITKOIJCFJMMWPN-ZMOMAAQPSA-N 403.431 2.364 0 1 HEAF Cc1cnc(CNC(=O)c2csc(CCNCCc3nc4ccccc4[nH]3)n2)nc1 1857584396 CBIUBOCVRBWNIX-UHFFFAOYSA-N 421.530 2.423 0 1 HEAF O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O 1857619210 RHDRMVDHQCJZDS-IBGZPJMESA-N 420.803 2.279 0 1 HEAF Cc1ccc(C(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C(F)(F)F)cc1 1857630580 PBLAWKKTGRCBQY-UHFFFAOYSA-N 410.377 2.473 0 1 HEAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)c3c1c2CCN3 3785090 CKBLCWXTJVFVIP-HSZRJFAPSA-N 403.438 2.356 0 1 HEAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CO)COCCCc1ccccc1 13447996 DLPBBVPHWIOXTJ-KNQAVFIVSA-N 400.519 2.005 0 1 HEAF O=C(NC[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)c1ccccc1 13739772 NWMHKORTBUNQAE-AWEZNQCLSA-N 414.259 2.370 0 1 HEAF O=C(O)c1n[nH]c([C@H](Cc2ccc(-c3ccccc3)cc2)NCP(=O)(O)O)n1 26004869 OXOJBIPEIFVPCA-HNNXBMFYSA-N 402.347 2.179 0 1 HEAF Cc1nc(N2CCC[C@H](N[C@H]3CCOC3)CC2)nc2cc(S(C)(=O)=O)ccc12 248028449 LGDIAKDSGGXJCQ-HOTGVXAUSA-N 404.536 2.079 0 1 HEAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c12 586890277 NUUZXPQBOOCIJL-KGLIPLIRSA-N 409.320 2.313 0 1 HEAF CCOC(=O)C[C@]1(CN(C)C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705085 JJICJGIREKPDIW-RHSMWYFYSA-N 406.376 2.154 0 1 HEAF CS(=O)(=O)NC[C@H]1CC[C@H](N2CN(C3CC3)C(=O)c3c[nH]c4nccc-4c32)CC1 1772575314 RXTFZIUWWZLOEV-HDJSIYSDSA-N 417.535 2.005 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2ccc(F)cc2)C[C@H]1O 2356544440 PLUACQSWOXOCAK-FNAHDJPLSA-N 408.477 2.368 0 1 HEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCCCC3)[C@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356631550 GEXZMQQLTGCOPF-GVMRPCBKSA-N 406.498 2.040 0 1 HEAF O=C1N=C2OC(C(=O)N3CCOCC3)=CN2CCN1Cc1ccccc1C(F)(F)F 205211908 AIQDKQWXZOCVCF-UHFFFAOYSA-N 424.379 2.029 0 3 HEAF COC[C@@H]1CO[C@@H]([C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)O1 28254861 MUUNWNYWGBPUSL-XODKDNOYSA-N 418.490 2.167 0 1 HEAF CC(=O)NCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1 73139625 WFKAOUORBBLUOE-LJQANCHMSA-N 404.488 2.377 0 1 HEAF O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccccc1 95677205 HHODKCKBDGVCKH-AQNXPRMDSA-N 401.507 2.009 0 1 HEAF CC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716768 CSKOEJMFXBICBP-AVYPCKFXSA-N 401.507 2.347 0 1 HEAF Nc1nc(OCC2CCCCC2)c2nc(-c3cccc(S(N)(=O)=O)c3)[nH]c2n1 103255616 XNHSEOXNPOIZSH-UHFFFAOYSA-N 402.480 2.209 0 1 HEAF in-vitro Cn1cnc2cc(-c3ccc([C@@H]4CCC(=O)N4)cc3)nc(N[C@@H]3CCOC3)c2c1=O 115625997 LTJYRBFBMQEDCU-CVEARBPZSA-N 405.458 2.147 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1 116822010 FQZSBTFKYQODDS-ROUUACIJSA-N 403.490 2.191 0 1 HEAF N#Cc1ccc(N2CCC(Nc3cc(Nc4ccncn4)ncc3C(N)=O)CC2)nc1 118875589 LGSRWIXAYAGSJU-UHFFFAOYSA-N 415.461 2.062 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]32)n1 150015441 SJCRTLFZMYFXRM-YJBOKZPZSA-N 407.453 2.164 0 1 HEAF CN(C)CCOc1ccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1 586931864 NEQZXHXMBWCQOB-UHFFFAOYSA-N 418.519 2.333 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@H]21 2356755999 LCVDISRHEKGNOL-CCHOLUILSA-N 406.475 2.465 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]21 2356756001 LCVDISRHEKGNOL-UGCXHQBXSA-N 406.475 2.465 0 1 HEAF C[C@@]1(CO)[C@H]2Cc3sc(=N)[nH]c3[C@H](CC(=O)NC3CCCC3)[C@@]2(C)CC[C@H]1O 2356873348 ZELUICQLCOSQKV-RJVYKLGNSA-N 407.580 2.420 0 1 HEAF CN[C@H](C)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27995460 SSVWPCFXBRFXON-ZJUUUORDSA-N 406.433 2.329 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](CC(C)=O)c2cc3c(O)cccc3nc2-1 29390840 FTYQIABDFYBLLO-SBUREZEXSA-N 420.421 2.305 0 1 HEAF N=c1oc2ccccc2cc1C(=O)NCCNC(=O)c1cc2ccccc2oc1=N 49072867 AMNFMUTWYRDXJJ-UHFFFAOYSA-N 402.410 2.298 0 1 HEAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)c1 95797452 RRLZFIWWQYDBIR-QNWVGRARSA-N 406.482 2.270 0 1 HEAF CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(NC2CCC2)n1 96273272 GZMBJRZWHLAVEA-UHFFFAOYSA-N 424.509 2.135 0 1 HEAF CO[C@@H]1COC(=O)[C@@H](C)NC(=O)CC=C[C@H](C)[C@@H](OC)COC(=O)CCC[C@H]1C 253986557 LZPZWVDNMCFDAK-OBVSXPTNSA-N 413.511 2.010 0 1 HEAF CN(C)[C@@H]1[C@H](c2ccccc2)S(=O)(=O)[C@@H]1[C@H]1CS(=O)(=O)[C@@H]1c1ccccc1 256005260 UUHOUPGBRIQKTB-MFKWGIFDSA-N 405.541 2.241 0 1 HEAF COc1ccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2n1 586945541 ITPLTTCSPKQWTE-ZDUSSCGKSA-N 402.476 2.399 0 1 HEAF CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cccc(C)c3)ccc21 4035627 KSQONENAERRDQY-UHFFFAOYSA-N 401.488 2.211 0 3 HEAF CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 758573 UMBHCHPTFMTESS-MRXNPFEDSA-N 418.563 2.207 0 1 HEAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)c2cnccn2)C1 4547645 VVNNCBSMXBPELC-UYAOXDASSA-N 414.481 2.374 0 1 HEAF CC[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N1CCC(O)CC1 8295725 CAFXEDJZOAZPCT-IRXDYDNUSA-N 424.563 2.105 0 1 HEAF biogenic C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F 13974778 PLKMQHKMKGBMFQ-BXKDBHETSA-N 403.355 2.438 0 1 HEAF CCc1oc(=O)c(Cc2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)[C@H](O)C3)c(O)c1C 14660183 ZHASTOCUIGFLGP-OAHLLOKOSA-N 418.442 2.495 0 1 HEAF biogenic CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)S2 38191917 RMEVNJZCKDVVND-UHFFFAOYSA-N 414.535 2.224 0 1 HEAF in-vivo O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(N5C[C@@H]6CCCN[C@@H]6C5)nc4)ccc3N12 95582491 OEVFNNVGRJCBOQ-NZGUISNBSA-N 422.485 2.015 0 1 HEAF O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1 95893732 SXETYTGBELCTJA-PCCBWWKXSA-N 400.438 2.106 0 1 HEAF C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)CF 98209683 RYABQRLJLIHDIP-KDOFPFPSSA-N 402.422 2.273 0 1 HEAF in-vitro CS(=O)(=O)CCC(=O)NC1CCN(c2ccc(Cl)c(-c3ccccn3)n2)CC1 146754007 MVBSQTFOFONMAN-UHFFFAOYSA-N 422.938 2.317 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c1 149786365 OQHCXNWWBQRUSP-PXNSSMCTSA-N 403.490 2.333 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](N)CC(=O)O 253632824 CJXZYZLVXBXXSU-NIBKEVEGSA-N 422.547 2.335 0 1 HEAF O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O 299832036 JQCPZQKMFFCHNK-BSDSXHPESA-N 422.503 2.114 0 1 HEAF O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 299832038 JQCPZQKMFFCHNK-MHORFTMASA-N 422.503 2.114 0 1 HEAF CCS(=O)(=O)c1ccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1 586931924 PVQUPQHFDYRORF-UHFFFAOYSA-N 423.516 2.186 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4C[C@H]4C3)n2)cc1OC(F)F 653775405 MUKLFHZULONXOZ-CRWXNKLISA-N 416.432 2.156 0 1 HEAF CC[C@]1(C=C(O)C(=O)OC)CCCN2CC[C@]3(C(=O)Nc4cc(OC)c(O)cc43)[C@@H]21 2356507066 VSRDFIMERYCSAX-KSEOMHKRSA-N 416.474 2.470 0 1 HEAF COc1ccc2c(c1)c1c(n2C)C(O)=C(C(=O)Nc2ccccn2)N(C)S1(=O)=O 13605483 BYZVYWAJAKXFNO-UHFFFAOYSA-N 414.443 2.081 0 1 HEAF O=C1C[C@@H](c2ccccc2)NCCCCN2C[C@@H](CN1)[C@H]([C@H](O)c1ccccc1)C2=O 14918922 SHBCCFGHZDXOET-CBJLPSGESA-N 421.541 2.426 0 1 HEAF Cc1cccn2c(CN3CCN(C4CCCC4)CC3)c(C(=O)N3CCOCC3)nc12 20996572 MPBXZAFNQSFRJW-UHFFFAOYSA-N 411.550 2.175 0 1 HEAF N[C@]12C[C@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2 32050600 LRSRGDFFRBCNPJ-LXGOIASLSA-N 416.359 2.039 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc(-n3cccn3)cc2)nn1 114077626 WIYPUZPBXBLMSM-UHFFFAOYSA-N 402.462 2.036 0 1 HEAF COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(NC(=O)[C@H](N)CO)c1 143839853 CQQXKCLLEWVOKO-SQRWCISFSA-N 402.447 2.150 0 1 HEAF CCN(CC)S(=O)(=O)c1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2c1 587227984 CKKHKNMBAHJWAF-UHFFFAOYSA-N 414.531 2.495 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2cccn2C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962769732 TWIRHMYIMVHSJG-KUHUBIRLSA-N 408.376 2.312 0 1 HEAF COc1cc(C(=O)NCc2cccc(NS(C)(=O)=O)c2)ccc1-c1cn[nH]c1 1772612419 AOCOKHUKZZVZDX-UHFFFAOYSA-N 400.460 2.387 0 1 HEAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 2356820474 FLKFXHNRVACKNM-WTLGNFPFSA-N 412.471 2.104 0 1 HEAF O=C1O[C@H]2[C@H](O)C[C@H]1[C@@H]1[C@H]2N(Cc2ccccn2)C(=S)N1c1ccc(Cl)cc1 2356834673 KDRPNONTKXPLLH-TZNCUMHOSA-N 415.902 2.386 0 1 HEAF CC(C)CNc1ncnc2c1ncn2[C@H]1CN(Cc2cccs2)C[C@@H](CO)O1 61904395 WRHPEQBUZHKXBX-GOEBONIOSA-N 402.524 2.348 0 3 HEAF C[C@@]1(C(=O)NS(C)(=O)=O)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61908948 URLIIYMNHBPUSM-NRFANRHFSA-N 400.500 2.275 0 3 HEAF CCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccn2)CC(C(=O)N(C)C)=C1C 61923404 DIDPWLSCQZVZOH-QGZVFWFLSA-N 400.523 2.141 0 3 HEAF Cc1cccc(CN2CCN([C@H]3CN(Cc4ccc(F)cc4)S(=O)(=O)C3)CC2)c1 95571291 AUZZPJHWWUXHQN-QFIPXVFZSA-N 417.550 2.466 0 3 HEAF N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1 2008910 VSHBEBIVNLJTGI-OWOJBTEDSA-N 415.453 2.280 0 1 HEAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NCC4CCCCC4)CO[C@H]32)cc1 25419957 SWGNRLIMILJWDL-BQJUDKOJSA-N 412.538 2.283 0 1 HEAF biogenic CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(CCNc3ccncc3)C2=O)cc1 25986672 TYHUBRRZTKOJOY-IBGZPJMESA-N 416.547 2.370 0 1 HEAF CC(C)c1nnc2c(C(=O)N3CCCC3)c(N3CCN(C)CC3)c3cccnc3n12 40392831 LTIASIKSOWFFKV-UHFFFAOYSA-N 407.522 2.389 0 1 HEAF COC[C@@H](C)Nc1nc(-c2ccc(N3CCOCC3)cc2)cc2ncn(C)c(=O)c12 115624067 DMKBRZKLAVEPDK-OAHLLOKOSA-N 409.490 2.279 0 1 HEAF O=c1oc2ccccc2n1CCCN1CCN(CCn2c(=O)oc3ccccc32)CC1 144130473 OUPSPBPXZASAGY-UHFFFAOYSA-N 422.485 2.210 0 1 HEAF Cc1ccc(OC2CN([C@@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205458713 JCLOSJGDOIJPMS-HNNXBMFYSA-N 409.490 2.444 0 1 HEAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587228011 DIVSFQDGOYIAON-UHFFFAOYSA-N 406.406 2.037 0 1 HEAF N=C(N)c1cccc(N2C[C@@H](O)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 1772621504 HINXTEQWTTZJOH-QFIPXVFZSA-N 421.545 2.486 0 1 HEAF O=C(Nc1ccc2nc(O)oc2c1)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 1857551418 JTJNSDDAXJHYNG-UHFFFAOYSA-N 414.849 2.470 0 1 HEAF CCNC[C@](O)(CC[C@H](CO)CCCCCC[C@@H]1CC[C@H](O)[C@@H](C)N1)CC(=O)O 2356293630 OQUVQAXDPRPZHE-YHZBMZHBSA-N 416.603 2.032 0 1 HEAF CCCCCC[C@@H](NC(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)NCC(=O)OC 26749198 CHDDVFNAHFFFFU-JIIJFUIFSA-N 404.463 2.142 0 1 HEAF O=C(CCCC(=O)Nc1ccc(C2=NCCN2)cc1)Nc1ccc(C2=NCCN2)cc1 45334691 GOGLZIAVLCLFLU-UHFFFAOYSA-N 418.501 2.134 0 1 HEAF O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCC(CCO)CC2)C(=O)N1 84724997 RIMRTAIVLQRBJS-UHFFFAOYSA-N 423.469 2.135 0 1 HEAF CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@@H](CC(C)C)C(=O)OC(C)(C)C)n1 103179222 WYLHKROTHLRNLX-ZDUSSCGKSA-N 402.517 2.118 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cnc4C)C[C@H]3C2)c1 116828008 CWCFADZNZRIIJY-ROUUACIJSA-N 403.490 2.191 0 1 HEAF Cc1ccc(NC(=O)CN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 140165981 CIECTFFLGVKMFK-NRFANRHFSA-N 415.444 2.323 0 1 HEAF Cc1ncc([C@H](CNC(=O)[C@@H]2COc3ncccc32)N2CCC(F)(F)CC2)cn1 205619025 ULYIZSYCELSWPE-SJORKVTESA-N 403.433 2.245 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CN3CCOCC3)c2F)cn1 224576519 QCVSQVBFXVTTHT-HNNXBMFYSA-N 402.470 2.204 0 1 HEAF O=S(=O)(NCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(Cl)nc1 586942440 LLYIDEZVYLZFQT-UHFFFAOYSA-N 416.793 2.454 0 1 HEAF O=S(=O)(NCCNc1nccc(-n2ccc3cccnc32)n1)c1ccc(F)cc1 1911583352 GQYHNALPVLIPGA-UHFFFAOYSA-N 412.450 2.345 0 1 HEAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccccc2)c1 61926463 MRWDADVTHGZGCX-OAQYLSRUSA-N 400.500 2.342 0 3 HEAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCOCCO 4152531 YKWFTYFWCWBROT-PKOBYXMFSA-N 404.488 2.364 0 1 HEAF COc1ccc(C(=O)Cn2ccnc2C(=O)N2CCN(c3ccccn3)CC2)cc1 6751041 SFLDTZVXXOPGGN-UHFFFAOYSA-N 405.458 2.132 0 1 HEAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 25435290 FLKFXHNRVACKNM-LVFSCSRESA-N 412.471 2.104 0 1 HEAF biogenic CCCCNC(=O)COC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 25964885 MHRLOVDUZWERLA-UHFFFAOYSA-N 417.510 2.131 0 1 HEAF O=C1[C@@H]2C=CC=C3C=CC=C([C@H]32)N1CCNCCN1C(=O)C2=CC=CC3=CC=C[C@@H]1[C@@H]32 28713276 UMKWCXSWAIIWFP-CDIGIKMISA-N 411.505 2.420 0 1 HEAF COC[C@@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2C[C@@H](OC)C3)n1 38396098 NLXDPEKMLIRKRW-CZUORRHYSA-N 413.453 2.388 0 1 HEAF Cc1cccc2c1c(Cc1ccc(C3CC3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 43131477 PGWYHQLQLNCJMZ-PRDVQWLOSA-N 423.509 2.390 0 1 HEAF Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4cncnc4)CC3)c2[nH]1 95563839 NKTOEINNBIDTOF-UHFFFAOYSA-N 423.912 2.432 0 1 HEAF CCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)n1 116823698 PWWAMVUWZHUZNP-HZPDHXFCSA-N 421.480 2.276 0 1 HEAF COC(=O)[C@H]1[C@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)CC[C@]2(C)C[C@@]1(O)CC[C@@H]2O 238749285 AZMYPPRBOSDBMG-IDBGUKRESA-N 424.534 2.284 0 1 HEAF Cc1cc(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@H](O)[C@@H](CO)[C@]23O)c(O)cc1O 257617774 XAJFXYLALLZDAD-UWKTVYOHSA-N 420.502 2.108 0 1 HEAF endogenous,in-man O=C1O/C(=C/c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c2ccccc21 586906041 HDRULUCWZYLDMX-LDADJPATSA-N 411.439 2.252 0 1 HEAF CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c(O)nc-3n2)cc1 1857764519 VCBWUNKQJIXRDS-WERVVEIQSA-N 413.474 2.100 0 1 HEAF Cc1ccc(S(=O)(=O)NCC2CCN(C(=O)C(=O)c3cccs3)CC2)cc1 199719087 XGRYTOKGGWLRNB-UHFFFAOYSA-N 406.529 2.456 0 3 HEAF Cc1nc2c(C)cccn2c1C(=O)[C@@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 1804211 MRNBUTMBGAILQC-QUCCMNQESA-N 418.497 2.464 0 1 HEAF O=c1c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1Cc1ccccc1 4877835 GJRLZFAFUCTZGU-UHFFFAOYSA-N 410.433 2.268 0 1 HEAF O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 13152981 VZPXOKQZVUDPKV-MHORFTMASA-N 414.439 2.080 0 1 HEAF N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F 14953112 RMDAPSXWBVPVOG-QMTHXVAHSA-N 411.346 2.033 0 1 HEAF in-vivo COCCOc1cc(C)c2c(c1C)[C@H](O)[C@@H]([C@@H](C)C(=O)N1CCN(C)CC1)CC2 25204801 XENMHGKYQJRZGQ-ZWDAVXSWSA-N 404.551 2.335 0 1 HEAF biogenic CC(C)(CNC(=O)Cc1ccccc1)NC[C@@H](O)COC(=O)c1ccccc1F 25968130 JFRLHSSSYLHHEK-QGZVFWFLSA-N 402.466 2.071 0 1 HEAF CC[C@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 33833533 IXWWTVSMMIIIFZ-JCIDKMOXSA-N 400.475 2.406 0 1 HEAF biogenic,in-vitro O=C(c1ccco1)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=S)N[C@@]1(O)C(F)(F)F 66066450 ZTSAXPGWHBMEIU-ZENOOKHLSA-N 414.361 2.277 0 1 HEAF CN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)Nc1nccs1 95879800 XRBFUKSKDZNOQO-GDAAHCPNSA-N 422.510 2.204 0 1 HEAF COCC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)NCCN(C)C)(C2)[C@H]13 102029609 INQNJWGNHNUYPS-WVAJTSAMSA-N 424.589 2.387 0 1 HEAF CC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(C)cn2)C1 116981213 FBFNPBJYMDPIDC-QGZVFWFLSA-N 409.494 2.120 0 1 HEAF COc1ncc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1 169710836 QDBNFWJVJDQIDK-IERDGZPVSA-N 409.494 2.217 0 1 HEAF CC(=N)[PH](O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 169728175 IWHOXADYAWPMTA-MOPGFXCFSA-N 418.430 2.219 0 1 HEAF Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)OCC2(F)F)n1 205889292 ISXCJKRNXUQSFB-QGZVFWFLSA-N 404.352 2.244 0 1 HEAF C=CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](OCC)C1 621486005 YFDUXQITRZRRIJ-KBPBESRZSA-N 408.398 2.334 0 1 HEAF Cc1nc2c(C)cccn2c1C(=O)[C@@H]1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 2432759 MRNBUTMBGAILQC-UYAOXDASSA-N 418.497 2.464 0 1 HEAF COc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 29220294 FMJGZLFHGBFKTH-LPZCETABSA-N 422.330 2.041 0 1 HEAF CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cc1C 45257577 OZGKVRXNNDLXIA-MSOLQXFVSA-N 423.513 2.495 0 1 HEAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95894230 NUVHVVVOAFHWJI-XYJFISCASA-N 405.376 2.350 0 1 HEAF O=C1O[C@@H](COC(=O)N2O[C@H]3C=C[C@H]2C3)CN1c1ccc(N2CCOCC2)c(F)c1 101950052 QHHIXCZDVDHZTN-HRCADAONSA-N 419.409 2.068 0 1 HEAF Cc1noc(-c2ccccc2C(=O)N2C[C@H]3CN(c4ncc(F)c(C)n4)C[C@@H]3C2)n1 116825782 AUZWOHIXNGZNEC-GJZGRUSLSA-N 408.437 2.491 0 1 HEAF CN1[C@H]2C3[C@@H]4N(C)[C@@H]5C([C@H]1C5(CO)[C@@H]3c1ccccc1)[C@H](c1ccccc1)C24CO 136213810 WZSQMXOEDSPYOP-HNQZDSJOSA-N 402.538 2.150 0 1 HEAF COc1cnc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)cc1Cl 587065358 OPXSIZKVAFNAHM-UHFFFAOYSA-N 415.881 2.037 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnn2S(=O)(=O)N(C)C)N1 587840152 JTXVLNFRHLCSCI-RFAUZJTJSA-N 417.304 2.063 0 1 HEAF CC[C@]1(O)CC[C@]2(CO1)[C@H]1CCC3=C4[C@H](C[C@H]3O)[C@@H](C(=O)OC)C[C@]42CN(C)C1 2356405185 JQSUAFILVQFOIV-FGYABCRNSA-N 405.535 2.094 0 1 HEAF CC(C)(C)CN1CCC[C@H]1c1nc(C2=C[C](N3CCC(C(N)=O)CC3)NC=C2)no1 2356856428 ITFHLWNBXPNJGG-KRWDZBQOSA-N 413.546 2.440 0 1 HEAF COCCNc1ncc(C(=O)N2CCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144019 FXLNBIKSPPWBHI-UHFFFAOYSA-N 416.478 2.464 0 1 HEAF CC(=O)N1CC=C(c2cccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1 96168889 ORZAMBMTWVGNBS-UHFFFAOYSA-N 417.469 2.497 0 1 HEAF C[C@@H](NC(=O)Cn1nc(N)c2c(C(F)(F)F)cc(-c3ccccc3)nc21)C(=O)O 96934526 ONKWFUMYKJMQMP-SECBINFHSA-N 407.352 2.289 0 1 HEAF CS(=O)(=O)Nc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)[C@@H]2N=O 169722189 GJZNNAGHMOUCRN-MRXNPFEDSA-N 421.406 2.418 0 1 HEAF COc1ccc(-c2cc(=O)c3c(OC)c(S(=O)(=O)O)c(O)c(OC)c3o2)cc1 238788893 XLWPNNLPQFZOGP-UHFFFAOYSA-N 408.384 2.438 0 1 HEAF COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435617 GZXZMMAMHJZVTH-JRQSSSKMSA-N 403.431 2.364 0 1 HEAF O=C(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1 653779604 FEIDOMWUQINMKJ-UHFFFAOYSA-N 411.516 2.355 0 1 HEAF CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNCCCO 1772653286 DONHJPUVQGGRIN-UHFFFAOYSA-N 415.538 2.470 0 1 HEAF COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1O 1857649571 LYJFFSMMLGOPHE-UHFFFAOYSA-N 403.483 2.467 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccsc1 40662554 AONRMRDRZVPDPA-VXSNFRRASA-N 408.520 2.465 0 1 HEAF NCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H]1CCCC[C@H]1N2 82205928 YDHKXUKXEADOAI-QZTJIDSGSA-N 419.485 2.018 0 1 HEAF O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccccc1 95566575 QESFACMEGKPORJ-SLYNCCJLSA-N 407.474 2.069 0 1 HEAF O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccccc1 95566629 QESFACMEGKPORJ-HFSMHLIXSA-N 407.474 2.069 0 1 HEAF CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)C[C@@H]1c1ccccc1Cl 103220456 XIXNYSUPINWLEZ-LJQANCHMSA-N 410.865 2.407 0 1 HEAF O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)n1sc2ccccc2c1=O 169311133 SIPACHZMHZQVBX-UHFFFAOYSA-N 419.484 2.164 0 1 HEAF CN1[C@H]2C3[C@@H]4N(C)[C@@H]5C([C@@H](c6ccccc6)C24CO)[C@@H]1C5(CO)[C@H]3c1ccccc1 169366437 WZSQMXOEDSPYOP-LLFTVDIWSA-N 402.538 2.150 0 1 HEAF CNC(=O)[C@H]1C[C@@H]1c1n[nH]c2cc(NC(=O)N[C@H](COC)c3ccccc3)ncc12 261145026 NSBIWLLKNVDGAR-GRDNDAEWSA-N 408.462 2.317 0 1 HEAF N=c1[nH]c2nc(CCN3C(=O)COc4cc(Br)ccc43)nc-2c(Cl)[nH]1 586999500 DDFKWSZCXBHIJG-UHFFFAOYSA-N 423.658 2.101 0 1 HEAF N=C(N)NC(=O)c1nc(Cl)c(NCCc2ccc(Cl)c(Cl)c2)nc1N 653864017 DVLFOFHRGAUETL-UHFFFAOYSA-N 402.673 2.297 0 1 HEAF C[C@H]1CCN(c2ncc3nc(C4(n5cccn5)CC4)nc-3[nH]2)C[C@@H]1C(=O)N1CCCC1 1772637568 HEAIEEPDCXJUPZ-HOTGVXAUSA-N 420.521 2.123 0 1 HEAF COc1cc2c(N)nc(N3CCN(C(=O)/C=C/C4CC4)CC3)nc2c(Cl)c1OC 1772637677 VLBDNUFELJYBDE-AATRIKPKSA-N 417.897 2.497 0 1 HEAF CNc1c[nH]c2nccc-2c1-c1nc2c(c(C(C)(C)O)n1)OC[C@@H]1COC[C@@H](C)N21 1857656689 KUFMKVZAFGRWKX-NEPJUHHUSA-N 410.478 2.227 0 1 HEAF C[C@@]1(CO)[C@H]2Cc3sc(=N)[nH]c3[C@H](CC(=O)N3CCCCC3)[C@@]2(C)CC[C@H]1O 2356831038 JLSSZOXRLIAFHQ-RJVYKLGNSA-N 407.580 2.374 0 1 HEAF C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CNC[C@@H]2CCCO2)cc1 4400457 YZUYHOIKXKAAFN-NUJGCVRESA-N 409.552 2.345 0 3 HEAF COCCCN1C(=O)[C@H](CC(=O)N2CCSCC2)[C@]2(C(=O)OC)CCCCC=C12 203464240 HICHRGRNYKPMOO-HRAATJIYSA-N 424.563 2.064 0 3 HEAF CCN1CCN(C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)CC1 20116496 KWULKAQLPSZFPZ-UHFFFAOYSA-N 401.507 2.452 0 1 HEAF Nc1ncnc2c([C@H]3N[C@@H](CSc4cccc5ccccc45)[C@@H](O)[C@@H]3O)c[nH]c12 26974390 UURMEAKLGNCNOH-XFHUWUJUSA-N 407.499 2.220 0 1 HEAF CCc1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(N)=O)cs1 82072516 QPDKWIDNMMSDKV-OAHLLOKOSA-N 418.519 2.386 0 1 HEAF C[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N[C@H]1CCCCNC1=O 82083103 LGZXFPRXRSJEOE-KSSFIOAISA-N 420.469 2.398 0 1 HEAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@@H](C)[C@@H]3CCC[C@@H](OC)C3)n2)CC1 82204181 OQPBBYAGCVKPQF-IPMKNSEASA-N 419.570 2.476 0 1 HEAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2ccc(CO)cc2)c1 148410608 NXTVGFGFUQUUQJ-UHFFFAOYSA-N 418.496 2.294 0 1 HEAF COCCN(C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 148495700 OEYMDHCVUDNMLR-HNNXBMFYSA-N 412.458 2.342 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4ccc5[nH]ccc5c4)nc23)N1 205050676 GLTVDFQETVKIQE-NVNXTCNLSA-N 416.401 2.153 0 1 HEAF COc1cc2c(c(O)c1OC)N(C(C)=O)[C@H]1CC[C@@]3(CCO)CCCN4CC[C@]21[C@H]43 238779571 OMPWESHJTWBIKE-VAFVZNMKSA-N 416.518 2.413 0 1 HEAF COC(=O)CCn1cc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cn1 962668165 OMOAVQCNCYSJDH-SIKLNZKXSA-N 408.458 2.182 0 1 HEAF COC(=O)[C@]1(CC(=O)c2cc(OC)ccc2OC)NCCc2c1c(C(C)C)nn2C 962911056 OGSJOKMTWZGSTE-JOCHJYFZSA-N 415.490 2.348 0 1 HEAF CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356555029 GRLPFWILTKZRMK-KIYOLDMBSA-N 406.519 2.143 0 1 HEAF CCCCN1C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N(CC)CC)=C1C 61921486 BHZDHUNXXQMEKF-SFHVURJKSA-N 408.587 2.235 0 3 HEAF CC1=CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CO[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O 13411502 RIUQIOHIZIJIQO-WXROFTSTSA-N 412.479 2.401 0 1 HEAF biogenic Nc1nc(N2CCN(c3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12 28373394 GMAFHXZPTSWJIV-UHFFFAOYSA-N 416.367 2.105 0 1 HEAF O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCCc2ccccc21 29311876 YGBQDZYXUTUTOQ-OALUTQOASA-N 410.470 2.485 0 1 HEAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CCc4ccccc4)C3)[C@H](C)[C@H]12 40465709 BOZCMJSHFCPRNB-IYTWNDGFSA-N 416.543 2.237 0 1 HEAF C[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN(C)C 82084027 DAVRIPPYUWDBIM-AWEZNQCLSA-N 406.508 2.126 0 1 HEAF Cc1ccc(NC(=O)C(=O)N[C@@H](c2nc(C)c(CO)s2)[C@@H]2CCCCN2)cc1F 84706999 IPFRGMSKCHSGJB-DOTOQJQBSA-N 420.510 2.329 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1 95797571 KVCHIEMZKOCUPX-JFIYKMOQSA-N 407.308 2.137 0 1 HEAF C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2cccc(F)c2F)n1 113943218 YNTTZXYWSIGFEL-SECBINFHSA-N 404.464 2.211 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(C)(O)CC2)CC1 117620176 FNCQYRGRROBAKF-IYBDPMFKSA-N 421.567 2.130 0 1 HEAF CO[C@@H]1[C@@H](OC(C)=O)[C@@H]2[C@@]3(C)C(=O)[C@H](O)C[C@H](C)[C@H]3C[C@H]3OC(=O)C[C@H]([C@H]1C)[C@@]23C 255281807 XTAVFXFXCFHNNF-GKTWPEGLSA-N 422.518 2.133 0 1 HEAF O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 299832039 JQCPZQKMFFCHNK-MLHJIOFPSA-N 422.503 2.114 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cccc(C(N)=O)c2[nH]1 586946173 ODTZJCJRVPAWHG-CYBMUJFWSA-N 414.487 2.095 0 1 HEAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC=C(CN1CCOCC1)[C@H]2CCC1=CCOC1=O 653764396 YMYZUHAPNSIJTE-LBDJIDRHSA-N 419.562 2.304 0 1 HEAF CN1CCN(c2ncc([C@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)s2)CC1 963224959 IVERSSHSXSWESN-MJGOQNOKSA-N 409.515 2.131 0 1 HEAF Cc1cc(O)nc(N2CCC3(CC2)N[C@H](C(=O)O)Cc2c3cnc3ccccc23)n1 963229307 JWAUOHQFPKXZLX-SFHVURJKSA-N 405.458 2.133 0 1 HEAF Cc1c(C(=O)N2CCC(F)(c3ccccn3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857609469 RRGZELAASMLKNU-UHFFFAOYSA-N 421.436 2.013 0 1 HEAF C[C@H](n1cnc2c(cnn2C)c1=O)C1(O)CCN(C(=O)C[C@@H](C)c2ccccc2)CC1 1857637217 VFZGEGYKHZBWLQ-SJORKVTESA-N 423.517 2.238 0 1 HEAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc2N1Cc1cccnc1 2356301851 GUIMSJQFJUBMSP-QFBILLFUSA-N 401.426 2.081 0 1 HEAF O=C1O[C@@H]2[C@@H]3[C@H]([C@@H]1C[C@H]2O)N(c1ccc(Cl)cc1)C(=S)N3Cc1ccccn1 2356834670 KDRPNONTKXPLLH-ADHGMGHFSA-N 415.902 2.386 0 1 HEAF COc1ccccc1N(C[C@H](O)Cn1ccnc1C)S(=O)(=O)c1ccccc1 895624 HZSKYPCMDGWLPC-QGZVFWFLSA-N 401.488 2.457 0 3 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 6535589 GJYCQHGTXMVIBG-MUGJNUQGSA-N 406.461 2.430 0 1 HEAF in-vivo Cc1cc(-c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)c(F)cc1F 13678564 AIIFWEAZXJDTSZ-UHFFFAOYSA-N 408.230 2.484 0 1 HEAF C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@H](N)Cc1ccccc1)C(=O)O 13807101 DCCFKHXJJKUJCT-IPELMVKDSA-N 418.430 2.233 0 1 HEAF C[C@H](c1ccccc1)N1C(=O)[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O 25433842 LXBYARRIGKIFQP-RDTXWAMCSA-N 417.462 2.224 0 1 HEAF biogenic CC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@@H]1CC(=O)NCCN1CCOCC1 25434153 HYFIICXYONDPBY-IAGOWNOFSA-N 422.957 2.062 0 1 HEAF biogenic COC[C@@H]1CO[C@H]([C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)O1 28254874 MUUNWNYWGBPUSL-JKBKZWBZSA-N 418.490 2.167 0 1 HEAF CCNC(=O)[C@H]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC 95879574 VWZVCDVDASQCPI-UWXXPFFGSA-N 407.514 2.138 0 1 HEAF CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1 95900726 ZQPIRYHZQRYESG-ZWVMGRIOSA-N 417.506 2.223 0 1 HEAF COc1ccc2nc(NC(=O)CNC(=O)CCNC(=O)c3ccccc3)sc2c1 149559241 LHPJZODIZZHUCK-UHFFFAOYSA-N 412.471 2.180 0 1 HEAF COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2cnn(C)c12 204336729 OTUAZNODVIDBQX-MGPUTAFESA-N 416.522 2.029 0 1 HEAF CC[C@@H]1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@H]2C[C@@H]1[C@@H](CO)C(=O)OC 238760401 YEEKWMLONOHGDC-QODLLSGVSA-N 400.475 2.348 0 1 HEAF Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)N1CCCCCC1)C(=O)O 473153078 YHDOFDDLYBMZPS-QGZVFWFLSA-N 412.490 2.453 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2nc(Cl)c[nH]c-2n1 586945248 DUFLMFILMUEYNQ-LLVKDONJSA-N 407.883 2.391 0 1 HEAF O=C(CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)Nc1nnc(-c2ccncc2)s1 587026463 XUDBMUZWNMHRKB-UHFFFAOYSA-N 421.442 2.379 0 1 HEAF O=C1C=C(C(F)(F)F)N[C@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)N1 587558009 UMHOKZGQSLRMRK-JLSDUUJJSA-N 406.316 2.214 0 1 HEAF COC(=O)Nc1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)[nH]c1=N 1857534872 UWHPZTDWPJAFCE-UHFFFAOYSA-N 414.426 2.310 0 1 HEAF O=C(c1ccc2c(c1)CS(=O)(=O)N2)N1CCc2nc(-c3ccccc3)nc(O)c2C1 1857580235 XRENRYGQQDHQAY-UHFFFAOYSA-N 422.466 2.303 0 1 HEAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)c3c(-c4ccccc4)noc3C)[C@H](O)[C@H]2O)n1 2356290509 VMQCIFRFTSSWNM-FHQLIMNDSA-N 423.469 2.273 0 1 HEAF CC(C)[C@@H]1NC(=O)[C@H](N)Cc2cn(c3ccccc23)C(=O)c2ccccc2NC1=O 2356477167 XTXKIFWLWZTQLN-XLIONFOSSA-N 404.470 2.293 0 1 HEAF CC(=O)O[C@@H]1C[C@H](c2nc(-c3cnccn3)no2)N(Cc2ccc(C(=O)O)cc2)C1 2356730222 PKGMLTALMLGMGE-NVXWUHKLSA-N 409.402 2.104 0 1 HEAF CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)NC[C@@H]1CCCN2CCCC[C@@H]12 2356733533 BYMDQAPSCKZZKI-LPHOPBHVSA-N 418.563 2.394 0 1 HEAF CC(=O)Nc1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)n2)cc1Cl 1344371 SRJBXPUBNLBNNQ-UHFFFAOYSA-N 414.809 2.319 0 3 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@H](O)[C@H]1C[C@H]3O 40164198 WGGZRKVUOFMQHM-VCELIZGUSA-N 424.578 2.420 0 1 HEAF endogenous,in-man O=C(NC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)O)c1ccsc1 42921074 XDMNWNNBFYGUJW-LLVKDONJSA-N 423.299 2.216 0 1 HEAF COCCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cccc(C)c2)n1 82160140 ZOWAGAXIGKNDKL-UHFFFAOYSA-N 411.506 2.205 0 1 HEAF O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cccnc32)CC1 84688102 SBDMNEFWICEEMT-UHFFFAOYSA-N 407.474 2.177 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC 95880706 YFGKVEYRJOGXON-SGLNWRHMSA-N 413.493 2.164 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC 95881012 PHPRYCIDGUIIQB-VRXWPRPYSA-N 413.493 2.164 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4ccnn4)C[C@H]3C2)n1 116823223 XYAAZLQAYAYEJT-IYBDPMFKSA-N 407.453 2.022 0 1 HEAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(O)nc(S)nc2[nH]1 586945649 KJLXZJWQXVUJIA-UHFFFAOYSA-N 409.474 2.147 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3ncc(Cl)cc3[nH]2)n1 587185661 MHUQDYYQRBWPJY-UHFFFAOYSA-N 403.567 2.164 0 1 HEAF CCOC(=O)C[C@@]1(CN(C)C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705084 JJICJGIREKPDIW-PBHICJAKSA-N 406.376 2.154 0 1 HEAF CCOc1n[nH]c2cc(NC(=O)N[C@H](C(=O)N(C)C)c3ccc(F)cc3)ncc12 1772579682 ABUGBYHSTAYBEX-INIZCTEOSA-N 400.414 2.447 0 1 HEAF CC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NC(C)C 2356305314 GEQKVLGOILDAKM-FBSXQAIQSA-N 423.579 2.432 0 1 HEAF O=C(Nc1ccccc1)N1C[C@H]2COCCN2C2(C1)CN(C(=O)c1ccccc1)C2 2356682869 XIBQNYAQAVTDMR-FQEVSTJZSA-N 406.486 2.130 0 1 HEAF CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCO[C@H](CF)C5)c1c4n23 598136 PHYLUFIYANLQSE-SNVBAGLBSA-N 421.425 2.476 0 1 HEAF C[C@@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1 766712 VCHKZRLEEQZFCQ-HUUCEWRRSA-N 414.531 2.320 0 1 HEAF COc1ccc(C(=O)N2CCN(C(=O)[C@H]3CC(Cc4ccccc4)=NO3)CC2)cc1 12453169 SDSQNXJGYVTKSP-OAQYLSRUSA-N 407.470 2.367 0 1 HEAF C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O 13599912 OLMPXRUAQBIBRA-HZZCBIDNSA-N 402.491 2.152 0 1 HEAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(NC(C)=O)cc2)ccc1=O 25434801 OJLJRZNNXUSERX-AEFFLSMTSA-N 409.486 2.456 0 1 HEAF biogenic CC1([C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](N)[C@H]2/C=C/c2ccccc2)OCCO1 28713316 QVDVNKDWZYLKTE-PVLSANPWSA-N 422.481 2.113 0 1 HEAF COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)n2)cc1 73224850 TZBDAFOOHPUTMI-DLBZAZTESA-N 404.386 2.239 0 1 HEAF CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(N)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95852431 XRGBJGDCXQTJDT-BIZBXSGISA-N 407.555 2.284 0 1 HEAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1cccc(F)c1 95906629 NHNXJUORNMSYKZ-AQNXPRMDSA-N 413.449 2.338 0 1 HEAF Cc1cnc(NC(=O)C2=C(O)c3c(c4ccccc4n3C)S(=O)(=O)N2C)s1 101374781 FKTVWTYSHBGNLG-UHFFFAOYSA-N 404.473 2.443 0 1 HEAF O=C(c1c(C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-])N1CCN(c2ccccc2)CC1 102893389 SDFPQVNJQWCROM-UHFFFAOYSA-N 418.375 2.088 0 1 HEAF CC[C@H](C)NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc12 142854239 BIHPSIJLSNCHEV-KGLIPLIRSA-N 405.520 2.477 0 1 HEAF O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 167112572 DPYSLIVYMLJDEA-HNNXBMFYSA-N 413.499 2.399 0 1 HEAF COc1cc(Cl)cnc1OC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 207315318 HLIPTMIGPIEMRV-UHFFFAOYSA-N 400.888 2.316 0 1 HEAF Cn1ccc(C(=O)Nc2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)n1 219744677 OJTORCHWEVNHNC-FQEVSTJZSA-N 406.486 2.470 0 1 HEAF CC(=O)O[C@@H]1C[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@@H](C)O)[C@@]12C 255200274 BMUPLYDTXFLFBT-CVLBFRGBSA-N 410.551 2.158 0 1 HEAF CCC[C@@H](O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 299811276 BJDOEQCQNLBDBQ-IUGMMTSZSA-N 403.475 2.060 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(N)=O)cc2[nH]1 586946916 VSQWRJNMNFFCGQ-AWEZNQCLSA-N 414.487 2.095 0 1 HEAF Brc1c[nH]c2nc(-c3nccnc3I)nc-2n1 587186861 XIIAHCORFCQGHT-UHFFFAOYSA-N 402.981 2.129 0 1 HEAF COC(=O)[C@H]1CC(=O)[C@H](C(=O)OC)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522877 IHVSELMXUIXQCU-XCGNWRKASA-N 400.427 2.211 0 1 HEAF Cc1nc(NC(=O)CN)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1 1857759152 LGCDOKUYTBKXFW-UHFFFAOYSA-N 403.489 2.212 0 1 HEAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@@H](C)C[C@H]2OC(=O)C=C(C)C)OC1=O 2356424023 OAZWWLIYVVFMRD-XUUAMCLZSA-N 420.458 2.462 0 1 HEAF O=C(N[C@H]1CN(Cc2ccc(CO)o2)CCC[C@H]1O)c1ccc(OCC2CC2)cc1 2356850193 QAJRNZRGWDARDA-FCHUYYIVSA-N 414.502 2.316 0 1 HEAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21 2456155 WARNLUCAHADWDF-UHFFFAOYSA-N 410.293 2.232 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2cccc(OC(F)(F)F)c2)C1 61927828 MBJGEYVPRHDTPY-MRXNPFEDSA-N 422.425 2.293 0 3 HEAF Cc1ccc(S(=O)(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 199475582 VZGMNIGNQQMDNG-UHFFFAOYSA-N 414.531 2.253 0 3 HEAF O=C(N[C@@H](CCN1C(=O)C=CC1=O)C(=O)OCc1ccccc1)OCc1ccccc1 28818731 VMGQMFVQTSCILH-IBGZPJMESA-N 422.437 2.340 0 1 HEAF O=P(O)(O)C(Nc1cc(-c2ccc(OC3CC3)cc2)ccn1)P(=O)(O)O 84730375 MYPRZOLXSMRMEV-UHFFFAOYSA-N 400.264 2.341 0 1 HEAF in-vitro CC(C)[C@@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@H]3c3cncc(F)c3)nc12 165183864 LYGAZBUPOLXLRE-MSOLQXFVSA-N 412.469 2.352 0 1 HEAF CC(C)NC(=O)c1cnn2ccc(N3[C@@H](c4cncc(F)c4)CC[C@@]3(C)CO)nc12 169704284 DYTJJBIQSYEXQH-UTKZUKDTSA-N 412.469 2.494 0 1 HEAF O=C(Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12)c1ccno1 621478203 HPYMGFABJKGAMV-UHFFFAOYSA-N 418.413 2.426 0 1 HEAF CCS(=O)(=O)N[C@@H](c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)C1CC1 1772584112 OKLDOUXMTDOVAR-GOSISDBHSA-N 415.519 2.365 0 1 HEAF COc1cc(CC[C@@H](O)C[C@H](O)CCc2cc(OC)c(O)c(OCO)c2)ccc1O 2356355360 FDZHRHLQQOIRKM-IAGOWNOFSA-N 422.474 2.121 0 1 HEAF COc1cc(C(=O)[C@@H](CO)Oc2c(OC)cc(C=CCO)cc2OC)ccc1O 2356488689 WUTBSKOEBJLHDN-LJQANCHMSA-N 404.415 2.046 0 1 HEAF CCN(CC)C[C@@H](C)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 4676279 BFKISXYSRGTYFW-RBUKOAKNSA-N 409.596 2.490 0 1 HEAF C=C(C)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 15158954 QGSLMVGRLUHZPH-DQLGPHAMSA-N 402.399 2.056 0 1 HEAF biogenic CCCN1C(=O)[C@H]2[C@@H](CCN2C(=O)CCCC(=O)O)N(Cc2cccs2)C1=O 25410148 GHTPRTRUDJRKKI-RHSMWYFYSA-N 407.492 2.147 0 1 HEAF biogenic CN(C)c1ncnc2c1ncn2Cc1cccc(NC(=O)[C@H](N)Cc2ccccc2)c1 26163191 QEWGXGHHWKBXQX-LJQANCHMSA-N 415.501 2.449 0 1 HEAF CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27099741 ODIICCQEAZXXEI-IAGOWNOFSA-N 406.479 2.355 0 1 HEAF C[C@H]1O[C@@H](CNO)C(=S)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@@H]1C 28713813 WRTVMPQUJJYFOB-XNJGSVPQSA-N 423.516 2.347 0 1 HEAF investigational CC[C@H](C)[C@@H](N)C(=O)N1[C@H](C(=O)NCc2ccc(C(=N)N)cc2)C[C@@H]2CCCC[C@@H]21 28903447 MZMSGGBRLFYWOG-QOOKETHRSA-N 413.566 2.120 0 1 HEAF O=C1CC2(CCCC2)CC(=O)N1CC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 29414326 NQHMSQVTDDHBHN-HXUWFJFHSA-N 417.525 2.408 0 1 HEAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 82198572 ZHDZEEIJVYTPGV-YRAJCXNYSA-N 402.535 2.459 0 1 HEAF COC[C@H](C)Nc1ncc(C)c(C2=CN=C(C(=O)N[C@H](CO)c3ccccc3)C2)n1 87613007 LWJYRJHKYXCIMW-HNAYVOBHSA-N 409.490 2.267 0 1 HEAF CCN(Cc1cccnc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 95559935 QTOFQYFSFBFQKX-UHFFFAOYSA-N 402.458 2.241 0 1 HEAF CNC(=O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1 95593373 FLVOSAJRGQTWNH-UHFFFAOYSA-N 416.485 2.429 0 1 HEAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2 95661391 MSANHVRCNCEZEY-IFXJQAMLSA-N 404.511 2.093 0 1 HEAF Cc1ccc(S(=O)(=O)NC2CCN(Cc3ccc(OCCO)cc3)CC2)cc1 95784178 NKMDNBCUOFDWCR-UHFFFAOYSA-N 404.532 2.309 0 1 HEAF COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)cc3)[C@H](CO)O2)nn1 95905453 HIHWXLFRYPXEJL-SQNIBIBYSA-N 423.901 2.198 0 1 HEAF Cc1cccc(CNc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205029102 SNCYZHGEYUXPSO-PXNMLYILSA-N 403.446 2.404 0 1 HEAF C=CC1=C[C@@H]2[C@@H]3O[C@]4(CC[C@H](O4)[C@@H](C)C[C@@H](O)C3=O)C[C@H](O)C3=NCC[C@@]32CC1 205851811 JYQBXOZZPLFICX-CPWUQFAPSA-N 401.503 2.335 0 1 HEAF CCn1nc(C)c([C@]2(CC(=O)C(=O)OC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587431734 LZHUAAQPSPXDEU-IVZQSRNASA-N 412.442 2.304 0 1 HEAF CC1=C[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)CC[C@H](O)C(=O)CC1 1857760825 WXSOPQHIBDVTDR-VPVFRQOESA-N 417.546 2.338 0 1 HEAF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](O)C2=C[C@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 2356479621 XDZLKLVDXRPOQO-PBFRCRDASA-N 424.534 2.115 0 1 HEAF CNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1 3782327 INTOODKEGFGVES-JTQLQIEISA-N 416.478 2.347 0 1 HEAF O=C(C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1)N1CCCCCC1 6749031 VOFJZQNIUHAHNH-UHFFFAOYSA-N 417.531 2.331 0 1 HEAF C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1C 13889839 LYGJAQLWHYPFBZ-SNVBAGLBSA-N 416.478 2.442 0 1 HEAF O=C(NCCO)c1cn(-c2ccc(O)cc2)c2cc(-c3ccncc3)ccc2c1=O 27306134 KIQMMIYHEGWFCJ-UHFFFAOYSA-N 401.422 2.480 0 1 HEAF COC[C@H](O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 28134235 SPATVCDORUQLRS-MRXNPFEDSA-N 407.898 2.330 0 1 HEAF O=c1c2ccccc2nnn1OCCN1CCN(c2cccc3ccccc23)CC1 71295800 GTEJVFXEOPITIQ-UHFFFAOYSA-N 401.470 2.196 0 1 HEAF CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(N)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95853860 XRGBJGDCXQTJDT-BZLDKRAPSA-N 407.555 2.284 0 1 HEAF COC(=O)c1cc(Br)cnc1N1CCC(N[C@@H]2CCC[C@H](O)C2)CC1 169303555 JBHZRUGDBNFWSA-CABCVRRESA-N 412.328 2.493 0 1 HEAF Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1C#N 205028716 SHIXOIATWPAJRU-APSNUPSMSA-N 414.429 2.408 0 1 HEAF COC(=O)[C@@H]1[C@@H]2N3CCC[C@@]24CC[C@@]12N(C(=O)OC)c1ccccc1[C@]2(CC3)C4=O 238777701 HDHSIDMPAOUGRJ-FIVLCTCKSA-N 410.470 2.270 0 1 HEAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299885692 VVMVJZXHNDABQD-JUTRNTEISA-N 419.566 2.256 0 1 HEAF CCOc1cc2c(cc1[C@H]1c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N31)CCC2 963221812 OPGXOXIGQMPBCQ-WFXMLNOXSA-N 406.486 2.144 0 1 HEAF COc1ccc(CCO[C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1 1772609398 KGDIZRLADJJTLC-OAHLLOKOSA-N 419.445 2.498 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC[C@](C)(O)[C@H]3[C@@]23OC(=O)C(COC(C)=O)=C13 2356425843 UCCJXVBWHJHRCN-LSJAWVSZSA-N 404.459 2.221 0 1 HEAF CCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)[C@H](O)[C@H]3[C@](C)(C(=O)OC)[C@@H](O)CC[C@]23C)[C@H]1C 2356540430 XNWMGVQQWDGSEE-OKNXKMPSSA-N 422.518 2.038 0 1 HEAF C[C@]1(O)CCN(S(C)(=O)=O)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356585264 KFFHJJXUWNKWSP-RYRKJORJSA-N 412.508 2.143 0 1 HEAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@H](NCC4CCCCC4)CO[C@@H]32)cc1 2356859612 SWGNRLIMILJWDL-XRXFAXGQSA-N 412.538 2.283 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(c2ccccc2Cl)CC1 101499799 QMTGJEPACBJRHG-HZVDNRATSA-N 413.905 2.186 0 3 HEAF CS(=O)(=O)c1nc(-c2cc3c(c(S(C)(=O)=O)n2)CCC3)cc2c1CCCC2 5582919 NEOZMSIJMYBJTJ-UHFFFAOYSA-N 406.529 2.318 0 1 HEAF COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 6626574 XSEXMNPEFWBCOD-CABCVRRESA-N 420.469 2.174 0 1 HEAF biogenic CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@H](CC(=O)O)C(=O)CF 28456395 ZGUUPIWTVPBZTL-CJNGLKHVSA-N 416.833 2.089 0 1 HEAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc4c(CO)csc4s3)[C@H](C)[C@H]12 29218492 BUYXSZJYKNBUJZ-LTNPLRIYSA-N 412.514 2.096 0 1 HEAF CCOC(=O)O[C@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@@H]1OC(=O)OCC)[C@@H]34 66075901 UNMJGBBNAXNDJT-SSDAWUQTSA-N 424.494 2.175 0 1 HEAF O=C1c2nc3ccccc3cc2CN1C[C@H](O)CN1CCN(c2ccccc2)CC1 71294486 JPPUBLNFFZSXFX-OAQYLSRUSA-N 402.498 2.374 0 1 HEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1CC 95879444 BFUPSAPHBJUBDA-RMVXJAJNSA-N 413.493 2.164 0 1 HEAF C/C=C/C(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1 205786989 IPEOUKRUQUAFKV-HWKANZROSA-N 413.522 2.096 0 1 HEAF O=C(O)C1=C(Cl)CS[C@@H]2[C@H](N=c3ccn(Cc4ccccc4)cc3)C(=O)N12 377807257 HKSUEZXGCBGPQL-CRAIPNDOSA-N 401.875 2.256 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(=N)N)cc2[nH]1 586945706 KNDYTXXLZVCHCM-AWEZNQCLSA-N 413.503 2.280 0 1 HEAF Nc1nc(O)c2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2n1 586961280 QXQUUCGZAMIKRL-UBHSHLNASA-N 414.491 2.335 0 1 HEAF COc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(Cl)n1 587084349 ZOIBHMDGZGIGCV-UHFFFAOYSA-N 415.881 2.037 0 1 HEAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438483 PJPDYEYKHIPDMY-YTZAWJCFSA-N 421.449 2.403 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760464 KEYFMBPKUYPIJA-MYFIVHGGSA-N 413.287 2.359 0 1 HEAF CCOc1n[nH]c2cc(NC(=O)N[C@H](CS(C)(=O)=O)c3ccccc3)ncc12 1772600664 RDPBYYQZVLWOCK-OAHLLOKOSA-N 403.464 2.264 0 1 HEAF Cc1c(C(=O)NC2CCCC2)ccc2ccc(N3CCN(S(C)(=O)=O)CC3)n12 1772601676 QHKPFZVPXMLLCL-UHFFFAOYSA-N 404.536 2.002 0 1 HEAF O=C(NCc1ncccc1F)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1 1857617445 BTHINCYFGXYZIK-UHFFFAOYSA-N 407.453 2.056 0 1 HEAF Cc1csc(NC(=O)[C@@H]2CCC[C@H](NC(=O)c3cccnc3)CN(C)C(=O)C2)n1 2356302038 KKTIOTKFTRAKAN-ZBFHGGJFSA-N 415.519 2.232 0 1 HEAF CCOC(=O)[C@H]1CCCN(C(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1 4111152 XAKFOJXYPSNSGR-INIZCTEOSA-N 407.898 2.379 0 3 HEAF CCc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 5010421 BIBZZOWIKNRUDN-UHFFFAOYSA-N 401.488 2.441 0 3 HEAF O=C1NCC[C@@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 29129557 RRTRJVXDFLYFDD-HNNXBMFYSA-N 408.863 2.148 0 1 HEAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1 95900252 ZXIOEXCQTCPDNZ-TXDFXGTJSA-N 402.491 2.336 0 1 HEAF O=S(=O)(c1ccccc1F)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cncnc2)cc1 100108572 PSPRAYJRKITFGY-KXTWHKPSSA-N 410.474 2.411 0 1 HEAF CCCC[C@@H](NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1)C(=O)C(N)=O 114056919 PUIBUGKARJIONT-GOSISDBHSA-N 405.458 2.277 0 1 HEAF N[C@H](Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)c1ccc(Br)cc1F 587145510 ZSOMKYXEXGSWIM-GFCCVEGCSA-N 413.272 2.354 0 1 HEAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1 59814054 YJBJHCHLDSUXCD-SICOMBFOSA-N 424.567 2.365 0 3 HEAF Cn1c(C2CCC2)nc2cc(C(=O)NC(C)(C)CO)cc(NC(=O)[C@@H]3CCCO3)c21 12099343 QKEAZLRDJRAFNZ-KRWDZBQOSA-N 414.506 2.459 0 1 HEAF COc1ccc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)[nH]c2c1 13863030 GWTJWBBBBACSBB-MGPUTAFESA-N 421.497 2.369 0 1 HEAF CCCn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(CCC)c1=O 40845408 SIHIKPJYUGIIGL-UHFFFAOYSA-N 405.476 2.087 0 1 HEAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)CC)cc3C(=O)N2C)O1 95888530 JWBCIEOVXCHXNN-WDYCEAGBSA-N 417.506 2.332 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(C)c4-n4ccnn4)C[C@@H]32)n1 116824749 RHFCEWQBBZIMDX-HKUYNNGSSA-N 403.490 2.333 0 1 HEAF COCCN(C[C@@H](O)Cn1c2ccc(F)cc2c2ccc(F)cc21)S(C)(=O)=O 148559666 UAQMAYRIIFVPOQ-OAHLLOKOSA-N 412.458 2.342 0 1 HEAF COc1cccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205012535 BOPJPRDVSOJKEO-CHHVJCJISA-N 405.418 2.236 0 1 HEAF O=C1[C@H]2[C@H]3CC[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1)[C@@H]1CC[C@@H]31 253696971 PJULOFHLHHETAD-OUCVULTDSA-N 423.561 2.046 0 1 HEAF C[C@@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 473089967 UEKUFDWZQCEMIT-QHCPKHFHSA-N 409.461 2.191 0 1 HEAF Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC[C@H](N)C4)cc32)c(F)cc1F 3825368 LSMXHEVQBUYMAJ-VIFPVBQESA-N 418.375 2.226 0 1 HEAF COc1cc2[nH]c(=O)n(CCCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OC 4792559 HGFQMTGVQYMOSY-UHFFFAOYSA-N 423.469 2.072 0 1 HEAF COc1cccc(/C=C/[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1COC(C)=O 34585031 GCDQETDWVLVHRS-RLPMTHMVSA-N 406.431 2.422 0 1 HEAF Cn1cnc(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)c1 73164441 QDCVVHLXWOVDEA-UHFFFAOYSA-N 406.537 2.499 0 1 HEAF O=C(O)[C@@H]1CSc2c(-c3cccnc3)c(Cn3nnc4ccccc43)cc(=O)n21 84714731 LIYPYUOYYROXNE-INIZCTEOSA-N 405.439 2.435 0 1 HEAF CC1(C)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O 85593585 PGUDJUZHDACRHE-IEBWSBKVSA-N 400.383 2.066 0 1 HEAF biogenic,in-vitro Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)Nc2ccccc2)O[C@@H]1CO 95904650 SIFFKIXAGPELPO-IXDOHACOSA-N 400.435 2.126 0 1 HEAF COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCN(C)CC1)C3)C(=O)N2 96272949 AVQNZSIEXOYAGE-UNOMPAQXSA-N 421.501 2.242 0 1 HEAF CC(=O)Nc1cccc(CN2Cc3c([nH]c4cc(-c5ccco5)nn4c3=O)C2=O)c1 101137761 SUTNAJWMQOEALI-UHFFFAOYSA-N 403.398 2.397 0 1 HEAF CO[C@@H](C)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142889384 ZKGGBGUHHLWFKC-YJBOKZPZSA-N 400.475 2.228 0 1 HEAF CCO[C@@H]1C=C(COC(=O)c2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1O 238733613 RYEOZIABHQCJNZ-CGXNFDGLSA-N 412.438 2.136 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(S(=O)(=O)N(C)C)cn2)N1 587838315 BOHBMDLGPLPNRB-BJOHPYRUSA-N 417.304 2.063 0 1 HEAF COC(=O)C[C@]1(c2cncnc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697825 BHQWVRMUFKOCBW-WMLDXEAASA-N 413.327 2.040 0 1 HEAF Cc1ccc(-n2cc(-c3cccc(NS(=O)(=O)c4cnc(O)nc4O)c3)nn2)cc1 1857567076 QDRKIACQXGJFKT-UHFFFAOYSA-N 424.442 2.245 0 1 HEAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)OC)[C@]12C 2356506270 HISOTZBJBWJNJY-MZTRBVECSA-N 409.523 2.234 0 1 HEAF COC(=O)c1ccc(CN2CCC[C@@H](C(=O)Nc3cccc(-n4cnnn4)c3)C2)cc1 15065493 DCWSRBKAKFWBBE-GOSISDBHSA-N 420.473 2.300 0 3 HEAF CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cnccn2)C1 4547372 FTERJJZNWZPXFR-QUCCMNQESA-N 412.490 2.072 0 1 HEAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCNCC3)co2)cc1 82069084 TWOGHVYWWNVOIY-FQEVSTJZSA-N 418.497 2.423 0 1 HEAF O=C(CN1CCCCC1)N1CCc2[nH]c(-c3cc4cc(F)ccc4[nH]c3=O)nc2C1 84617674 XUYMGIXNPAOATI-UHFFFAOYSA-N 409.465 2.428 0 1 HEAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2S(=O)(=O)C(F)(F)F 100733337 SQNFONLCAXSCLZ-YIYPIFLZSA-N 421.393 2.088 0 1 HEAF O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1 217060198 QIKOHWUMCGCIPR-OAQYLSRUSA-N 410.514 2.393 0 1 HEAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@H](C)O 2356453574 CNEADBPJIPHAPD-MCFHOHQTSA-N 403.475 2.060 0 1 HEAF COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21 61947304 KJKUAWPUDSYAHY-INIZCTEOSA-N 411.462 2.109 0 3 HEAF CCC(CC)[C@@H](C(=O)NCc1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 199245960 BRBNGQIMJGZPRQ-SFTDATJTSA-N 401.551 2.431 0 3 HEAF C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 26469742 LZLPFPCKKKILRV-SNVBAGLBSA-N 418.375 2.299 0 1 HEAF N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)CC12CC2 28386123 YXLWQXANAZUVDH-LJQANCHMSA-N 409.417 2.461 0 1 HEAF CNC(=O)[C@H](Sc1nnc(-c2c(C)nn(C)c2SC)s1)c1csnn1 40753551 YEUGFRLSTWFJCO-SECBINFHSA-N 413.579 2.400 0 1 HEAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CC5)CC(=O)N4[C@H]3CO)cc2)c1 95797487 RRLZFIWWQYDBIR-FUPPJEDESA-N 406.482 2.270 0 1 HEAF O=C(Nc1nnn[nH]1)C(c1coc2ccccc2c1=O)c1coc2ccccc2c1=O 169318379 DRQMCURYPIDBST-UHFFFAOYSA-N 415.365 2.183 0 1 HEAF CCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl 473082812 LIZHPAXYCBZWTR-HNNXBMFYSA-N 401.854 2.392 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@](Cc3ccncc3)(c3cccs3)N2C(=O)[C@@H]2CCCN12 963224702 SVOGPVJSXOBWCH-HOIFWPIMSA-N 419.510 2.110 0 1 HEAF Cc1c(C(=O)N2CCC3(CC2)CC(F)(F)C3)cnn1-c1nc(=O)c2cccn2[nH]1 1857575467 FAXJRUVRKVEZNJ-UHFFFAOYSA-N 402.405 2.168 0 1 HEAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@H]1O 2356530607 GYYWZYOPWBISIL-UDGUXPGLSA-N 414.550 2.313 0 1 HEAF CC[C@@](O)(C(=O)O)c1cc2n(c(=O)c1COC(C)=O)Cc1cc3ccccc3nc1-2 579158 ZXQLECPLGKEUQV-QFIPXVFZSA-N 408.410 2.171 0 1 HEAF biogenic CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(Cl)cn1)N1Cc2ccccc2C1=O 6874845 NOLOMNPPASCLMY-OAHLLOKOSA-N 407.879 2.133 0 1 HEAF O=C(O)CCN1CCC(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 13440598 MHVOJKFXMPOUON-UHFFFAOYSA-N 400.523 2.087 0 1 HEAF O=C(O)CCc1cc(CCNS(=O)(=O)N2CCCC2)cc(Cc2cccnc2)c1 13765930 BSTJPYNZDQCBNL-UHFFFAOYSA-N 417.531 2.162 0 1 HEAF O=C(CO)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 72283493 IWENRSIKXBDZOT-GEMWVAGXSA-N 402.487 2.227 0 1 HEAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@@H]1C 100022854 MPGORJYRMXJNDU-XYGCICOMSA-N 420.443 2.132 0 1 HEAF C[C@H](C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3 101111654 BPEXEDGEGUHCBA-WXMKGEKZSA-N 412.530 2.260 0 1 HEAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N)CC3)c1 167734879 MDJYSAAOZSBRQK-SFTDATJTSA-N 410.543 2.498 0 1 HEAF C=CC(=O)Nc1cccc(CN=c2[nH]c(N[C@H]3CCN(C(C)=O)C3)ncc2Cl)c1 473100678 JMAULYQQXNBHEK-INIZCTEOSA-N 414.897 2.321 0 1 HEAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@H]3COCCO3)[nH]c2c1 586911062 VBHXVELXJXCJRO-ZDUSSCGKSA-N 403.460 2.330 0 1 HEAF O=C(O)c1nn(Cc2nc3cncc(Cl)c3[nH]2)cc1I 587184839 GENVGNGEGIXDFY-UHFFFAOYSA-N 403.567 2.159 0 1 HEAF CC(=O)[C@@H]1C(=O)N2CCCc3cccc(c32)[C@@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963033063 WSOKRFVYGPKJFO-ZYBREQRGSA-N 415.493 2.482 0 1 HEAF CS(=O)(=O)N1CCN(C(=O)CCSc2nc3cc(Cl)ccc3o2)CC1 1857565524 YUIFNBSFWZVONH-UHFFFAOYSA-N 403.913 2.067 0 1 HEAF O=C(NCc1cc2ccccc2o1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1 45337262 LRRAUDSVXJEODP-HMXCVIKNSA-N 408.454 2.135 0 1 HEAF CS(=O)(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1 71318114 MODZAOBMSGGCOW-UHFFFAOYSA-N 408.871 2.245 0 1 HEAF COCCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208932 RLYXZGYPGUDSSE-LJQANCHMSA-N 422.485 2.292 0 1 HEAF CCCN1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CO 95880776 YRELCQRUOXLLPE-LMCOJAPRSA-N 400.450 2.201 0 1 HEAF Cn1cnc(S(=O)(=O)N2CCc3ccc([C@@H](CN)Cc4ccccc4)cc3C2)c1 114243934 MQKGQXOJHAOIEO-HXUWFJFHSA-N 410.543 2.452 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(C)c(C)nc4-n4ccnn4)C[C@@H]32)n1 116825229 FTOSJNYBIZILBH-HKUYNNGSSA-N 418.505 2.037 0 1 HEAF CCCCc1ccc(Nc2nc(N)c3ccn([C@@H]4C[C@@H](CO)[C@@H](O)[C@@H]4O)c3n2)cc1 169366539 HKUYFUJIZVTTMR-JEDBISTDSA-N 411.506 2.375 0 1 HEAF CCc1cc(Br)ccc1S(=O)(=O)NC[C@H](O)CN1C[C@H](C)C[C@H]1C 253659859 KAXSUUHPVKUEOE-IOASZLSFSA-N 419.385 2.381 0 1 HEAF COc1cc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)ccc1O 2356735374 QWXUYXBTNJKCBY-TWIYPKMFSA-N 400.383 2.106 0 1 HEAF Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21 919806 KXZZKHCXOBNMEU-UHFFFAOYSA-N 405.487 2.290 0 3 HEAF CCCN1CCN(CCCNC(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)CC1 20137382 GSAUXBCZKOVREX-UHFFFAOYSA-N 423.561 2.178 0 1 HEAF O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)Nc2ccccc2)c1=O 25219194 TVPDSFNEJROSHQ-CABCVRRESA-N 424.457 2.303 0 1 HEAF biogenic C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 28021049 AHYHTSYNOHNUSH-GBBGEASQSA-N 402.491 2.295 0 1 HEAF CCO[C@H]1CC[C@H]2CCCC[C@@H]2[C@@H]1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 28755453 KYJDIEHLKHQFIJ-NCUROGCQSA-N 424.563 2.240 0 1 HEAF COc1ccc(CCOC(=O)CCNC[C@H](O)COc2ccccc2)cc1OC 29206381 XGNZYEDDYSKZHR-SFHVURJKSA-N 403.475 2.209 0 1 HEAF COc1cc2c(cc1OC)[C@H]1CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N1CC2 73219437 KEIKJBPJRYYIOW-GOSISDBHSA-N 416.499 2.143 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)OCCN(C)C)cs2)c1 82085804 VWVFIIOUMLYQRY-UHFFFAOYSA-N 407.492 2.004 0 1 HEAF C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 82157788 ORAKRBLBWOVZSD-JTQLQIEISA-N 401.398 2.073 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95797569 KVCHIEMZKOCUPX-JZXOWHBKSA-N 407.308 2.137 0 1 HEAF Cn1cnc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccccc3F)cc2)c1 100092515 OYZJYDOJYWPHNE-KXTWHKPSSA-N 412.490 2.355 0 1 HEAF CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 100122558 NFWIPWDVLUFCCY-AKFKNWHVSA-N 408.546 2.061 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1C[C@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116823769 PBCULYFYQCLGFO-IAGOWNOFSA-N 411.469 2.419 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]3C2)n1 116823970 OANNWSODDZUOAK-HZPDHXFCSA-N 407.453 2.022 0 1 HEAF O=C(/C=C\c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)Nc1ccccc1 587243534 FUJAEFLKTQFKIG-HJWRWDBZSA-N 412.471 2.236 0 1 HEAF COC(=O)/C=C/CCNC(=O)[C@H]1CCCN(C(=O)c2cc3cc(F)ccc3[nH]2)C1 621477729 WVIZVGGABIAXIM-XCVZWFEFSA-N 401.438 2.395 0 1 HEAF CC(C)N(C)S(=O)(=O)c1cc(-c2nnc(O)n2-c2ccccc2F)c(O)cc1O 1772602109 CTHMRJYHFQZMQB-UHFFFAOYSA-N 422.438 2.219 0 1 HEAF CC=C1CN[C@H]2C[C@H]1[C@](COC(C)=O)(C(=O)OC)[C@@]13CCO[C@@]21Nc1ccccc13 2356543675 QUJPMVSZRHRLJT-HTKBXHQZSA-N 412.486 2.127 0 1 HEAF COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1 12479600 XTHPIUQXBFJMIS-WMLDXEAASA-N 416.474 2.319 0 3 HEAF COCCCN[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 2487592 BWJCRIYFOLKMSR-ZWKOTPCHSA-N 403.523 2.313 0 1 HEAF CCOC(=O)[C@H](C)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45299908 FHRYYSIAHVWLAU-NSHDSACASA-N 416.405 2.247 0 1 HEAF O=C(NCCc1ccccc1Cl)c1cc(-c2n[nH]c(=O)[nH]c2=O)ccc1Cl 72179527 WKCFNVNXXJWGJI-UHFFFAOYSA-N 405.241 2.405 0 1 HEAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891932 WWXWQLOKDCUCLW-KYJSFNMBSA-N 419.478 2.160 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(OC)c4)CC3)n2)c1 118585045 OTGWIJCNAZHFCL-UHFFFAOYSA-N 419.489 2.310 0 1 HEAF CN1[C@@H]2C3[C@H]4N(C)[C@@H]5C([C@@H](c6ccccc6)C24CO)[C@@H]1C5(CO)[C@H]3c1ccccc1 169366439 WZSQMXOEDSPYOP-MJDMTELDSA-N 402.538 2.150 0 1 HEAF COc1ccc2cccc(OCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2n1 218912645 UGLJLGAPPPJZLG-FQEVSTJZSA-N 421.497 2.158 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)O2 587408684 HRJAMLSEEYLKDA-KRWDZBQOSA-N 424.500 2.009 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587821466 IHFLUTQQJMJIOF-DYBLOJMWSA-N 422.250 2.252 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc3c(c2)OCO3)(C(O)O)N1 587833960 JGJQPPIQXBMDJE-LZVRBXCZSA-N 410.239 2.405 0 1 HEAF Cc1ccccc1C[C@]1(C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963209483 XKQFWVKICUOONL-TWOQFEAHSA-N 418.419 2.476 0 1 HEAF CN(C)c1ccc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)cn1 1857540362 MWSSUBYQZDSKIA-GOSISDBHSA-N 424.427 2.347 0 1 HEAF N=c1[nH]c(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)nc3)ccc2Cl)co1 1857577594 SMVGWVVJRKDXHQ-UHFFFAOYSA-N 412.881 2.460 0 1 HEAF O=C(Nc1ccc(F)cc1F)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@H]1O 2356296253 KTYZKHIROMQOPR-GFEQUFNTSA-N 416.384 2.162 0 1 HEAF Cc1onc(-c2ccccc2)c1C(=O)N1CC[C@@](C)(C(=O)NS(=O)(=O)C2CC2)C1 61926284 SNNASCGRHBDWIB-HXUWFJFHSA-N 417.487 2.111 0 3 HEAF COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H](CC(=O)O)[C@H]([C@@H]1N2)[C@H]5C[C@H]43 253651369 RJTMEFDVTNQHTN-VLTSECPOSA-N 412.486 2.260 0 3 HEAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3ccco3)C2)cc1 4547883 VEGJLOOJVJTCST-RBUKOAKNSA-N 414.502 2.486 0 1 HEAF CSCC(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1 25208244 RJKGNOPDZBGWEC-SFHVURJKSA-N 413.474 2.461 0 1 HEAF biogenic CC(=O)NC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2N=C(c3ccccc3)O[C@@H]12 31871652 IJALMPVDHVOPOK-YYGBOFOUSA-N 408.454 2.218 0 1 HEAF CCOC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(C(=O)O)c(=O)n2ccccc12 66066457 HUXMBTUWOTWSIL-HXUWFJFHSA-N 406.438 2.488 0 1 HEAF O=C(c1ccccc1F)N1C[C@@H]2O[C@@H](CNS(=O)(=O)c3ccccc3)CC[C@@H]21 95864439 FSHQULKONRCQCF-CCKFTAQKSA-N 404.463 2.176 0 1 HEAF CCCCOc1nc(N)c2nc(O)c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1 96932457 QMVXYOKYFTYNCZ-UHFFFAOYSA-N 424.505 2.297 0 1 HEAF O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCC[C@H]1CS(=O)(=O)C3 113154869 JLKIGBFIALTBPL-NSHDSACASA-N 406.435 2.071 0 1 HEAF CCOc1ccccc1NC(=O)C(=O)CC(=O)c1c(C)n(O)c2ccccc2[n+]1=O 138311429 SWCRQWLDNGFQIU-UHFFFAOYSA-O 410.406 2.281 0 1 HEAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCCc3nccs3)c(=O)n(C)n2)nc1 221915572 JHBVDHRPLCUOCD-HIFRSBDPSA-N 413.503 2.478 0 1 HEAF N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@H]1c1ccccc1F 587154112 IXIYKCQZQNZIGH-MGPUTAFESA-N 416.478 2.064 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnn2S(=O)(=O)N(C)C)N1 587843399 ZJZFBCHBKHMKMF-PSLIRLAXSA-N 417.304 2.063 0 1 HEAF CC[C@H]1Cc2cc(OCCNC(C)=O)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 1857650221 OPZDCLZEJGBUBU-AWEZNQCLSA-N 400.431 2.244 0 1 HEAF Cc1c(-c2ccnn2C)nnc(N2CCC(N=c3ccc(C(C)(C)O)n[nH]3)CC2)c1C 1857753142 SINRCDGXDUERFK-UHFFFAOYSA-N 422.537 2.014 0 1 HEAF CN1CCC(N2CCC[C@H](O)[C@@H](NC(=O)c3ccc(OCC4CC4)cc3)C2)CC1 2356839766 LXWIUHAVRBCSPI-VXKWHMMOSA-N 401.551 2.125 0 1 HEAF COc1cc([C@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)O)C3=N2)cc(OC)c1OC 13132484 OBGAOJDDNJFYOI-MFKMUULPSA-N 401.341 2.275 0 3 HEAF CC[C@@H](C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC 36386531 MFFKFBUCAFIZNB-UPTBGZQYSA-N 420.531 2.393 0 3 HEAF CCCN(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 61921548 SIYLSUCSDALFCR-HEHGZKQESA-N 414.344 2.406 0 3 HEAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C)ccc21 4958962 MYPQDPNNNWRKPN-CYBMUJFWSA-N 416.455 2.298 0 1 HEAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@@H](C)N3)cc1 82207092 PKWSOUBSEWNUGY-OAHLLOKOSA-N 407.474 2.278 0 1 HEAF C=CC(=O)NCCN(C)S(=O)(=O)c1ccc(NC(=O)OCc2ccccc2)cc1 95579401 RWUGQBVFINDXPD-UHFFFAOYSA-N 417.487 2.358 0 1 HEAF O=C(C1CCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1 95894190 OSSUOGDDCHBJOJ-NJYVYQBISA-N 412.511 2.351 0 1 HEAF C[C@@]12NC(=O)[C@H](C[C@]13C(=O)Nc1ccccc13)n1c2nc2cc(Cl)ccc2c1=O 101709444 JLHHXKONHWWYIH-JHVJFLLYSA-N 406.829 2.230 0 1 HEAF NC(=O)c1ccc(N2CC[C@@H](CNC(=O)c3cc(F)ccc3F)C2)c2cncnc12 143770169 JHBCCRWTWRWFJI-LBPRGKRZSA-N 411.412 2.263 0 1 HEAF CO[C@H]1CCS(=O)(=O)N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1 148287601 BUDBXKZTTOBKNX-CVEARBPZSA-N 424.469 2.484 0 1 HEAF C[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(=O)O 224724327 GNNKQYACGVXTGU-NSHDSACASA-N 416.434 2.283 0 1 HEAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261164888 RSOWGGVCBJACCG-WGSAOQKQSA-N 416.566 2.240 0 1 HEAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1)N1CCC1 586954581 DEZOARROJIUNJK-UHFFFAOYSA-N 415.866 2.253 0 1 HEAF NC(=O)c1cccc(Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)c1 653723676 YZHYQRBTGXDALX-UHFFFAOYSA-N 417.429 2.143 0 1 HEAF N=c1nc(O)c2c(Cc3ccc(C(=O)N[C@H]4CCCC[C@H]4C(=O)O)cc3)c[nH]c2[nH]1 1857543828 WBBNOYZOZAGYRQ-CABCVRRESA-N 409.446 2.040 0 1 HEAF CCOc1cccnc1Cc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1 1857556227 QYZQUQSZHMZLED-SFHVURJKSA-N 405.458 2.442 0 1 HEAF CCn1ncc2c1CC[C@H](N=c1nc3c(-c4ccc(N(C)C)nc4)cccn3[nH]1)C2 1857752628 JTZXPIQSOSMKQQ-KRWDZBQOSA-N 402.506 2.465 0 1 HEAF CNC(=O)Nc1sc2c(C)cc(NS(=O)(=O)c3ccco3)cc2c1C(N)=O 1857768520 DTCDOUUMNGJRIU-UHFFFAOYSA-N 408.461 2.454 0 1 HEAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=C[C@@H]4CCCC(C)(C)C4)[C@@H]3[C@H]2[C@@H]1OC(C)=O 2356394699 GOSUIVNRFQNSRC-HRMINVMISA-N 408.447 2.452 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356768571 SJEZOQSJEBVTFX-XGRCMKMKSA-N 418.442 2.382 0 1 HEAF C[C@@](CCCCn1cnc2c1NC=NC[C@@H]2O)(C(=O)O)C(=O)NC1CCCCC1 13807796 MZLLRNJSSPQALL-YWZLYKJASA-N 405.499 2.080 0 1 HEAF O=C(O)C[C@@H](c1cnc[nH]1)N(Cc1nc[nH]n1)C1CCN(Cc2ccccc2)CC1 28339791 BRFIBDSXVVDPQD-IBGZPJMESA-N 409.494 2.210 0 1 HEAF COc1ccc([C@H]2[C@H]3CS(=O)(=O)c4ccc(OC)cc4C3=NN2C(C)=O)cc1 28636344 NEVSRAOSBWTHHU-PXNSSMCTSA-N 400.456 2.415 0 1 HEAF C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 40441936 NBMKJKDGKREAPL-GFNZWVRUSA-N 408.922 2.165 0 1 HEAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCOCC2)cc1 43526750 FRRZHVCEFNDZBO-SVFBPWRDSA-N 400.523 2.053 0 1 HEAF biogenic COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)C5CC5)CC4)nn3)c2c1 71282295 FVMFOUNBVAYCAJ-UHFFFAOYSA-N 406.490 2.187 0 1 HEAF CC[C@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82208427 CNHNKSYRLAPOIO-INIZCTEOSA-N 409.421 2.049 0 1 HEAF CC(C)(C)C(=O)OCCn1cc(CCCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)nn1 87613102 ZTAKEPWAXAOTEQ-PMPSAXMXSA-N 409.556 2.136 0 1 HEAF Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ncon4)CC3)c2[nH]1 95561022 MGSYURQJRSJRFB-UHFFFAOYSA-N 413.873 2.025 0 1 HEAF CCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C 95591022 LTPSUJWSMICZOD-ZDUSSCGKSA-N 416.913 2.151 0 1 HEAF NC(=O)[C@H](CC1CC1)NC(=O)c1ccc(N2CCC(F)(F)C2)c(OCC2CC2)n1 207731567 MUTBMRMXINXQGN-HNNXBMFYSA-N 408.449 2.100 0 1 HEAF CC[C@@H](O)C[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12 253783147 WXCVDEUJZBRYIT-PZSOWDQVSA-N 403.475 2.060 0 1 HEAF CN([C@H](CN1CCOCC1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2 1857774266 HOQFLSIQRMPFLS-GOSISDBHSA-N 404.488 2.109 0 1 HEAF CC(C)[C@@H]1C[C@H](O)[C@]2(C)[C@H](O)CC[C@](O)(COC(=O)C=Cc3ccccc3)[C@H]2[C@@H]1O 2356448094 OQYXNMAUHPTYLJ-CZOSDVAZSA-N 418.530 2.149 0 1 HEAF C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](O)[C@@H]1C[C@H]3O 2356461128 WGGZRKVUOFMQHM-QEKOBYIJSA-N 424.578 2.420 0 1 HEAF CC(=O)OC[C@]1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@@H]3[C@]23CO[C@H](O)[C@@]31C)[C@@H](C)C4=O 2356482084 HSDZAZXJYFDPOV-GUJTXAIQSA-N 420.502 2.238 0 1 HEAF CN(C[C@@H](OCCOCCO)c1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1 2356801677 RPXFUCRCSXDWEY-OAQYLSRUSA-N 401.459 2.336 0 1 HEAF COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1 6716033 IARGFZHXWHLMNG-UHFFFAOYSA-N 424.486 2.460 0 1 HEAF O=C1NC(=O)C(c2c[nH]c3cc(OS(=O)(=O)O)ccc23)=C1c1c[nH]c2ccccc12 13372384 NGBRFUYDUQHTFT-UHFFFAOYSA-N 423.406 2.398 0 1 HEAF biogenic O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCSCc1nnn[nH]1 13488402 RYDCYDHZIZMYHC-RWSYTZSNSA-N 401.536 2.364 0 1 HEAF Cn1c(=O)c2[nH]c(-c3cccc(OCC(=O)Nc4ccccc4)c3)cc2n(C)c1=O 13678924 GNYYZGRRHHJSGU-UHFFFAOYSA-N 404.426 2.250 0 1 HEAF COCCc1ccc(OC[C@@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1 26726572 LHDUUWAMFCDNEW-NRFANRHFSA-N 411.502 2.470 0 1 HEAF Cc1nc2nc(C)c(CCC(=O)NC(C)(C)c3noc(C(C)(C)C)n3)c(O)n2n1 58315061 NDENTGKPHFVXHP-UHFFFAOYSA-N 401.471 2.111 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1 101179957 GJYCQHGTXMVIBG-WCIQWLHISA-N 406.461 2.430 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1 116827868 ILQWQOBQPYXUMR-HOTGVXAUSA-N 407.453 2.022 0 1 HEAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2(F)COC2)c2cc[nH]c2c1=O 146416422 WWCQJABVPWRYTG-UHFFFAOYSA-N 406.435 2.054 0 1 HEAF CN1C(N)=N[C@](C)(c2cc(-c3nnc(-c4ccccc4)o3)ccc2F)CS1(=O)=O 209007390 LBAIGIRUNNKXKP-IBGZPJMESA-N 415.450 2.348 0 1 HEAF C[C@@H](Cc1ccc(OCO)c(OCO)c1)[C@H](C)Cc1ccc(OCO)c(OCO)c1 238781614 KRTLPTKBTJJIOM-IYBDPMFKSA-N 422.474 2.058 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1)O2 587409219 KWPHIECURILNMG-APPDUMDISA-N 404.444 2.035 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3c(C(N)=O)cnn3c2)N1 587798884 XHNDHYFNVOYRNR-ANRSDYALSA-N 404.243 2.353 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nccn2S(=O)(=O)N(C)C)N1 587838397 CKWNVBGIZCISDM-LKFCYVNXSA-N 417.304 2.063 0 1 HEAF O=C1Cc2c3c(n(-c4nn(COc5ccccc5F)cc4Cl)c2O1)OC(=O)C3 587946751 WOCRQMZIRFECCT-UHFFFAOYSA-N 403.753 2.426 0 1 HEAF Cc1cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc(C)c2n1 1857566075 YLRYYUXFWWMZDV-KRWDZBQOSA-N 415.501 2.305 0 1 HEAF NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)[nH]1)c1nc(CO)cs1 1857615191 KIOKGLCKSKGOCQ-ZDUSSCGKSA-N 411.409 2.474 0 1 HEAF N=C(N)NC(=O)c1nc(-c2cncc3ccccc23)c(N2CCCCCC2)nc1N 1857760228 FFBCSJBYNWOYNT-UHFFFAOYSA-N 404.478 2.278 0 1 HEAF O=C(NC1CCCCC1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(C2(O)CCCC2)nn1 2356298668 RWEKICNBCQQMDO-YTQUADARSA-N 401.555 2.199 0 1 HEAF COC(=O)[C@H](NC(=O)c1ccc2c(c1)C[C@H](O)[C@@](C)(CCC=C(C)C)O2)[C@H](C)O 2356341823 XUZVOJITPJGHEG-DXCYYJPDSA-N 405.491 2.140 0 1 HEAF COC(=O)[C@H](NC(=O)c1ccc2c(c1)C[C@H](O)[C@](C)(CCC=C(C)C)O2)[C@H](C)O 2356341826 XUZVOJITPJGHEG-YMMPFGLASA-N 405.491 2.140 0 1 HEAF CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@]2(C)C(=O)CCC(C)(C)[C@]12O 2356567156 JOUUKNPYEIJGRR-IBMNAJAJSA-N 402.443 2.149 0 1 HEAF C=CC1=C[C@@H]2[C@H]3O[C@@]4(CC[C@@H](O4)[C@H](C)C[C@H](O)C3=O)C[C@H](O)C3=NCC[C@]32CC1 2356792626 JYQBXOZZPLFICX-WOBYWAEZSA-N 401.503 2.335 0 1 HEAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)CCc1cccs1 61930432 ZKKNVTQFHYQKMF-IBGZPJMESA-N 406.529 2.485 0 3 HEAF COc1cc(C(=O)N2CCN(C(=S)c3cccnc3)CC2)cc(OC)c1OC 27416409 YJUUUHBJAOQJJG-UHFFFAOYSA-N 401.488 2.241 0 1 HEAF CCCOc1cc(-n2nnc3c(C(=O)OCC)c(C)nn3c2=O)c(F)cc1Cl 35245056 CXWCYFGEQSPBKA-UHFFFAOYSA-N 409.805 2.342 0 1 HEAF N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1 40934027 ZIMSQSWLTQZZMV-CTNGQTDRSA-N 413.543 2.456 0 1 HEAF CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1ccc(Cl)cc1 96172773 UKANGQZKXCSQFJ-UHFFFAOYSA-N 414.911 2.444 0 1 HEAF CC(C)(CO)Nc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CC2)n1 101584569 SVMWDEJSOCLPLW-NMXXKBFLSA-N 400.523 2.206 0 1 HEAF C[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)C(=O)Nc1ccc2[nH]c(=O)oc2c1 201148125 COTAYYRQWKOPQT-LBPRGKRZSA-N 414.849 2.450 0 1 HEAF COC(=O)[C@H]1[C@H](O)O[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]21 238746740 FXRNMKCIMCLQAT-MOVDWDJKSA-N 400.475 2.238 0 1 HEAF CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@@H]1O)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12 299862183 JHTWWPWUODMKEO-JANYOHKYSA-N 419.518 2.175 0 1 HEAF O=C(O)c1nn(Cc2nc3ccc(F)c(F)c3[nH]2)cc1I 587185713 NOHCWXQIIYCAEK-UHFFFAOYSA-N 404.114 2.389 0 1 HEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587230708 LVOJANCMWIXWSC-CVEARBPZSA-N 411.506 2.355 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc3c(c2)OCO3)(C(O)O)N1 587834258 KODMMHWOTZTNNZ-YYSFKGJASA-N 410.239 2.405 0 1 HEAF NCc1cc(Oc2cc(O)cc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)nc(C(F)(F)F)c1 1857542728 CHRIYIXASLVVQK-KBPBESRZSA-N 415.343 2.212 0 1 HEAF C[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C[C@@H](O)[C@@H]1O 2356413455 BZHMTPJDQAFTNF-WWEITLIGSA-N 400.383 2.149 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)c(C(=O)SC)c(C(C)C)c1C 2356494409 CMVHZNYTKJFYLM-MQHVKRHISA-N 414.520 2.145 0 1 HEAF N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)NCc1ccccc1)Cc1cc(F)c(F)cc1F 40393635 TZEKUANUGSDQNG-BEFAXECRSA-N 418.419 2.267 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)NC[C@H]1C 95688215 GXYSNJVSCGSMHJ-TYILLQQXSA-N 416.478 2.021 0 1 HEAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CC5)CC(=O)N4[C@H]3CO)cc2)cc1 95794923 WAHANFXMDDRLLD-GIWBLDEGSA-N 406.482 2.270 0 1 HEAF C[C@H](c1ccccc1)N(C)c1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205034240 LWJXQRYDKQWFLZ-YUSFRKCESA-N 418.461 2.076 0 1 HEAF Oc1nc(N2CC[C@H](O)C2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772607851 NDTDEHHBHBPTGM-OLZOCXBDSA-N 412.519 2.194 0 1 HEAF CCCSc1nc(N2CCN(C)CC2)c2ncc(=O)n(Cc3ccccc3)c2n1 1857656781 QRMNAZZXSJABBS-UHFFFAOYSA-N 410.547 2.489 0 1 HEAF COC(=O)[C@@H]1C2=CC[C@H](O)[C@@](C)(CC[C@@H]1C(=CC[C@@H](O)C(C)(C)O)COC(C)=O)C2 2356543739 SKUXBRSPQCLBOB-MZSWFSNMSA-N 424.534 2.284 0 1 HEAF COc1cc(O)c2c(c1Cl)C=CC[C@H](O)[C@H](O)[C@H](O)CCC[C@H](C)OC2=O 2356803583 XGLNDLGMFSZWKZ-WRRPDLTESA-N 400.855 2.269 0 1 HEAF CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NC3CCCC3)ccc2CO)CC1 4991921 RHIPPZVUHDQQLI-UHFFFAOYSA-N 417.506 2.202 0 3 HEAF CC(C)CCCCCO[P@](=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21 5962574 BWYVBKQQWRRGRI-UHFFFAOYSA-N 401.404 2.094 0 1 HEAF CC(=O)OC[C@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@@H]1C(C)(C)CCC[C@]21C 14774152 CVPSSLJUCGVGDO-KXCAIWMCSA-N 420.458 2.292 0 1 HEAF biogenic CC1(c2nc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)no2)COC1 45244941 HNAHCIZSOVEPDF-WBMJQRKESA-N 424.423 2.398 0 1 HEAF COc1ccc(CCNC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1OC 45495870 CRFDHACMSFPBEC-UHFFFAOYSA-N 414.483 2.434 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)OCCOCCN(C)C)cs1 82072376 CMPSUJCGOSBHOF-UHFFFAOYSA-N 421.519 2.060 0 1 HEAF COc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95798090 SYHUBDPEGZLAKX-FUDKSRODSA-N 423.513 2.451 0 1 HEAF N#Cc1ncc2nc1OCC=CCOc1cc(NCCO)c(Cl)cc1NC(=O)N2 253861237 AOFGPISKZVWVKQ-UHFFFAOYSA-N 416.825 2.377 0 1 HEAF CC1CCC(NS(=O)(=O)Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)CC1 586953315 RZFUNBQEAFRAJX-UHFFFAOYSA-N 405.568 2.313 0 1 HEAF N[C@@H](CCOc1ccc(O)n1-c1nn(COc2ccccc2F)cc1Cl)C(=O)O 587944805 FSYMBRZPXMHYPO-ZDUSSCGKSA-N 424.816 2.389 0 1 HEAF Cc1nc(-c2nc3cnc(N4CCOCC4)cc3n2Cc2ccccc2)cn(C)c1=O 1772587152 SQQJHFZTELSILS-UHFFFAOYSA-N 416.485 2.385 0 1 HEAF COCCOCCO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@@H]1O5 1772592443 HMKPGTFNJXGKMA-ZVLYHFIPSA-N 401.503 2.188 0 1 HEAF Cc1cc(CNC(=O)[C@H]2CCC[C@H](NC(=O)c3ccccc3)CN(C)C(=O)C2)no1 2356308198 YZRNGQSOYFACMW-ROUUACIJSA-N 412.490 2.046 0 1 HEAF CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@@H](C(=O)O)[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1 27096789 GNCQYDNSOTVACR-KETXDHOCSA-O 404.531 2.310 0 1 HEAF CCOc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 49070294 FRZZZSBXSMTOTQ-CGXNFDGLSA-N 420.889 2.253 0 1 HEAF O=C(CN1CCCN(Cc2ccccc2F)CC1)Nc1ccc2c(c1)OCC(=O)N2 58603415 PVHRZTFZDJTJMQ-UHFFFAOYSA-N 412.465 2.303 0 1 HEAF N[C@@H](CC(=O)N1CCn2nnc(C(F)(F)F)c2C1)Cc1cc(F)c(F)cc1F 66073776 CIKJBHKZYYJTFD-SECBINFHSA-N 407.318 2.017 0 1 HEAF O=C(COc1ccccc1)O[C@H]1CCCC[C@@H]1n1cc(CN2CCOCC2)nn1 73198321 RXOPGGXIRWDCFO-PMACEKPBSA-N 400.479 2.216 0 1 HEAF CCNc1nc(NCCCNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12 82118707 DHRSDFZMQWIMHI-UHFFFAOYSA-N 411.466 2.101 0 1 HEAF Cc1ncsc1CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](C)CN2 82224485 JMLMEQNXIOQHTM-GFCCVEGCSA-N 413.503 2.322 0 1 HEAF CC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N(C)C[C@@H]1C 95661387 QZXPXCNCOGHQSX-LIRRHRJNSA-N 404.511 2.093 0 1 HEAF O=C(c1ccncc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1ccccn1 95794243 LKPPFDVIPFIVMZ-YADHBBJMSA-N 400.482 2.332 0 1 HEAF C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cc(Cl)c[nH]c3=O)nc21 150246051 RGNIUSWPXKKEQI-MRVPVSSYSA-N 401.789 2.348 0 1 HEAF CC[C@H](c1nc2[nH]c(=N)[nH]c(Cl)c-2n1)n1cc(I)c(C)n1 587186480 YCBSWRUDVLLMSI-SSDOTTSWSA-N 417.642 2.479 0 1 HEAF CC(C)CS(=O)(=O)n1ccc2c(-c3cnn(C)c3)cc(N3CCN(C)CC3)nc21 653842821 GOZJSPMFVMLNQD-UHFFFAOYSA-N 416.551 2.023 0 1 HEAF CN1[C@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@@H]2[C@H]1CCN2CC(C)(C)C 2356824264 GTZXPKFRJVPJLM-SBHAEUEKSA-N 418.557 2.141 0 1 HEAF CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@@H](C)S3)C1 103712267 AVVPEPGASSPUEV-CHWSQXEVSA-N 424.544 2.034 0 3 HEAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@]12C 257631692 XUCKYCQJMPCOTH-GKDFOEOYSA-N 410.463 2.025 0 3 HEAF CSCC[C@@H](N)C(=O)NCC1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 8488361 WNZLJUQGEOKOJG-ZBCRRDGASA-N 407.536 2.357 0 1 HEAF biogenic CN(C[C@H](O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1 21289221 VHMBNNHFFIJPIQ-ZDUSSCGKSA-N 404.268 2.320 0 1 HEAF COc1ccccc1OCCN(C)CCCN1CCCSc2c1cnn(C)c2=O 26729046 WEZRQNRGEWUYOR-UHFFFAOYSA-N 418.563 2.492 0 1 HEAF C=CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)cc1 84738928 QOSKXVNLXNHPLX-GJZGRUSLSA-N 407.492 2.193 0 1 HEAF CC(C)(CCCOCn1ccc(=O)[nH]c1=O)CS(=O)(=O)c1cccc(Cl)c1 96172785 OTEBFZVAEHTDQO-UHFFFAOYSA-N 414.911 2.444 0 1 HEAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2[C@H]1C 149373051 ZAQKFFBRCPVLSS-ZNMIVQPWSA-N 409.494 2.222 0 1 HEAF CN1C(=O)[C@@H](N2CCc3nn(Cc4ccccc4)cc3C2=O)COc2ccccc21 1772583777 JQUQQTJJOJZNKB-FQEVSTJZSA-N 402.454 2.354 0 1 HEAF C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)Nc1ccc2n[nH]cc2c1 1911574556 CXUUMUHNWGRMLN-LLVKDONJSA-N 406.450 2.384 0 1 HEAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 2356305034 LGNUEWJTOZXQOB-OTWHNJEPSA-N 400.523 2.310 0 1 HEAF CCCCCCC(=O)CCCCCCC=C[C@H](O)[C@H](O)[C@H](O)[C@@](C)(N)C(=O)O 2356535813 KEACSJIKRANUJC-VNYTWHDVSA-N 401.544 2.307 0 1 HEAF CC(C)(C)[S@@](=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@H]1CCO 61943310 YURADTUMZWGEMQ-XBBWARJSSA-N 418.559 2.133 0 3 HEAF COc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc(OC)c2[nH]c(CO)nc12 1658055 SBFWEGKJVWLORP-UHFFFAOYSA-N 422.489 2.368 0 1 HEAF CCOC(=O)c1c(C(F)(F)F)nn2c(=O)n(-c3ccc(C(F)(F)F)cc3)nnc12 35245085 ZMKLTTVRRJMYKO-UHFFFAOYSA-N 421.257 2.490 0 1 HEAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2cnn(C)c12 204310665 OTUAZNODVIDBQX-FOIQADDNSA-N 416.522 2.029 0 1 HEAF COc1cc2c3c(c1)O[C@@](CNC(=O)CCC(=O)O)(c1ccccc1F)[C@@H](C2)C3=O 587425985 JJLVLXMLYGGWOK-NYHFZMIOSA-N 413.401 2.458 0 1 HEAF Cc1c(F)ccc2c1[C@@H](c1cc(C(F)(F)F)nn1S(=O)(=O)N(C)C)NCC2 962094875 UACHAGRYYMPSDZ-OAHLLOKOSA-N 406.405 2.239 0 1 HEAF COc1cncc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)c1 1857615327 SFPFQFXURLFYPY-QGZVFWFLSA-N 411.384 2.289 0 1 HEAF CCCC[C@H](O)CCCCCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356295145 FXXMVGILXWLPFO-ZWKOTPCHSA-N 406.551 2.389 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@H]2CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356457809 CNQMZHLRJUGPQV-FTIBCMOBSA-N 420.458 2.257 0 1 HEAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4612082 WBIVMJJVFZMDKF-NZSAHSFTSA-N 400.475 2.009 0 1 HEAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(C)cc3)ccc21 4971615 KIHKFOQDOGOHJO-UHFFFAOYSA-N 400.500 2.384 0 1 HEAF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)CC[C@H]12)c1ccccc1 26377595 WTWCTWOVHIWKHP-NXHRZFHOSA-N 423.494 2.264 0 1 HEAF C/C=C/[C@@H](C(=O)NCCCC)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C 45302475 TZYPTUPDVTXHCG-PXWYNKGWSA-N 400.479 2.289 0 1 HEAF C[C@H](CC(=O)O)N1Cc2ccc(NC(=O)c3ccc(N4CCNCC4)cc3)cc2C1=O 72105027 XTQXPPMGGYXNQD-OAHLLOKOSA-N 422.485 2.168 0 1 HEAF COc1cc(C)c(S(=O)(=O)Nc2c(C)nn(C)c2N2CCOCC2)c(C)c1C 82150053 CTAQMMAQQFRUPK-UHFFFAOYSA-N 408.524 2.300 0 1 HEAF CC(C)[C@@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccncc3)c2=O)N1 82206217 GLOVFAMDBCXOIA-SFHVURJKSA-N 407.474 2.221 0 1 HEAF CN1CCC[C@H](Nc2[nH]c(N3CCOCC3)nc(=O)c2-c2ccc3ccccc3n2)C1 205739823 HYQNJFBZJCEGCB-KRWDZBQOSA-N 420.517 2.328 0 1 HEAF COC1CN(c2ccc(C(=O)OC(C)(C)c3cc(N)on3)nc2OCC2CC2)C1 473168089 JZTWQTQJHAUDDA-UHFFFAOYSA-N 402.451 2.368 0 1 HEAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2ccnc(Br)c2)c1OC 587941690 XJSQMZTXQPLHLD-UHFFFAOYSA-N 413.224 2.082 0 1 HEAF Cc1ccc(C2(c3ccc(C)o3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)o1 963217761 HVFVTGOJZAFJNF-HOTGVXAUSA-N 406.442 2.262 0 1 HEAF O=c1c2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2nc(O)n1O 1857613633 AFUQQUZHTNOXGP-UHFFFAOYSA-N 401.322 2.159 0 1 HEAF Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc(=O)c2ccc(F)n2[nH]1 1857617593 MCYLMZGZHBPVJK-UHFFFAOYSA-N 412.347 2.070 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccc(O)cc43)[C@H]2C[C@@H]1C(=COC)C(=O)OC 2356331354 ZLAQEBYJLAMBCB-FYVJEAPESA-N 400.475 2.406 0 1 HEAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41CCCCO 2356781652 JAHUCJRURRJKRD-ZJBVXFGTSA-N 403.475 2.062 0 1 HEAF CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCCN3CCCC3)nnc12 6803197 LNLAURFTCLQWMU-UHFFFAOYSA-N 424.549 2.235 0 1 HEAF COc1ccccc1N1CCN(CC(=O)N[C@@H]2CCc3c(cccc3OC)C2)CC1 27555386 VTGNRAGHMCCJON-LJQANCHMSA-N 409.530 2.500 0 1 HEAF COc1cc(C(=O)N2CCN(Cc3nc(C)c(C)nc3C)CC2)cc(OC)c1OC 40422212 KMIONRZHQYPOHA-UHFFFAOYSA-N 414.506 2.386 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 40496470 JGJRDMWFWQIOFQ-HKPPHUQOSA-N 414.498 2.150 0 1 HEAF O=c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc[nH]1 64513169 VCLMLPXAUIQEEM-UHFFFAOYSA-N 417.469 2.463 0 1 HEAF O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)nc1 72175761 RTPQNRJJDVLYPV-UHFFFAOYSA-N 405.506 2.439 0 1 HEAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)CCN2)c1ccco1 82204753 AWMLMQCQOXKMJX-UHFFFAOYSA-N 402.410 2.482 0 1 HEAF C[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207232 PAFXEPHIGVNLOK-ZDUSSCGKSA-N 424.432 2.322 0 1 HEAF CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 169305662 FHTCENNRXVNTTJ-VXJXIXRSSA-N 403.475 2.047 0 1 HEAF O=C(c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1)N1CCN(CCO)CC1 587176125 OELVJSORYRQZFW-UHFFFAOYSA-N 417.872 2.091 0 1 HEAF O=C(Cc1ccc2c(O)nc(O)nc2n1)Nc1ccc(I)cc1 587369452 IKOPVYQKEVFGND-UHFFFAOYSA-N 422.182 2.222 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2C[C@H](O)C(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@@H]12 2356437814 JALLHVCXIZTAFD-JMTGPFTBSA-N 406.475 2.465 0 1 HEAF CCCCN(C=O)c1c(CC)nc2ccc(C(=O)NCCCN3CCCC3=O)cn12 61896428 JZUOCDXNGKUVRX-UHFFFAOYSA-N 413.522 2.402 0 3 HEAF CCOc1ccnc(N2CCN(c3cc(N)c4cc(OC)c(OC)cc4n3)CC2)n1 25982918 AINDCLXTKWWCPO-UHFFFAOYSA-N 410.478 2.350 0 1 HEAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCc1ccccc1 28825040 ITHHSKCZVASILX-HXUWFJFHSA-N 422.533 2.417 0 1 HEAF c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CCCNCC3)n1)C2 45245095 ONNXCWJFSRPLRR-UHFFFAOYSA-N 402.506 2.389 0 1 HEAF O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2cccnc2)no1 71928138 QOSABIOUDJBHRG-UHFFFAOYSA-N 412.881 2.337 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCN2)sc1CO 84671573 IDPOCPDWXAKLIS-HIFRSBDPSA-N 408.911 2.145 0 1 HEAF CCCNC(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO 95677955 BSYBIQMXMHXRRQ-YQVWRLOYSA-N 405.474 2.092 0 1 HEAF CC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95716773 CSKOEJMFXBICBP-QEEYODRMSA-N 401.507 2.347 0 1 HEAF O=C1[C@H]2[C@@H]3CCC[C@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 100679375 GZFWSKASWOQXNN-WTGUMLROSA-N 411.550 2.190 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(S(=O)(=O)N(C)C)cn2)N1 587838318 BOHBMDLGPLPNRB-VFZGTOFNSA-N 417.304 2.063 0 1 HEAF COc1ccc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)nc1 1857564889 ORDXVDGCXKKGOP-QGZVFWFLSA-N 411.384 2.289 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2ccccc2F)C[C@H]1O 2356289694 XZEXRNCHZFRMLV-SEIRJHJZSA-N 408.477 2.368 0 1 HEAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CC=C[C@]([C@@H](C)OC(C)=O)(C1)[C@H]23 2356404187 GFOLRCPJHAOOHC-VHQKCTGVSA-N 410.470 2.468 0 1 HEAF CCCCC[C@@H]1Cc2c(C)c(O)c(C)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2CO1 2356711034 FNBIMGWITQBHGT-NYMBGVKESA-N 410.507 2.237 0 1 HEAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)c2cnccn2)C1 4547632 ZXIBCPPAXWUYAG-PXNSSMCTSA-N 414.481 2.374 0 1 HEAF Cn1c(C(=O)NC/C=C/c2cnc(N)[nH]2)cc(Br)c1Br 13393255 IYWMIUVWNUKXHQ-NSCUHMNNSA-N 403.078 2.299 0 1 HEAF C[C@H](COc1ccc2c(c1)NC(=O)CO2)NC[C@@H](O)COc1cccc2[nH]ccc12 28346604 WRLALEDDWSKGGQ-HUUCEWRRSA-N 411.458 2.296 0 1 HEAF CNC(=O)CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818254 IYKXEZDMPFVJID-ZDUSSCGKSA-N 416.890 2.317 0 1 HEAF Nc1ncnc2c1c(-c1ccc(O)cc1)cn2-c1ccc(OCCNCCO)cc1 40898925 AARSJXWSYLCBSH-UHFFFAOYSA-N 405.458 2.336 0 1 HEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cc[nH]n2)nc1 42924112 QCKHHMCVJMSSSN-OAHLLOKOSA-N 403.442 2.028 0 1 HEAF CCCn1c(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)n[nH]c1=S 82152054 IDBTVOYHFKWVHX-UHFFFAOYSA-N 400.526 2.209 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)N(C)[C@@H]21 95869208 XROSIGSCKDHWJF-IQQWYXSWSA-N 419.525 2.060 0 1 HEAF CCN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO 95880584 XYDQORJKJFAMQV-YJMBLLCNSA-N 407.514 2.168 0 1 HEAF COc1cccc2sc(Nc3ncccc3C(=O)N3CCN(CCO)CC3)nc12 103284531 ZZJZIRLDCNCJOT-UHFFFAOYSA-N 413.503 2.194 0 1 HEAF CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=C/Nc1ccccc1C(=O)O)C(=O)N2 144000491 HXQJPXOASUAOBJ-GDNBJRDFSA-N 401.444 2.477 0 1 HEAF CCC[C@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12 253837499 BJDOEQCQNLBDBQ-FKKMBHMNSA-N 403.475 2.060 0 1 HEAF CCN(CCO)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261177973 VHZGEQXNNKXRFL-OXJNMPFZSA-N 413.522 2.150 0 1 HEAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCS(=O)(=O)C2)N1C(=O)c1ccccc1 963417288 QPNMNQVRYAWIOL-AVRDEDQJSA-N 424.478 2.333 0 1 HEAF Cc1cc2c(cc1C)-n1nnnc1[C@H](N1CCN(c3ccccc3F)CC1)C(=O)N2 95604817 XGBCKYPVKSBOOA-IBGZPJMESA-N 407.453 2.234 0 3 HEAF COC(=O)c1ccccc1NC(=O)C1=CC2=N[C@H](C(F)F)C[C@@H](C(F)F)N2N1 104013126 CTUFDZBTPAQZKL-JQWIXIFHSA-N 400.332 2.185 0 3 HEAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccn2ccnc2c1 1483807 UHGIRMQWZFFEEM-UHFFFAOYSA-N 416.485 2.170 0 1 HEAF CN(C)S(=O)(=O)n1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21 27102429 KDYBUSJRQUZESZ-UHFFFAOYSA-N 402.476 2.313 0 1 HEAF COC[C@H]1CO[C@H]([C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)O1 28254881 MUUNWNYWGBPUSL-IWFBPKFRSA-N 418.490 2.167 0 1 HEAF CNC(=O)c1cn(C)c(=O)cc1Nc1ccc(I)cc1F 28821856 GHWGOWZXFSETFX-UHFFFAOYSA-N 401.179 2.232 0 1 HEAF C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)O)cc1 40901523 BDUQWKOASBBIJT-QGZVFWFLSA-N 403.548 2.247 0 1 HEAF C[C@H](O)CN(C[C@@H](C)O)c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1 82231415 VCHKZRLEEQZFCQ-GASCZTMLSA-N 414.531 2.320 0 1 HEAF O=C(C[C@@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccccc1 95907239 YYWVJIKCQJEWQE-SLFFLAALSA-N 400.450 2.171 0 1 HEAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)O[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](C(N)=O)(C4)C3)C1 101371181 VHQZXUBTPDOCIZ-IEIRHDAMSA-N 407.511 2.402 0 1 HEAF CCCC[C@H](NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1)C(=O)C(N)=O 114056920 PUIBUGKARJIONT-SFHVURJKSA-N 405.458 2.277 0 1 HEAF C[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1 144789629 FWILVYHQSVJGFL-KPZWWZAWSA-N 418.856 2.472 0 1 HEAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2c(S)nc(S)nc2[nH]1 587206054 JWYWOKBTWXRWHB-SECBINFHSA-N 405.461 2.373 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccccc1 61929250 GJHNCRMLKAENHK-LJQANCHMSA-N 406.891 2.379 0 3 HEAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2ccco2)C1 4545967 LCOAMUQNUYIYMP-UFYCRDLUSA-N 414.502 2.399 0 1 HEAF O=C(NCc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(Cc3cccnc3)C[C@]23C=C[C@H]1O3 6576701 IWHAHSURAGHBBL-JPAWQOSXSA-N 409.873 2.333 0 1 HEAF CCc1nnc(NC(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)s1 6808360 RTOZBWGKQAOMND-UHFFFAOYSA-N 412.475 2.114 0 1 HEAF Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC(C)C)[nH]c2ccccc2c1=O 28979705 LHVJFVFVONATPO-IBGZPJMESA-N 419.481 2.271 0 1 HEAF O=C(N1CCOCC1)[C@@]1(Cc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1 36376043 WFICNBDASZYCNP-XMMPIXPASA-N 424.497 2.065 0 1 HEAF CC(C)CSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O 49055013 APJGWOVLAUZJKU-NVQRDWNXSA-N 407.540 2.189 0 1 HEAF CN(C)CC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 100122552 NFWIPWDVLUFCCY-WPFOTENUSA-N 408.546 2.061 0 1 HEAF CC(C)c1cc(-c2nnc(O)n2-c2ccc(N3CCN(C)CC3)nc2)c(O)cc1O 115809395 CUANFZGZWYHEMH-UHFFFAOYSA-N 410.478 2.321 0 1 HEAF CO[C@@]12C[C@H]3[C@@H]([C@@H](O)C[C@@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@@H](C)C1=CC(=O)O2 205184168 HGKRNJGATSTJOF-PVVHYOTBSA-N 422.518 2.338 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@@H]12 253992330 WXCVDEUJZBRYIT-UYSGDINFSA-N 403.475 2.060 0 1 HEAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cnnc(O)c2[nH]1 586956222 AAMUMHWTBNGOPV-UHFFFAOYSA-N 423.454 2.486 0 1 HEAF COc1c(F)ccc(F)c1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587132328 BACQPLIIPXTUKK-UHFFFAOYSA-N 416.428 2.267 0 1 HEAF CC(C)=CCC[C@H](C)CC=CC(=O)OC[C@H]1O[C@H](OC(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356520411 MHJOAVXYKHQVFT-GLNRLIEQSA-N 400.512 2.091 0 1 HEAF C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CNC[C@@H]2CCCO2)cc1 4400454 YZUYHOIKXKAAFN-JZXOWHBKSA-N 409.552 2.345 0 3 HEAF CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C 61947809 XZXNUYDCQDAXAA-FRQCXROJSA-N 420.554 2.023 0 3 HEAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)NCCN2CCOCC2)cc1 769350 OQXDJCNLMWZFFE-GMAHTHKFSA-N 422.529 2.293 0 1 HEAF C[C@H](C(=O)NCc1ccncc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 16032543 FZRPTKLSIOUICD-QKFKETGDSA-N 417.469 2.303 0 1 HEAF biogenic CN1Cc2cc(C(=O)NCc3cc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O 26953271 GUDXBHTXBBCHBF-IBGZPJMESA-N 406.442 2.325 0 1 HEAF O=C(NCc1cc2ccccc2o1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1 45337260 LRRAUDSVXJEODP-CEWLAPEOSA-N 408.454 2.135 0 1 HEAF Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)C2CC2)c1 95894778 MLZRXUBZBZJSSG-PCCBWWKXSA-N 412.511 2.269 0 1 HEAF COCCNCc1ccc(C(=O)Nc2sc(-c3ccncc3)nc2C(N)=O)cc1 149931211 VQAVTPGDFOJCLZ-UHFFFAOYSA-N 411.487 2.292 0 1 HEAF NC(=O)c1cccc2c(Nc3cccc(CNC(=O)[C@@H]4CCCNC4)c3)ncnc12 167029136 HHKDBFNSUKUUTK-OAHLLOKOSA-N 404.474 2.088 0 1 HEAF CCCCOC(=O)[C@H]1C(C)=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 219261622 PUKJWKDDUCLYEJ-ZHALLVOQSA-N 404.488 2.081 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)Cn3cnccc3=O)c2F)cn1 224546488 HYTWHDARTNYMAG-AWEZNQCLSA-N 411.437 2.129 0 1 HEAF O=C(c1cnn(-c2nc(=O)c3cc(F)cn3[nH]2)c1)N1CCC(CC(F)(F)F)CC1 1857588027 CDENGVCSRQCHCR-UHFFFAOYSA-N 412.347 2.152 0 1 HEAF COC(=O)[C@@H]1CCCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)C1 1911581192 KIGHWMYCRYPNLO-CQSZACIVSA-N 421.428 2.454 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)[C@@H](O)[C@H](C)C(=O)C[C@H]1OC2=O 2356598128 GBPHFARFCUQUHR-IOFGHKKLSA-N 410.507 2.435 0 1 HEAF COc1ccccc1CCN1C[C@H](C(=O)NC[C@H]2CCCN3CCCC[C@H]23)CC1=O 2356675289 PBRRZFJFLCPANT-NJDAHSKKSA-N 413.562 2.467 0 1 HEAF Cc1ccc(OCCN(C)C(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)cc1 12575911 HWDXARGNNCRQQH-IBGZPJMESA-N 415.534 2.083 0 3 HEAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 2927861 MJPYLTDWDGPCEF-FYXYJPLOSA-N 413.905 2.186 0 1 HEAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1 13488043 BDCJAGQAAOPKLF-UHFFFAOYSA-N 416.485 2.399 0 1 HEAF COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@@H]23)cc1 25227993 UEXDRAWBGIBPEU-MANSERQUSA-N 419.478 2.410 0 1 HEAF biogenic N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)ccc(F)c1F 28820743 QYCBJMPVGAGUAX-MRVPVSSYSA-N 407.318 2.017 0 1 HEAF Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)n[nH]1 66111659 LIJMMAIKLORKRT-UHFFFAOYSA-N 416.489 2.396 0 1 HEAF CO[C@@H]1CN(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 224010742 NZVQLLDWUTUBMD-LSDHHAIUSA-N 410.442 2.094 0 1 HEAF C[C@@H]1C[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 253809598 SNNCRIDWWYUSON-MZIITFICSA-N 411.498 2.278 0 1 HEAF O=C(O)c1nn(Cc2nc3cc(F)cc(F)c3[nH]2)cc1I 587186551 YZTUUHBUWALORV-UHFFFAOYSA-N 404.114 2.389 0 1 HEAF CN(C)[C@@H](Cn1c2c(c3c1OC(=O)C3)CC(=O)O2)c1cccc(Br)c1 587941329 VJDZJZKRGFUVNQ-AWEZNQCLSA-N 405.248 2.477 0 1 HEAF CC(C)(C)c1ccc(Cn2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)nn2)cc1 1857751313 WLJROJWDCJIZHR-UHFFFAOYSA-N 409.446 2.206 0 1 HEAF CC(C)S(=O)(=O)NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O 2356287160 DDMNKORAOMKJQP-HOJAQTOUSA-N 424.519 2.032 0 1 HEAF CC[C@]1(O)CC[C@]2(CO1)[C@H]1CCC3=C4[C@H](C[C@@H]3O)[C@@H](C(=O)OC)C[C@]42CN(C)C1 2356405187 JQSUAFILVQFOIV-NSXYNMTASA-N 405.535 2.094 0 1 HEAF COc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@H]3CO[C@H](C)C4=CN(C)CC[C@]21C(=O)C[C@H]43 2356463371 YBZBDOKOKXHVDG-XWXFPPLBSA-N 412.486 2.217 0 1 HEAF C[C@@H]1[C@H](O)C[C@H](N2CC=NC2)[C@@H]2C[C@H](CCCCCCC[C@H](O)CC(=O)O)CCN21 2356875632 ZSHUWSGDGMPKOT-GPHILITQSA-N 423.598 2.499 0 1 HEAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C(=O)C=C[C@]([C@@H](C)OC(C)=O)(C1)[C@H]23 14620297 BLUVUAACMPMLAE-VHQKCTGVSA-N 408.454 2.289 0 1 HEAF biogenic CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccc(O)cc1 26003654 CUOXOXVKZMANOK-JRVIJPFDSA-N 418.490 2.110 0 1 HEAF NC(=O)CN(CCC(c1ccccc1)c1ccccc1)C(=O)CNC[C@H]1CCCO1 28640767 GBZMYMKIHSPXCG-OAQYLSRUSA-N 409.530 2.291 0 1 HEAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccsc1 58576730 AONRMRDRZVPDPA-KVQYLLDKSA-N 408.520 2.465 0 1 HEAF NS(=O)(=O)c1ccc(N2N=C(c3noc(O)n3)C[C@@H]2c2ccc(Cl)cc2)cc1 73065228 FCJLRDCTUBMFGO-OAHLLOKOSA-N 419.850 2.432 0 1 HEAF CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N 95573000 FIMDHTYPJGAISK-UHFFFAOYSA-N 419.413 2.164 0 1 HEAF Cn1c(N2CCO[C@@H](c3ccc4c(c3)CC(=O)N4)C2)nc(-c2ccncc2F)cc1=O 113089815 LTSQZKMEGXONQA-LJQANCHMSA-N 421.432 2.054 0 1 HEAF COc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c(F)c1 205047342 VIWQKPYQCBPBCE-UUASQNMZSA-N 423.408 2.375 0 1 HEAF O=C(O)Cc1c(CC(=O)O)c(O)n(-c2cc(F)c(Br)cc2F)c1O 587943895 RWKXODGAWAEGGB-UHFFFAOYSA-N 406.135 2.183 0 1 HEAF COc1cccc2c1OCC(c1nnn(Cc3cn(Cc4ccccc4)nn3)n1)=C2 1857652767 XXCLVDBLJICORA-UHFFFAOYSA-N 401.430 2.303 0 1 HEAF CNC(=N)N1C=CC[C@@]23[C@H]4CC[C@@](C)(CC[C@H]12)[C@]31C[C@@](O)(COC)C(C(=O)O)=C1C4 2356497064 YJIMNOKVZKHGQJ-MMUPTNCBSA-N 415.534 2.478 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)C(=O)[C@@H]2C[C@]2(C)[C@@H](O)[C@H]2CC=CC(=O)O2)cc1 2356522124 WZOMXUQYZDCACH-LDGLCQDQSA-N 414.454 2.468 0 1 HEAF Cc1nc(CNC(=O)c2ccccc2OC2CCN(S(C)(=O)=O)CC2)cs1 12297444 BFJAYIXWJNZWTC-UHFFFAOYSA-N 409.533 2.184 0 3 HEAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1 768579 SILRYHDRRTZYJM-PKOBYXMFSA-N 403.866 2.473 0 1 HEAF CN(C)c1ncnc2c1ncn2Cc1cccc(NC(=O)[C@@H](N)Cc2ccccc2)c1 26163183 QEWGXGHHWKBXQX-IBGZPJMESA-N 415.501 2.449 0 1 HEAF COc1cc2nc(N3CCN(C(=O)/C=C/c4ccco4)CC3)nc(N)c2cc1OC 27406959 PAOLCNPCNXIFPD-AATRIKPKSA-N 409.446 2.184 0 1 HEAF CCO[C@@H]1CC[C@H]2CCCC[C@@H]2[C@@H]1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 28755452 KYJDIEHLKHQFIJ-VPMQEJFZSA-N 424.563 2.240 0 1 HEAF COCCOc1nc(N)c2nc(S)n(Cc3cccc(C[P@](C)(=O)O)c3)c2n1 40412700 UTMHSCRYHINWDI-UHFFFAOYSA-N 423.435 2.171 0 1 HEAF C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccccc1N 82082852 AGXYHQPHBJTQQD-LBPRGKRZSA-N 408.414 2.087 0 1 HEAF Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C(C)C)c(=O)c12 88345750 AYNKQBHTSYXMAE-OAHLLOKOSA-N 416.485 2.393 0 1 HEAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccccc1 95676633 TXCGFGBWYOSXMX-NJDAHSKKSA-N 414.477 2.213 0 1 HEAF C[C@H](O)CNS(=O)(=O)Cc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224712532 INAKNVJUXQHYKG-ZDUSSCGKSA-N 416.478 2.332 0 1 HEAF COC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C 653746416 MNKFCQKBGZRHIS-LNLFQRSKSA-N 422.522 2.187 0 1 HEAF CC1=C[C@H](C[C@@](C)(O)[C@H](O)COc2c3ccoc3cc3oc(=O)ccc23)OC1=O 2356711612 IMLUWQFZCJUIHW-LAECCNGNSA-N 400.383 2.292 0 1 HEAF CC=C1CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@H]1[C@@]4(C(=O)OC)[C@@H](OC(C)=O)O2 2356776323 FCGKYGRIKFLOBO-UHYGOSBBSA-N 424.497 2.203 0 1 HEAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=N)[nH]c1[C@H]2CC(=O)NC1CCCC1 2356873347 ZELUICQLCOSQKV-CXLGFMNNSA-N 407.580 2.420 0 1 HEAF CCCCN1CC(=O)N2[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O 36389026 WKNBAUANKHPCPS-LOODEUFTSA-N 414.502 2.467 0 3 HEAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1cc(F)ccc1F 61926681 TUGDHJFQGABKKV-HXUWFJFHSA-N 422.453 2.312 0 3 HEAF CC(=O)OC[C@@]12[C@@H]3CCC[C@]1(O)C(=O)O[C@@H]2C[C@@H](C)[C@]31C[C@@H](c2ccoc2)OC1=O 31162695 LKPDPIBBXRDROQ-YYSRCOTBSA-N 418.442 2.300 0 1 HEAF CN([C@@H]1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1 43017073 VGQBIBJVDNWZRI-CQSZACIVSA-N 417.462 2.438 0 1 HEAF CCOC(=O)N1C[C@@H]2c3cn[nH]c3C[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 45317579 ODXCKTHCSHIYDL-MLGOLLRUSA-N 410.883 2.192 0 1 HEAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 82198574 ZHDZEEIJVYTPGV-PVFVNOSPSA-N 402.535 2.459 0 1 HEAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2 95661770 MSANHVRCNCEZEY-AUUYWEPGSA-N 404.511 2.093 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116823767 PBCULYFYQCLGFO-CALCHBBNSA-N 411.469 2.419 0 1 HEAF C[C@H]1CN(CCNC(=O)c2ccc(NC(=O)N3Cc4cccnc4C3)cc2)C[C@H](C)O1 167322502 MTGBBRYBCRLBMU-IRXDYDNUSA-N 423.517 2.468 0 1 HEAF CC(C)CC(C/C=C1\C[C@@](CO)(COC(=O)C(C)(CO)CO)OC1=O)CC(C)C 169345984 AJGPKTWULSZUGH-YVOIMTDZSA-N 414.539 2.223 0 1 HEAF CN1CC[C@@H](n2cc(S(=O)(=O)[C@@H]3C(Cl)=N[C@@H]4SC=CN43)c3cccnc32)C1 169720152 XZRFRVDFACBFSQ-LQAWEQHXSA-N 423.951 2.467 0 1 HEAF Cc1nc(N2CCc3c(ccc(O)c3C=O)C2)sc1C(=O)NC1CCNCC1 221062316 RQEVNFOOCLYSJU-UHFFFAOYSA-N 400.504 2.014 0 1 HEAF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2C(=O)[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255265923 SOGONHOGEFLVPE-FYKGLWJDSA-N 416.514 2.392 0 1 HEAF N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccccc1Cl 587059677 UAIQOIPKKDDYQG-INIZCTEOSA-N 420.922 2.480 0 1 HEAF CCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438480 PJPDYEYKHIPDMY-QZTZHPFYSA-N 421.449 2.403 0 1 HEAF COc1cc(C)ccc1OCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587563977 DFWRXKMGTIBKQZ-UHFFFAOYSA-N 424.501 2.209 0 1 HEAF O=C(O)C[C@H](NC(=O)Cn1cc(CCCNc2ccccn2)nn1)c1ccccc1 653707195 ZLSXCNQSPIRZHD-SFHVURJKSA-N 408.462 2.050 0 1 HEAF CC(C)c1nn(C)c2c1[C@@]1(NCC2)C(=O)Nc2c(I)cccc21 962913267 BZWAFHOUZMLPEA-QGZVFWFLSA-N 422.270 2.490 0 1 HEAF CN1C(=O)[C@@H](N2CCc3cn(Cc4ccc(F)cc4)nc3C2=O)COc2ccccc21 1772574121 GSEUXVPARRFRPS-IBGZPJMESA-N 420.444 2.493 0 1 HEAF COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1 15941680 BHHHUXOJJSQVOX-UHFFFAOYSA-N 420.512 2.220 0 3 HEAF COC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccc(C)cc1 96020395 ORLZVMUSRBWTST-FQEVSTJZSA-N 420.506 2.323 0 3 HEAF CC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1 27519003 OAVWFSWJTUWCRV-UXHICEINSA-N 411.502 2.107 0 1 HEAF COC(=O)[C@H]1C2=CC[C@@H](O)[C@@](C)(CC[C@@H]1/C(=C\C[C@@H](O)C(C)(C)O)COC(C)=O)C2 38239623 SKUXBRSPQCLBOB-GKYKIKHRSA-N 424.534 2.284 0 1 HEAF CCCN(CC)C(=O)[C@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 45256149 XPHKWIAETGQLDW-HNNXBMFYSA-N 408.510 2.243 0 1 HEAF CS(=O)(=O)N1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cncnc2)CC1 72102020 MDUOJAFGSWUYND-INIZCTEOSA-N 400.426 2.162 0 1 HEAF COC(=O)c1ccc(Cn2cc(C(=O)N3CCN(Cc4ccccc4)CC3)nn2)cc1 73224072 TZDLFUMPAUXRKF-UHFFFAOYSA-N 419.485 2.071 0 1 HEAF CCN(C)C(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144836 UEVNMUWBDWEIDJ-UHFFFAOYSA-N 416.478 2.098 0 1 HEAF CNC(=N)N1C=C[C@@H]2CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]25C1 103524773 ZHWWPXGZCCUWQG-KQYWKGKDSA-N 415.534 2.191 0 1 HEAF biogenic,in-vitro COCCN(C[C@@H](O)Cn1c2cc(F)ccc2c2ccc(F)cc21)S(C)(=O)=O 148548156 CIXRIBRMFSIJRB-OAHLLOKOSA-N 412.458 2.342 0 1 HEAF CSc1ccccc1N1CCN(CCCCC(=O)N2CCC[C@H]2C(N)=O)CC1 169310344 BFQMDTNRARCWRW-SFHVURJKSA-N 404.580 2.177 0 1 HEAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1noc(Cc2ccccc2)n1 221668069 NBOLFMVBIZMHBG-GZBFAFLISA-N 410.434 2.330 0 1 HEAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)/C(=C\[C@@H]4CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@H]1OC(C)=O 238774362 GOSUIVNRFQNSRC-CHUMFXTBSA-N 408.447 2.452 0 1 HEAF CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CC[C@H]4O)CCC3)c1 1772617156 WQSJDBCQPVAXIG-MRXNPFEDSA-N 420.487 2.486 0 1 HEAF COc1cc(OC)c2c(=O)cc(C(=O)Nc3ccccc3S(C)(=O)=O)[nH]c2c1 1857754905 YPXNHOPSDNQBHB-UHFFFAOYSA-N 402.428 2.201 0 1 HEAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccn2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356289481 WIQKPOMQLZJSFQ-NPDDRXJXSA-N 408.477 2.368 0 1 HEAF CCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC 27095727 VZPAOLJPGFQEEK-ZWKOTPCHSA-N 419.522 2.318 0 1 HEAF O=C1COCC(=O)N1CCCCN1CCN(c2ncccc2-c2ccccc2)CC1 27704383 ZYEYMMNRQTZSCP-UHFFFAOYSA-N 408.502 2.036 0 1 HEAF N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCCCC2)cc1 39025304 MMLOIDMSBRJZAE-FQEVSTJZSA-N 413.566 2.280 0 1 HEAF in-vivo CCOc1ccccc1N1CCN(CCCCn2nc(-n3ccnc3)ccc2=O)CC1 45498306 GMWCWFZGYRHQSM-UHFFFAOYSA-N 422.533 2.430 0 1 HEAF in-vitro COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCN(C)C)cs2)c1 82083840 YBPPDCSMDAAFEX-LBPRGKRZSA-N 407.492 2.050 0 1 HEAF CN(C)CCCCOC(=O)CN(C)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085782 CAGHWXGGSIIQTJ-UHFFFAOYSA-N 403.435 2.027 0 1 HEAF O=C(C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccccc1 95907067 PYJWGHAHNKBDFY-AABGKKOBSA-N 403.523 2.233 0 1 HEAF CS(=O)(=O)N1C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@H](C1)N2CC(F)(F)F 100087814 YILSEUTWDHARNC-CLLJXQQHSA-N 413.259 2.423 0 1 HEAF Cc1noc(-c2ccccc2C(=O)N2C[C@@H]3CN(c4ncc(F)c(C)n4)C[C@@H]3C2)n1 116825780 AUZWOHIXNGZNEC-GASCZTMLSA-N 408.437 2.491 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1)O2 587408360 FTFILFUQFXVXGN-HXUWFJFHSA-N 418.471 2.163 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)n(C)c(=O)n(C)c2=O)N1 587703102 FRFWRLDKPBLDIW-WPPNPWJKSA-N 416.678 2.263 0 1 HEAF CCOC(=O)[C@@]1(c2cnn(CC)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962624594 AIYSRTFWFVRTBI-DHIUTWEWSA-N 422.485 2.357 0 1 HEAF NCc1cc(Oc2cccc(C(=O)NC[C@H]3CCC(=O)N3)c2)nc(C(F)(F)F)c1 1857616594 ISXSUKUXUPLGTD-CYBMUJFWSA-N 408.380 2.360 0 1 HEAF CC1=C[C@@H]2C3=C(C)CC[C@H](O)[C@H](O)C3=CC(=O)O[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@@H]1C 2356684204 NPNQDBPASMXQCD-QGDFTOCBSA-N 415.530 2.413 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2ccccc2Br)C1 61904749 VXJFDRPYDMYTAW-INIZCTEOSA-N 417.325 2.157 0 3 HEAF O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1 4393788 NEWBNFQOFWWYHJ-ZMCLOISQSA-N 410.557 2.406 0 1 HEAF O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(Cl)c(Cl)c1 13651432 BXFMABBKODHGOF-KRWDZBQOSA-N 411.266 2.440 0 1 HEAF O=C(Nc1nnn[nH]1)c1cc2n(Cc3ccccc3)c3ccc(Cl)cc3c(=O)n2n1 27765475 YXYHTKKVKSYJQW-UHFFFAOYSA-N 420.820 2.116 0 1 HEAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](NCC(F)(F)F)C3)nc21 29327111 AGQOJLVRPNKWLV-SECBINFHSA-N 400.332 2.065 0 1 HEAF Cc1ccc(NC(=O)[C@@H]2C[C@@]3(C)CC[C@]2(C)O3)cc1S(=O)(=O)N1CCOCC1 40979373 DEUZBUCHGCWINN-DBVUQKKJSA-N 408.520 2.302 0 1 HEAF Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1 95563836 RBXKFGUMEZSADC-UHFFFAOYSA-N 420.886 2.296 0 1 HEAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@@H]([C@@H]21)N3S(=O)(=O)N1CCCCC1 100406217 PLIXCWFJAQYYCJ-SLFFLAALSA-N 419.547 2.088 0 1 HEAF CC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 101584997 GQBVRCDDSNTLFU-IIRAPBMGSA-N 416.522 2.134 0 1 HEAF O=S1(=O)[C@@H]2C[C@H]3C=C[C@]2(O3)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(F)c1 195417012 UUMZUMUITWEZGE-OQEHDIDLSA-N 415.486 2.409 0 1 HEAF O=C1NC(=O)[C@@H](Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)N1 210806919 VLKPTFRBXUSPRJ-CYBMUJFWSA-N 419.422 2.328 0 1 HEAF CN1N=C[C@@H]2[C@H]1C(O)=C(C(=O)NC13CC4CC(CC(C4)C1)C3)C(=O)N2CCCCF 1911585515 BIOJTCHYQKYJPQ-SJPKXNSFSA-N 418.513 2.144 0 1 HEAF COC(=O)[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)C1CCCCC1 3842117 FHRJBYKWXIZRGI-LJQANCHMSA-N 401.507 2.159 0 1 HEAF biogenic COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 6921634 BALNSBXPZMXMJS-SFHVURJKSA-N 409.552 2.144 0 1 HEAF COc1cc([C@@H]2Oc3c(c(OC)cc4ccc(=O)oc34)O[C@H]2CO)cc(OC)c1O 13400465 IXSZNNRKGDOXQI-YJBOKZPZSA-N 416.382 2.398 0 1 HEAF biogenic,in-vitro O=c1c2[nH]c3ccccc3c2nc(O)n1CCN1CCN(c2ccccc2O)CC1 13523209 GBFNGIUKBXQBKO-UHFFFAOYSA-N 405.458 2.111 0 1 HEAF COc1cc2oc(-c3ccc(O)cc3)c(OS(=O)(=O)O)c(=O)c2c(O)c1OC 14779627 YLELFVGSHOFEAD-UHFFFAOYSA-N 410.356 2.070 0 1 HEAF biogenic O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1OCCN1CCN(c2cccc(Cl)c2)CC1 28468891 KQONSXLQFOLHMD-QXGSTGNESA-N 401.894 2.201 0 1 HEAF CNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)n3)cc2c2c1ncn2C 73142074 PFMNWZWEGMGUSI-UHFFFAOYSA-N 419.474 2.335 0 1 HEAF COC1CCC2(CC1)Cc1ccc([C@@H](O)C(F)(F)F)cc1[C@]21N=C(N)N(C)C1=O 150128175 CHYZMHUZMOSBMP-USVIQLHUSA-N 411.424 2.396 0 1 HEAF CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccsc1 195216336 AONRMRDRZVPDPA-TUIYHMDZSA-N 408.520 2.465 0 1 HEAF CCOC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587438641 QKWFMNYQYOFKBO-OPAMFIHVSA-N 401.459 2.393 0 1 HEAF COC(=O)[C@@]12COC[C@@H](C[C@@]3(C1)N[C@H](C)Cc1ccc(F)c(Br)c13)N2 587795189 NPTYBTBHACKSGK-NXRIOMJESA-N 413.287 2.012 0 1 HEAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@H](c2ccns2)N1 963731975 RRKJYTYLLHDEGQ-CMKODMSKSA-N 423.494 2.265 0 1 HEAF NS(=O)(=O)c1cccc(N=c2[nH]c(=NCc3ccccc3)c3ccccc3[nH]2)c1 1857547432 AWVQNXPWVWEELS-UHFFFAOYSA-N 405.483 2.477 0 1 HEAF Cc1[nH]c(=N)sc1S(=O)(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1857649805 FAFHKZIAOXKTGZ-YLFCFFPRSA-N 408.593 2.448 0 1 HEAF COc1ccc(NC(=O)N2C[C@@H]3CC[C@H](C2)N3c2[nH]c(=N)nc3scnc23)cc1 1857753918 IFSCQPNCDUUWSM-BETUJISGSA-N 411.491 2.393 0 1 HEAF COc1ccc(S(=O)(=O)NCCNc2nccc(-n3ccc4cccnc43)n2)cc1 1911580486 PRZQOGIGNFMZME-UHFFFAOYSA-N 424.486 2.215 0 1 HEAF CC1(C)O[C@@]2([C@@H]3C[C@H](CO)C[C@@H](CC4=CN[C](N)C=C4)C3)CC[C@H]1[C@](N)(CCO)C2 2356872634 NURRLMZSZSVFRY-PRIYMHJNSA-N 418.602 2.320 0 1 HEAF CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)N1CCSCC1 201480545 DPNZAQLMGXRQQF-KKSFZXQISA-N 424.563 2.064 0 3 HEAF Cc1c(C(=O)NC(C)C)sc2ncn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)c(=O)c12 2926725 ZWIOHXVWJUGOER-BETUJISGSA-N 404.536 2.409 0 1 HEAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)CN(C)C(=O)c1ccccc1 4547214 HBANKXBJEUJSCP-VQTJNVASSA-N 417.550 2.461 0 1 HEAF CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)CCc1ccccc1 27101695 YQQXZFGMNDTHMS-QZTJIDSGSA-N 404.507 2.177 0 1 HEAF O=C1CSc2c(cccc2OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)N1 27524167 PGAIECSQNAEQMI-QGZVFWFLSA-N 417.506 2.432 0 1 HEAF O=C(NCCCN1CCCC1)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1 28642089 FWAWGSBVNHEFQV-UHFFFAOYSA-N 424.476 2.093 0 1 HEAF Cc1cnc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2 38460221 VKHRKRHXPXOULC-UHFFFAOYSA-N 415.461 2.078 0 1 HEAF COc1cc(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)cc(OC)c1OC 40503578 QLKHXTLFANAEQA-UHFFFAOYSA-N 405.539 2.395 0 1 HEAF COC(=O)[C@H](Cc1ccccc1)N1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72124625 LFUIDCCBVMQKMF-PXNSSMCTSA-N 422.437 2.218 0 1 HEAF O=C(C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1 95903400 IHBMFOVJFIORJJ-HSALFYBXSA-N 421.513 2.372 0 1 HEAF CCOC(=O)C(=O)N1[C@H]2Cc3cc4c(cc3[C@H]1Cc1cc3c(cc12)OCO3)OCO4 101348005 UXEQRGIWLHIDSD-IYBDPMFKSA-N 409.394 2.430 0 1 HEAF N#Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c(F)c1 205041594 ROEWXNDIUABDJU-UUASQNMZSA-N 418.392 2.238 0 1 HEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 219005265 KKRLLOZYSOKOAF-ZTWSIRMXSA-N 421.877 2.312 0 1 HEAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3nc(Br)c[nH]c-3n2)cc1 586940939 KXYLINXMCUVLNP-VOTSOKGWSA-N 408.281 2.466 0 1 HEAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cs1 587013885 COXCRYHOJDHEAG-UHFFFAOYSA-N 409.493 2.359 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587821467 IHFLUTQQJMJIOF-LZVRBXCZSA-N 422.250 2.252 0 1 HEAF O=C1O[C@H]2[C@H](O)C[C@H]1[C@H]1[C@H]2N(Cc2ccccn2)C(=S)N1c1ccc(Cl)cc1 2356834672 KDRPNONTKXPLLH-RZFLPCETSA-N 415.902 2.386 0 1 HEAF Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1C 61945199 IWXSFNVMXJMPIJ-UHFFFAOYSA-N 407.430 2.192 0 3 HEAF CCCCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2 13860956 SHWNENMUVQNYBC-DOTOQJQBSA-N 423.579 2.432 0 1 HEAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCO)CC(=O)N21 15954138 DVVSYAZDRPABDL-AUSIDOKSSA-N 419.481 2.244 0 1 HEAF biogenic COc1ccc(CCC(=O)c2c(O)cc(O[C@@H](CCCO)C(=O)O)cc2O)cc1O 27429122 AAWKRLQXVOPGBS-IBGZPJMESA-N 420.414 2.232 0 1 HEAF COc1cccc2c1[C@H](c1ccc3c(c1O)C(=O)[C@@H](O)[C@@H](C)[C@H]3OC(C)=O)OC2=O 38498353 KDPCFCCEKYXANB-XCFQUKASSA-N 412.394 2.458 0 1 HEAF CNC(=O)c1ccccc1NC(=O)[C@H]1CC(c2cc(OC)c(OC)c(OC)c2)=NO1 84708120 AEYRBYDONRLFLO-GOSISDBHSA-N 413.430 2.204 0 1 HEAF COc1ccc(S(=O)(=O)NC2CCN(Cc3cccc(OCCO)c3)CC2)cc1 95785501 PGQPQYXYNHSOBY-UHFFFAOYSA-N 420.531 2.009 0 1 HEAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1CC1CC1 95879586 LFZHAXFGYXLCLA-KRXUUXHPSA-N 407.514 2.025 0 1 HEAF C[C@@H](O)Cc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586894105 ZWBSXHMZBWKDNW-MRXNPFEDSA-N 407.518 2.486 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2)CC1 586956252 BXRGNZVAGZSQPM-UHFFFAOYSA-N 419.894 2.131 0 1 HEAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](OCC(=O)c1ccc(F)cc1)CC(=O)N2 1772604105 GDNAHOIDDUAEIH-CQSZACIVSA-N 421.392 2.269 0 1 HEAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(Cl)nn3)CC2)N1 1857589228 IPDJBOFGMBSAOO-HNNXBMFYSA-N 416.791 2.329 0 1 HEAF CC1=C[C@H](C[C@@](C)(O)[C@@H](O)COc2c3ccoc3cc3oc(=O)ccc23)OC1=O 2356711613 IMLUWQFZCJUIHW-LGZJRCCHSA-N 400.383 2.292 0 1 HEAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1COCC[C@@]1(O)c1ccccc1)CC2 28567920 OAIHKLAKDSZBCG-ZJSXRUAMSA-N 407.514 2.092 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)NC[C@H]1C 95692461 UYCGUZMTEQILNL-TYILLQQXSA-N 416.478 2.021 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@@H]1C)N1CC[C@H]3[C@@]41CC[C@H](C)O 103015830 CNEADBPJIPHAPD-HQJURLHYSA-N 403.475 2.060 0 1 HEAF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)O)cc2)CC3)cc1 146470287 ICPHOTSSZMTZEI-UHFFFAOYSA-N 420.469 2.410 0 1 HEAF Cc1cc(NC(=O)c2ccc(N[C@@H](CO)Cc3ccc(Cl)cc3)nn2)n(C)n1 207331179 GXODOWMIXRAYDP-OAHLLOKOSA-N 400.870 2.440 0 1 HEAF CCCCCCNC(=O)CN(C)S(=O)(=O)c1ccc(N(C)C)c2nsnc12 584905517 YUOVTFFLGDNVBD-UHFFFAOYSA-N 413.569 2.074 0 1 HEAF in-vitro CC1=CC[C@H](O)[C@H](O)C[C@@H]2C(=O)O[C@@]34C(=O)N[C@H](CC(C)C)[C@H]3[C@H](C)C(C)=C[C@@H]4[C@H]12 2356825943 HGTZECQHPGDRBK-DYHKNPNGSA-N 417.546 2.349 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)[C@@H]3[C@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O 14681000 SWVWDNGFQHDELB-UUFPFFJJSA-N 418.486 2.028 0 1 HEAF endogenous,in-man CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1)C(=O)N[C@H](CC(=O)O)C(=O)CF 28456398 GAYROFNQFSYYJG-CJNGLKHVSA-N 416.833 2.089 0 1 HEAF N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C(=O)C1)Cc1cc(F)c(F)cc1F 71341591 NZYAICYOZPCDLX-MRXNPFEDSA-N 405.420 2.235 0 1 HEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccccc1 95886426 YYMKUGJQOKZIHH-CBPXPLCBSA-N 424.497 2.465 0 1 HEAF CC(C)(C)CO[P@@]1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@](C)(N)[C@@H]2O1 148167772 GOKGZDMFJLGDHD-RDFXKUSHSA-N 411.399 2.055 0 1 HEAF O=S1(=O)[C@@H]2C[C@@H]3C=C[C@@]2(O3)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(F)c1 169304903 UUMZUMUITWEZGE-MNVIUDHYSA-N 415.486 2.409 0 1 HEAF O=C([C@H]1CN(c2ccc3[nH]c(-c4cncc(C5CC5)n4)nc3n2)CCO1)N1CCCC1 221395428 ILLMMPYJMGLQOI-GOSISDBHSA-N 419.489 2.120 0 1 HEAF CCCCO[C@]1(OC)C(Br)=C[C@](O)(CC(N)=O)C=C1Br 238755927 IKUMLOOFWYUABH-JOCQHMNTSA-N 413.106 2.324 0 1 HEAF CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)[C@@H]2[C@@H]1C=NN2C 1911575713 HZHPBBMMMLWAJY-VVFHKRQHSA-N 400.523 2.194 0 1 HEAF COC(=O)[C@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1ccc(F)cc1 96020375 AZOZZCNEICAOKG-LJQANCHMSA-N 406.479 2.015 0 3 HEAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1C 3782331 LYGJAQLWHYPFBZ-JTQLQIEISA-N 416.478 2.442 0 1 HEAF O=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1S(=O)(=O)Cc1ccccc1 13446625 YAWUNQDKEJAYFI-FQEVSTJZSA-N 411.483 2.273 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](N)CC(=O)O 58533226 CJXZYZLVXBXXSU-MHZFIPTOSA-N 422.547 2.335 0 1 HEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C 95710914 GIMOKIYQERRXCK-TWOQFEAHSA-N 419.547 2.079 0 1 HEAF COCCN(C[C@H](O)Cn1c2cc(F)ccc2c2c(F)cccc21)S(C)(=O)=O 148479636 ZNNSTPXVJZGEOS-AWEZNQCLSA-N 412.458 2.342 0 1 HEAF COc1ccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 169691420 IQGODOYFXZSWNI-KYNGSXCRSA-N 413.426 2.427 0 1 HEAF Nc1nc(O)c2cc(CCCc3ccc(C(=O)NCCCC(=O)O)s3)[nH]c2n1 299821357 LBARNPDPBYSBEF-UHFFFAOYSA-N 403.464 2.077 0 1 HEAF O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1ccccc1 299840309 UXVUGHMRSBABSK-KBPBESRZSA-N 410.268 2.401 0 1 HEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(Br)ccnc4[nH]3)c2N)C1 586954333 AGDAACBYCKMLAT-UHFFFAOYSA-N 422.308 2.287 0 1 HEAF CC1=C[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)CCC(=O)[C@@H](O)CC1 1857636296 MDNVJNHIHGAMFS-UBSSXUKESA-N 417.546 2.338 0 1 HEAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356322108 WVNVIBYUEOGQPH-ZCNNSNEGSA-N 413.566 2.225 0 1 HEAF O=C(c1ccc(Cl)cc1)N1C[C@H]2COCCN2C2(CN(Cc3cccnc3)C2)C1 2356330007 NYJNYELRKAOCDV-FQEVSTJZSA-N 412.921 2.146 0 1 HEAF COc1ccc2c(c1)N[C@@](CCNC=O)(c1[nH]c3ccccc3c1CCNC=O)C2=O 205718631 YLVUSWPJEOUTSU-QHCPKHFHSA-N 420.469 2.105 0 3 HEAF O=C1C[C@@]2(C(=O)N1)c1ccccc1C(=O)N2Cc1ccc(Br)cc1F 576747 FUKNLWYHLGYICQ-SFHVURJKSA-N 403.207 2.486 0 1 HEAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3C=C[C@@H](O)CC3)cc2)cc1 27709734 KJUQRHGKOLRTFD-MBOZVWFJSA-N 417.483 2.421 0 1 HEAF CN(C)[C@](C)(c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1)C(F)(F)F 28642771 DXIPJWYCTPOXDK-MRXNPFEDSA-N 402.348 2.296 0 1 HEAF CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2cccc(C(N)=O)c2)c(Cl)c1 29341771 BHDHZHKLCVMVGQ-UHFFFAOYSA-N 400.870 2.203 0 1 HEAF CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2F)cc1 49112794 WHTOKCOXLADFOJ-ADAARDCZSA-N 408.491 2.047 0 1 HEAF C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1 64559536 WYSVOACQSLKOGO-MRVPVSSYSA-N 402.760 2.418 0 1 HEAF CC(=O)O[C@@H]1C(=O)[C@@H]2[C@@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@@H]3C[C@@]3(C)OC(=O)C[C@@H]([C@H]1C)[C@@]23C 70450852 DZLOCFUAYHTQEF-GNPBMHQCSA-N 420.502 2.077 0 1 HEAF biogenic,in-vitro O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2cccc(Br)c2)N1 95582458 JGBVIHLBVLJFBF-NXEZZACHSA-N 422.220 2.249 0 1 HEAF CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)[C@H](O)CNC1CCCC1 95591399 VTJOSQPOKOHICQ-XZOQPEGZSA-N 416.610 2.476 0 1 HEAF O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC3(CC2)COC3)C1 140158093 ZWYRDFXIXMZHFK-UHFFFAOYSA-N 404.474 2.209 0 1 HEAF CNC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1 169312505 QDAMPVLVKMZFDE-UHFFFAOYSA-N 421.509 2.107 0 1 HEAF Cc1ccc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC2)cc1F 230565113 NXKBIPCLCYSQIY-HXUWFJFHSA-N 422.504 2.420 0 1 HEAF CCN1C(=O)c2cccc3c(S(=O)(=O)NC4(C(N)=O)CCCCC4)ccc1c23 653733723 UBSDXGFEAXPWCX-UHFFFAOYSA-N 401.488 2.286 0 1 HEAF C[C@@H](CC(=O)N1CCC(O)([C@@H](C)n2cnc3c(cnn3C)c2=O)CC1)c1ccccc1 1857637214 VFZGEGYKHZBWLQ-DLBZAZTESA-N 423.517 2.238 0 1 HEAF CCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(C)[C@H]4CO)CC2)cn1 1857754186 RBQANJGOELKTCL-SFHVURJKSA-N 412.490 2.351 0 1 HEAF O=C(COC(=O)[C@H]1CCCN1C(=O)c1cccs1)Nc1ccc2c(c1)OCO2 3233437 CTWILEZVXPKAKV-CYBMUJFWSA-N 402.428 2.263 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1ccsc1 61895854 QTIGTSCNZBESRA-KRWDZBQOSA-N 412.920 2.440 0 3 HEAF COCCCN1C(=O)[C@@H](CC(=O)NCC2CCCCC2)CC(C(=O)N(C)C)=C1C 61920979 HNIHBHCAOMRIBV-GOSISDBHSA-N 407.555 2.320 0 3 HEAF CC(C)c1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](N)C(C)C)CC2)cc1 8236192 OQGAUEAFOSLNDR-OXJNMPFZSA-N 416.566 2.475 0 1 HEAF biogenic Cc1cccc(NC(=O)N[C@H]2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)c1 26820252 KKTVXTKJKYRMBP-HXUWFJFHSA-N 420.517 2.113 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO2 95889531 HSFDRZMOUIJELO-JLJPHGGASA-N 405.451 2.073 0 1 HEAF C[C@H]1CCCN(C(=O)CC[C@@H](NC(=O)c2cc(-c3ccccc3)nn2C)C(=O)O)C1 473146796 DIVAEWJIJWMPTG-DOTOQJQBSA-N 412.490 2.309 0 1 HEAF CCOC(=O)Cn1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nn1 587583739 XEULLFFFKJLDAO-NQIIRXRSSA-N 409.398 2.424 0 1 HEAF CN(C)CC1CCN(CCn2nc(-c3c[nH]c4nccc-4c3)c3c(N)ncnc32)CC1 653882308 KUCNBQPAJZRQMJ-UHFFFAOYSA-N 419.537 2.177 0 1 HEAF C[C@@]1(c2cccc(-c3ccncc3)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963214618 KJOCAPVUOHAIKD-MZLICYQSSA-N 413.481 2.493 0 1 HEAF COc1cc(C(=O)[C@H](CO)Oc2c(OC)cc(C=CCO)cc2OC)ccc1O 2356488688 WUTBSKOEBJLHDN-IBGZPJMESA-N 404.415 2.046 0 1 HEAF COC(=O)[C@@H]1C2=CC[C@H](O)[C@@](C)(CC[C@H]1C(=CC[C@@H](O)C(C)(C)O)COC(C)=O)C2 2356543741 SKUXBRSPQCLBOB-UFWNDYSESA-N 424.534 2.284 0 1 HEAF C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1 13478998 BFGJLWHZJPYNTP-YKABJYHKSA-N 410.474 2.117 0 3 HEAF CC(C)N(C)c1ncnc2c1ncn2[C@H]1CN(CCc2ccccc2)C[C@@H](CO)O1 61927110 DETAOKLSCQUPEI-RBUKOAKNSA-N 410.522 2.105 0 3 HEAF O=C(O)c1ccn(-c2cc3c(cc2C(F)(F)F)nc(O)c2nc(C(=O)O)nn23)c1 13532600 ICSNMCAHMCVSOB-UHFFFAOYSA-N 407.264 2.189 0 1 HEAF CCCCC/C=C/[C@@H](O)[C@H](O)/C=C/c1c(C[C@@H](O)C(C)(C)O)ccc(O)c1CO 15104240 YGAOKHUBSRHQKB-JXCPHIQSSA-N 408.535 2.430 0 1 HEAF COc1ccc(CCNC(=O)CSC2=NS(=O)(=O)c3ccccc32)cc1OC 20286999 CDJWXYIONKAJTA-UHFFFAOYSA-N 420.512 2.245 0 1 HEAF CN[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O 28222495 RYSAJDTWFKDGPO-FGZHOGPDSA-N 403.486 2.211 0 1 HEAF CN1C(=O)NC(=O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12 28528074 UWEUYZOZQMIHHL-AWEZNQCLSA-N 423.404 2.017 0 1 HEAF COc1cc2c(cc1OC)[C@H](C)N(C(=O)CCN1C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C1=O)CC2 195287778 IGEZAFVOCVYQQE-VOFPGOCBSA-N 424.497 2.347 0 1 HEAF COC(=O)CN1CCC2(CC1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963195522 LWZXREMAENKLBR-CQSZACIVSA-N 420.815 2.422 0 1 HEAF C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)Nc1ccc2nccn2c1 1911577441 MUTDVJUILANKHZ-GFCCVEGCSA-N 406.450 2.156 0 1 HEAF CCO[C@@H]1O[C@@H]2O[C@]3(CC[C@]2(O)[C@@H]1O)[C@H](C)C[C@@H]1OC(=O)[C@]2(C)CCC[C@]3(C)[C@@H]12 2356628408 ROLCCWPTXCTWNC-HGQVCDKGSA-N 410.507 2.124 0 1 HEAF Cc1noc(C)c1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccccc1Cl 61908545 WYRSEGHBNGCBOQ-KRWDZBQOSA-N 411.867 2.055 0 3 HEAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)cc1OC 16043065 GBMDCLKOZOHTBK-VGSWGCGISA-N 405.454 2.500 0 1 HEAF biogenic O=C1N[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2C(=O)N1Cc1ccccc1 25411910 AZJPYUVAFJOWHD-IAGOWNOFSA-N 419.890 2.224 0 1 HEAF biogenic CNC(=O)N(C)C(=O)O[C@H]1C=C[C@@]23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1 27656869 PMEGNRORQVWTGF-HTZUNMPGSA-N 401.463 2.266 0 1 HEAF CCc1cc(Br)ccc1S(=O)(=O)NC[C@H](O)CN1C[C@H](C)C[C@@H]1C 28892220 KAXSUUHPVKUEOE-WWGRRREGSA-N 419.385 2.381 0 1 HEAF Oc1ccc(OC[C@H](O)CNC2CCN(c3ncnc4sccc34)CC2)cc1 64548924 MWSQIHKQICLHCJ-MRXNPFEDSA-N 400.504 2.395 0 1 HEAF O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O 147226520 RJYQONUBHSBQJP-IBGZPJMESA-N 402.813 2.140 0 1 HEAF C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3cccnc3)n2)C[C@@H](N)[C@@H]1O 168548851 GDARJPADPPAMKE-CQURBHOASA-N 422.464 2.074 0 1 HEAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCNC(C)=O 1772615975 IZXOCXZXOYOHPU-UHFFFAOYSA-N 419.551 2.482 0 1 HEAF CCNC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1 1772633898 BFFGIXXVNWLHFA-LBPRGKRZSA-N 422.308 2.190 0 1 HEAF Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ncccc32)cc1 1857581311 WLWKDYFUFSFMIA-UNOMPAQXSA-N 413.437 2.317 0 1 HEAF N=c1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CC[C@](O)(CN)C3)nc2[nH]1 1857606233 ZNCBLNKUOFDECU-SFHVURJKSA-N 405.289 2.311 0 1 HEAF CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 6772537 QXFOSDCGBGFYPQ-UHFFFAOYSA-N 415.471 2.033 0 3 HEAF CC[C@H](C)[C@H](N)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1 13478091 WKRPVPDBZBMSGA-JHVJFLLYSA-N 409.538 2.021 0 3 HEAF CCN(CC)C(=O)[C@@H]1CCCN(c2ccc3[nH]c(=O)c(CCSC)nc3n2)C1 4048737 DAJXFJMJAJBHDQ-CQSZACIVSA-N 403.552 2.308 0 1 HEAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4077288 UEAOWNBPPMBFEG-GGPKGHCWSA-N 410.474 2.222 0 1 HEAF NC(=O)c1ccc(Oc2ccc3c(c2)CCCN(CCCN2CCOCC2)C3)nc1 28825049 CUKGRYLQUUNDMV-UHFFFAOYSA-N 410.518 2.443 0 1 HEAF COc1ccc(CCOC(=O)CCNC[C@@H](O)COc2ccccc2)cc1OC 29206377 XGNZYEDDYSKZHR-GOSISDBHSA-N 403.475 2.209 0 1 HEAF O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccncc1 73159326 NMALCZCKUYGHAY-UHFFFAOYSA-N 415.452 2.232 0 1 HEAF CC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@](C)(O)[C@@H](O)[C@@H]21 238770824 WSNJPVCNURDQDC-NBHJVPQVSA-N 401.459 2.299 0 1 HEAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(N)ncnc2[nH]1 586934519 AUQGLACBRMDQKU-LBPRGKRZSA-N 406.537 2.325 0 1 HEAF COC(=O)COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OC 963227278 GJNMTVFHLPQCPO-PGRDOPGGSA-N 422.437 2.484 0 1 HEAF CCOC(=O)C1CCN(C(C)(C)[C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)CC1 963521827 CJWGAVSMNKGIPY-LPHOPBHVSA-N 404.507 2.394 0 1 HEAF COCCNC(=O)c1cc([C@@]2(c3ccc(F)cc3)c3nn(C)cc3CCN2C)c[nH]1 963954448 KLGGXODKWMBYTG-QFIPXVFZSA-N 411.481 2.043 0 1 HEAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CNC4CCN(C)CC4)O3)no2)cc1 2356510457 ZKOSZOKGYSBARL-XJUOHMSHSA-N 415.534 2.485 0 1 HEAF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1 61922834 ZQPIRYHZQRYESG-WELBPKCISA-N 417.506 2.223 0 3 HEAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4cnccn4)CO[C@H]23)cc1 4259140 SCMDWZINILQPMP-WJFTUGDTSA-N 412.446 2.113 0 1 HEAF biogenic CCCCNS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3ccc4[nH]ncc4c32)cc1 14945783 YUJZDAUCYWRKAP-UHFFFAOYSA-N 412.475 2.079 0 1 HEAF COc1ccc([C@H]2[C@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 26162716 URXLBKJEOVKBRG-ICSRJNTNSA-N 416.430 2.323 0 1 HEAF COc1ccc([C@H]2[C@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cn1 26171931 QGSUTLRXOMXTSU-HKUYNNGSSA-N 402.403 2.136 0 1 HEAF CC(C)C[C@H](OC[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O 28016581 QHXUYFFSSPAUKC-MSOLQXFVSA-N 406.479 2.420 0 1 HEAF COC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(=O)(=O)c1ccccc1 40953133 UYJOQDJNVXQEPP-NYQNCTAXSA-N 415.467 2.248 0 1 HEAF O=C(CN1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@H]2CO 95877822 OBYHSUOWYSOUPL-APTRMMRNSA-N 407.514 2.362 0 1 HEAF O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(CCc3ccccn3)ccc1-2 142851344 CMMVXNAUFZNASV-FQEVSTJZSA-N 419.481 2.441 0 1 HEAF NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccccc4)n3)sc2c1 299820875 IVUHHVJYLLLZTI-UHFFFAOYSA-N 400.441 2.495 0 1 HEAF CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@]4(C)[C@@H](O)[C@@H]32)CC1 504338762 PGYFRFCVPWSCKX-MVMCJQKDSA-N 406.523 2.046 0 1 HEAF biogenic CC(=O)c1ccc2c(c1)[C@@H](c1nncn1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962620496 AFQDQGFJZIXPFP-HOTGVXAUSA-N 400.435 2.354 0 1 HEAF Cn1cc(-c2c[nH]c3ncc(F)cc23)[nH]c(=N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1=O 1857555723 MWTWRIBPVSKTAI-VOGSPBGVSA-N 411.437 2.186 0 1 HEAF CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3nc(C)c[nH]3)CC2)c1Cl 1857577853 KGPBMAROMMRKCL-KRWDZBQOSA-N 419.957 2.237 0 1 HEAF CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](OC(C)=O)C(C)=C2C=C[C@@](C)(O)[C@@H]21 2356524932 GWKUMJYXLPVAEX-SXWGJLOLSA-N 404.459 2.241 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(CO)C[C@H](C)[C@@H](O3)[C@H](O)C[C@H](C)C(=O)C[C@H]1OC2=O 2356714623 DDAHCKDQWUJWKG-WFMWALPXSA-N 410.507 2.436 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2ccc(C(F)(F)F)nc2C)C1 61902484 DWSGKVXAMOFCJN-MRXNPFEDSA-N 421.441 2.117 0 3 HEAF O=C1C[C@H](NC(=O)C(F)(F)F)c2c(Br)sc(N3CCNCC3)c21 1638245 BPIWZNACZGORGD-LURJTMIESA-N 412.231 2.226 0 1 HEAF CCCCn1c(=O)c2c(ncn2S(=O)(=O)Cc2ccccc2)n(CCCC)c1=O 13806663 DZFTVPIHZOONHV-UHFFFAOYSA-N 418.519 2.338 0 1 HEAF CCN1CCC[C@@H]1CNC(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O 20574623 BAEQLXSPUFFCAC-MRXNPFEDSA-N 413.453 2.181 0 1 HEAF O=C(O)CN1C(=O)[C@@H](N[C@H](CCc2ccccc2)C(=O)O)CSc2ccccc21 29318115 UWIKUJFVCXNPLG-CVEARBPZSA-N 414.483 2.254 0 1 HEAF NCCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208804 QUOBCFQRUNGXPO-SFHVURJKSA-N 417.469 2.342 0 1 HEAF COCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(C(=O)N(C)C)c4)cc3[C@@H]21 95878811 GITVRLFUNGOERH-JMUQELJHSA-N 423.513 2.378 0 1 HEAF CC(=O)C1CCN(c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1 139829354 OJCUGSPXFCNMDX-UHFFFAOYSA-N 404.474 2.398 0 1 HEAF C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21 169307427 KDIKLUVXDINZHL-AWEZNQCLSA-N 404.478 2.081 0 1 HEAF CC[C@@H](O)C[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169334549 WXCVDEUJZBRYIT-RNLJGDDXSA-N 403.475 2.060 0 1 HEAF C[C@@H](O)Cn1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21 169706808 PAJDGKAXRPLQSA-UKRRQHHQSA-N 405.462 2.070 0 1 HEAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1 587250657 VQLXSRAKPCAXED-UHFFFAOYSA-N 402.476 2.465 0 1 HEAF O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1ccncc1 1772622585 KQMMDSQUSILEPP-CALCHBBNSA-N 400.446 2.362 0 1 HEAF NS(=O)(=O)c1ccc(Nc2nc(-c3ccc4c(c3)OCO4)c3ncnc-3[nH]2)cc1 1772648875 WUFIBTIOCTWHPO-UHFFFAOYSA-N 410.415 2.091 0 1 HEAF CCc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)cc1 4873209 QEUSNEZPQOHWTN-UHFFFAOYSA-N 403.442 2.385 0 1 HEAF CCN1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1 23360551 ADUMYZLFDDEFPS-UHFFFAOYSA-N 423.521 2.424 0 1 HEAF CC(C)C[C@@H](OC[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O 28016567 QHXUYFFSSPAUKC-ZWKOTPCHSA-N 406.479 2.420 0 1 HEAF O=C(O)c1cn2c3c(c(N4CC[C@@H](CNC5CC5)C4)c(F)cc3c1=O)OC[C@@H]2CF 40429788 RJQYIYXFSVWUEV-AAEUAGOBSA-N 419.428 2.320 0 1 HEAF Cc1ccc(-c2nc(C(=O)N[C@@H](C(=O)N[C@@H]3CCCCNC3=O)C(C)C)co2)cc1 82069980 YEDOVAOMKOGGSV-SJLPKXTDSA-N 412.490 2.189 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)cc2F)[C@@H]2CCCCN2)sc1CO 84669619 QOSLGJOEKGFZOZ-HOCLYGCPSA-N 424.473 2.160 0 1 HEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCC1 95884727 PGDPOTVTQYFQEK-BURNTYAHSA-N 424.488 2.133 0 1 HEAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1 136922873 ZWFXQRZRIJWDDF-OAHLLOKOSA-N 405.451 2.289 0 1 HEAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccc(O)cc1 169289918 CUOXOXVKZMANOK-OLAHIETCSA-N 418.490 2.110 0 1 HEAF C[C@H](COc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)c(CS(=O)(=O)N(C)C)c1 169320060 QYJIFPYUVFBTRF-WHSLLNHNSA-N 422.547 2.263 0 1 HEAF CCCCNC(=O)NCC(=O)NC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169330298 MJLVWHQLOVTJQU-KIYOUWNCSA-N 409.527 2.197 0 1 HEAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(O)nc(O)nc3[nH]2)C[C@@H]2CCCC[C@H]21 586960064 MQLQBPLAELUHEX-YUTCNCBUSA-N 415.475 2.459 0 1 HEAF CC1=CC[C@H](O)[C@H](O)C[C@@H]2C(=O)O[C@@]34C(=O)N[C@H](CC(C)C)[C@H]3[C@@H](C)C(C)=C[C@@H]4[C@H]12 2356825945 HGTZECQHPGDRBK-MYTRHFSMSA-N 417.546 2.349 0 1 HEAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@@H]1CN1CC[C@H](O)C1 11687143 MWBCFEIPAGCOES-YOEHRIQHSA-N 409.317 2.383 0 1 HEAF Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCC2 59855333 SMZVQCAMELNWOP-UHFFFAOYSA-N 418.545 2.139 0 1 HEAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)OC2[C@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C1 64526919 VHQZXUBTPDOCIZ-QOOKYHPHSA-N 407.511 2.402 0 1 HEAF CC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1 84726115 RFOKSSJFXAFUBB-UHFFFAOYSA-N 422.470 2.228 0 1 HEAF CNC(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1 95603177 UKVIZZGJDGTFIV-UHFFFAOYSA-N 424.530 2.054 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](F)CN23)cc1 96941606 FWKXHZSCYDFWRO-SLHNCBLASA-N 424.451 2.378 0 1 HEAF CC(C)Oc1ccccc1N1CCN(CC(=O)CC(=O)CN2CCCCC2=O)CC1 100855406 KBBRTQPTKZOUOZ-UHFFFAOYSA-N 415.534 2.137 0 1 HEAF CC(C)(C)[C@@H](NC(=O)c1cc(OCC(F)(F)F)c(N2CC(F)(F)C2)cn1)C(N)=O 149252910 CWHFOYQGJATTBL-LBPRGKRZSA-N 424.370 2.108 0 1 HEAF COc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(F)cn2)C3)n1 473162465 CFCHVDPOZYYMPD-KBMXLJTQSA-N 424.436 2.277 0 1 HEAF CCn1cc(Br)c(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)n1 586999569 BGYBMFNCXJSBSV-UHFFFAOYSA-N 412.313 2.383 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(S(=O)(=O)N3CCOCC3)c1)O2 587409298 LHFYCWKPXKNKHJ-OAQYLSRUSA-N 416.499 2.479 0 1 HEAF COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H](N)CO 1857579552 IXWNTLSTOZFSCM-OAHLLOKOSA-N 402.447 2.150 0 1 HEAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@@H]2[C@@H]1O 2356867672 WULCZKQGLVVAHJ-RTQAYRQUSA-N 406.567 2.199 0 1 HEAF COC(=O)[C@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1ccc(C)cc1 96020400 VMZKBHHRCFHYNE-HXUWFJFHSA-N 402.516 2.184 0 3 HEAF Cc1cccc(C)c1NC(=O)[C@]1(C)CSCC(=O)N1CCCN1CCOCC1 199231958 YZFTYXAPAHFUGM-NRFANRHFSA-N 405.564 2.298 0 3 HEAF COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 2169973 YJGVMLPVUAXIQN-UOWJPWOOSA-N 414.410 2.409 0 1 HEAF Cc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c(N)c1[C@H](C)O 13974102 DIQKPILUKQTMTP-HNNXBMFYSA-N 405.930 2.053 0 1 HEAF COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccccc2Cl)c1=O 20131563 UCVIGSRFUKANES-UHFFFAOYSA-N 422.828 2.431 0 1 HEAF Cc1nccn1N[C@@H]1c2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)(C)[C@H]1O 26021983 MXQCAHJUTSCUKK-MOPGFXCFSA-N 420.535 2.183 0 1 HEAF C[C@]12CC(=O)[C@@H]3[C@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@@H]1CC[C@@]21OCO[C@]12COCO2 40496595 CRFLMPYREFTPKJ-DKFMLRBVSA-N 422.474 2.286 0 1 HEAF N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](SCc2cccnc2)C[C@H]1C(=O)O 98209282 ZHXWLXZCNVHJFZ-IVAOSVALSA-N 415.559 2.163 0 1 HEAF in-vitro CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1 101371167 VHQZXUBTPDOCIZ-XHWSBTFWSA-N 407.511 2.402 0 1 HEAF CON(C)C(=O)C(=O)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 103236750 KJIBQRRNKJYAQJ-UHFFFAOYSA-N 414.506 2.413 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCN(c2ccccc2Cl)CC1 195353436 QMTGJEPACBJRHG-IONDEXAJSA-N 413.905 2.186 0 1 HEAF NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Br)cc3)ccc2=O)cc1 653688026 WNJFYNRNBYCFGQ-UHFFFAOYSA-N 406.261 2.309 0 1 HEAF O=C(NCc1ccccc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857564336 XNJGQGZYVDSHIV-UHFFFAOYSA-N 410.499 2.451 0 1 HEAF CCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)[C@H](O)[C@H]3[C@](C)(C(=O)OC)[C@@H](O)CC[C@]23C)[C@@H]1C 2356540432 XNWMGVQQWDGSEE-PDTKYPCVSA-N 422.518 2.038 0 1 HEAF COc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(C)cc3)n2)c1OC 4115456 GZUGWGQRRGTKKN-UHFFFAOYSA-N 417.443 2.247 0 3 HEAF CCCCCn1nnnc1[C@](C)(Cn1nccc1C(=O)OC)NCc1ccco1 205857891 ZQYODGGHQJZMIG-IBGZPJMESA-N 401.471 2.145 0 3 HEAF CC(C)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)N1CCCNCC1 82082468 VXVFHBYFKYAENM-QGZVFWFLSA-N 401.536 2.463 0 1 HEAF O=C(C1CCOCC1)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(Cc1cccnc1)C2 95794225 OPASVPIJKXADLH-FCHUYYIVSA-N 407.514 2.050 0 1 HEAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891937 WWXWQLOKDCUCLW-QGPMSJSTSA-N 419.478 2.160 0 1 HEAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCCCO 101035249 IMCYVQVRBHUDEI-UHFFFAOYSA-N 413.455 2.041 0 1 HEAF Cn1ccnc1[C@H](O)[C@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1 205134401 XBMGVPADQNHDRH-OXJNMPFZSA-N 408.506 2.150 0 1 HEAF Cc1c(C[C@H](O)COCc2ccccc2)n(COCC[Si](C)(C)C)c(=O)[nH]c1=O 221725517 OBLFXBPXZPMZPW-SFHVURJKSA-N 420.582 2.278 0 1 HEAF CCC[C@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@@H]12 253837512 BJDOEQCQNLBDBQ-MMKITMNJSA-N 403.475 2.060 0 1 HEAF CCOC(=O)Cc1ccc2nc(COc3ccc(S(N)(=O)=O)cc3C)[nH]c2c1 586930587 SNGAAVXKSUILEE-UHFFFAOYSA-N 403.460 2.203 0 1 HEAF O=S(=O)(NCc1nc2nc(Cl)c[nH]c-2n1)c1ccc(Br)s1 586941917 GENCDTUJYJHDNQ-UHFFFAOYSA-N 408.690 2.260 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3c(C(N)=O)cnn3c2)N1 587793192 KFIMXTCJEPRZMU-VXJOIVPMSA-N 404.243 2.353 0 1 HEAF CCOC(=O)[C@](C)(OC(C)=O)[C@]1(C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962765837 NQUXZHNBIDJDSY-QGTPRVQTSA-N 401.381 2.432 0 1 HEAF C[C@@]1(c2ccc(-c3ccncc3)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963206659 QDFOQIJOHLOURR-MZLICYQSSA-N 413.481 2.493 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CCc1ccccc1 61930905 JLOOUILDRMPNGA-FQEVSTJZSA-N 422.453 2.394 0 3 HEAF COc1ccc(C(=O)NC(=S)NCCOCCN(C)Cc2ccccc2)cc1 3787615 ZEMPGLFHJOJMQU-UHFFFAOYSA-N 401.532 2.448 0 1 HEAF O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1 28640454 YKQRXGQZAGVEJY-UHFFFAOYSA-N 424.476 2.093 0 1 HEAF in-vivo Cc1ccc(Cl)c(S(=O)(=O)N[C@H](CCC(=O)NC(C)C)C(=O)NC(C)C)c1 40900493 ODAJPCMYAVGWIK-OAHLLOKOSA-N 417.959 2.125 0 1 HEAF CC/C=C/COc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 71331085 PYAANSFDGRQQCG-NFQFPNEVSA-N 414.498 2.137 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)N[C@H]3CCCCNC3=O)C2)co1 82069366 MJPLJEQOZVIMIP-WMZOPIPTSA-N 424.501 2.287 0 1 HEAF O[C@](Cc1cn(Cc2cccc(F)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84620147 VZJDWMIRYTVPMV-HXUWFJFHSA-N 414.391 2.466 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2cccc(N3CCCC3)c2)n1 114079066 NUMQRUYULXVQRY-UHFFFAOYSA-N 405.506 2.451 0 1 HEAF Cc1csc(-c2cccc(Cn3c(=O)c4c(=O)c5[nH]cc[nH]c5c(=O)c4c3=O)c2)c1 141145561 MSGTUMGTRICNIV-UHFFFAOYSA-N 417.446 2.415 0 1 HEAF O=S(=O)(C[C@]12[C@@H]3[C@@H]4[C@H]3[C@@H]3[C@H]1[C@H]2[C@@]4(Br)C31OCCO1)c1ccccc1 195440067 LPJIMKSTCPWMPF-AMTHFAOHSA-N 409.301 2.089 0 1 HEAF O=C1N[C@H](Cc2ccccc2)C2(CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)O1 253669695 HHFUTEBXXPDIDD-STZQEDGTSA-N 424.497 2.373 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 255237725 MULICLCRGFYQJF-XZGXYNADSA-N 406.519 2.432 0 1 HEAF O=C(O)C1=C2CCCN2C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587592922 ZKGPIFSYCIYGKD-GCJKJVERSA-N 407.378 2.457 0 1 HEAF CCOC(=O)C(C(=O)OCC)[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962984928 ADLXSCJLNYQVBW-BBATYDOGSA-N 419.808 2.175 0 1 HEAF Cc1ccc([C@H](Nc2c(NC3=CC=CN(C)[C@H]3O)c(=O)c2=O)[C@@H]2CCCS2)o1 1772645021 WOBYQWNRYZGWRU-AVYPCKFXSA-N 401.488 2.306 0 1 HEAF O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)C1CCCCC1 2356866410 WPCZMAUUVHBVSW-CGXNFDGLSA-N 412.490 2.261 0 1 HEAF CS(=O)(=O)Nc1cc2c(cc1S(=O)(=O)c1ccc(F)cc1F)C(=O)CC2 13744824 HPAFNENNXFATCF-UHFFFAOYSA-N 401.412 2.298 0 1 HEAF COC(=O)[C@H]1CCCCN1C(=O)CC[C@@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1 14992979 MAWSXPJSDSLZBH-VGOFRKELSA-N 420.481 2.360 0 1 HEAF CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC(=O)[C@H]3CO[C@H](c4ccoc4)C[C@@]3(C)[C@H]2C1=O 36221622 UOHZVTISHAIGDV-UNHXGBIRSA-N 404.459 2.472 0 1 HEAF O=C(Cc1ccccn1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 40918951 RLDFIJKVRGNHNN-UHFFFAOYSA-N 414.314 2.464 0 1 HEAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccccc1 43527425 RZNOYJSVSLLEPI-XPWALMASSA-N 419.573 2.344 0 1 HEAF biogenic COc1ccc([C@H]2C[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO 45259311 MRXKEWDMRDRUAD-OAGGEKHMSA-N 416.474 2.250 0 1 HEAF COC(=O)C/C=C\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 95554620 XIVGINHUYULOGM-NSMBRIHFSA-N 402.487 2.406 0 1 HEAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)N3CCCCC3)O[C@@H]2CO)c1 95677833 LPRUTVLBIHKZIS-GUDVDZBRSA-N 405.495 2.128 0 1 HEAF Cc1ccc(F)cc1S(=O)(=O)N1CCN(Cc2cccc(OCCO)c2)CC1 95785476 CJMCZNIBYUXQQC-UHFFFAOYSA-N 408.495 2.012 0 1 HEAF O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 103561400 IMHLLJHMUFLSAE-TXXUCJGISA-N 424.478 2.075 0 1 HEAF NC(=O)Cc1csc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)n1 218630430 NKZYFQTWPBZWNP-UHFFFAOYSA-N 403.483 2.369 0 1 HEAF COc1ccc([C@H](CN)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cn1 219317113 XJTLKGSNWAMFGV-SFHVURJKSA-N 423.496 2.091 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(C(=O)N3CCC[C@@H](N)C3)n2)n1 224890293 FZTSRAGTHKAPKA-MRXNPFEDSA-N 414.473 2.144 0 1 HEAF N=C(N)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586942941 RSQNLEAXSJTASW-UHFFFAOYSA-N 414.310 2.149 0 1 HEAF CCCCNS(=O)(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966281 DNCQMAOGXWWPMG-UHFFFAOYSA-N 409.493 2.135 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(S(=O)(=O)NCCCC(=O)O)cc1)O2 587409706 NUBZFVYCPFXEQX-SFHVURJKSA-N 418.471 2.427 0 1 HEAF O=C(NCc1cccnn1)c1coc(C2CN(CCc3nc4cccc(F)c4[nH]3)C2)n1 1857549330 MTOGOEJAMVEPHQ-UHFFFAOYSA-N 421.436 2.052 0 1 HEAF NCCNS(=O)(=O)c1cccc(N=c2ccc3nccc(-c4ccncc4)c3[nH]2)c1 1857752059 IEKIKQPDPZXJRK-UHFFFAOYSA-N 420.498 2.094 0 1 HEAF CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@H](C(C)=O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356570809 WPNDRNNDZTUDEL-KIYOLDMBSA-N 406.519 2.143 0 1 HEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 2356780613 FOQIKYGEURAXIR-VGXDLSQNSA-N 418.530 2.184 0 1 HEAF O=C(CN1CCC(NC(=O)NC2CCCC2)CC1)Nc1ccc2c(c1)OCCO2 203475271 XGVJSJRJPGDYRI-UHFFFAOYSA-N 402.495 2.103 0 3 HEAF COc1ccc([C@@H]2[C@@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 26162695 URXLBKJEOVKBRG-UYAOXDASSA-N 416.430 2.323 0 1 HEAF COc1cc(CC(=O)NC[C@H](COCc2ccccc2)COC(C)=O)ccc1O 26741557 YCMRRYDINBDMRT-LJQANCHMSA-N 401.459 2.456 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)[S@](c1cccc(Br)c1)=NS2(=O)=O 73156547 POTNWSQAUAOCHG-HXUWFJFHSA-N 421.319 2.019 0 1 HEAF N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)Cc1cc(F)c(F)cc1F 84690996 RABCMFOALSUEDW-MRXNPFEDSA-N 423.410 2.488 0 1 HEAF O=C(NC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCC1 95796817 DCSNORQBDOJRNF-PJIZGREPSA-N 413.562 2.451 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ncccc4-c4nc(C)no4)C[C@H]3C2)n1 116822473 ZEXGLNGEVWWLAO-IYBDPMFKSA-N 405.462 2.055 0 1 HEAF C[C@@]1(O)CCN(c2nc(=O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)[nH]2)C1 220635262 PZJWLBBHAVSBAC-WAIKUNEKSA-N 420.517 2.110 0 1 HEAF COC(=O)[C@@]12COC[C@@H](C[C@@]3(C1)N[C@@H](C)Cc1cc(Br)c(F)cc13)N2 587800062 ZUJPGTYYJQVZJB-WZSBDJKSSA-N 413.287 2.012 0 1 HEAF Cc1c(O)ccc2c1[C@@H](c1c(Cl)nc(N)nc1N1CCCC1)N[C@H](C(=O)O)C2 963474848 XKBIGCGVJLJONV-NHYWBVRUSA-N 403.870 2.015 0 1 HEAF O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NCCc1nc2ccccc2[nH]1 4102765 RHRRFEFAZRRSAC-UHFFFAOYSA-N 421.480 2.443 0 3 HEAF C[C@@H]1O[C@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C[C@@H](O)[C@@H]1O 14768338 NORMTIXLPBZOKX-JMWHLAPCSA-N 400.383 2.149 0 1 HEAF biogenic COc1cc(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2O)cc(OC)c1OC 28468691 RGVZPXBMAGNCEB-PKOBYXMFSA-N 418.446 2.148 0 1 HEAF CCCN([C@H]1COc2cccc(OC)c2C1)N1C(=O)c2ccccc2S1(=O)=O 28762918 FWPOIWGFXYLOEV-CQSZACIVSA-N 402.472 2.470 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@]12O 71317370 ABFOJGYAILKEJB-MTJRIOAFSA-N 418.486 2.172 0 1 HEAF O=C(NCc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72106030 CHKAMWAHDXPJLP-NHCUHLMSSA-N 424.501 2.212 0 1 HEAF COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H](C)CN2 82211972 PHJHETAPPIWEQY-NSHDSACASA-N 414.384 2.154 0 1 HEAF O=C(C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccccc1 95907064 PYJWGHAHNKBDFY-SLFFLAALSA-N 403.523 2.233 0 1 HEAF Cc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)C[C@@H]2C)c1 169364633 RKSMZQZHMREODG-DLWHVABMSA-N 407.514 2.229 0 1 HEAF CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC2COC2)ncc1Cl 169705185 PWBHYMWMNCCEMA-UHFFFAOYSA-N 419.869 2.165 0 1 HEAF CCC(=O)CC[C@]12CO[C@]34[C@@H]5CC[C@H]3[C@H](C(=O)OC)C[C@@]41CN(C)C[C@H]2CC5=O 201643070 AXYGYSDSJLZUPL-XGYLOHIGSA-N 403.519 2.241 0 1 HEAF C/C=C1\CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@@H]2C[C@@H]1[C@@]4(C(=O)OC)[C@H](OC(C)=O)O2 238775254 FCGKYGRIKFLOBO-VXOPUCNBSA-N 424.497 2.203 0 1 HEAF O=C1C(=O)N(C[C@@H](CO)NCCNc2ccnc3cc(Cl)ccc23)c2ccccc21 299825255 DYSIGPGKXNJMFT-HNNXBMFYSA-N 424.888 2.480 0 1 HEAF Cc1c(F)ccc2c1[C@](C(=O)N1CCN(C=O)CC1)(c1c[nH]c3ccccc13)NCC2 962090128 GTQQDEISKRUKAV-DEOSSOPVSA-N 420.488 2.305 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2c(C)nn(C)c2C)NCCc2cc3cccc(OC)c3nc21 963042065 ZZHGWLWCNDZOBZ-QHCPKHFHSA-N 422.485 2.381 0 1 HEAF CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2[C@H](O)CC4)CCC3)c1 1772652894 BJMSWFYEIAQRGM-OAHLLOKOSA-N 420.487 2.486 0 1 HEAF CC(=O)N1CCC(N2CCC[C@@H]2c2nc(C3=C[C](N4CCCC4)NC=C3)no2)CC1 2356319320 XDGNFMOBTHWFEP-LJQANCHMSA-N 411.530 2.303 0 1 HEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CC=CN(C(=N)NC)C1 2356776373 GQAWVUBRZJLPRB-VQKSPFJLSA-N 403.523 2.335 0 1 HEAF CCO[C@H]1c2cc3c(O)cccc3nc2-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC 27194977 CJMGTVSNGNJMHU-UNMCSNQZSA-N 408.410 2.320 0 1 HEAF CO[C@]1(c2ccc3c(c2)OCO3)OC[C@@H]2[C@@H](c3ccc4c(c3)OCO4)OC[C@]21O 39204712 IHPWPTVYOWMNJM-MSPZUWAUSA-N 400.383 2.092 0 1 HEAF biogenic Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)cc2)[C@H]2CCCCN2)sc1CCO 84758292 YWQKDUVWKFLSQD-WBVHZDCISA-N 420.510 2.064 0 1 HEAF O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccccc1 95567195 QESFACMEGKPORJ-LMNJBCLMSA-N 407.474 2.069 0 1 HEAF O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(O)CC3)c2C1 95574276 VHPGHGLUXZTITL-UHFFFAOYSA-N 415.849 2.465 0 1 HEAF O=C(OC[C@@H]1[C@H]2c3ccccc3O[C@@]1(CO)N=C1SCC(=O)N12)c1ccccc1 100264208 WYDDUGCPZLKMPW-FQELHTAISA-N 410.451 2.227 0 1 HEAF Cc1cc(N[C@@H]2CCN(C(=O)OC3[C@@H]4CC5C[C@@H]3CC(C(N)=O)(C5)C4)C2)nc(C)n1 101371239 DAWLFKQCVONEDS-ROYIQVKHSA-N 413.522 2.396 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ncccc4-c4nc(C)no4)C[C@H]3C2)n1 116822476 ZEXGLNGEVWWLAO-HOTGVXAUSA-N 405.462 2.055 0 1 HEAF O=C(Nc1ccc(OC2CN(C(=O)c3ccncn3)C2)cc1)N1Cc2ccncc2C1 166977648 QCBHQONELXKVSJ-UHFFFAOYSA-N 416.441 2.323 0 1 HEAF COC(=O)[C@]12C[C@@H]3C[C@H]4[C@H](C)OCN(CCc5c1n(c1cc(OC)ccc51)C3=O)[C@@H]42 238756221 DNEVHIXJXTXNST-XTZUJJFBSA-N 410.470 2.344 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@]12O 257373886 ABFOJGYAILKEJB-OVOMFJRRSA-N 418.486 2.172 0 1 HEAF endogenous,in-man C[C@]1(CN2C(=O)CCC2=O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178338 JNBQPSNWLGUBGX-BLLLJJGKSA-N 404.772 2.322 0 1 HEAF C[C@@H]1OC(=O)C=C[C@H](O)[C@@H](OC(=O)CCC(=O)O)CCCCCCCC[C@H]1O 2356334665 LHCHMGFKQQZRRH-YVSFHVDLSA-N 400.468 2.107 0 1 HEAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356873454 ZEVYBVQYXDAUGF-CDBZAYOFSA-N 415.534 2.298 0 1 HEAF CCOC(=O)N1CCC(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)CC1 4118757 RZBKGNBKNPYDHG-UHFFFAOYSA-N 418.519 2.484 0 3 HEAF CCC(CC)[C@H](C(=O)NCc1ccccc1)N1CCN(CCN2CCOCC2)CC1 169302957 ADQRUYMHSDSVNI-HSZRJFAPSA-N 416.610 2.057 0 3 HEAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C(C)C)cc3C(=O)N2C)O1 203473799 FKWJJOOKYUYOFN-KYJSFNMBSA-N 404.463 2.225 0 3 HEAF CCCOc1ccc(NS(C)(=O)=O)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1 13755577 ZHVARZCYBQDTHQ-UHFFFAOYSA-N 405.480 2.275 0 1 HEAF COc1ccc(/C=C\C(=O)O[C@@H](C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 28393686 XGNLXIVLBLLTIG-JKMWVEESSA-N 400.427 2.078 0 1 HEAF O=C(O)CN1C(=O)[C@@H](N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCc2ccccc21 29390037 ZXIPIFAKGUQPGC-OALUTQOASA-N 421.453 2.186 0 1 HEAF O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1Cl 35818307 PPCRCDGKHOSSFZ-KZNAEPCWSA-N 422.934 2.146 0 1 HEAF N[C@]1(CNC(=O)c2ccc(F)cc2F)CCN(c2ncnc3[nH]cc(Cl)c23)C1 53229226 NYXVMGDGFFQGFZ-SFHVURJKSA-N 406.824 2.227 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCN)C3)cs2)c1 82081385 FLTWKKGAIWVCBC-CYBMUJFWSA-N 419.503 2.181 0 1 HEAF O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)C[C@H](Cc1ccccc1)N2)C1CC1 82205350 AMKHWHYTGAFOEM-IBGZPJMESA-N 416.481 2.444 0 1 HEAF COC(=O)[C@@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@@H]23)O1 89469189 NFOOSFITMQFVND-CCJHYTBNSA-N 409.486 2.257 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2)cc1 95784322 HVAHLAJYILVKSA-LJQANCHMSA-N 404.532 2.309 0 1 HEAF O=C(NC1CCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95866566 BRBDFTGWJNSNLT-FUDKSRODSA-N 420.513 2.372 0 1 HEAF CCN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cn2)CC1 115625319 SAPCIAYCQCVOBK-UHFFFAOYSA-N 405.506 2.107 0 1 HEAF COc1cc(O)cc([C@H]2OC[C@]3(O)[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)c1 203529389 TZNWKWRRIVDBOS-NMSZZDKCSA-N 404.415 2.314 0 1 HEAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccc(C)nn3)c(=O)n(C)n2)nc1 218353638 JYOGDITUQNQIEE-PBHICJAKSA-N 408.462 2.077 0 1 HEAF C[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224801958 WVRMEAAIRKEPMP-LBPRGKRZSA-N 402.451 2.191 0 1 HEAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c12 586890278 NUUZXPQBOOCIJL-UONOGXRCSA-N 409.320 2.313 0 1 HEAF O=C(Nc1nc(Cc2nc3c(O)nc(S)nc3[nH]2)cs1)c1cccc(O)c1 587018986 CQTYUJZGVRMUBU-UHFFFAOYSA-N 400.445 2.352 0 1 HEAF CCN1N=C(C(=O)O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc3c(cc21)OCO3 587393708 KKZYIFDMRWGCQS-OAQYLSRUSA-N 409.398 2.447 0 1 HEAF CCOc1ccccc1S(=O)(=O)N1CC2(CC(=O)c3cc(C)cc(N)c3O2)C1 587407668 BJZZNXGSWNBHIH-UHFFFAOYSA-N 402.472 2.384 0 1 HEAF COc1cc2c3c(c1)O[C@](CNC(=O)CCC(=O)O)(c1ccccc1F)[C@@H](C2)C3=O 587425986 JJLVLXMLYGGWOK-OYHNWAKOSA-N 413.401 2.458 0 1 HEAF COc1cc2c3c(c1)O[C@H](c1c(C)nn([C@@H]4CCS(=O)(=O)C4)c1C)[C@@H](C2)C3=O 587453462 SQQPQWXXYXHUEK-AFBRZQFHSA-N 402.472 2.357 0 1 HEAF Cn1cc([C@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587579702 FPOCUOAUXCJQKY-OFNKIYASSA-N 421.453 2.315 0 1 HEAF O=C(CCN1C(=O)N[C@@H]2CCCC[C@H]2C1=O)NC1CCN(Cc2ccccc2)CC1 618016342 KCPPCKQCLHSPMZ-WOJBJXKFSA-N 412.534 2.268 0 1 HEAF CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@@]2(C)C(=O)CCC(C)(C)[C@]12O 2356567155 JOUUKNPYEIJGRR-COFCNVQYSA-N 402.443 2.149 0 1 HEAF O=C1C[C@H](C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c2ccccc21 11760609 MAGNJVXEFVCZQZ-NRFANRHFSA-N 409.530 2.338 0 3 HEAF COC(=O)[C@@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(C)cc1 96020393 HZQPFQOMZNKISE-NRFANRHFSA-N 416.543 2.227 0 3 HEAF CCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](O)C2)(c2cccc(C(F)(F)F)c2)C1=O 11783621 VFVSXEWYNMIRHZ-DNVCBOLYSA-N 412.408 2.095 0 1 HEAF CC(=O)CCc1nnc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)s1 27412234 CUVGJLAAOAUMDM-ZDUSSCGKSA-N 406.439 2.327 0 1 HEAF CCOC(=O)CCC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O 28712233 LAWRNWXOEVHERO-UHFFFAOYSA-N 411.458 2.279 0 1 HEAF CCOCCNC(=O)[C@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824900 SWRVIVLGYFWSGN-YWZLYKJASA-N 409.486 2.276 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)O)cs1 82071061 GNMXNWNLFPGZEE-AWEZNQCLSA-N 423.516 2.219 0 1 HEAF O=C1c2cc(N3C[C@@H]4CNC[C@@H]4C3)ccc2-c2ccc(N3C[C@@H]4CNC[C@@H]4C3)cc21 82153298 NDNXZGNLCLMMAS-USTZCAOPSA-N 400.526 2.209 0 1 HEAF CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3C)C1 82196319 WYHNIOOBVHFFCI-UHFFFAOYSA-N 412.446 2.140 0 1 HEAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)N3CCCCC3)O[C@@H]2CO)c1 95677824 LPRUTVLBIHKZIS-CEXWTWQISA-N 405.495 2.128 0 1 HEAF CCOc1c(N)ncnc1N1CCN([C@H](CN)c2ccc(C(F)(F)F)cc2)CC1 206939476 PUDRMQRZDFNBTI-OAHLLOKOSA-N 410.444 2.298 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(Br)cnc(Cl)c2[nH]1 586936911 BIHDUYAPYLLOGI-ZCFIWIBFSA-N 419.692 2.147 0 1 HEAF Cc1cccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c12 586955332 GQNMBTUKBBGYGR-UHFFFAOYSA-N 419.551 2.184 0 1 HEAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCc1cccc2cccnc12 618012354 CXCGTISVPCRKHS-REDKUUPNSA-N 403.486 2.102 0 1 HEAF Nc1ncc(C2COC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1 1772643951 PNXBMQNMBBVVQK-LJQANCHMSA-N 408.433 2.442 0 1 HEAF CC(C)CN1C(=S)N(Cc2cn(C)c3ccccc23)[C@H]2[C@@H]1[C@@H]1C[C@@H](O)[C@@H]2OC1=O 2356317931 BDZPTKMVKLFXQH-ZDNSCYFHSA-N 413.543 2.280 0 1 HEAF C/C=C\C=C\C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O 13478779 JMGGOLBSMKOYEQ-OCPZOQEJSA-N 410.474 2.117 0 3 HEAF Cc1c(C(=O)NC(C)C)sc2ncn(CC(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c12 2926726 ZWIOHXVWJUGOER-STQMWFEESA-N 404.536 2.409 0 1 HEAF CCCCCCC(=O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@](C)(N)C(=O)O 3796547 KEACSJIKRANUJC-NZBAJYJFSA-N 401.544 2.307 0 1 HEAF CCOc1c(N2CCC[C@@H](N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 40640742 HYDKYKGEEAKPSQ-SNVBAGLBSA-N 404.442 2.082 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCN2)sc1CCO 84671575 TWBVJPNEJXOFGT-HOCLYGCPSA-N 422.938 2.188 0 1 HEAF CC(C)Oc1nc(N[C@@H]2CCOC2)ncc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 101585025 GQBVRCDDSNTLFU-YQBICWPYSA-N 416.522 2.134 0 1 HEAF Cc1nc(-c2cc3ccc(O)c(C=O)c3oc2=O)sc1C(=O)N1CCOCC1 261154199 POBTWXFIBMPDFU-UHFFFAOYSA-N 400.412 2.215 0 1 HEAF CC(=O)OC[C@@H]1OC(c2nc3ccccc3s2)=C[C@H](OC(C)=O)[C@H]1OC(C)=O 299815840 IYLGMZMTCUIEIG-QILLFSRXSA-N 405.428 2.463 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(F)cc(Br)c2[nH]1 586936900 BGGSPYYTFKTSBY-SSDOTTSWSA-N 402.249 2.238 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3c(C(N)=O)cnn3c2)N1 587793186 KFIMXTCJEPRZMU-ANRSDYALSA-N 404.243 2.353 0 1 HEAF Cc1oc2cc(OC[C@H](O)CSC(=S)N3CCOCC3)ccc2c(=O)c1C 1772604993 QXRJANABDDLCOZ-AWEZNQCLSA-N 409.529 2.500 0 1 HEAF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3ccc(N4CC(F)(F)C4)c(OCC4CC4)n3)C[C@H]21 1772657006 QUBCMLWXBHWMQO-HALDLXJZSA-N 421.444 2.207 0 1 HEAF CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833699 ODIICCQEAZXXEI-SJORKVTESA-N 406.479 2.355 0 1 HEAF NCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 22940194 QAYPVPXZGPNAHI-UHFFFAOYSA-N 422.533 2.059 0 1 HEAF CNc1nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2n2c(C)cnc12 28950775 WESZAXMBDDQWNG-UHFFFAOYSA-N 416.532 2.297 0 1 HEAF COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1 29063390 BMQFLKKGNQVSNN-UHFFFAOYSA-N 413.482 2.047 0 1 HEAF in-vitro C/C=C/C=C\C=C/[C@H](O)C[C@@H](OP(=O)(O)O)[C@](C)(O)/C=C/[C@H]1CC=CC(=O)O1 40801301 MQLGXVOINDPKQT-BDLLLQCCSA-N 414.391 2.083 0 1 HEAF O=C1COc2ccc(Cl)cc2N1C[C@](O)(Cn1cncn1)c1ccc(F)cc1 45389041 QQRFWFIBZRWTDD-LJQANCHMSA-N 402.813 2.384 0 1 HEAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CCO)c3)ncc2Cl)c1 473090800 ALSJOMXUZWBKMB-UHFFFAOYSA-N 413.869 2.221 0 1 HEAF COC(=O)c1cc2[nH]c(-c3nccnc3I)nc2cc1OC 587186756 SBQLTKWQWFVKRE-UHFFFAOYSA-N 410.171 2.420 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)O2 587409229 KWPHIECURILNMG-PIGZYNQJSA-N 404.444 2.035 0 1 HEAF O=C(O)CCCN1C=C(C(=O)O)[C@@H](c2ccc(Cl)cc2Cl)NS1(=O)=O 1911582213 OHDVJWAPYCBHKT-CYBMUJFWSA-N 409.247 2.018 0 1 HEAF O[C@@H]1[C@H](NCc2ccncc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(-c2ccccc2)cn1 2356294299 AWTHFOCEQXDJCL-ONUIULTDSA-N 412.877 2.414 0 1 HEAF O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21 5026271 RIYWQVQMLWRHPU-UHFFFAOYSA-N 420.462 2.448 0 3 HEAF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)Cn2nc(O)c3ccccc3c2=O)C1 2661959 JVXLDLGKWKIVSS-JLCFBVMHSA-N 413.474 2.073 0 1 HEAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)CN(C)C(=O)c1ccccc1 4547211 HBANKXBJEUJSCP-PMACEKPBSA-N 417.550 2.461 0 1 HEAF CCOC(=O)C1(c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)CC1 12355045 FCCJGNOUIYGKAC-UHFFFAOYSA-N 404.470 2.403 0 1 HEAF CS(=O)(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1 13761860 SGVCPVBBMCJFLT-UHFFFAOYSA-N 411.892 2.244 0 1 HEAF Cc1cc(COc2ccc(C(=O)N[C@@H](C)[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 28898158 RWKNBRIIHLUCGT-XOBRGWDASA-N 418.453 2.449 0 1 HEAF CCCCNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29471427 JATGKAYJFLXREG-IBGZPJMESA-N 416.518 2.390 0 1 HEAF CCN(CC)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 49067392 XPXBRIJIMYOJTM-KRWDZBQOSA-N 402.466 2.406 0 1 HEAF N[C@@H](CC(=O)N1CCn2nnc(-c3ccco3)c2C1)Cc1cc(F)c(F)cc1F 66077362 DOSNXUZYRBKPLV-GFCCVEGCSA-N 405.380 2.258 0 1 HEAF O[C@@](Cc1cn(Cc2ccc(F)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84620155 VHSNBSYDZGJFBZ-FQEVSTJZSA-N 414.391 2.466 0 1 HEAF COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(O)cc5)c-4ncnc32)cc1 95582325 LIMMYCAENPPHLE-UHFFFAOYSA-N 414.425 2.299 0 1 HEAF COCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)Nc1ccccc1F)C2 95794251 RRIKJQSNGDPVAG-UYAOXDASSA-N 413.449 2.045 0 1 HEAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)N4CCOCC4)c3)ncnc12 114349199 UDERVHBPRFCGNL-UHFFFAOYSA-N 406.446 2.205 0 1 HEAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 586951032 GSVGGJHOBPSFCV-UHFFFAOYSA-N 407.521 2.199 0 1 HEAF CC(=O)c1ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c1 587181237 OUJJLJUOXHBYNJ-UHFFFAOYSA-N 410.171 2.469 0 1 HEAF CCN1C(=O)C[C@H](N2CCN(Cc3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)[C@@H]1O 621478339 PEMZBLPUYDRCMM-OWQGQXMQSA-N 401.429 2.031 0 1 HEAF N[C@@H](CCCCN1[C@H](CO)CC[C@@H]1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21)C(=O)O 963111856 RRORQUBDLOZSOJ-UMBQZNGKSA-N 419.541 2.295 0 1 HEAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-n2cc(C)cn2)c1 1857608690 PNHGGNMGADAUBF-GOSISDBHSA-N 415.494 2.028 0 1 HEAF COC(=O)N1CCN([C@H]2CC[C@H](N=c3nc[nH]n4ccc(C(C)C)c34)CC2)CC1 1857656151 ARNKXWVHOPUZBD-QAQDUYKDSA-N 400.527 2.382 0 1 HEAF CNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(CC3CCC(N)CC3)c2n1 84709112 ZICDFYRPBWSYAQ-UHFFFAOYSA-N 420.565 2.462 0 1 HEAF CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO 95878183 ICOKMGAFJTZXSU-OPHFCASCSA-N 421.541 2.386 0 1 HEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95900935 RVCZJXOSFIZTQF-HOQQESESSA-N 414.502 2.336 0 1 HEAF O[C@](CN1CCN(Cc2cccs2)CC1)(Cn1cncn1)c1ccc(F)cc1F 96927696 NAYFUAKMCWQCGB-HXUWFJFHSA-N 419.501 2.323 0 1 HEAF Cc1c2c(nn1CC(=O)NCc1ccccc1F)-c1ccccc1S(=O)(=O)N2C 103196729 DPNFHWAGOJGNJN-UHFFFAOYSA-N 414.462 2.453 0 1 HEAF COc1ccc(N2C(=O)[C@@H]3CN(C)[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 254136528 SNEGIQLJKVTKGA-DAESXHAQSA-N 411.845 2.247 0 1 HEAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc3[nH]ncc3cc2[nH]1 587180601 HZCUAGBNVKVVIE-UHFFFAOYSA-N 408.159 2.143 0 1 HEAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2cccn2C[C@H]1[C@H](O)c1ccncc1 963473010 QJYKQDDRKJJZPH-RKOCDCBOSA-N 405.454 2.103 0 1 HEAF NCc1cc(OCc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)ncn1 1857556286 APNYRSVFJMEZGN-UHFFFAOYSA-N 403.486 2.477 0 1 HEAF COc1cc(OC)c2c(O)nc(-c3cc(OC)c(OCCO)c(OC)c3)nc2c1 1857574569 NBFKQOJZKSJRCM-UHFFFAOYSA-N 402.403 2.408 0 1 HEAF N=c1ccc(-c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccncc3)n2)c[nH]1 1857584602 RCASJRWWFMLAMF-UHFFFAOYSA-N 417.517 2.314 0 1 HEAF CS(=O)(=O)CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1 1857612938 SHBHYINHXNTBRP-UHFFFAOYSA-N 417.409 2.126 0 1 HEAF CCOC(=O)[C@H](OCC)[C@H]1CNC(=O)c2cc(Br)c(Br)n21 2356808067 YKHDCGNCQHQNEV-NXEZZACHSA-N 424.089 2.266 0 1 HEAF COC(=O)CC1(CC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OCc2ccccc2)CCCC1 2356808885 ALAXWDXCUJDSHN-RPHTVSPISA-N 417.502 2.368 0 1 HEAF O=C(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)C1CCCCC1 2356866412 WPCZMAUUVHBVSW-NCYKPQTJSA-N 412.490 2.261 0 1 HEAF Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccs3)C[C@H]2C)c1 4734440 YEZMNVHAWKRRPT-MRXNPFEDSA-N 407.561 2.462 0 3 HEAF COCC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1nc2ccccc2c(=O)[nH]1 8578936 LKLDOQSHERCVNF-UHFFFAOYSA-N 411.458 2.158 0 3 HEAF O=C(NCCNCCO)[C@]1(C(F)(F)F)C[C@H](CCc2ccccc2)CCCO1 13829073 KUMWVCWFBMNBQG-HKUYNNGSSA-N 402.457 2.435 0 1 HEAF COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1 28476937 ZZEXJLFHXHHYNW-QGZVFWFLSA-N 406.460 2.335 0 1 HEAF O=C(CNS(=O)(=O)c1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1 28705199 IJYMPFJFKPRPSQ-UHFFFAOYSA-N 423.538 2.463 0 1 HEAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CO)cn1 35932906 WTWPZLNUJKBXKV-INIZCTEOSA-N 408.449 2.355 0 1 HEAF CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1 49068190 GZXCZVWLOARPPL-UHFFFAOYSA-N 423.521 2.248 0 1 HEAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5cn(C)cn5)C[C@@H]3N4)cc2)c1 100108220 YKIBEPHUZNWDRX-VTYHHJSWSA-N 424.526 2.224 0 1 HEAF O=C(NCc1ccc([S@@](=O)c2cc(F)cc(F)c2)cn1)c1cnc2nccn2c1 223403218 IQEKELCVBWNPBY-GDLZYMKVSA-N 413.409 2.499 0 1 HEAF CC(C)(F)C(=O)N1C[C@@H]2CCN(C(=O)C[C@@H](N)Cc3cc(F)c(F)cc3F)[C@H]2C1 261107444 HQQONCVLYGCKBV-BNLOLNQZSA-N 415.431 2.171 0 1 HEAF O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 261151030 OYIQKTRWSDEITE-QAQDUYKDSA-N 402.564 2.476 0 1 HEAF Cc1nn([C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2Cc2cccc3ccccc23)c(C)c1C 618014885 KUXBLQJIXCAOQL-JAXLGGSGSA-N 418.501 2.399 0 1 HEAF C[C@H](OC(=O)N=c1c[n+](C2CC(C)(C)N(O)C(C)(C)C2)[nH]o1)OC(=O)C(C)(C)C 653798046 BPXAMSWYXKQYCI-LBPRGKRZSA-O 413.495 2.451 0 1 HEAF COc1ccc(-c2ccc(C(=O)N[C@H](CN)c3ncc(CO)s3)[nH]2)cc1OC 1772630804 UBUWNDFANQQXSE-OAHLLOKOSA-N 402.476 2.078 0 1 HEAF O=S(=O)(NC[C@]1(O)CCOc2ccccc21)c1sccc1Br 1857620779 FHGZBIITSYAUAM-CQSZACIVSA-N 404.307 2.459 0 1 HEAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356289693 XZEXRNCHZFRMLV-NPDDRXJXSA-N 408.477 2.368 0 1 HEAF COCn1cc([C@@H]2[C@@H](CO)OC(=O)C[C@@]23C(=O)Nc2cc(O)ccc23)c2ccccc21 2356468829 RXGJEXKUYIMHQP-LSWJPFSZSA-N 422.437 2.232 0 1 HEAF O=C(c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccs2)on1)N1CCOCC1 61925626 WEEPBKKZKZEYAC-AWEZNQCLSA-N 411.505 2.124 0 3 HEAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)c2cnccn2)C1 4546104 NOVMFGVHYIZGIB-APWZRJJASA-N 400.454 2.332 0 1 HEAF O[C@@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCN(Cc2ccccc2)CC1 22930968 QSORSTVWDXYFBM-QFIPXVFZSA-N 416.529 2.470 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](CCCO)c2cc3ccccc3nc2-1 40379937 KEVVFCNVDXPVBE-MBSDFSHPSA-N 406.438 2.393 0 1 HEAF O=C(NC[C@@H](NS(=O)(=O)c1cccc(Cl)c1Cl)C(=O)O)c1ccccc1 43018545 SZPMPHVFAYJDEX-GFCCVEGCSA-N 417.270 2.155 0 1 HEAF O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCNC2)CNC3=O)ccn1)c1cccc(F)c1 73223531 VZMUGQWLTZKXEN-JOCHJYFZSA-N 405.433 2.443 0 1 HEAF O=C(Nc1ccc(N2CCS(=O)CC2)nc1)c1nnc(Nc2ccccc2F)o1 84706047 ODUSZWVXJNHANK-UHFFFAOYSA-N 416.438 2.168 0 1 HEAF CCS(=O)(=O)c1ccc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2c1 586951402 LNSPMZVHYNZHLC-UHFFFAOYSA-N 400.507 2.160 0 1 HEAF COC(=O)c1cc2[nH]c(CN(C)S(=O)(=O)c3ccc(F)cc3)nc2cc1OC 587170057 NGNJRQGHBXLMQY-UHFFFAOYSA-N 407.423 2.318 0 1 HEAF COC(=O)[C@@H]1[C@H](C(=CC[C@H](O)C(C)(C)O)COC(C)=O)CC[C@]2(C)[C@H]3CC[C@@]12CO3 2356478742 PVGXBCPJSPFGIO-HODOVWHKSA-N 424.534 2.382 0 1 HEAF CCCCCCN1CCS(=O)(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)OC)C1 263590461 INEZUAYECNLHBB-GOSISDBHSA-N 400.516 2.395 0 3 HEAF COc1cc([C@@H]2[C@@H](OC(C)=O)C(=O)N2c2ccc3c(c2)OCO3)cc(OC)c1OC 26170395 WHWGELPZKOQGRZ-UYAOXDASSA-N 415.398 2.461 0 1 HEAF O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(CO)cn2)CC1 28711634 LFCWEAZGYGALQA-UHFFFAOYSA-N 410.852 2.496 0 1 HEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCCCC2(C)C)cc1 73169005 PJUOHSYHSYQWCM-MSOLQXFVSA-N 419.547 2.430 0 1 HEAF O=C(Cc1ccncc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95871406 CKNHNVYPMBZMRZ-SLSDLSHTSA-N 417.509 2.389 0 1 HEAF O=C(c1ccncc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95894733 IBDAQUBWSFJDHC-PWRODBHTSA-N 400.438 2.106 0 1 HEAF CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 100122574 NFWIPWDVLUFCCY-WMTXJRDZSA-N 408.546 2.061 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)nc(C)c1C 116823376 VNBIOEPAPUOFJO-HDICACEKSA-N 417.517 2.406 0 1 HEAF CC(C)(CO)CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 169704216 WWRZXXZWDNGWCD-QGZVFWFLSA-N 412.469 2.353 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)Cn3ccncc3=O)c2F)cn1 224545051 GSHGQDQTTDWZFE-AWEZNQCLSA-N 411.437 2.129 0 1 HEAF CCOc1cc2oc(=O)c(-c3nc4c(O)nc(N)nc4[nH]3)cc2cc1Br 586999712 HGBCBHZFAPIRQI-UHFFFAOYSA-N 418.207 2.575 0 1 HEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587230713 LVOJANCMWIXWSC-JKSUJKDBSA-N 411.506 2.355 0 1 HEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](O)C(=O)c1ccccc12 587609624 OKLNXZSIFWUZAH-AMHTUMDSSA-N 402.358 2.376 0 1 HEAF CN1C(=N)N[C@](C)(c2cc(-c3cncc(-c4cnco4)c3)cs2)CS1(=O)=O 1772588501 YNYYSRGLRMOFMG-KRWDZBQOSA-N 403.489 2.480 0 1 HEAF Cc1cc(C)nc(C2CN([C@H](C)c3nc(O)c4cnn(C5CCOCC5)c4n3)C2)n1 1772654738 NGXJCCRRROOSBL-CQSZACIVSA-N 409.494 2.451 0 1 HEAF Cn1cc2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n3nc(-c4ccco4)nc23)n1 1857539487 AGFZTZOOZSHFHR-UHFFFAOYSA-N 424.465 2.328 0 1 HEAF CCCC[C@@H](N)CCCCCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356292397 GKQKFAFNJOTRNF-QZTJIDSGSA-N 405.567 2.355 0 1 HEAF C[C@]12[C@@H](O)C[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 2356564662 XJQLUUYKMFPVPJ-LDWDTMCPSA-N 418.530 2.328 0 1 HEAF CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)c1cc(C)[nH]n1)C2 14534144 NNOJRSXOJQIBFZ-UHFFFAOYSA-N 422.489 2.072 0 1 HEAF COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](O)[C@@H]1OC 14685442 MDJQWFFIUHUJSB-RZORWBDRSA-N 414.502 2.281 0 1 HEAF COc1cc(/C=C/C(=O)OC[C@H](O)[C@H](OC)c2ccc(O)c(OC)c2)ccc1O 15113044 IYGJNXKQEYRFJG-NAFZGJECSA-N 404.415 2.420 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H]3C(=O)OC[C@@H]23)OCO4)cc(OC)c1O 27406277 VIJZKVCQXKWPCV-VEFTVXKRSA-N 400.383 2.106 0 1 HEAF CNC(=O)c1ccccc1O[C@@H](C)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45259264 FLFUSMUKTLDPGF-SJORKVTESA-N 409.486 2.187 0 1 HEAF OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 49072924 DYRJQASENBRCCB-CUBALJKWSA-N 406.895 2.047 0 1 HEAF CC1=C[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 56738538 NVXCKUGWJKKKMW-OPBLACEUSA-N 409.482 2.198 0 1 HEAF COP(=O)(C/C=C/Cn1cc(Cl)c(=O)n(C(=O)c2ccccc2)c1=O)OC 66102813 YIBXANJQUZDXFW-VOTSOKGWSA-N 412.766 2.394 0 1 HEAF CCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCN(CCN(C)C)CC2)n1 73224649 UKWVIPCPTDFLLP-UHFFFAOYSA-N 404.950 2.384 0 1 HEAF O=c1cc(N2CCO[C@H](CO)C2)nc2n(Cc3cccc(Cl)c3Cl)ccn12 73296592 PCCNUJFGAYAVOF-ZDUSSCGKSA-N 409.273 2.049 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)C3CCCC3)C23CN(S(C)(=O)=O)C3)cc1 95794348 IQSYDWKKTUMFGK-WAIDXGPFSA-N 418.559 2.211 0 1 HEAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccc1)N1CCCCC1 95880257 IAMFNLRBIJHNOQ-PJIZGREPSA-N 407.514 2.025 0 1 HEAF CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H]1CO 95906527 LQOUMAMZVDSZDN-XHSDSOJGSA-N 403.401 2.262 0 1 HEAF COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c1 116826812 HNIYDSMNVPLFOY-JXFKEZNVSA-N 419.489 2.034 0 1 HEAF C[C@@H](O)CNS(=O)(=O)Cc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224734505 INAKNVJUXQHYKG-CYBMUJFWSA-N 416.478 2.332 0 1 HEAF COc1cc2c3c(c1)O[C@@H](c1c(N4CCOCC4)nc4ccccn4c1=O)[C@@H](C2)C3=O 587437060 CJMJGASYCZOZNZ-YCRPNKLZSA-N 419.437 2.028 0 1 HEAF Cn1cc2c(n1)[C@]1(CC3(CCNCC3)O2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962768842 RQPPYWFNSRYILD-MGPUTAFESA-N 420.435 2.214 0 1 HEAF CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1=O 1857592139 NFUIDXLHPAFILB-UHFFFAOYSA-N 422.485 2.454 0 1 HEAF CN1CCN(CCNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cccs2)CC1 20507942 FCECPVLXVLVUQP-UXHICEINSA-N 412.559 2.022 0 1 HEAF COc1cc([C@H]2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)ccc1O 21659154 NKJTXEMSQXRCGX-GOSISDBHSA-N 404.426 2.257 0 1 HEAF CC(C)[C@@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccncc3)c2=O)N1 82206224 LTMUAVLNKFIGOP-SFHVURJKSA-N 407.474 2.221 0 1 HEAF CC(=O)O[C@H]1[C@H](O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21 238757323 CQDNGTAMMFIGME-ZOJFBHTKSA-N 400.427 2.335 0 1 HEAF O=C(O)c1ccccc1/C=C/c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586878687 GSHMKFKVSQKEPJ-SOFGYWHQSA-N 420.469 2.182 0 1 HEAF COc1cc(Br)c([C@@H](N)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1OC 586974596 FBCMXBTYZACUDL-SECBINFHSA-N 413.663 2.198 0 1 HEAF O=C([C@H]1CCS(=O)(=O)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658035 IQOZUFYFKBYVTF-LBPRGKRZSA-N 404.394 2.417 0 1 HEAF COc1ccc(-c2nn(CC(N)=O)cc2[C@@H]2NCCc3c2c(C(C)C)nn3C)cc1 962918200 HJWQNQNRXNSGKW-QFIPXVFZSA-N 408.506 2.136 0 1 HEAF C[C@H](O)[C@H]1CN(C(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1 1772634360 SEEWDBZWWVTNCX-ORAYPTAESA-N 423.448 2.149 0 1 HEAF CCNC[C@](O)(CC[C@H](CO)CCCCCC[C@@H]1CC[C@H](O)[C@H](C)N1)CC(=O)O 2356293628 OQUVQAXDPRPZHE-MOFJNDHNSA-N 416.603 2.032 0 1 HEAF CS[C@H]1C(=O)N(C)[C@](Cc2ccc(OCC=C(C)CO)cc2)(SC)C(=O)N1C 2356689487 LAPJSFKZTWJPRA-AZUAARDMSA-N 424.588 2.225 0 1 HEAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2cc(COc3ccccc3)nn2)cc1 2356838952 MEXCOUMQRZEUCX-CZYKHXBRSA-N 420.469 2.303 0 1 HEAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)/C=C/c2ccccc2OCC)C1 4546224 URIJGQCPTIZSHC-NGSQKXLXSA-N 418.534 2.382 0 1 HEAF C[C@H]1C[C@H](C)CN(C(=O)CCCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C1 5013124 RWOLTOFELRDWED-GJZGRUSLSA-N 407.536 2.134 0 1 HEAF COc1ccccc1N1CCN(CCCCCn2nc(-n3ccnc3)ccc2=O)CC1 13475441 DAVIACKCTYBKPV-UHFFFAOYSA-N 422.533 2.430 0 1 HEAF O=S(=O)(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1 13861836 XMBAKOAIBDXONF-UHFFFAOYSA-N 409.265 2.297 0 1 HEAF O=C1Nc2ccccc2C2=N[C@@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)CN12 22940639 RAIHVMYXVYOJGT-KRWDZBQOSA-N 419.485 2.209 0 1 HEAF CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1 27843797 BVSRMHWDIHWGAW-ROUUACIJSA-N 408.520 2.289 0 1 HEAF CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4cnccc4[nH]3)nc2)cn1 205976336 BEVFKRCMQHWHJW-UHFFFAOYSA-N 424.486 2.327 0 1 HEAF Cn1nccc1C(=O)Nc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 219744277 UWDXEDGIXVDVLJ-HXUWFJFHSA-N 406.486 2.470 0 1 HEAF CO[C@@H]1CCN(c2nc(=O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)[nH]2)C1 220597517 VFUWSHKJTLXYKG-IAGOWNOFSA-N 420.517 2.374 0 1 HEAF CN1CCN(c2ccc3nc(CN(C)S(=O)(=O)c4ccc(F)cc4)[nH]c3c2)CC1 587169691 HTJHDMHYKHDKSW-UHFFFAOYSA-N 417.510 2.275 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582968 SEBIJXLZNKSMCM-AVRDEDQJSA-N 422.393 2.115 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCOCC2)(c2cnn(C)c2)N1 587763584 KHHUNKNNJFGAGH-BFUOFWGJSA-N 423.330 2.432 0 1 HEAF C[C@]1(c2cccc(-c3ccncc3)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963214619 KJOCAPVUOHAIKD-SKPFHBQLSA-N 413.481 2.493 0 1 HEAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@@H](C)O 2356453575 CNEADBPJIPHAPD-SXKRGEDOSA-N 403.475 2.060 0 1 HEAF CCOC(=O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@H]1CCN1CCC[C@H]1C(N)=O 2356822836 GGCLEDDESCYOHO-ZCNNSNEGSA-N 421.582 2.324 0 1 HEAF Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)no1 4875604 JZJRSLLJUOQBBR-UHFFFAOYSA-N 402.451 2.382 0 3 HEAF COc1cccc(OCc2cc(C(=O)N3CCNC(=O)[C@@H]3Cc3ccccc3)no2)c1 11999446 QDKPHVOIZWGPNZ-NRFANRHFSA-N 421.453 2.446 0 3 HEAF COc1ccc(Cn2c(=O)ccc3cnc(N4CCC[C@H]4CO)nc32)cc1Cl 3989513 MEKSVWXYQICRDX-HNNXBMFYSA-N 400.866 2.463 0 1 HEAF COC(=O)CC[C@]12C3=CCC[C@@H]3CCC(=O)[C@]1(CO)CC[C@@H]1[C@H](C)CN(C=O)[C@@H]12 13431788 JTASKWMDKKUCBF-QCDQEACCSA-N 403.519 2.491 0 1 HEAF biogenic Cc1cc(COc2ccc(C(=O)N[C@H](C)[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 28898163 RWKNBRIIHLUCGT-JLTOFOAXSA-N 418.453 2.449 0 1 HEAF CCCNC(=O)N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO 95677954 BSYBIQMXMHXRRQ-AOIWGVFYSA-N 405.474 2.092 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95797574 KVCHIEMZKOCUPX-XYJFISCASA-N 407.308 2.137 0 1 HEAF O=C(c1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCC1 95864494 ONGNGRHKMQKKSH-LEWJYISDSA-N 405.498 2.453 0 1 HEAF Cc1ccc(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1 169688343 XWAOMTCTZVMLEQ-PMACEKPBSA-N 410.470 2.180 0 1 HEAF O=[n+]1[nH]c2c(I)cnn2c2cc(NCc3ccccn3)ccc21 377845677 IECFPUSTSRCGGE-UHFFFAOYSA-N 419.206 2.342 0 1 HEAF O=S(=O)(c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1)C(F)(F)F 586966970 QPRNMVSXNQTKFG-UHFFFAOYSA-N 406.367 2.350 0 1 HEAF O=c1c(-c2nc3c(O)nc(O)nc3[nH]2)cc(Br)cn1Cc1ccccc1 587006950 VDQALKSZZIYIEB-UHFFFAOYSA-N 414.219 2.404 0 1 HEAF COC(=O)c1cnn2c1C[C@@]1(C=C2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983728 ZGIDLZLBYFESEV-KZULUSFZSA-N 409.776 2.123 0 1 HEAF CO[C@]12C[C@@H]3[C@H]([C@H](O)C[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@@H](C)C1=CC(=O)O2 2356405110 HGKRNJGATSTJOF-VAPNCXIWSA-N 422.518 2.338 0 1 HEAF Cc1oc(=O)c2c(c1C)O[C@@]1(C)[C@@H](C2)[C@@H](C)CC[C@]2(O)O[C@@H](C(=O)C2(C)C)[C@H]1O 2356852160 QNQZYCSIYIBTGT-SNVXIDIBSA-N 406.475 2.040 0 1 HEAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@H](CC(=O)NC2CCCC2)C1 61922939 ASSXYMSZJMNZSM-KRWDZBQOSA-N 407.555 2.463 0 3 HEAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1 3782309 LGYHKAUJYVYBIG-VIFPVBQESA-N 402.451 2.099 0 1 HEAF CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C 13802637 CZDDBZPORDXKEE-VXKWHMMOSA-N 409.530 2.181 0 1 HEAF COc1cc2c(cc1OC)[C@H](c1ccc(N)cc1)N(C(=O)CN1CCOCC1)CC2 35034058 CGPQZTXHFQPISW-QHCPKHFHSA-N 411.502 2.092 0 1 HEAF CCOc1c(N2CC[C@](C)(CN)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 40503636 CROIXSFFCYDQAT-OAQYLSRUSA-N 418.469 2.330 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)N2CCNCC2)cs1 82073246 JAPPREZNKPOSDM-KRWDZBQOSA-N 414.531 2.245 0 1 HEAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H](C)CN3)cc1 82211314 CNBYOZQRHHUYBC-AWEZNQCLSA-N 420.473 2.010 0 1 HEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2CC 95880688 PJBZJODXYFMWBW-PBASOCQRSA-N 413.493 2.164 0 1 HEAF COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](O)[C@@H]1OC 110346958 MDJQWFFIUHUJSB-VXFWQPPRSA-N 414.502 2.281 0 1 HEAF CCCC[C@H](NC(=O)c1cccnc1-n1cc(-c2ccccc2)cn1)C(=O)C(N)=O 114057185 FINKTORZTYDCIN-SFHVURJKSA-N 405.458 2.277 0 1 HEAF COc1ccc(Cc2nc3cccc(C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956596 DSIJJGUCLOBUBZ-UHFFFAOYSA-N 401.488 2.492 0 1 HEAF Cc1c(C(=O)N2CCC(c3cccnc3F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857586258 URBFIYXLTDAVSW-UHFFFAOYSA-N 421.436 2.071 0 1 HEAF CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@@H]1COc3ccc(OC)cc3[C@@H]1O)CO2 2356777414 VHUMZSHGJGQIDD-FHQLIMNDSA-N 401.459 2.207 0 1 HEAF COc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@H]3CO[C@@H](C)C4=CN(C)CC[C@]21C(=O)C[C@H]43 14717997 YBZBDOKOKXHVDG-RGWRWYARSA-N 412.486 2.217 0 1 HEAF biogenic CS(=O)(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)cc1)CC2 34340885 OESMCAIMPHOWES-UHFFFAOYSA-N 400.435 2.247 0 1 HEAF Cc1noc(C)c1-c1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1 36380850 YYSYVFJWTMLWDN-UHFFFAOYSA-N 408.487 2.499 0 1 HEAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]1N2CC1CC1 95881397 PDVVNJMTTSVXOX-YJMBLLCNSA-N 424.497 2.071 0 1 HEAF O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(F)cc1 95903399 IHBMFOVJFIORJJ-ZCNNSNEGSA-N 421.513 2.372 0 1 HEAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NCCO)nc1C1CCCC1 101585231 RISVWPNEPKGDDF-YGTQOMSYSA-N 400.523 2.208 0 1 HEAF COCCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2c3ccccc3nc-2c1O 102485966 HABLBNQNSBHKPX-ZDUSSCGKSA-N 416.503 2.275 0 1 HEAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)CCCC4)c2)[C@H](O)[C@@H](O)[C@@H]1O 142343724 LEXQZHVTSWGXTE-ZQGJOIPISA-N 418.917 2.325 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](C=C(CO)[C@@]12O)CC(C)(C)[C@H]3O 257547167 SWVWDNGFQHDELB-GPYSWCJVSA-N 418.486 2.028 0 1 HEAF endogenous,in-man O=C(CCc1nc2c(S)nc(S)nc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024661 DMBKRFUTHWKJDY-UHFFFAOYSA-N 416.517 2.415 0 1 HEAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1 587229718 BWMQVXPMCFEJBQ-ZWKOTPCHSA-N 400.523 2.432 0 1 HEAF CN(CC(=O)O)c1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587571482 LHBBHMGHWZGXBN-PXNSSMCTSA-N 407.382 2.406 0 1 HEAF C[C@@H]1C[C@@]2(c3ccsc3S1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963209366 WEQOZFFBOLSYGS-IJNCGLNKSA-N 400.529 2.357 0 1 HEAF CO[C@@]1(C)N(C=Cc2ccccc2)C(=O)C2=C[C@@]3(C(=O)N(C)c4ccccc43)C(=O)N21 2356646797 PLQBGVIHNRFEKK-BJKOFHAPSA-N 415.449 2.460 0 1 HEAF COC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@@H](O)C1 169340958 AJYHHWYDOWTOKZ-CVEARBPZSA-N 412.328 2.493 0 3 HEAF CN(C)c1ccc(C(=O)N[C@H]2CCN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]23)cc1 8254304 SYCPKFAFRPTKSX-WMZOPIPTSA-N 412.877 2.371 0 1 HEAF biogenic C[C@@H]1CN(c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)[C@H](C)CO1 28883712 FENOOSXBXXDBQO-GHMZBOCLSA-N 404.414 2.303 0 1 HEAF CC(C)NC(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO 95675496 IVGXTVZUVQFGHY-YQVWRLOYSA-N 405.474 2.090 0 1 HEAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95901534 KXSIODNMTPRENB-UQWBFEFOSA-N 404.463 2.308 0 1 HEAF COc1ccc(Nc2ncc(N3CC[C@@H](O)C3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113151504 IMLFYVBAKGAECZ-OAHLLOKOSA-N 418.461 2.442 0 1 HEAF C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccs2)nc1)C(N)=O 199000297 DUSTYSBGUUACFO-KBXCAEBGSA-N 422.510 2.141 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3C[C@@](C)(CO)C[C@H]3C=C(CO)[C@]12O 238746132 HDGURVCSOJDUHT-ARXFOFQDSA-N 418.486 2.030 0 1 HEAF NC(=O)c1cnn2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cnc12 587584474 AJUBTXDXXWLVDJ-VQIMIIECSA-N 402.366 2.237 0 1 HEAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C[C@H]1CNC(=O)C[C@H]1C2 963135745 FUACMWIIUQDOKZ-UKQQZGDDSA-N 407.492 2.131 0 1 HEAF CC(=O)OC[C@]1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@@H]3[C@]23CO[C@H](O)[C@]31C)[C@H](C)C4=O 2356482086 HSDZAZXJYFDPOV-YEDGWXPPSA-N 420.502 2.238 0 1 HEAF CC(=O)N[C@H](CSCCc1nc(C(=O)O)cc2c1[nH]c1ccccc12)C(=O)O 2356807349 WHAFMBGEXOXIEI-MRXNPFEDSA-N 401.444 2.279 0 1 HEAF CCN(CC)C[C@@H](C)CNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1ccnc1 3046200 OFKSATPCEULSNR-GHTZIAJQSA-N 411.550 2.498 0 3 HEAF O=C(NCc1cccc(C(F)(F)F)c1)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61925570 IWAHHDAWUJFZIC-MELADBBJSA-N 402.394 2.275 0 3 HEAF O=C(NCc1cccnc1)C1CCN(C2CCN(C(=O)Cc3cccnc3)CC2)CC1 12319574 NDFSJDNZBBAIIL-UHFFFAOYSA-N 421.545 2.039 0 1 HEAF CCN(CC)C(=O)c1c(N2CCN(C)CC2)c2cccnc2n2c(N(C)C)cnc12 45255254 ZDCKSHVBKNIZGG-UHFFFAOYSA-N 409.538 2.182 0 1 HEAF [O-][n+]1nc2c(I)cnn2c2cc(-c3ccccc3O)ccc21 71295583 MIDSKMZAXIDOGU-UHFFFAOYSA-N 404.167 2.493 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N[C@H](C(=O)N[C@@H]2CCCCNC2=O)C(C)C)co1 82070004 LBCPGLOTZURWBN-AEFFLSMTSA-N 412.490 2.189 0 1 HEAF COc1cc2nc(NC[C@@H]3CCCO3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82131076 WALRNQCUYZGXHA-DZGCQCFKSA-N 415.494 2.319 0 1 HEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3cccnc3)ccc2S1(=O)=O 95716891 RKZAWSNVBKVBTN-GUXCAODWSA-N 419.547 2.079 0 1 HEAF CN(C)CC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1cc(F)ccc1F 95794568 GMDLBSRTLYUCRF-RBBKRZOGSA-N 415.484 2.068 0 1 HEAF CC(=O)N1CCN(c2cc(-c3n[nH]c4ccc(-c5cnn(C)c5)cc34)ncn2)CC1 225567435 NJSISWNBGQTGKN-UHFFFAOYSA-N 402.462 2.089 0 1 HEAF COc1cnc(C(=O)Nc2cc(Cl)c(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226088909 XSIVJSIDWZNXQQ-ZWRLQWNWSA-N 423.807 2.428 0 1 HEAF COc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)ccc1O 238766957 CMULELXVTIRWQI-NYHFZMIOSA-N 418.442 2.116 0 1 HEAF O=C1CCCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1 299813906 KLNOABLUWQAKJS-HXUWFJFHSA-N 416.518 2.194 0 1 HEAF Cc1cc(C)cc(NC2=C(Cl)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1 473111443 ZMKSRVQPRLCAIA-UHFFFAOYSA-N 405.863 2.387 0 1 HEAF CCOC(=O)[C@@]1([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)NCCc2ccc(O)cc21 963343424 VVAWWVOTKMZODX-VGOFRKELSA-N 418.490 2.122 0 1 HEAF COc1ccc(NC(=O)CSc2nnc(CCSc3nncn3C)o2)cc1 1857648419 ORUSOOUFIYLJRR-UHFFFAOYSA-N 406.493 2.272 0 1 HEAF O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)C(c1ccccc1)c1ccccc1 61902828 AQSVEVQBJRJVQU-GVDBMIGSSA-N 411.483 2.492 0 3 HEAF CC(=O)NCCNc1nc2cc(-c3cnn(CCC(C)C)c3)sc2c(=O)n1C 61908623 UYVAKTLHAQMILU-UHFFFAOYSA-N 402.524 2.453 0 3 HEAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC42CC2)C1 3777983 OGRPUZPOGXILBH-LBPRGKRZSA-N 401.438 2.156 0 1 HEAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N(C)c3ccccc3)S[C@H]12 3927521 VHVHPAJVINBDPV-MURWCNHISA-N 410.542 2.349 0 1 HEAF COc1ccc(C(=O)NCCN2CCOC2=O)cc1OC1CCN(C(C)C)CC1 12314501 GWJRUBVHUSRKKU-UHFFFAOYSA-N 405.495 2.129 0 1 HEAF CCC(=O)[C@H](NC(=O)[C@H]1CCCNN1C(=O)[C@@H](CCC(C)C)CC(=O)O)C(C)C 13369183 BNWSLKRZYHMFNA-FRQCXROJSA-N 411.543 2.129 0 1 HEAF biogenic COc1ccccc1N1CCN(CC(=O)N[C@H]2CCc3c(cccc3OC)C2)CC1 27555384 VTGNRAGHMCCJON-IBGZPJMESA-N 409.530 2.500 0 1 HEAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCCC4)n3)cc2)CC1 115624342 HWYYOBHJYSKGOR-UHFFFAOYSA-N 404.518 2.348 0 1 HEAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205025153 QLPJGJKEKMNXSN-PDICVPPASA-N 404.434 2.052 0 1 HEAF CN1C(=O)C[C@@H]2CN[C@]3(C[C@@H](O)CCN(C(=O)OC(C)(C)C)C3)c3cccc1c32 963038723 YATLWAVXECDMRR-GTQRCTGISA-N 401.507 2.327 0 1 HEAF C[C@@]1(c2ccc(NC(N)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857558496 KSWPSUJUOOZPCB-IBGZPJMESA-N 402.357 2.105 0 1 HEAF COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)[C@H](O)C=CC[C@H](C)OC2=O 1857580865 SXGPUGFQKSJDSA-WWNLRLQBSA-N 400.427 2.328 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)NC2CCCCC2)CC[C@]1(C)O 2356288467 DXZUPNYKARUUKZ-NSHGMRRFSA-N 409.552 2.419 0 1 HEAF COCCCN[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 2487597 BWJCRIYFOLKMSR-QZTJIDSGSA-N 403.523 2.313 0 1 HEAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Br)cc1 4177404 UWCKIRXKWIAGIF-JLUCKKNBSA-N 404.264 2.378 0 1 HEAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1cnccn1 4546870 ZKAZXAFQLHQSQD-HKUYNNGSSA-N 406.527 2.199 0 1 HEAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@H]1C[C@@H](O)[C@H](O)[C@H](C)O1 13307377 RUTGHCUXABPJTJ-DFUOIRPESA-N 414.410 2.452 0 1 HEAF COc1cc(Cc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC 13642861 IZHAPGIQLJJHSW-UHFFFAOYSA-N 401.467 2.450 0 1 HEAF NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCNC(=O)c2ccccc2)cc1 28364600 ZRHQOVPMWCTAEX-UHFFFAOYSA-N 423.494 2.161 0 1 HEAF Cc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1 34870520 YIFKRWFRTRJBIJ-UHFFFAOYSA-N 401.518 2.460 0 1 HEAF CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ncccc3C)c21 49070715 FTFLQFFFCFEWQC-UHFFFAOYSA-N 410.526 2.282 0 1 HEAF C=CC(=O)N(C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 84733494 LDLFWVCCKXKFSD-UHFFFAOYSA-N 409.508 2.077 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CC[C@H](C)O 169337638 CNEADBPJIPHAPD-JAZHUZADSA-N 403.475 2.060 0 1 HEAF CN(C(=O)c1cncn1C)c1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 220892801 YARDYKVGUJOKTK-NRFANRHFSA-N 420.513 2.495 0 1 HEAF Cc1ccc(OC[C@@H]2CN(c3ncnc4[nH]cc(-c5cnn(C)c5)c34)CCO2)cn1 224877909 UFGFEUGHLUNUTL-KRWDZBQOSA-N 405.462 2.346 0 1 HEAF CN(C)S(=O)(=O)c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)o1 586931377 SCHCBVDUIHVNKH-UHFFFAOYSA-N 414.447 2.133 0 1 HEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H](C)O[C@@](C)([C@H]2O)[C@H]3O)c1C 2356689699 UFQDHYJVPQGCMX-VFGFUQHSSA-N 404.459 2.139 0 1 HEAF COc1cc2nc(N3CCN(C(=O)c4ccccc4C=O)CC3)nc(N)c2cc1OC 13861651 JWNLNJPBMCKENY-UHFFFAOYSA-N 421.457 2.004 0 1 HEAF CC(C)C[C@@H](COCC(=O)O)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 28095708 MWIZFAPVVMQBJI-ZWKOTPCHSA-N 406.479 2.420 0 1 HEAF O=C(O)CN(C(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)C1CCCC1 29342205 OKPYAQJZAJXDOH-MRXNPFEDSA-N 406.435 2.002 0 1 HEAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2ccc(Br)cc2)N1 95581208 SWLNJIXSKMKTID-UWVGGRQHSA-N 422.220 2.249 0 1 HEAF O=C(NCc1ccc(S(=O)(=O)[C@H]2CCCOC2)cc1)N1Cc2ccncc2C1 96283094 YADXVYOBJXXUFO-IBGZPJMESA-N 401.488 2.260 0 1 HEAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)C2 586887358 TYUILCWZGWESSX-SOUVJXGZSA-N 401.488 2.223 0 1 HEAF Cn1cc(S(=O)(=O)NC2CN(CCOc3ccccc3-c3ccccc3)C2)cn1 653687108 QJIYMWVGOGXPNR-UHFFFAOYSA-N 412.515 2.129 0 1 HEAF Cc1ccccc1C1([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)CCOCC1 963217420 FXDYMRXHUCMKGO-ZJOUEHCJSA-N 420.513 2.266 0 1 HEAF CC[C@@]1(CCCCCCC(=O)O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963218525 SVEGTDOXVSSKRJ-CKJXQJPGSA-N 402.495 2.198 0 1 HEAF Cc1c(C(=O)N2CC[C@H](Oc3ccccc3)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857598998 WYFJVLLLYDVVCD-INIZCTEOSA-N 405.458 2.459 0 1 HEAF CC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N1CCC(O)CC1 2356557791 CAFXEDJZOAZPCT-SJORKVTESA-N 424.563 2.105 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2cccc(OC(F)(F)F)c2)C1 61926467 DXTKKJYKWMBHFX-MRXNPFEDSA-N 420.409 2.046 0 3 HEAF C[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O 25433840 LXBYARRIGKIFQP-KDOFPFPSSA-N 417.462 2.224 0 1 HEAF biogenic CCOC(=O)CN1C(=O)[C@@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45290943 UJAGELWNHJRBFJ-LLVKDONJSA-N 416.405 2.247 0 1 HEAF CC(=O)N1C[C@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1 49783761 USNNNBJEPXKOFF-NHCUHLMSSA-N 403.498 2.281 0 1 HEAF COc1cc2nc(N3CCSCC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130088 WYPZHUNKXGTJEL-CQSZACIVSA-N 417.535 2.281 0 1 HEAF COCCn1c(=O)c(NCc2ccsc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205009 QUHOCSDKUHIJCY-KRWDZBQOSA-N 412.515 2.367 0 1 HEAF CCC[C@H](C)N1CCN(CCC(=O)N2c3ccccc3C[C@@H]2C(=O)N(C)C)CC1 84725008 FJJPXOYZZFODOI-GHTZIAJQSA-N 400.567 2.229 0 1 HEAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1ccco1 100282523 MVQFQNOUKRHRKK-MSOLQXFVSA-N 416.861 2.217 0 1 HEAF CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32 299816123 RWVCVKODZYXWHH-BCNVYZLRSA-N 417.458 2.480 0 1 HEAF COc1ccc(/C=C/C(=O)O[C@@H](c2ccccc2)[C@H]2O[C@@H]3CC(=O)O[C@@H]3[C@H]2O)cc1 299820169 CNDHVFKHEWPBFB-FFNASWEQSA-N 410.422 2.437 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)c(F)cc2[nH]1 586937531 GENVNAKCTUEGCQ-SSDOTTSWSA-N 402.249 2.238 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@@H]4C[C@@H]43)n2)cc1OC(F)F 653663046 FHDQWHKSZDOHCU-HTUGSXCWSA-N 416.432 2.298 0 1 HEAF Cc1ccccc1OCCN[C@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 653833253 RHOLYPCFUBNRPR-GOSISDBHSA-N 411.546 2.438 0 1 HEAF CCO[C@@H]1O[C@@H]2O[C@]3(CC[C@]2(O)[C@@H]1O)[C@H](C)C[C@@H]1OC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]12 2356628411 ROLCCWPTXCTWNC-SEEYUKQVSA-N 410.507 2.124 0 1 HEAF COc1cc(NC(=O)c2ccccc2F)c(OC)cc1NC(=O)CN1CCOCC1 20109284 CLLAKZWNZPEUHE-UHFFFAOYSA-N 417.437 2.366 0 3 HEAF CCN(CC)c1ncnc2c1ncn2[C@H]1CN(Cc2cccs2)C[C@@H](CO)O1 61896972 LCVWPHKZTZBCID-GOEBONIOSA-N 402.524 2.126 0 3 HEAF O=C1Nc2ccccc2-n2nnnc2[C@H]1N1CCCN(Cc2ccc(F)cc2)CC1 169304829 QIWMUDZABJKYQS-LJQANCHMSA-N 407.453 2.003 0 3 HEAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C2=O)c1 12355125 SNSKOBAZLLIYPP-IBGZPJMESA-N 422.510 2.203 0 1 HEAF COc1cc(C[C@@H](CO)[C@@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC 15272018 FDHFWHRGVDRJIK-SJORKVTESA-N 404.459 2.443 0 1 HEAF endogenous,in-man O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1CCC[C@H]1c1nccs1 20537679 QWHCIOBPPGNIBN-KRWDZBQOSA-N 409.519 2.052 0 1 HEAF COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1OC 29345871 QUFQRMFOQBAQHF-HRAATJIYSA-N 421.453 2.166 0 1 HEAF COc1ccc(S(=O)(=O)N(C)C)cc1CN1CCN(Cc2ccccc2)CC1 29484450 HJBXFPFTLNZSRF-UHFFFAOYSA-N 403.548 2.263 0 1 HEAF CC1(C)S[C@H](C(=O)O)[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)S1 66074591 XGKCODOSAXHQIK-IHRRRGAJSA-N 408.501 2.318 0 1 HEAF COc1cc2[nH]c([S@](=O)Cc3nccc(OC)c3OC)nc2cc1NC(C)=O 72173147 MSFTVVFJFDCIAF-NDEPHWFRSA-N 404.448 2.250 0 1 HEAF O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccccc1 95677206 HHODKCKBDGVCKH-SLFFLAALSA-N 401.507 2.009 0 1 HEAF COC(=O)CC[C@@H](C(=O)O)N(C)C(=O)c1cc2c([nH]c3ccccc32)c(C(C)=O)n1 96086348 UCASVLUQIKPWRX-INIZCTEOSA-N 411.414 2.397 0 1 HEAF CSc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1 96286174 FYTGNPXMFLAEEG-LTFPLMDUSA-N 410.919 2.168 0 1 HEAF O=C(NN1CCN(c2nc(-c3cnc4ccccc4n3)no2)CC1)C1CCCCC1 103298504 OULBSCBVCFKZBI-UHFFFAOYSA-N 407.478 2.413 0 1 HEAF Cc1nc(-c2nnc[nH]2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)C(=O)CN2 113196525 VLSSMLSPCKXABU-UHFFFAOYSA-N 420.477 2.207 0 1 HEAF Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@H](C)C[C@@H](C)CN31 118726852 ZTIMRGPSOAADPP-LGZSNQIQSA-N 400.410 2.035 0 1 HEAF CNC(=O)COC1CN(C(=O)c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)C1 143406812 NGTWORYWXOWHKC-HXUWFJFHSA-N 420.387 2.052 0 1 HEAF CCc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)NC)n1 169701803 LRMAUNWTZLEVHE-UHFFFAOYSA-N 418.461 2.457 0 1 HEAF C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255205735 DHZAUUHFNLOXIY-BZLDVOFMSA-N 418.530 2.328 0 1 HEAF Cc1cc(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]32)nc(C)n1 261145138 NTJZTWQASWQMOZ-MAUKXSAKSA-N 407.453 2.164 0 1 HEAF Ic1nccnc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 587186913 ZRKAODZVBFIKMY-UHFFFAOYSA-N 421.242 2.457 0 1 HEAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1 587228887 SSRYJUOMUSSPMT-UHFFFAOYSA-N 416.459 2.465 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nccn2S(=O)(=O)N(C)C)N1 587838398 CKWNVBGIZCISDM-OTYXRUKQSA-N 417.304 2.063 0 1 HEAF CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(O)cc23)CC1 1772574093 CCBHUJMILSBVJW-UHFFFAOYSA-N 403.479 2.470 0 1 HEAF NS(=O)(=O)c1cccc(-n2c(S)nc3cc(Br)ccc3c2=O)c1 1772594300 UEQQBRZTULTLEO-UHFFFAOYSA-N 412.290 2.084 0 1 HEAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@H](c3ccccc3C)O2)cc1 1857638620 XOTPLGMHVVZMNI-IBGZPJMESA-N 401.444 2.059 0 1 HEAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)Nc3ccc(OC)cc3)O2)no1 2356299676 LJUFFDVGJAJEJT-WDSOQIARSA-N 405.451 2.102 0 1 HEAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)Nc3cccc(OC)c3)O2)no1 2356308281 HYDUAUYJOAGKBL-WDSOQIARSA-N 405.451 2.102 0 1 HEAF N[C@H](CS[C@@H](C=CC=CC=CCCCC(=O)O)[C@H](O)CCCC(=O)O)C(=O)O 2356414516 LDJCPGIDJQSRGG-OAGGEKHMSA-N 415.508 2.039 0 1 HEAF CN1[C@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@H]2[C@H]1CCN2CC(C)(C)C 2356824265 GTZXPKFRJVPJLM-SFHLNBCPSA-N 418.557 2.141 0 1 HEAF CCN(CCNC(=O)OCc1cncs1)CCNC(=O)OCc1nccs1 49045407 KGOQVALOLTXUEC-UHFFFAOYSA-N 413.525 2.074 0 1 HEAF COc1cc([C@@H]2CC(c3ccc(N(C)C)cc3)=NN2C(=O)CO)cc(OC)c1OC 58583497 NAOJEAFWJOWAIR-SFHVURJKSA-N 413.474 2.448 0 1 HEAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95879969 WIXSMSOFXXIQRR-VXSCBNMQSA-N 411.546 2.268 0 1 HEAF Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)cn1 147646972 PYIZPPLCBSHXDH-UHFFFAOYSA-N 409.412 2.418 0 1 HEAF in-vitro Cc1ccc(Nc2cc(NCC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)nc1 205038379 UHQNZOMCFVHEPN-NSIKDUERSA-N 404.434 2.179 0 1 HEAF COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cc(=O)n(C)nc2OC)nc1 209436567 XBJYKNFGBSXLBW-HIFRSBDPSA-N 409.446 2.140 0 1 HEAF O=S(=O)(NC[C@@]1(O)CCOc2ccc(O)cc21)c1cccc(Br)c1 1857576684 HTCHMDHCPFCPQE-INIZCTEOSA-N 414.277 2.103 0 1 HEAF COCCc1nccc(C[C@@H]2[C@H](NCc3ccccc3Cl)C[C@@H](O)[C@H]2CO)n1 2356288918 MTAANMMBWGONBI-RAUXBKROSA-N 405.926 2.009 0 1 HEAF C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1 5005517 KLURMKGZDDMAEC-ZIAGYGMSSA-N 408.549 2.351 0 3 HEAF Cc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1 4260803 OTOPOUATMCBRDS-SJORKVTESA-N 403.435 2.022 0 1 HEAF biogenic Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95907379 WYRJXAPHTBDTBN-DFQSSKMNSA-N 424.563 2.021 0 1 HEAF CCOC(=O)n1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101037861 GQWYHUWDBHSLEM-UHFFFAOYSA-N 413.411 2.273 0 1 HEAF N=C(N)NCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 299827868 ONJQOYLIRUQAHS-UHFFFAOYSA-N 408.550 2.123 0 1 HEAF COc1cncc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586942214 IOTQMKHWDCYMQA-UHFFFAOYSA-N 403.283 2.269 0 1 HEAF Nc1ncnc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc12 586950562 YXGMZAKHMKCNTP-UHFFFAOYSA-N 424.442 2.174 0 1 HEAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587230710 LVOJANCMWIXWSC-HOTGVXAUSA-N 411.506 2.355 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)N1 587850834 SMUDLPZWTOUPTI-XWSITRORSA-N 404.276 2.037 0 1 HEAF Nc1ncc(-c2cc(N3C[C@H]4CCO[C@H]4C3)nc(N3CCC3)n2)cc1OC(F)F 653756209 MIVZLTFLGQFQFJ-ABAIWWIYSA-N 404.421 2.157 0 1 HEAF COCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1 1772585195 IMKSEBVXLVCTHC-UHFFFAOYSA-N 411.506 2.318 0 1 HEAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCC2CCCCC2)cc1 2356859611 SWGNRLIMILJWDL-NCYKPQTJSA-N 412.538 2.283 0 1 HEAF CNC(=N)N1CC[C@@H]2CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]25C1 2356862311 UZDYHWRQOMXYCC-BHAMROOESA-N 417.550 2.067 0 1 HEAF CN(C)c1ccc([C@@H]2C=C(c3c(O)n(C)c4ccccc4c3=O)NC(=O)NN2)cc1 3846605 HBXHUSOBEWXJQJ-INIZCTEOSA-N 405.458 2.210 0 1 HEAF biogenic CC(=O)OC[C@@H]1OC(c2nc3ccccc3s2)=C[C@@H](OC(C)=O)[C@H]1OC(C)=O 5537688 IYLGMZMTCUIEIG-UWWQBHOKSA-N 405.428 2.463 0 1 HEAF CC[n+]1ccccc1CN(C(C)=O)C(=O)OCCOCCCOC(=O)C(C)(C)C 26994387 FINHWGPHXRASRT-UHFFFAOYSA-N 409.503 2.475 0 1 HEAF O=c1nc2oc(-c3ccc(Br)cc3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 27556750 CJVPBSWJQFUILW-NWANDNLSSA-N 407.220 2.060 0 1 HEAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 84690478 AHYHTSYNOHNUSH-YYTXDEJISA-N 402.491 2.295 0 1 HEAF O=C(CCc1cccnc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1 96283578 WEHBTALITPPXOG-UHFFFAOYSA-N 410.499 2.461 0 1 HEAF Cc1ncc([C@@H](CNC(=O)[C@H]2COc3ncsc32)N2CCC(F)(F)CC2)cn1 223956249 MWNYPZLZUURAMT-UONOGXRCSA-N 409.462 2.306 0 1 HEAF CCOC(=O)[C@H](NC(C)=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754802 LCFBWKYWEXFCQA-KMNYPPFZSA-N 401.276 2.405 0 1 HEAF COc1ccc2c(c1)[C@H](O)[C@H]([C@@H]1COc3cc(CCCO)c(OC)cc3[C@@H]1O)CO2 2356510294 TVLMVBHDAGHWBO-PTRHGPIFSA-N 416.470 2.413 0 1 HEAF CC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2C[C@H](O)C3=C(COC3=O)[C@@]21C)C(C)C 2356720009 NYMWPFSBPAKBJW-YVJCIAGASA-N 407.507 2.119 0 1 HEAF CC[C@@H]1CN2[C@H](C(=O)O)Cc3c([nH]c4ccc(O)cc34)[C@@H]2C[C@H]1[C@@H](CO)C(=O)OC 2356731886 KDJXZMQKERUMAG-WGDFHBBBSA-N 416.474 2.054 0 1 HEAF O=C(c1cc([C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)on1)N1CCOCC1 61905210 OWQHUDGHFVFROT-SFHVURJKSA-N 419.503 2.204 0 3 HEAF COc1cc(C[C@@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(O)c1O 14437783 LGXHPTUKHKWYCU-KBPBESRZSA-N 402.399 2.418 0 1 HEAF biogenic CC[C@@H]1CN(C(=O)c2cccnc2)CC[C@@H]1CC(=O)N1CCC(C(=O)OC)CC1 25427560 FXDPZLRTOLVEQZ-SJLPKXTDSA-N 401.507 2.372 0 1 HEAF biogenic CC[C@@]1(O)C(=O)OCc2c1c(NCCF)c1n(c2=O)Cc2cc3ccccc3nc2-1 40576914 XCZGVGKDNSYIMT-QFIPXVFZSA-N 409.417 2.461 0 1 HEAF O=C1Nc2ccc(F)cc2/C1=C/c1ccc(C(=O)NCCN2CCCCC2)c(=O)[nH]1 82138108 LYKAGULJRVICHE-AQTBWJFISA-N 410.449 2.222 0 1 HEAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCC3)[C@H](CO)O2)nn1 95903571 KUYWOVKYSXLXIG-MMOPVJDHSA-N 414.506 2.169 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95905403 UWUYFIXOXMAJDQ-KURKYZTESA-N 422.526 2.408 0 1 HEAF COc1cccc(-c2cn(CC[C@H]3CC[C@H](NC(=O)CC4CC4)[C@H](CO)O3)nn2)c1 95906597 IODMXJXWPYYVEB-LMNJBCLMSA-N 414.506 2.169 0 1 HEAF O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC(CCO)CC2)C1 140196372 VFZGFVQZGGUJGY-UHFFFAOYSA-N 406.490 2.191 0 1 HEAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)cc(OC)c23)c1 165985739 KFBXNJYHMZCVDH-UHFFFAOYSA-N 417.491 2.365 0 1 HEAF COc1ccc([C@H]2O[C@@H](O)[C@@H]3[C@@H](c4ccc(OC)c(OC)c4)O[C@@H](O)[C@H]23)cc1OC 169647056 ZODXEYLSGARSCY-IUVRRTPNSA-N 418.442 2.433 0 1 HEAF Cc1c(Br)cnc2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc12 586959976 UMENDJUVSHUZFE-OAHLLOKOSA-N 411.281 2.498 0 1 HEAF O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1O 1857638129 STDWNMOMSHIDSO-UHFFFAOYSA-N 403.398 2.062 0 1 HEAF CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NC[C@H]3CCCO3)nnc12 6803186 IMPJHKLKQPHNOY-MRXNPFEDSA-N 411.506 2.318 0 3 HEAF CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21 36080360 NKAVWUVAWXQEAH-UHFFFAOYSA-N 414.531 2.282 0 3 HEAF COc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(N)=O)=C(Cl)C3=N2)cc1OC 104032710 CBRRXXNCMNACJQ-LDYMZIIASA-N 404.776 2.234 0 3 HEAF CCc1nnc(NC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)s1 6802298 ZIGSJKQFNBIQGR-UHFFFAOYSA-N 406.471 2.435 0 1 HEAF COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)Cc3nonc3C)C2)c1 12298379 DZOKHLGXNPFBGX-MRXNPFEDSA-N 400.479 2.264 0 1 HEAF O=C(NC1CCCCC1)O[C@@H]1CO[C@H]2[C@@H](n3nnnc3SC3CCCC3)CO[C@H]21 25416827 HZHCTVABEJRMTI-YVSFHVDLSA-N 423.539 2.474 0 1 HEAF biogenic CC1(C)S[C@@H]2[C@H](NC(=O)NCCc3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O 28253842 OXCKOCHDTGPFMM-SOLBZPMBSA-N 413.499 2.197 0 1 HEAF COCCN(CCCF)c1nc(C)nc2c(-c3cnc(OC)nc3OC)c(C)nn12 71329544 ITNMIUKUKWCKTA-UHFFFAOYSA-N 419.461 2.028 0 1 HEAF CCNc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 84596272 VVFXDSLMVRXCFY-ZPUIDXCVSA-N 415.519 2.008 0 1 HEAF Cc1cn(S(C)(=O)=O)c2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc12 95575194 NFGCCMBOGVAWEC-UHFFFAOYSA-N 407.469 2.361 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C)[C@@H](C(=O)N[C@H](C)c2ccccc2)[C@@H]1CO 95880997 KTPULZCGACHSDH-WWILSWDOSA-N 407.514 2.352 0 1 HEAF C[C@@H](C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3 113357545 BPEXEDGEGUHCBA-JZIRSLDJSA-N 412.530 2.260 0 1 HEAF COC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 169347413 GWQXRASFYLYGJN-MEFBHEEYSA-N 412.486 2.206 0 1 HEAF CCCC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1 205786967 JGSXYTYAUFPAJT-UHFFFAOYSA-N 415.538 2.320 0 1 HEAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CC[C@@H](O)C3)[C@@H]21 299832060 RDLSULOPTIRHKK-XUMLPFHTSA-N 412.361 2.324 0 1 HEAF COc1cc2c3c(c1)O[C@]1([C@H]4OC(C)(C)O[C@@H]4CO[C@]14COC(C)(C)O4)[C@@H](C2)C3=O 587454902 ZGFALGOKGVRFEK-OHAGBZCTSA-N 418.442 2.211 0 1 HEAF Cc1c(O)ccc2c1[C@]1(CC(=O)C[C@@H](c3ccco3)[C@@H]1n1cncn1)N[C@H](C(=O)O)C2 963487048 AYBKJBOGLQETIW-RDAXPCIFSA-N 422.441 2.067 0 1 HEAF COc1cc(C[C@]2(O)CO[C@H](c3ccc(O)c(OC)c3)[C@@H]2COC(C)=O)ccc1O 14618073 YCWJRVPTFUUJIS-USCONSEESA-N 418.442 2.339 0 1 HEAF biogenic CSc1ccc[n+](Cc2ccc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)cc2)c1 26282921 KOINNWQRVJFYMO-UPRAQXHNSA-O 411.503 2.152 0 1 HEAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1 38899692 RUTGHCUXABPJTJ-DJIPSUEUSA-N 414.410 2.452 0 1 HEAF COc1cc(-c2nnnn2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 73199405 PDLXRDCJDMKHSG-UHFFFAOYSA-N 402.407 2.381 0 1 HEAF CN(C)CCOCCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085520 RNOMSKVARBEWGL-OAHLLOKOSA-N 407.492 2.129 0 1 HEAF O=C(c1ccncc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95796265 WQHAYWAKIXADAJ-FGZHOGPDSA-N 407.514 2.163 0 1 HEAF COc1ccc(NC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cc1S(=O)(=O)N1CCOCC1 102873111 WCYWEQDPJHWOPT-BZUAXINKSA-N 408.520 2.481 0 1 HEAF N#Cc1nc(C(=O)NCCC(=O)C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146711578 XESIGSBPGVHRRG-UHFFFAOYSA-N 405.366 2.378 0 1 HEAF O=C(O)CCNC(=O)c1ncc2cc(NC(=O)NCc3ccccc3)ccc2c1O 146713529 PUCPBWDXBCNSKJ-UHFFFAOYSA-N 408.414 2.467 0 1 HEAF Cc1ncc([C@@H](CNC(=O)[C@H]2COc3ncccc32)N2CCC(F)(F)CC2)cn1 213079093 ULYIZSYCELSWPE-DLBZAZTESA-N 403.433 2.245 0 1 HEAF CC(=O)O[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]1O 238754246 FABKDNZDZKMZMQ-CGXUPHRESA-N 400.427 2.335 0 1 HEAF CC(=O)OC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C(C)=O)CC[C@]12O 255272601 VBEHAPRKZIZQOL-UMQVHGATSA-N 406.519 2.144 0 1 HEAF CC(C)(C)OC(=O)N(Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)C[C@@H]1CCCO1 587197875 WPLWQEIUCJRLNX-LBPRGKRZSA-N 410.496 2.126 0 1 HEAF CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O 1772620398 NJCHEVDWMWFDNQ-CEXWTWQISA-N 423.494 2.313 0 1 HEAF C[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)N3CC(C)(O)C3)c2cn1)c1ccccc1 1772636886 ILTRPYIHHSYJKE-GFCCVEGCSA-N 409.450 2.439 0 1 HEAF CS[C@@H]1C(=O)N(C)[C@@](Cc2ccc(OC=C[C@@H](C)CO)cc2)(SC)C(=O)N1C 2356508238 SNTQEJOLEWMJOL-DJKXOVBDSA-N 424.588 2.429 0 1 HEAF COc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c1 8583858 HRVXPNCFGZOWTR-UHFFFAOYSA-N 417.487 2.277 0 1 HEAF COc1cc(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)cc(/C=C/C(=O)O)c1OC 13606973 DDADCKODBROBHB-ZZXKWVIFSA-N 423.399 2.006 0 1 HEAF COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(OC)c(OC)c2)cc1OC 34239400 DIWXLTSDJGIRGY-AOMKIAJQSA-N 402.443 2.410 0 1 HEAF biogenic COc1ccc2c(c1)[C@@H](O)[C@@H]([C@@H]1COc3cc(CCCO)c(OC)cc3[C@@H]1O)CO2 85593022 TVLMVBHDAGHWBO-FKKSXTGDSA-N 416.470 2.413 0 1 HEAF biogenic,in-vitro COCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(Cc1cc(F)ccc1F)C2 95793894 PWCDQZMINLNNBI-PZJWPPBQSA-N 402.441 2.153 0 1 HEAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95893396 XGQIPERYCRRGOG-LZLYRXPVSA-N 412.408 2.068 0 1 HEAF O=C(CC1CC1)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@@H]21 95894171 KEYMFMURPXAOEL-JAXLGGSGSA-N 412.511 2.351 0 1 HEAF O=C1[C@H]2[C@H]3CCC[C@@H](CC3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 167830390 GZFWSKASWOQXNN-MUGJNUQGSA-N 411.550 2.190 0 1 HEAF CN1C(N)=N[C@](C)(c2ncc(-c3cccc(-c4ncco4)c3)s2)CS1(=O)=O 219680389 JTZAKJMCPMMAFY-KRWDZBQOSA-N 403.489 2.270 0 1 HEAF COc1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NCc5ccco5)CO[C@H]34)n2)cc1 2356831118 JMHCPBMPNDIFQQ-XRXFAXGQSA-N 408.458 2.482 0 1 HEAF COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1 12068836 BSJHWVXLNGCQOY-UHFFFAOYSA-N 407.511 2.325 0 1 HEAF CC(=O)c1ccc(OC[C@H](O)COc2ccc3c(=O)cc(C(=O)O)oc3c2)cc1O 39213233 KIYSCJAMUHJTLU-LBPRGKRZSA-N 414.366 2.218 0 1 HEAF COP(=O)(C/C=C\Cn1cc(Cl)c(=O)n(C(=O)c2ccccc2)c1=O)OC 66103317 YIBXANJQUZDXFW-SREVYHEPSA-N 412.766 2.394 0 1 HEAF NS(=O)(=O)c1ccc(N2N=C(c3nnc(O)o3)C[C@@H]2c2ccc(Cl)cc2)cc1 73139381 BVAUVUMBYSNGFP-OAHLLOKOSA-N 419.850 2.432 0 1 HEAF C[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnn[nH]1)C(=O)O 117046942 SDRHPEXZXZNXLX-ZBEGNZNMSA-N 414.853 2.133 0 1 HEAF COC(=O)c1cc(Br)cnc1N1CCC(N[C@@H]2CCCC[C@H]2O)CC1 169303425 BPAUOCUWBGMWCQ-HZPDHXFCSA-N 412.328 2.493 0 1 HEAF CS(=O)(=O)Cn1cnc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)cc21 299823616 RSBOHAFEBOHQLU-UHFFFAOYSA-N 411.487 2.418 0 1 HEAF COc1ccc(OC)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3C[C@@H]2C)c1 473136288 PKCIDVKFRWIGAL-ZDUSSCGKSA-N 422.503 2.242 0 1 HEAF Cn1cc(NC(=O)c2ccc3ccc(=N[C@@H]4CCCC[C@@H]4N)[nH]n23)c(C(F)(F)F)n1 473171626 TVOIDAAFBJKFDX-QWHCGFSZSA-N 421.427 2.443 0 1 HEAF COC(=O)c1cnn2c1C[C@]1(C=C2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983734 ZGIDLZLBYFESEV-XIKOKIGWSA-N 409.776 2.123 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356497031 WXCVDEUJZBRYIT-UDNKQTEJSA-N 403.475 2.060 0 1 HEAF COc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)CC2)cc1 8578313 KIGLPDJVEPXAAN-KRWDZBQOSA-N 420.513 2.447 0 3 HEAF CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccon1 36387778 QATHVSWYDMZKSV-UHFFFAOYSA-N 406.443 2.075 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cc(C)n(C(C)(C)C)n2)C1 61905549 QGYRGKJVMHGTRX-IBGZPJMESA-N 412.556 2.045 0 3 HEAF CN1CC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2 13580024 KSWWRORFBAVSIV-CYBMUJFWSA-N 413.268 2.031 0 1 HEAF COc1cc2c(c(OC)c1OC)OC[C@H](c1cc(O)c(OC)c(OC)c1O)[C@@H]2O 14616680 NBOVJURIMDHEEI-BXUZGUMPSA-N 408.403 2.350 0 1 HEAF biogenic O=C1[C@H]2[C@@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 34224148 GZFWSKASWOQXNN-JVSBHGNQSA-N 411.550 2.190 0 1 HEAF COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@H](CNCc4ccccc4)C3)c2n1 45228941 QRMBTHLMQDDKOS-DYESRHJHSA-N 410.493 2.403 0 1 HEAF COCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)Nc1ccccc1F)C2 95794249 RRIKJQSNGDPVAG-AZUAARDMSA-N 413.449 2.045 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccccc2)O[C@H]1CO 95904613 SSQYPZIBUMVVPD-ZACQAIPSSA-N 402.451 2.350 0 1 HEAF CO[C@@H]1CN(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 149597199 NZVQLLDWUTUBMD-HUUCEWRRSA-N 410.442 2.094 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CC[C@@H](C)O 169338679 CNEADBPJIPHAPD-JMJCIABOSA-N 403.475 2.060 0 1 HEAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3nnc(C)s3)c(=O)n(C)n2)nc1 217648707 BOPMKVMXOOLARY-OCCSQVGLSA-N 414.491 2.138 0 1 HEAF COc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)/C4=C/N(C)CC[C@]21C(=O)C[C@@H]43 238768549 YBZBDOKOKXHVDG-PDXCRNJUSA-N 412.486 2.217 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1S(=O)(=O)N1CCOCC1)O2 587408041 DKHPQSSNULFNEP-SFHVURJKSA-N 402.472 2.305 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587823789 WCUQJIVYIYBGEV-LZVRBXCZSA-N 422.250 2.252 0 1 HEAF CCN1C(=O)C[C@@H](N2CCN(Cc3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)[C@H]1O 621478338 PEMZBLPUYDRCMM-FDQGKXFDSA-N 401.429 2.031 0 1 HEAF O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ccc(Cl)nn3)ccc2n1 1772580848 MAGOCHCSQQWXCT-LBPRGKRZSA-N 418.862 2.387 0 1 HEAF CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1 4373525 IGIIIGWLWPUEGP-OAQYLSRUSA-N 414.550 2.357 0 3 HEAF Cc1noc(C)c1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccc(Cl)c1 61928342 GFMZAMIEWFYRAN-QGZVFWFLSA-N 411.867 2.055 0 3 HEAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@@H](O)[C@H]1COC(=O)[C@@H]1C2)OCO3 6017688 VLOMFQZOMYZLFI-BIENJYKASA-N 414.410 2.487 0 1 HEAF C[C@@H](C(=O)NCc1ccncc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 13002952 FZRPTKLSIOUICD-LFVRLGFBSA-N 417.469 2.303 0 1 HEAF biogenic Nc1nc2c(cnn2CCN2CCc3ccccc3CC2)c2nc(-c3ccco3)nn12 38460190 AXJYZMUVADCUOK-UHFFFAOYSA-N 414.473 2.417 0 1 HEAF CCOC(=O)c1cc2c(n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2 53297618 RZTILDDUQGGHPS-UHFFFAOYSA-N 412.467 2.489 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)NC[C@@H]1C 95667835 BCEADABJMKBPCA-DOXZYTNZSA-N 406.527 2.310 0 1 HEAF CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1C 103247345 UUROJUVVDGXOLP-CZIZESTLSA-N 400.524 2.030 0 1 HEAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@@H](O)C1 118398321 PIWHHONESBMIIR-NVXWUHKLSA-N 411.441 2.203 0 1 HEAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2c1ccn2CCF 223197459 RSWGJZKWOTVRGN-DZGCQCFKSA-N 412.473 2.320 0 1 HEAF C[C@@H]1Cc2ncn(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12 299826182 YACCYRBVQQRLHX-CQSZACIVSA-N 414.535 2.307 0 1 HEAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1 587043704 UNIBTNVPGYXOPD-HNNXBMFYSA-N 418.500 2.276 0 1 HEAF O=C(c1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1)N1CCN(CCO)CC1 587089331 AOQVUUKOYSBSKW-HNNXBMFYSA-N 408.783 2.236 0 1 HEAF CCCc1c(O)ccc2c1O[C@H](c1c(OC)nc(N)nc1N1CCOCC1)CC2=O 587473723 BSLGWPURCKXORC-INIZCTEOSA-N 414.462 2.269 0 1 HEAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC(=O)Nc3ccccc3OC)O2)no1 2356611415 WCVXKIGEMWPGLX-POZUXBRTSA-N 405.451 2.102 0 1 HEAF CC1=C[C@@H]2C3=C(C)CC[C@H](O)[C@H](O)C3=CC(=O)O[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C 2356684201 NPNQDBPASMXQCD-DPEZIAFCSA-N 415.530 2.413 0 1 HEAF COc1ccc(-n2cc(C(=O)N3CCC(C(N)=O)CC3)c3ccccc3c2=O)cc1 2937554 UWAUWGQNWKBFQR-UHFFFAOYSA-N 405.454 2.337 0 1 HEAF CCc1oc(=O)c(Cc2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)[C@@H](O)C3)c(O)c1C 14660186 ZHASTOCUIGFLGP-HNNXBMFYSA-N 418.442 2.495 0 1 HEAF biogenic CC(C)NC[C@H](O)COc1ccc(CC(=O)OCC(=O)OC2CCCCC2)cc1 29397146 PWRUVIFGRQBPFH-SFHVURJKSA-N 407.507 2.386 0 1 HEAF CN(CC[S@@](=O)c1ccccc1)C[C@H](O)COc1ccc2[nH]c(=O)ccc2c1 38897350 BZRIPLVYJSSFOQ-HPGBDJQBSA-N 400.500 2.007 0 1 HEAF CC(C)CCc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C 40812623 KHVRGHFUABFHPP-UHFFFAOYSA-N 409.490 2.318 0 1 HEAF CCN(CC)C(=S)SCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O 40863899 XOJYZZRSGFNTSJ-AWEZNQCLSA-N 419.528 2.118 0 1 HEAF CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NCCOC)ccc3C)c2c1C 64491872 DUPYSVBVDKGLCC-UHFFFAOYSA-N 410.478 2.216 0 1 HEAF CCc1nc(C(=O)NCc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc2)cs1 82069756 SINGHJQYQHMNLY-OAHLLOKOSA-N 400.504 2.034 0 1 HEAF O=C(c1ccncc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1ccccn1 95794247 LKPPFDVIPFIVMZ-FGZHOGPDSA-N 400.482 2.332 0 1 HEAF COc1cccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)CC4CC4)[C@@H](CO)O3)nn2)c1 95906594 IODMXJXWPYYVEB-YFVAEKQCSA-N 414.506 2.169 0 1 HEAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1COC1 96272642 UFRMEDNDGZCHLF-MRXNPFEDSA-N 408.437 2.429 0 1 HEAF COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2cncn2)CC1 114461676 PWNAZRVHQRXONZ-UHFFFAOYSA-N 406.918 2.054 0 1 HEAF Nc1nnc(CCCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)s1 169698031 LMOLWNXMAOOAJL-GFCCVEGCSA-N 404.521 2.252 0 1 HEAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(O)ncnc2[nH]1 586937445 PUKSTPXHQDTBIL-GFCCVEGCSA-N 407.521 2.448 0 1 HEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CNC(=O)c1cccnc1 587867582 KMQRKAKKHICCFJ-UHFFFAOYSA-N 405.336 2.438 0 1 HEAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(O)c3)sc2n1 1857583423 JIVMCZUTIBCDKR-UHFFFAOYSA-N 411.531 2.275 0 1 HEAF C[C@H](CC(=O)N1CCC(O)([C@@H](C)n2cnc3c(cnn3C)c2=O)CC1)c1ccccc1 1857637215 VFZGEGYKHZBWLQ-IAGOWNOFSA-N 423.517 2.238 0 1 HEAF COc1ccc(CN2C[C@H]3CN(C4CCN(C(C)=O)CC4)CCN3C(C)(C)C2)cc1 2356302980 HVYSMTPEWHBWRO-QFIPXVFZSA-N 414.594 2.287 0 1 HEAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(C3CCCCC3)C2)C(=O)N1Cc1ccccc1Cl 2356582374 GQZLPEQCZHIBBJ-IEBWSBKVSA-N 417.937 2.031 0 1 HEAF CS[C@@H]1C(=O)N(C)[C@@](Cc2ccc(OCC=C(C)CO)cc2)(SC)C(=O)N1C 2356689489 LAPJSFKZTWJPRA-QUCCMNQESA-N 424.588 2.225 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@H]1C(=COC)C(=O)OC 2356737296 IXWWTVSMMIIIFZ-XEXNZASOSA-N 400.475 2.406 0 1 HEAF Cc1oncc1S(=O)(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN(C)Cc1ccccc1 2356819291 FAYUYRBVUPQFRF-AQNXPRMDSA-N 418.563 2.104 0 1 HEAF CN1[C@H]2CCN(C3CCCCC3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccccc1 2356866019 WDQJXJLCNREZMK-FUPPJEDESA-N 412.578 2.289 0 1 HEAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1 768577 SILRYHDRRTZYJM-HKUYNNGSSA-N 403.866 2.473 0 1 HEAF COc1cccc(NC(=O)N2CCN3C(=O)N(c4cccc(OC)c4)C(=O)[C@H]3C2)c1 5439241 VMOYOQUILIANJV-GOSISDBHSA-N 410.430 2.389 0 1 HEAF biogenic CCCN1[C@@H]2Cn3c(ccc(-c4ccc(OC)cc4)c3=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2CO 95879648 ARPMQXHWHZJSLS-PBASOCQRSA-N 412.486 2.071 0 1 HEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCC1 95884731 PGDPOTVTQYFQEK-MXEMCNAFSA-N 424.488 2.133 0 1 HEAF Nc1ncc(-c2ccc3cn[nH]c3c2)nc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 101503468 YBXBVWCDUVCWNB-UXRAEWNBSA-N 404.474 2.272 0 1 HEAF COCCNC(=O)c1c(O)c2ncc3c(ccn3Cc3ccc(F)cc3)c2[nH]c1=O 169327009 VRJUUCOUYWMCDE-UHFFFAOYSA-N 410.405 2.147 0 1 HEAF C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H]2CCCC[C@H]2[C@H]1C(=O)O 253852979 OLMPXRUAQBIBRA-IJCBKZNRSA-N 402.491 2.152 0 1 HEAF COc1ccc(Cc2nc3cc(F)c(F)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957231 SPJDATDLYOPSBW-UHFFFAOYSA-N 423.441 2.461 0 1 HEAF COC(=O)[C@@]12COC[C@@H](C[C@]3(C1)N[C@@H](C)Cc1ccc(F)c(Br)c13)N2 587795195 NPTYBTBHACKSGK-VBRXSGCYSA-N 413.287 2.012 0 1 HEAF CN1C(=O)COc2ccc([C@]3(C)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cc21 963222557 KXMUCVDGLRPTTD-MBSDFSHPSA-N 403.438 2.452 0 1 HEAF Cc1c(C(=O)N2C[C@@H]3CC(C(F)(F)F)C[C@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857597443 WXHSXUSIRQOVTK-RYUDHWBXSA-N 420.395 2.177 0 1 HEAF O=C1[C@H]2CC3C[C@H]1CC(N1C(=O)C(=O)N(C45CC6C[C@@H](C4)C(=O)[C@@H](C6)C5)C1=O)(C3)C2 1911582784 XAXABHRQGYKBBO-CJYSKHKPSA-N 410.470 2.073 0 1 HEAF COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OS(=O)(=O)O)cc1 14644974 OABRFHRMBBMSFM-UHFFFAOYSA-N 424.383 2.373 0 1 HEAF biogenic Cc1c(C(=O)NCCCN2CCCC2=O)sc2ncnc(NC[C@@H]3CCCO3)c12 15007634 GAKGMLLCDXBHNU-AWEZNQCLSA-N 417.535 2.333 0 1 HEAF O=C1C[C@@]2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2ncccn2)CC1 29247186 UMSZLPCKNCRNDE-XMMPIXPASA-N 419.529 2.022 0 1 HEAF NC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)NCc4ccncc4)cc3)[nH]c2c1 38359252 SJABUUYSULZOBR-UHFFFAOYSA-N 407.455 2.202 0 1 HEAF N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)NCc1ccccc1)Cc1cc(F)c(F)cc1F 40393637 TZEKUANUGSDQNG-DNVCBOLYSA-N 418.419 2.267 0 1 HEAF COCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C 64491807 DEJLURBUURFSIQ-UHFFFAOYSA-N 422.489 2.358 0 1 HEAF O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2cccc(Br)c2)N1 95582459 JGBVIHLBVLJFBF-ZJUUUORDSA-N 422.220 2.249 0 1 HEAF O=C1Cc2ccccc2N1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1 1259847255 WVTNVTKVKSFGMT-UHFFFAOYSA-N 400.456 2.158 0 1 HEAF CNC(=O)c1cc(F)cc(Nc2ncnc(N3CCN(c4cccc(C)n4)CC3)n2)c1 1772641420 YPKOXRZYMNCVIQ-UHFFFAOYSA-N 422.468 2.144 0 1 HEAF O=C(CCc1cccc2c1B(O)OC2)Nc1ccc(I)cc1 1857546542 MVAWQLKPDDDLLF-UHFFFAOYSA-N 407.016 2.080 0 1 HEAF COc1ccc([C@H]2[C@H](NC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 1857655746 DNCQJVDCVKPQFI-OALUTQOASA-N 416.430 2.019 0 1 HEAF COC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@@](O)(C(=O)OC)C5)[C@H]43 2356465773 GWQXRASFYLYGJN-DIMAQAOGSA-N 412.486 2.206 0 1 HEAF O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 5155476 UTZQIIKHTPYWFY-NSHDSACASA-N 402.398 2.468 0 3 HEAF O=C(O)CN1C(=O)[C@]2(CC(=O)N(C/C=C/c3ccccc3)C2=O)c2cc(Cl)ccc21 14976609 KANZJDBAFHPYNR-ZMTJCJBESA-N 424.840 2.481 0 1 HEAF CCO[C@@H]1O[C@@H]2O[C@]3(CC[C@]2(O)[C@H]1O)[C@H](C)C[C@H]1OC(=O)[C@@]2(C)CCC[C@@]3(C)[C@@H]12 49110921 ROLCCWPTXCTWNC-PQWYHOPNSA-N 410.507 2.124 0 1 HEAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@H](C)CN3)cc1 82211311 CNBYOZQRHHUYBC-CQSZACIVSA-N 420.473 2.010 0 1 HEAF C=CS(=O)(=O)NC1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2O)CC1 221986306 GSQPLDZMWXBAOV-UHFFFAOYSA-N 408.307 2.165 0 1 HEAF N=C(NCc1ccccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653852817 KQMUFNSTXVNAMH-IBGZPJMESA-N 423.517 2.086 0 1 HEAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)N3CCCCC3)c3[nH]c(=N)sc3C[C@@H]12 2356831040 JLSSZOXRLIAFHQ-YGTYPZHNSA-N 407.580 2.374 0 1 HEAF COc1cccc([C@@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)NC[C@@H]4CCCO4)C3=N2)c1 104010030 BBOZRXOJYVFJHK-BHYGNILZSA-N 424.423 2.469 0 3 HEAF NC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13809515 BWNFRRROBVAMGH-ZDXOVATRSA-N 417.469 2.420 0 1 HEAF Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1S(=O)(=O)c1ccc(Cl)cc1 28762805 YNKDREFFCGAKIF-UHFFFAOYSA-N 412.254 2.369 0 1 HEAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C(C)C)C3 82196250 SLKGHIDYOUVFAF-UHFFFAOYSA-N 414.428 2.407 0 1 HEAF Cn1cccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)c1=O 96175482 NZMHNJZZTXTTRT-UHFFFAOYSA-N 401.430 2.340 0 1 HEAF COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H](CC(=O)O)[C@H]([C@@H]5C[C@H]41)[C@H]3N2 195354047 RJTMEFDVTNQHTN-MXQHSAPPSA-N 412.486 2.260 0 1 HEAF CO[C@@H]1C[C@H]2[C@@]3(CCC[C@@]2(C)COC3)[C@@H]2[C@H](OC(C)=O)C[C@H]3[C@H](C)C(=O)[C@]21[C@H]3O 503899912 LVKOHWCPTHGNMX-IAKUOOCWSA-N 406.519 2.362 0 1 HEAF biogenic COc1cc2c3c(c1)O[C@@](C)(Cc1ccc(OC)c(S(N)(=O)=O)c1)[C@@H](C2)C3=O 587448457 JDNVXKVPIXVRNG-XOBRGWDASA-N 403.456 2.100 0 1 HEAF Cn1nc(CNCCc2nc3ccccc3[nH]2)cc1C(=O)NCc1ncccc1F 1857546277 IHIZOMHRTYJFDJ-UHFFFAOYSA-N 407.453 2.093 0 1 HEAF O=c1cc(-c2ccc(N3CCNCC3)cc2)oc2c(O[C@H]3CCNC3)c(O)cc(O)c12 1857570484 RWTLHVLREGGDSF-INIZCTEOSA-N 423.469 2.022 0 1 HEAF C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1 1857603971 ASWQTSMREMJEEG-LBPRGKRZSA-N 420.458 2.487 0 1 HEAF CN1C[C@@H](NCc2ccc(F)cc2)CCC[C@H](C(=O)NC2CCOCC2)CC1=O 2356426054 NYRBMHCRJPTIDT-PXNSSMCTSA-N 405.514 2.228 0 1 HEAF C/C=C\C=C\C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O 13478777 JMGGOLBSMKOYEQ-ZZLMVZRTSA-N 410.474 2.117 0 3 HEAF CCOC(=O)C1=CN(Cc2cccc(Br)c2)S(=O)(=O)N(C)[C@@H]1C 61958948 GAKRRQWEESZLCO-LLVKDONJSA-N 403.298 2.277 0 3 HEAF O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 4919434 ABPLJSPYXGEDBF-MRXNPFEDSA-N 407.923 2.495 0 1 HEAF CCOC(=O)CCc1c(C)nc2nc(NCc3cc(OC)ccc3OC)nn2c1O 15669003 CDVXQLAYAOXDRN-UHFFFAOYSA-N 415.450 2.263 0 1 HEAF CN(C)C[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC42CC2)C1 29568709 RKVAAUHQWQYZTR-LBPRGKRZSA-N 401.438 2.108 0 1 HEAF CC(=O)OCCn1cc(C(N)=O)c(=O)cc1[C@@H](OC(=O)CC(C)C)c1ccccc1 49181677 VPCQCNRIDJASTP-NRFANRHFSA-N 414.458 2.189 0 1 HEAF biogenic COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891931 WWXWQLOKDCUCLW-UWWQBHOKSA-N 419.478 2.160 0 1 HEAF CN1[C@H]2C3[C@@H]4N(C)[C@@H]5C([C@H]1[C@@]5(CO)[C@@H]3c1ccccc1)[C@H](c1ccccc1)[C@]24CO 101085571 WZSQMXOEDSPYOP-WINZOFFJSA-N 402.538 2.150 0 1 HEAF COc1cc(-c2cc3ncccc3c(NCc3n[nH]c(=O)[nH]3)n2)cc(OC)c1OC 141864913 SKNDEWTYWANGHH-UHFFFAOYSA-N 408.418 2.346 0 1 HEAF CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cnc3n2)C1 168975348 BONKJVAFXAXRRK-ZDUSSCGKSA-N 401.496 2.031 0 1 HEAF O=C(N[C@@H]1CCS(=O)(=O)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658832 VDOHBLURKDQMPO-GFCCVEGCSA-N 419.409 2.087 0 1 HEAF Cc1nc2ccccn2c1[C@@]1(CN2CCOCC2)NCCc2nc3ccccn3c21 962983778 MLNMFUKJIFWFJQ-HSZRJFAPSA-N 402.502 2.012 0 1 HEAF CN1C(=O)C[C@@H]2CN[C@@](C(=O)O)(c3ccc4c(c3)CCCC(=O)N4)c3cccc1c32 963031823 OSCRZRVCNGEOHI-FATZIPQQSA-N 405.454 2.343 0 1 HEAF COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3OC(=O)C(C)C 1911573639 ZOYFVDJTZRCAAZ-LPTSHUJBSA-N 401.459 2.402 0 1 HEAF CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3ccc(C)cn3)ccc21 4905785 YGPWWRIBXSWRHX-UHFFFAOYSA-N 401.488 2.492 0 3 HEAF O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NC[C@@H]1CCCO1 6131862 OHVBKBWUNGAJSW-HNNXBMFYSA-N 424.500 2.001 0 3 HEAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2cccc(F)c2)c1 61896902 INNYRCHLRZQMBM-OAQYLSRUSA-N 418.490 2.481 0 3 HEAF CN(C)S(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1 603770 VZGWNSNZYLKVEB-UHFFFAOYSA-N 420.564 2.045 0 1 HEAF O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 59242324 RKQPOJCTQMJIGR-UHFFFAOYSA-N 400.822 2.062 0 1 HEAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCNCC3)co2)cc1 82069085 TWOGHVYWWNVOIY-HXUWFJFHSA-N 418.497 2.423 0 1 HEAF CN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(CCCN(C)C)c23)C1=O 82153524 CDJIQIYMQMJOIQ-UHFFFAOYSA-N 408.506 2.084 0 1 HEAF O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCOCC3)c2C1 95576120 RRKYCAGPTITUAS-UHFFFAOYSA-N 401.822 2.340 0 1 HEAF CCOC(=O)Cn1c(=N)n(CC(=O)OCC)c2cc(C(=O)c3ccccc3)ccc21 103133715 AFKRZEFIMMNSGZ-UHFFFAOYSA-N 409.442 2.279 0 1 HEAF CCOC(=O)c1nnn(-c2ccc3c(c2)oc2ccccc23)c1[C@H](O)[C@@H](O)[C@H](C)O 103256617 ZQQDMBSDXXVTFN-JSKJEHKMSA-N 411.414 2.119 0 1 HEAF Cc1nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)nc(C)c1C 116823366 KDHLPRRQACKDAW-IRXDYDNUSA-N 421.480 2.330 0 1 HEAF COc1ccc(Cc2nc3c(C)nc(C)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956431 AKJBVWGMPXRPRE-UHFFFAOYSA-N 416.503 2.195 0 1 HEAF Cc1c(I)cnn1[C@H](C)c1nc2c(O)nc(S)nc2[nH]1 587182108 LGBPTKRUICJGKU-RXMQYKEDSA-N 402.221 2.066 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587763711 LOAJUJIJRXXZOS-YPMLDQLKSA-N 424.270 2.232 0 1 HEAF NS(=O)(=O)c1ccc(-n2c(S)nc3ccc(Br)cc3c2=O)cc1 653794443 UHTUNNFNQFDVPM-UHFFFAOYSA-N 412.290 2.084 0 1 HEAF CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)[C@H]2[C@H]1C=NN2C 1911575715 HZHPBBMMMLWAJY-XNLSGSDCSA-N 400.523 2.194 0 1 HEAF COc1ccc(-c2noc(C(=O)N3CCN(c4ncccn4)CC3)c2[C@@H](C)O)cc1 2356482743 SJJMPUNTLKSBAE-CQSZACIVSA-N 409.446 2.156 0 1 HEAF CCO[C@]1(C2=CC(=O)O[C@@H]2O)C[C@]2(C)[C@H](C)C[C@@H]3OC(=O)C4=CCC[C@@]2(O1)[C@]43C 2356608710 TXZDIEFWSLOYAP-JDJMQSAYSA-N 404.459 2.378 0 1 HEAF CO[C@@H]1CO[C@H](Oc2cccc(CCCCCCCCC(=O)O)c2N)[C@H](O)[C@@H]1O 2356747039 KQOLQKAYOOFOJO-QYRPDUKASA-N 411.495 2.099 0 1 HEAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@H](COC)C(C(=O)O)=C3C1 2356855241 RBFXPDUWLYBWOE-VWSLSSAESA-N 418.582 2.152 0 1 HEAF COc1ccc(N2C(=S)N(Cc3cccs3)[C@H]3[C@@H]2[C@@H]2C[C@H](O)[C@@H]3OC2=O)cc1 2356855683 RSIKELATALDCSA-ATIWLJMLSA-N 416.524 2.407 0 1 HEAF Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5[nH]4)CC3)cc21 28394474 VGPZMODVMFEFRZ-UHFFFAOYSA-N 418.457 2.022 0 1 HEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(Cc2ccccc2)C1)C1CCCCC1 82152399 GSHIVNXVDFLKOX-NYVOZVTQSA-N 414.594 2.440 0 1 HEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C 95834223 XZXNUYDCQDAXAA-FCEWJHQRSA-N 420.554 2.023 0 1 HEAF CCOC(=O)c1ncn2c1CN(C)C(=O)c1c([123I])cccc1-2 100090655 FRIZVHMAECRUBR-KIWWSDKQSA-N 407.201 2.239 0 1 HEAF in-man C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2[C@@H]1C 149372835 ZAQKFFBRCPVLSS-KKUMJFAQSA-N 409.494 2.222 0 1 HEAF CC1=C[C@@H]2[C@@H]3[C@H](C(=O)[C@H]4CC[C@@]3(C)O4)[C@H](O)C(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@H]1C 2356734598 AUNPAALTSVXOPF-KAECQHGCSA-N 415.530 2.042 0 1 HEAF CCCNC(=O)c1nnc2n1CCN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)C2 205217642 LKBVGKICCWOWEE-UHFFFAOYSA-N 405.886 2.271 0 3 HEAF O=C(O)Cn1cnc2c(NCc3cccc(I)c3)ncnc21 12405857 ZAPSPYZWEQMSOM-UHFFFAOYSA-N 409.187 2.128 0 1 HEAF NC(=O)CN(C[C@@H]1CCCO1)C(=O)CNCCC(c1ccccc1)c1ccccc1 28640536 OMZRRUCSSQBETQ-NRFANRHFSA-N 409.530 2.291 0 1 HEAF Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)s1)n2CCc1ccccc1 40939732 HGANQQIKIYNBLU-UHFFFAOYSA-N 401.388 2.183 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCNC2)sc1CO 84756759 WVQDZOQRTFHSSW-MLGOLLRUSA-N 422.938 2.393 0 1 HEAF Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N)CC3)n1 142888892 IMYFMUXCUAOMTJ-LEWJYISDSA-N 410.543 2.498 0 1 HEAF COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCCN1CCOCC1 169304232 VHXWDKDTIPWBEB-UHFFFAOYSA-N 403.479 2.448 0 1 HEAF CC[C@@H](O)C[C@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169334546 WXCVDEUJZBRYIT-LJBUGZFQSA-N 403.475 2.060 0 1 HEAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586972270 GKMJQIVJMQZTSB-HNNXBMFYSA-N 404.517 2.321 0 1 HEAF COc1cc(C(=O)N[C@@H](c2c(F)cccc2F)[C@H](O)CO)ccc1-c1cn[nH]c1 1772625168 ZTDZUGXYUUIFQW-VQIMIIECSA-N 403.385 2.188 0 1 HEAF CC(C=CC(=O)N[C@H](C(=O)O[C@H](C)[C@H](C)C(=O)O)[C@@H](C)c1ccccc1)=CCO 2356323409 KFJCKGHURGOYCG-LJCCNALRSA-N 403.475 2.422 0 1 HEAF Cc1ccc(C(=O)O[C@@]23OC[C@]4(C)[C@@]2(C)C(=O)C[C@]2([C@H](C)CC[C@]24O)[C@H]3O)cc1 2356405563 XFZSLLIRVPGWPD-ONXDNZEFSA-N 400.471 2.386 0 1 HEAF CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)/C=C/c2ccccc2OCC)C1 4612138 FUTLOPBQPVSQSW-YNBUQLHZSA-N 418.534 2.382 0 1 HEAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc([S@@](C)=O)cc3)c3c(N)ncnc32)C1 95578819 WOMHUDZEMUYCEO-ONSXPEOJSA-N 410.503 2.162 0 1 HEAF COc1ccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95676099 KHPOILJWMXIQKX-UFYCRDLUSA-N 417.506 2.340 0 1 HEAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95689810 GETIABPODKAIIC-SXGZJXTBSA-N 419.522 2.388 0 1 HEAF O=C(c1ccncc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1ccccn1 95794246 LKPPFDVIPFIVMZ-FCHUYYIVSA-N 400.482 2.332 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cccc(-n3cccn3)c2)nn1 114077830 BCZGTKJOMVDJJZ-UHFFFAOYSA-N 402.462 2.036 0 1 HEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNc1ccccc1)C(C)C 205778450 YLJJBQDWLZEISQ-VDGAXYAQSA-N 409.534 2.200 0 1 HEAF Cc1c(C[C@@H](O)COCc2ccccc2)n(COCC[Si](C)(C)C)c(=O)[nH]c1=O 221725567 OBLFXBPXZPMZPW-GOSISDBHSA-N 420.582 2.278 0 1 HEAF O=C1N[C@H](Cc2ccccc2)C2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)O1 253669697 HHFUTEBXXPDIDD-VLCRHTCISA-N 424.497 2.373 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(C)cnc(Cl)c3[nH]2)[C@H](C)O)cc1 586938228 PEGVEMJAHULWDX-HZMBPMFUSA-N 410.883 2.329 0 1 HEAF CCS(=O)(=O)c1ccc2nc(CCc3ccc(S(=O)(=O)NC)cc3)[nH]c2c1 586946593 MRLQUVZCQQEMDL-UHFFFAOYSA-N 407.517 2.050 0 1 HEAF COC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435615 GZXZMMAMHJZVTH-GQNMWPQZSA-N 403.431 2.364 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587763800 MQNAFHVLCARSAD-MGNBDDOMSA-N 424.270 2.497 0 1 HEAF Cc1cc2c(cc1O)[C@@]1(COC13CCN(C(=O)OC(C)(C)C)CC3)N[C@H](C(=O)O)C2 963509349 MKYSEUPTKLBHJR-KSFYIVLOSA-N 418.490 2.295 0 1 HEAF CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4scnc4c3)C[C@@H]2c2cnccc21 1772587996 IPGVSABKPUHERT-ZIAGYGMSSA-N 400.485 2.072 0 1 HEAF O=C(NCc1ncccc1F)c1cnn(CC2CN(Cc3nc4ccccc4[nH]3)C2)c1 1857567410 RDNYVOVQCMKESX-UHFFFAOYSA-N 419.464 2.356 0 1 HEAF CCC[C@@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@@H]1OC[C@@H](O)[C@@H](CO)O1)=CC3=O 14417055 DRXHQLTVRTWTGH-MPWIWIEXSA-N 416.426 2.025 0 1 HEAF biogenic COc1cc(-c2cc(=O)c3c(O)c(OC)c(OS(=O)(=O)O)cc3o2)ccc1O 14779856 ZZXVYRCXTONYML-UHFFFAOYSA-N 410.356 2.070 0 1 HEAF biogenic COC(=O)[C@H]1C2=CC[C@@H](O)[C@@](C)(CC[C@@H]1/C(=C\C[C@H](O)C(C)(C)O)COC(C)=O)C2 38239622 SKUXBRSPQCLBOB-POOUBWEISA-N 424.534 2.284 0 1 HEAF O=C(CCc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72106823 VMAXQVSKVQXXGC-FGZHOGPDSA-N 423.513 2.462 0 1 HEAF COc1ccc(Cn2cc(CNC(=O)Cn3sc4ccccc4c3=O)nn2)cc1 73224840 BPUDGUVGZNCYKU-UHFFFAOYSA-N 409.471 2.028 0 1 HEAF CCCN(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95726078 SIYLSUCSDALFCR-DVOMOZLQSA-N 414.344 2.406 0 1 HEAF NC(=O)c1ccccc1Nc1ccc(Nc2ccccc2NC2=NNC(=O)C2)nn1 169310462 DCMQZZYKUMRZOI-UHFFFAOYSA-N 402.418 2.308 0 1 HEAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCO)c2cnccc12 206795609 ZHBRVCZEHASCGY-UHFFFAOYSA-N 419.894 2.269 0 1 HEAF CC(C)[C@H]1CN(C)CCN1Cc1ccc2cc3c(cc2n1)C[C@]1(C3)C(=O)NC(=O)[C@@H]1C 221245758 JFQVNOLOYOZRPO-HKFAVZMWSA-N 420.557 2.384 0 1 HEAF Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 586887200 IEZIDXWKVNRCBK-VGSWGCGISA-N 422.529 2.459 0 1 HEAF NS(=O)(=O)Cc1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586930302 PHJUFOCWBDKHMZ-UHFFFAOYSA-N 410.459 2.078 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nccn2S(=O)(=O)N(C)C)N1 587840673 MITPPVPOLRNFSN-YMTOWFKASA-N 417.304 2.063 0 1 HEAF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c(Cl)cc1OCC(N)=O 962923211 QGEBPOSCHYQZBZ-LIRRHRJNSA-N 422.840 2.430 0 1 HEAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](OC(=O)Cc1ccccc1)CC(=O)N2 1772577929 TWGAFYKJYWEYGY-CYBMUJFWSA-N 403.402 2.016 0 1 HEAF CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)[P@](=O)(O)C[C@@H](CCc1ccccc1)C(=O)O 1857554524 FMGNJAITGHWTNK-OLMNPRSZSA-N 424.434 2.064 0 1 HEAF CC(=O)N[C@@H](CSC(=S)NCCP(=O)(OC(C)C)OC(C)C)C(=O)O 1857652191 IWOKCCJJTFWWCP-LBPRGKRZSA-N 414.486 2.227 0 1 HEAF CC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2ccc(S(C)(=O)=O)cc2)CC[C@@]1(C)O 2356308375 PHPIITOAGBAEJA-BHDDXSALSA-N 416.543 2.293 0 1 HEAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@]2(C)[C@H]1OC(C)=O 257631693 XUCKYCQJMPCOTH-HVIFTBHJSA-N 410.463 2.025 0 3 HEAF Cc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)C[C@H]2C)c1 13139540 RKSMZQZHMREODG-XMHKDOOOSA-N 407.514 2.229 0 1 HEAF NCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1 13490476 CKUHVWJCONRCIC-OAQYLSRUSA-N 407.518 2.434 0 1 HEAF N=C(N)N1CCCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1 13644401 NHSQFIMJRIVLCY-UHFFFAOYSA-N 423.517 2.473 0 1 HEAF COc1ccc(-n2cc(C(=O)O)c(=O)c3cc(N)c(N4CCN(C)CC4)c(C)c32)cc1 27437298 KQMZSYUPWDSEHN-UHFFFAOYSA-N 422.485 2.340 0 1 HEAF O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CNCCO)OCCO3 58660477 UJXCCMLZBFFYQJ-UHFFFAOYSA-N 415.449 2.432 0 1 HEAF CN(CCO[N+](=O)[O-])[C@]1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)N=C1O 84710889 RFSACISSBFAKAJ-UHFFFAOYSA-N 414.374 2.021 0 1 HEAF O=P(O)(O)C(Nc1ncnc2scc(-c3ccccc3)c12)P(=O)(O)O 95601386 DOZFMIIAAZCUAR-UHFFFAOYSA-N 401.277 2.409 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95864554 RCFRLLHUURJRTE-QNWVGRARSA-N 405.498 2.436 0 1 HEAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1 95899683 REWDXWDTTIUYLK-ZWVMGRIOSA-N 402.491 2.336 0 1 HEAF Nc1ncc(-c2ccc3cn[nH]c3c2)nc1C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101503615 YBXBVWCDUVCWNB-BWRHGHETSA-N 404.474 2.272 0 1 HEAF CC(C)[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O 101691281 PFHJNLITOLAUAX-IMRHEYAYSA-N 400.438 2.213 0 1 HEAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N1CCC[C@@H]1C(=O)O 145939291 SZHLJUMUJCYLMK-BLLLJJGKSA-N 413.430 2.037 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@](C)(O)[C@@H]3[C@]23OC(=O)C(COC(C)=O)=C13 238755440 UCCJXVBWHJHRCN-FFVZWQBESA-N 404.459 2.221 0 1 HEAF COc1ccc2c(c1)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(O)(O)C2=O 587821473 IJUHCBNLESEWRN-YYSFKGJASA-N 422.250 2.252 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61906647 JBCRZHBEWYXYMH-MRXNPFEDSA-N 407.319 2.383 0 3 HEAF O=C(NC1CCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12 2464786 OZDRYPHIKHUHSV-UHFFFAOYSA-N 403.504 2.375 0 1 HEAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 4533644 GBTUNDMMFWBBRY-WTGUMLROSA-N 412.486 2.499 0 1 HEAF COc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CCN3CCOCC3)c2c1 28962208 TXZJFGWULOAGLG-UHFFFAOYSA-N 413.518 2.405 0 1 HEAF CN(C[C@@H](O)CO)c1c(Br)cccc1Nc1ncnc2ccncc12 29133430 OROVUHAFSDCYGD-LLVKDONJSA-N 404.268 2.320 0 1 HEAF CC(C)[C@@](O)(C[C@H]1C(=O)[C@H](C(=O)[C@@H]2[C@H](C)C=C[C@@H]3CCCC[C@H]32)C(=O)N1C)C(=O)O 49088881 WVEKNMZSCPEZQC-LMCBIROCSA-N 419.518 2.072 0 1 HEAF CNC(=O)c1nc(-c2ccc(F)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N 95577789 NXTWMQNCGDEHNF-UHFFFAOYSA-N 401.423 2.025 0 1 HEAF CC(C)NC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO 95675493 IVGXTVZUVQFGHY-JENIJYKNSA-N 405.474 2.090 0 1 HEAF O=C(c1ccncc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1 95893829 RKRWUYUMXYWOHN-NJYVYQBISA-N 400.438 2.106 0 1 HEAF COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCO)CC3)c2=O)cn1 101675202 XYDOOSSZZGUDEI-SHTZXODSSA-N 411.462 2.203 0 1 HEAF O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cn1)c1cc2ccncc2o1 223398265 VEFWQJYQVSRBIY-UHFFFAOYSA-N 401.444 2.106 0 1 HEAF COc1cc(C(N)N)ccc1NCCCCCNc1ccc(C(N)N)cc1OC 474609602 QZQYZSYKDUFQST-UHFFFAOYSA-N 402.543 2.230 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc3c(c2)OCO3)(C(O)O)N1 587834255 KODMMHWOTZTNNZ-DYBLOJMWSA-N 410.239 2.405 0 1 HEAF O=C(Nc1ccc(I)cc1)c1cncc(N2C[C@@H]3C[C@H](C2)N3)c1 1857534979 SWFOYAMAGZFBGV-GASCZTMLSA-N 420.254 2.489 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)[C@@H]2CC[C@H]([C@H](O)[C@@H]3CC=CC(=O)O3)O2)cc1 2356338211 PRXVDDVCKQCKQP-OYKHLZEWSA-N 402.443 2.420 0 1 HEAF CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@@]2(C)C(=O)CCC(C)(C)[C@@]12O 2356567154 JOUUKNPYEIJGRR-CBBBHEJISA-N 402.443 2.149 0 1 HEAF CC(=O)OC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H](C(C)=O)CC[C@@]12O 2356593709 VBEHAPRKZIZQOL-KAJOVLNSSA-N 406.519 2.144 0 1 HEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CC=CN(C(=N)NC)C1 2356776372 GQAWVUBRZJLPRB-VJELNIDOSA-N 403.523 2.335 0 1 HEAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NC[C@H](O)CO)c(OC)c1 776859 LBGDXFPAPCVTEA-AWEZNQCLSA-N 416.405 2.248 0 1 HEAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)C3CC3)C[C@H]12 4235859 HILATZGRHLOWHX-GOSISDBHSA-N 419.437 2.097 0 1 HEAF biogenic CN1CC[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)C[C@@H]21 28460253 FZAGJGLMIBDRKD-XIKOKIGWSA-N 424.432 2.069 0 1 HEAF O=C(COc1ccccc1)O[C@@H]1CCCC[C@@H]1n1cc(CN2CCOCC2)nn1 73198320 RXOPGGXIRWDCFO-VQTJNVASSA-N 400.479 2.216 0 1 HEAF Cc1cccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1 101030204 GBVMXOSKPULQIA-OGBKAESYSA-N 415.494 2.076 0 1 HEAF CCCOC(=O)CN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103222871 PKUGVOQTVUHNSQ-UHFFFAOYSA-N 411.890 2.161 0 1 HEAF Cc1nc([C@@H](NC(=O)c2cnc(N3CC(F)(F)C3)c(OCC3CC3)n2)C2CC2)no1 207371488 GUSKDDGZTQEDCK-AWEZNQCLSA-N 420.420 2.293 0 1 HEAF Cc1nc(N2CCC[C@@H](N[C@H]3CCOC3)CC2)nc2cc(S(C)(=O)=O)ccc12 248028443 LGDIAKDSGGXJCQ-CVEARBPZSA-N 404.536 2.079 0 1 HEAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4nnnn4C)c(OC)c1)[C@@H](C2)C3=O 587437937 MBUHMVQVUFFEIV-QKKBWIMNSA-N 408.414 2.295 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)n(C)c(=O)n(C)c2=O)N1 587708117 XWIOKGLJPPGONY-WPPNPWJKSA-N 416.678 2.263 0 1 HEAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCCO)c2cn1)c1ccc(F)cc1 1772633982 FXBFKPRVTSCMEI-INIZCTEOSA-N 403.414 2.102 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@H](CO)[C@@]12O 2356564947 JUUSWGGXNLLISZ-ANJAXWASSA-N 420.502 2.108 0 1 HEAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)N2CCOCC2)n1 2356851643 QICCZLHYBJLLDM-OKZBNKHCSA-N 411.506 2.265 0 1 HEAF CN(C)c1cccc2c(S(=O)(=O)Oc3cc(N)nc(SCCO)n3)cccc12 43022162 IXWSSHUDDCNDOG-UHFFFAOYSA-N 420.516 2.130 0 1 HEAF COc1ccc(CNc2nc(NC[C@H](O)CO)nc3cc(OC)c(OC)cc23)cc1 82126632 PSPDVZIKIZVQKL-AWEZNQCLSA-N 414.462 2.033 0 1 HEAF CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)C[C@H]1c1ccccc1Cl 103220454 XIXNYSUPINWLEZ-IBGZPJMESA-N 410.865 2.407 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nc(Cl)ncc3F)C[C@H]2C1 116826362 VAMCHXYYVBCJKM-STQMWFEESA-N 413.844 2.058 0 1 HEAF Cc1cc2c(cc1O)[C@H](C1=C(c3ccccc3)N(C)c3ncnn3C1)N[C@H](C(=O)O)C2 963510871 QQHBLAYZEDVKNA-AZUAARDMSA-N 417.469 2.493 0 1 HEAF O=S(=O)(C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)NCC(F)(F)F 1772657438 RFBHCAPWFBMMIB-XYPYZODXSA-N 416.429 2.361 0 1 HEAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccccc2Cl)n1 2356288916 MTAANMMBWGONBI-CUDHKJQZSA-N 405.926 2.009 0 1 HEAF CN1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(C(F)(F)F)cc2)CC1 2356298293 OPURDJSLFFTBCW-NLWGTHIKSA-N 424.511 2.393 0 1 HEAF Cc1cccc(CN2CCN([C@@H]3CN(CCc4ccccc4)S(=O)(=O)C3)CC2)c1 72136486 FEUZQTQWXQXVPR-HSZRJFAPSA-N 413.587 2.369 0 3 HEAF CN(C)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl 1636585 ZPOAKKSWKCIORL-UHFFFAOYSA-N 410.265 2.470 0 1 HEAF Nc1c(F)c(N2C[C@H]3CCC[C@@H]2CN3)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 9133372 WLLKZZRCODLHLO-MWLCHTKSSA-N 404.417 2.226 0 1 HEAF O=C1CSc2cc(OC[C@H](O)CN3CCN(c4ccc(F)cc4)CC3)ccc2N1 27524688 ASDLXXUOHBNMMC-QGZVFWFLSA-N 417.506 2.432 0 1 HEAF CC(C)(C)NC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29474684 CUDAVEKOHNKWKO-SFHVURJKSA-N 416.518 2.388 0 1 HEAF CCOC(=O)c1c(NC(=O)C[C@@H]2SC(=N)NC2=O)sc(Br)c1C 43133568 PGANPXIBGNBLGW-LURJTMIESA-N 420.310 2.491 0 1 HEAF CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(C)C(=O)CN(C)C)cc1 64527457 PNLWAVIPRZPHPC-UYRXBGFRSA-N 421.501 2.366 0 1 HEAF CC(C)(C)OC(=O)N1CC(c2nc3nc(N)c(C(N)=O)cc3cc2Br)C1 95557517 VHQDJAIVHYLRCP-UHFFFAOYSA-N 422.283 2.408 0 1 HEAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)cc1 95794967 WAHANFXMDDRLLD-XJUOHMSHSA-N 406.482 2.270 0 1 HEAF COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1 95901535 KXSIODNMTPRENB-PFSLXQJOSA-N 404.463 2.308 0 1 HEAF COc1ccccc1S(=O)(=O)N1C[C@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116826110 BTYVFCBKTJNJKN-HZPDHXFCSA-N 410.499 2.395 0 1 HEAF CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCO)cc1 299856933 LDFVFAFYMOXYNX-UHFFFAOYSA-N 420.487 2.161 0 1 HEAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1 586940937 KXVUDYITRLGLJR-MDZDMXLPSA-N 405.501 2.365 0 1 HEAF CCOC(=O)[C@](C)(OC(C)=O)[C@@]1(C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962765834 NQUXZHNBIDJDSY-JLSDUUJJSA-N 401.381 2.432 0 1 HEAF CC(C)(C)OC(=O)N1C[C@@H]2COC[C@H](C1)C21N[C@H](C(=O)O)Cc2cc(F)ccc21 962892961 HSUVCGPXAJMFDM-FWJIHLIMSA-N 406.454 2.133 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@@](CS(C)(=O)=O)(c1c[nH]c3ccccc13)NCC2 962920677 CKNCNVPECIUFJW-QFIPXVFZSA-N 411.527 2.304 0 1 HEAF CN(C)c1ncc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)n1C 963137906 HDINSTOJIIIJOK-DGCLKSJQSA-N 407.496 2.278 0 1 HEAF C[C@H](c1ccc(Cl)cc1)n1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)nn1 1857752685 RELAADZNNODLCP-SNVBAGLBSA-N 401.810 2.123 0 1 HEAF Cc1ccc(C(=O)CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1 13116334 OKGKGUVRBCVQKT-UHFFFAOYSA-N 403.442 2.075 0 3 HEAF COCc1cc(N(C)C[C@@H]2CCc3nc(N)nc(N)c3C2)cc(COC)c1COC 28123258 VJFGAIISPFWMAS-CQSZACIVSA-N 415.538 2.322 0 1 HEAF O=C(C[C@H]1CCCCN1c1nccc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35271097 BVJMSWZNRPVGLJ-QGZVFWFLSA-N 420.473 2.456 0 1 HEAF Cc1ccc(-c2nc(C(=O)N[C@@H](C(=O)N[C@H]3CCCCNC3=O)C(C)C)co2)cc1 82069982 YEDOVAOMKOGGSV-FUHWJXTLSA-N 412.490 2.189 0 1 HEAF Nc1cnc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cn2)cn1 96175551 JNJGUWUQCUBZRF-UHFFFAOYSA-N 416.445 2.409 0 1 HEAF CC1(C)c2cc(C(=O)N(CCO)CCO)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114802106 RMMFANXDGNQTEA-UHFFFAOYSA-N 417.465 2.337 0 1 HEAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NC[C@@H]5COCCO5)[nH]c4C)ccc3[nH]2)n1 115863155 IEJLDQDLJZGGHB-OAHLLOKOSA-N 422.445 2.370 0 1 HEAF CCn1cc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)cn1 148332291 LOMQDSBAOJRFJA-KKSFZXQISA-N 423.521 2.028 0 1 HEAF COc1cccc([C@H](CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1 206010331 YYIUAXNJZZNNMJ-NRFANRHFSA-N 422.485 2.487 0 1 HEAF CC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCCC(CO)=C3C2)OC[C@@H](O)[C@@H]1O 238745075 FXZHTXZOIHCPLE-RAYWZDFNSA-N 412.523 2.071 0 1 HEAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 586926230 MHOOXGVYXRGJKT-UHFFFAOYSA-N 408.457 2.029 0 1 HEAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(-n5cnnn5)cc4[nH]3)cc12 587038836 TUWIIGZJHOCIBB-SNVBAGLBSA-N 407.463 2.286 0 1 HEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc2c(c1)OCO2)C(O)O 587610098 PDWXKLQQQBEMIX-PGRDOPGGSA-N 408.362 2.289 0 1 HEAF O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O 587944688 HXFZEYQZIUWLLK-VXGBXAGGSA-N 400.290 2.164 0 1 HEAF COc1ccc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1OC(C)C 963204287 LPXHVGOABOIJDP-TWOQFEAHSA-N 410.474 2.053 0 1 HEAF OC[C@H]1CCN(c2nc(O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)n2)C1 1772614758 NHUFLJZWULIPJM-DOTOQJQBSA-N 420.517 2.380 0 1 HEAF O=C(N[C@@H]1CCCc2ccccc21)C1CCN(c2c(N3CCCC3)c(=O)c2=O)CC1 4729062 CTVRJEYKKZZEKS-LJQANCHMSA-N 407.514 2.293 0 3 HEAF aggregator CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccccn3)nnc12 6803126 NOPLUGKALLEUAH-UHFFFAOYSA-N 404.474 2.344 0 3 HEAF CC1(C)C[C@@H](NC[C@@H]2CCCO2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 5070158 QGZHNOQTKQHEBC-AZUAARDMSA-N 417.550 2.119 0 1 HEAF O=C(O)COCC1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 13440574 QFOOYMWYYFFGLA-UHFFFAOYSA-N 416.522 2.307 0 1 HEAF COc1ccc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@H]45)[C@@H]3C2)cc1O 14487432 JMRMZVBPNFZCFW-FKSLSLAPSA-N 414.502 2.421 0 1 HEAF NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 27722733 KUXYCYLURMIFID-UNMCSNQZSA-N 419.529 2.357 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)N[C@H]2CCCCNC2=O)C(C)C)co1 82070008 LBCPGLOTZURWBN-FUHWJXTLSA-N 412.490 2.189 0 1 HEAF O=C(NC1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95866518 BRBDFTGWJNSNLT-MQSCRBSSSA-N 420.513 2.372 0 1 HEAF CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1ccccc1 103235169 HHSYGHQHRUXBPT-NRFANRHFSA-N 409.530 2.270 0 1 HEAF C#CCN(Cc1ccc(C#N)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140408731 JNTNQORFTCKDOM-JOCHJYFZSA-N 407.424 2.451 0 1 HEAF NC(=O)c1cc(-c2cnn(CCO)c2)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F 144880083 WTWHDAHEUGJYOK-LJQANCHMSA-N 403.360 2.420 0 1 HEAF C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccs2)nc1)C(N)=O 199000310 DUSTYSBGUUACFO-RDTXWAMCSA-N 422.510 2.141 0 1 HEAF CCOC(=O)c1c[nH]c2ncnc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)c12 218980290 OZIWLGGYXANVPI-UHFFFAOYSA-N 400.460 2.036 0 1 HEAF CC(=O)O[C@H]1C[C@@]23COC(=O)C2=C[C@H](O)[C@H]2c4occc4C(=O)C[C@@](C)([C@@H]1C)[C@@H]23 238775016 FQUMVFNLVHRMPL-BLFCHBHQSA-N 400.427 2.388 0 1 HEAF CO[C@@H]1C[C@H]2[C@@]3(CCC[C@@]2(C)COC3)[C@@H]2[C@H](OC(C)=O)C[C@H]3[C@H](C)C(=O)[C@]21[C@@H]3O 503899905 LVKOHWCPTHGNMX-AFHYQTGCSA-N 406.519 2.362 0 1 HEAF biogenic Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCOCC3)nc3ccc(C)cn3c1=O)O2 587396317 ZCFJKVOBJBSFAK-GOSISDBHSA-N 420.469 2.437 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3ccc(F)cc3Br)N2C(=O)[C@@H]2CCCN12 963221873 OSXSMZLWVXCSFN-OFQRWUPVSA-N 419.254 2.159 0 1 HEAF CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@H](C(C)=O)[C@@]12C 2356555030 GRLPFWILTKZRMK-QXDOANOMSA-N 406.519 2.143 0 1 HEAF COc1cc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@@H]3COC(=O)[C@H]32)OCO4)ccc1O 2356735373 QWXUYXBTNJKCBY-NFBAFIMDSA-N 400.383 2.106 0 1 HEAF CCC[C@H]1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(F)cc2)S(=O)(=O)N1C 40875615 JEBRDCBXSYNSIZ-GJZGRUSLSA-N 418.512 2.385 0 1 HEAF C[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN(C)C 82084029 DAVRIPPYUWDBIM-CQSZACIVSA-N 406.508 2.126 0 1 HEAF CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2NC1=O 96258724 MDMMWSVMDMOFFW-LJQANCHMSA-N 403.460 2.347 0 1 HEAF Cn1cnc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)c1 149015033 WLXBUQCOAHAEJQ-UHFFFAOYSA-N 418.238 2.253 0 1 HEAF O=C(COc1ccccc1C1CCNCC1)NC[C@@H](O)CN1CCc2ccccc2C1 218912927 KGDOUSKDMOUNIT-JOCHJYFZSA-N 423.557 2.068 0 1 HEAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCN5C(=O)OC[C@H]5C4)ncn3)c2c1 225566905 FLHHIZBKRVUKRA-UONOGXRCSA-N 424.461 2.074 0 1 HEAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCOCC2)cc1 2356300255 FRRZHVCEFNDZBO-SBHAEUEKSA-N 400.523 2.053 0 1 HEAF CC[C@H](O)[C@@H]1CCC[C@@H]2[C@H]3C(=CCCN12)OC(=C1OC(=O)C(CO)=C1OC)[C@@H]3C 2356597728 SKRHLHLYXMJBNB-GHVFGFPKSA-N 405.491 2.212 0 1 HEAF COc1cc2ncnc(N3CCN(C(=S)NCc4cccnc4)CC3)c2cc1OC 1488874 ALYIOOXGKSVNRT-UHFFFAOYSA-N 424.530 2.239 0 1 HEAF CCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27095042 VAHBSYHWRRVRNN-ZWKOTPCHSA-N 419.522 2.318 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95864552 RCFRLLHUURJRTE-XJUOHMSHSA-N 405.498 2.436 0 1 HEAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CCCOC4)n3)cc(C)n2)c1 205090315 HWUVOZSWYZLBDM-QGZVFWFLSA-N 422.489 2.409 0 1 HEAF O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCN(c2ccccn2)CC1 299858429 RLOGEROTDNGCAN-HXUWFJFHSA-N 408.502 2.190 0 1 HEAF CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1 473153675 CCTJZICAYKLHNS-WOPDTQHZSA-N 404.305 2.491 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(OC)cc4)C3)n2)c1 1772608642 OYPBOYHSUGEPAB-UHFFFAOYSA-N 406.446 2.251 0 1 HEAF COCCOC(=N)c1cnc(NC(=O)N[C@@H](c2ccccc2)C2(O)CCC2)cc1N 1772654486 LIQPHJDMYTUMBJ-SFHVURJKSA-N 413.478 2.430 0 1 HEAF COC(=O)[C@H]1CCCN1Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O 1911583139 WGCWHZSIAJDMBO-GOSISDBHSA-N 407.401 2.207 0 1 HEAF Cc1noc(C)c1CNC[C@@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1 2356449373 KALWLONBQHGPJV-VQFNDLOPSA-N 415.412 2.376 0 1 HEAF CCCCCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OC)C(=O)OC(C)(C)C)C(C)C 2356834267 KMRMSYHYOVGWCM-QAPCUYQASA-N 414.543 2.487 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3 105106825 JVHNBFFHWQQPLL-CWEBIKQSSA-N 400.475 2.192 0 3 HEAF CCN1CCC[C@H]1CNC(=O)CCC1CCN(C(=O)CSc2ncccn2)CC1 12299643 JQXDCUMPYIWCDR-SFHVURJKSA-N 419.595 2.188 0 1 HEAF CS(=O)(=O)c1nc(S(C)(=O)=O)c2c3c(n(-c4ccccc4)c2n1)CCCC3 26674162 UZVOYWNADCYGFZ-UHFFFAOYSA-N 405.501 2.106 0 1 HEAF CNC(=O)[C@@H](Sc1nnc(-c2c(C)nn(C)c2SC)s1)c1csnn1 40753548 YEUGFRLSTWFJCO-VIFPVBQESA-N 413.579 2.400 0 1 HEAF COC(=O)[C@@H]1[C@@H](/C(=C\C[C@@H](O)C(C)(C)O)COC(C)=O)CC[C@]2(C)[C@@H]3CC[C@]12CO3 40936172 PVGXBCPJSPFGIO-JFMCTKAVSA-N 424.534 2.382 0 1 HEAF OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O 72113419 VESYLBNKBDGTSC-SBUWESJJSA-N 412.404 2.139 0 1 HEAF O=C(NCCCc1nc2nc(N3CCOCC3)ccc2[nH]c1=O)OCc1ccccc1 82231612 RRFJIMNSLPEGKQ-UHFFFAOYSA-N 423.473 2.014 0 1 HEAF Cc1ccc(NC(=O)C(=O)N[C@@H](c2nc(C)c(CO)s2)[C@H]2CCCCN2)cc1F 84707002 IPFRGMSKCHSGJB-NVXWUHKLSA-N 420.510 2.329 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NCCC)O2 95711132 RQDUJLIACPKPIX-QXQJFJFFSA-N 418.538 2.386 0 1 HEAF NC(=O)c1ccc(N2CC[C@H](CNC(=O)c3ccc(F)c(F)c3)C2)c2cncnc12 144918495 GPHJWJNDSJUYFY-GFCCVEGCSA-N 411.412 2.263 0 1 HEAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2O[C@H]2CCCOC2)c2cc[nH]c2c1=O 146723917 ZRRBSTJCEDFLCE-AWEZNQCLSA-N 417.487 2.463 0 1 HEAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 253665636 FCUKEHVAKLVDOY-NEMUNFNQSA-N 423.557 2.435 0 1 HEAF COc1ccc(Cc2nc3cncc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957353 ZMSUFDHHHAVSGO-UHFFFAOYSA-N 422.894 2.232 0 1 HEAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(O)CC5)c(=NC(C)(C)C)[nH]c34)[nH]c21 1857619872 WLKLBBSKBUEHCT-GFCCVEGCSA-N 421.501 2.353 0 1 HEAF CCCNC(=O)N[C@@H]1CCC[C@H](C(=O)NCc2ccc(OC)cc2)CC(=O)N(C)C1 2356638208 VPEAEEXLRBYTGB-ZWKOTPCHSA-N 418.538 2.038 0 1 HEAF CN1[C@H]2CCN(Cc3ccccc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccccc1 2356870810 XUVDTQIFEHWRIE-GPXNEJASSA-N 420.557 2.156 0 1 HEAF C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1 4859004 VPEXBQDMDLLQHD-BEFAXECRSA-N 423.560 2.417 0 3 HEAF O=C1N[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1 4260804 UPADPZIYMLFHPP-CVEARBPZSA-N 423.853 2.367 0 1 HEAF biogenic O=C1C[C@@H](NC(=O)C(F)(F)F)c2c(Br)sc(N3CCNCC3)c21 5940335 BPIWZNACZGORGD-ZCFIWIBFSA-N 412.231 2.226 0 1 HEAF CN(C)C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 13651570 LWNJCRBOLZSQHL-LBPRGKRZSA-N 407.417 2.080 0 1 HEAF Cc1noc2ncnc(N3CCC[C@H](C(=O)N4CCN(c5ccccc5)CC4)C3)c12 20945201 GPEFQWBMZBVYCF-KRWDZBQOSA-N 406.490 2.491 0 1 HEAF CN(C(=O)CCCOc1ccc2c(c1)CN1C(=NC(=O)[C@@H]1CO)N2)C1CCCCC1 26851909 JQNRKOGJYNZONP-IBGZPJMESA-N 414.506 2.121 0 1 HEAF CC(=O)N1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1 34820428 LQFBBQGGUZWVSL-UHFFFAOYSA-N 423.448 2.073 0 1 HEAF Cc1c(N2CC[C@@H]([C@H](N)c3ccccc3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 45496381 KGXTXEIQKMPDFR-DNVCBOLYSA-N 423.492 2.186 0 1 HEAF COCCCNCc1cc(S(N)(=O)=O)cnc1Sc1ccc(F)c(F)c1 49112323 WRDOEWKDTJCVRO-UHFFFAOYSA-N 403.476 2.285 0 1 HEAF Cc1c(Cn2c(C)nn3c(=O)nc(N4CCOCC4)cc23)cccc1C(F)(F)F 84596085 JOMBLYKPBRRQBY-UHFFFAOYSA-N 407.396 2.412 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)c3cnccn3)C23CN(C(=O)C2CC2)C3)cc1 95869216 NRVGRFVFUMEPDQ-XUDYVMCWSA-N 418.497 2.101 0 1 HEAF CC(C)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ncc[nH]3)n2)CC1 204763804 RILDAPHKKXEDHK-UHFFFAOYSA-N 419.493 2.478 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C#N)c(N3CCC[C@H](N)C3)n2)n1 216480818 OSJCCDKQCYGFSD-KRWDZBQOSA-N 411.473 2.380 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4F)C(=O)[C@H]3[C@@H]3CCCN32)cc1 253723779 VNTJEIFFQJSQLH-HAGHYFMRSA-N 406.461 2.430 0 1 HEAF CN(C)S(=O)(=O)c1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1 587009023 RXLHQUZWWJQGJQ-UHFFFAOYSA-N 421.280 2.285 0 1 HEAF COc1ccc(N2N=C(C(=O)O)[C@]3(CC(=O)c4cc(C)cc(N)c4O3)CC2=O)cc1 587394690 YXLPOINUQHKGMP-NRFANRHFSA-N 409.398 2.167 0 1 HEAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582970 SEBIJXLZNKSMCM-PGRDOPGGSA-N 422.393 2.115 0 1 HEAF CC1=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)CC[C@@H](O)C(=O)CC1 2356441560 WXSOPQHIBDVTDR-NRNQLWOGSA-N 417.546 2.338 0 1 HEAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CNC4CCN(C)CC4)O3)no2)cc1 2356510455 ZKOSZOKGYSBARL-FUDKSRODSA-N 415.534 2.485 0 1 HEAF Cc1ccc(NC(=O)C[S@](=O)CC(=O)NC[C@H]2OCCc3ccccc32)c(C)c1 4399867 COPWHUPZHIUNIW-OLILMLBXSA-N 414.527 2.421 0 3 HEAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)C1 6941700 KZNPIIFTROGJEU-NSHGMRRFSA-N 407.580 2.280 0 3 HEAF O=C(c1cc([C@H]2CCCCN2S(=O)(=O)Cc2ccccc2)on1)N1CCOCC1 61905209 OWQHUDGHFVFROT-GOSISDBHSA-N 419.503 2.204 0 3 HEAF COc1cc([C@]23OC[C@H](Cc4cc5c(cc42)OCO5)[C@@H]3CO)cc(OC)c1OC 1862596 QJUAJRMLIMHQCQ-ODIUBACGSA-N 400.427 2.496 0 1 HEAF O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCN1CCOCC1 13473145 OHCOCSVHZNUISW-UHFFFAOYSA-N 401.413 2.092 0 1 HEAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N(C)[C@H](C)C(=O)NCCCc1ccccc1 13735482 RLTVABFSHCDJNN-XMSQKQJNSA-N 411.546 2.475 0 1 HEAF COc1ccc([C@H]2CC(=O)c3c(O)cc(OCCCS(=O)(=O)O)cc3O2)cc1O 27425926 URXPAJGIBLAGRG-QGZVFWFLSA-N 424.427 2.470 0 1 HEAF COc1c(N2CC[C@](CN)(CF)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 27560760 AGRJUZPPATWGHI-HXUWFJFHSA-N 407.417 2.307 0 1 HEAF CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1 40423793 CQMWNSQCEMHNIW-UHFFFAOYSA-N 406.494 2.051 0 1 HEAF CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)O 82084113 ISAOFUQMXHAPCK-ZDUSSCGKSA-N 413.908 2.473 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NCCC)O2 95711143 RQDUJLIACPKPIX-ZBUQYMCUSA-N 418.538 2.386 0 1 HEAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1cccnc1 95893977 VNGFZZCDIUWCLD-ABSDTBQOSA-N 419.403 2.279 0 1 HEAF O=C(c1ccc(C(=O)N2CC(N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1 96284353 JAIDOADOAGVPHM-UHFFFAOYSA-N 410.562 2.307 0 1 HEAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(CO)c3)cc2N1 116254270 GQBDSNNFWUMJQQ-HSZRJFAPSA-N 402.406 2.364 0 1 HEAF CCOC(=O)[C@H](CCc1cccc(C(=N)N)c1)Cn1cnc2cc(C(=N)N)ccc21 140521592 VOHUAWPHONBNQL-QGZVFWFLSA-N 406.490 2.417 0 1 HEAF COC(=O)c1ccc(CNc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1 169312493 OFBOOOMUWBLEBF-UHFFFAOYSA-N 423.477 2.487 0 1 HEAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)cc2N1 587124159 LXAFINWJTGORNL-CPCISQLKSA-N 400.386 2.381 0 1 HEAF C[C@@H](CO)c1cnc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)c(O)c1 1857542556 IYUGNCTVLGPNOP-ZETCQYMHSA-N 422.688 2.495 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2ccc3c(c2)OCO3)CC[C@]1(C)O 2356437207 KZGVOZQUXDLPRO-ZLNRFVROSA-N 412.486 2.245 0 1 HEAF O=C(O)C[C@@]1(O)C2=c3[nH]c4cc(Br)ccc4c3=CCN2c2ccccc21 2356820362 FKDYUWVQBVCYLS-FQEVSTJZSA-N 411.255 2.015 0 1 HEAF Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C 5010490 RAZWYQLRZMOPKS-UHFFFAOYSA-N 401.488 2.495 0 3 HEAF COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(C)cc3)cc2c1 13570826 XOBFXGPAMMZYIQ-UHFFFAOYSA-N 402.472 2.028 0 3 HEAF O=C(O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3COc4ccccc4O3)[C@H]2C1 3779446 CYPQCCPQZVJCLD-QHTWATTCSA-N 416.470 2.178 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@@]12O 14681077 ABFOJGYAILKEJB-XJMQMAFPSA-N 418.486 2.172 0 1 HEAF endogenous,in-man COc1ccc(N[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 28366362 HHOBUHWAEWBZRG-MRXNPFEDSA-N 423.517 2.470 0 1 HEAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1O 28958486 VEEQZLAFVGHXJV-UHFFFAOYSA-N 418.397 2.181 0 1 HEAF NC1(C(=O)NCc2ccc(Cl)cc2F)CCN(c2ncnc3[nH]ccc23)CC1 45367117 PEMLYVADBMMTQF-UHFFFAOYSA-N 402.861 2.365 0 1 HEAF O=P(O)(O)C(Nc1nc(-c2ccccc2)nc2sccc12)P(=O)(O)O 95605320 OVNNLIKSDUSVRR-UHFFFAOYSA-N 401.277 2.409 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)O)O[C@@H]1CO2 95889532 HSFDRZMOUIJELO-YSVLISHTSA-N 405.451 2.073 0 1 HEAF Cn1ccnc1-c1ccccc1OCC(=O)NC[C@H](O)CN1CCc2ccccc2C1 218919781 LRUSRUIYLHEVPD-FQEVSTJZSA-N 420.513 2.001 0 1 HEAF COCCOCCO[C@H]1C=C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@@H]1O5 1772592439 HMKPGTFNJXGKMA-GRMINGHASA-N 401.503 2.188 0 1 HEAF CNC(=N)N1C=CC[C@@]2(C1)[C@H]1CC[C@@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356385347 YAXLMSDSGKIFEE-GIINYHILSA-N 413.518 2.422 0 1 HEAF CC1(C)O[C@@]2([C@H]3C[C@@H](CC4=CN[C@H](N)C=C4)C[C@@H](CO)C3)CC[C@H]1[C@@](N)(CCO)C2 2356835177 KPGVUHFICMPKET-CTXXSDHQSA-N 419.610 2.157 0 1 HEAF O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCc2ccccc2C1 4076076 AHKMRVDZKDJEKZ-UHFFFAOYSA-N 407.518 2.115 0 3 HEAF NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 13587002 KUXYCYLURMIFID-IFMALSPDSA-N 419.529 2.357 0 1 HEAF CCO[C@@]1(c2ccc3c(c2)OCO3)OC[C@@H]2[C@@H](c3ccc4c(c3)OCO4)OC[C@@]21O 14855353 SMUUQZPJBCXLQR-FJGOKHBRSA-N 414.410 2.482 0 1 HEAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)ncn3C)nc1 34949965 WMABSWLCXFDRFV-UHFFFAOYSA-N 404.473 2.232 0 1 HEAF CC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1 71331566 YONXKMKVPCFCPH-KZNAEPCWSA-N 412.538 2.318 0 1 HEAF CCOC(=O)CN1CCN(c2ncc(C)c(NCCc3cccc(F)c3)n2)CC1 82203881 REQFMBMJUIUVPG-UHFFFAOYSA-N 401.486 2.264 0 1 HEAF CC(C)[C@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206888 TZRZHIZZBSBYKF-OAHLLOKOSA-N 412.421 2.493 0 1 HEAF C[C@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95575233 MHSFVICTYLVXTC-KXBFYZLASA-N 416.905 2.329 0 1 HEAF CCCNC(=O)N1CC2(C1)CN(C(=O)CC)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95865486 NDRSSEVBQKIFDZ-QGZVFWFLSA-N 414.506 2.135 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CCc1ccccc1 95881499 IMLNKYQDLHUNSC-NLGILTRBSA-N 421.541 2.176 0 1 HEAF CO[C@H]1CC[C@@H](N2CC(=O)Nc3ncc(-c4ccc(-c5nnc[nH]5)nc4C)nc32)CC1 113191353 AHTXWEHJMLNLGH-HDJSIYSDSA-N 420.477 2.348 0 1 HEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@@H](SCCO)[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169358743 UHFHSHZVBZPCAR-OGAZZNICSA-N 415.555 2.418 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3C[C@@H](N)C[C@@H](F)C3)n2)n1 224850555 LNMWCDOUCVMIEV-CVEARBPZSA-N 404.453 2.456 0 1 HEAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c[nH]c(=N)[nH]c-2n1 586939164 YJPNJAFTVAPBBR-GFCCVEGCSA-N 406.537 2.107 0 1 HEAF O=C(O)c1nn(Cc2nc3ccnc(Cl)c3[nH]2)cc1I 587184521 FGFJQMOWZCDLJW-UHFFFAOYSA-N 403.567 2.159 0 1 HEAF CCN(CC)c1ccc(-c2nn(-c3nnc(S)n3N)c(=O)c3ccccc23)c(O)c1 587668641 CDEJZEOSAJIAKV-UHFFFAOYSA-N 423.502 2.199 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(CC(=O)O)C=C2[N+](=O)[O-])N1 587754612 ZHVNNZJBUTYAPU-FVMDXXJSSA-N 412.215 2.350 0 1 HEAF COc1cc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc(OC)c1OCC(=O)O 963016852 COESXIQVNRATAE-LRTDBIEQSA-N 412.442 2.310 0 1 HEAF Cc1ccccc1N1CCN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2C)CC1 1857612112 HGEJRVJSNBMAAC-UHFFFAOYSA-N 418.501 2.436 0 1 HEAF CCn1ncc2c1CC[C@@H](N=c1nc3c(-c4ccc(N(C)C)nc4)cccn3[nH]1)C2 1857752629 JTZXPIQSOSMKQQ-QGZVFWFLSA-N 402.506 2.465 0 1 HEAF CCCCCC=C[C@H](O)[C@@H](O)C=Cc1c(C[C@H](O)C(C)(C)O)ccc(O)c1CO 2356536589 YGAOKHUBSRHQKB-FKBYEOEOSA-N 408.535 2.430 0 1 HEAF CC1=C[C@H](C[C@](C)(O)[C@H](O)COc2c3ccoc3cc3oc(=O)ccc23)OC1=O 2356711614 IMLUWQFZCJUIHW-ZXNZOMRRSA-N 400.383 2.292 0 1 HEAF CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1 4161176 DKCQNHMQRKOFTP-UHFFFAOYSA-N 416.501 2.413 0 3 HEAF aggregator NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 27722173 KUXYCYLURMIFID-RBBKRZOGSA-N 419.529 2.357 0 1 HEAF CC(=O)OCCOCn1nc(C(N)=O)nc1SCc1cccc(C(F)(F)F)c1 49035233 OXXANTDQPXKHGC-UHFFFAOYSA-N 418.397 2.225 0 1 HEAF CC1(C)S[C@@H](C(=O)O)[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)S1 66074590 XGKCODOSAXHQIK-BFHYXJOUSA-N 408.501 2.318 0 1 HEAF Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1 71317269 JBDVDZJOAKYYCL-AWEZNQCLSA-N 420.521 2.460 0 1 HEAF CN1CCN(Cc2nc3c(oc4ccc(I)cc43)c(=O)[nH]2)CC1 84669267 NCUSDXPQLMTWTR-UHFFFAOYSA-N 424.242 2.021 0 1 HEAF CN(C[C@H]1CCOC1)C(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221409697 FTLGOUHOPZZWES-OAHLLOKOSA-N 409.490 2.012 0 1 HEAF O=C(O)c1nn(Cc2nc3cc(Cl)ncc3[nH]2)cc1I 587185839 OMWHAXQFWJHAJJ-UHFFFAOYSA-N 403.567 2.159 0 1 HEAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587763801 MQNAFHVLCARSAD-MLCYQJTMSA-N 424.270 2.497 0 1 HEAF COc1cc(C(=O)NC[C@H](c2ccccc2)N2CCNCC2)ccc1-c1cn[nH]c1 1772609714 CCPHFSAWCFNTBO-OAQYLSRUSA-N 405.502 2.462 0 1 HEAF COCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)[C@H](C)O)ncc12 1772651432 NFBIPKUSMCWXRV-APPDUMDISA-N 403.414 2.366 0 1 HEAF Cc1cccc(-n2cc(-c3cccc(NS(=O)(=O)c4cnc(O)nc4O)c3)nn2)c1 1857568821 LMNWQZTYJKJUAL-UHFFFAOYSA-N 424.442 2.245 0 1 HEAF CCCCC[C@@H]1Cc2c(C)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(C)c(O)c2CO1 2356722823 QTGDWRXXCISJSC-ODFJMZDVSA-N 410.507 2.237 0 1 HEAF C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCOc1ccccc1 199214628 MLQLMDNPYRHXTB-QFIPXVFZSA-N 421.457 2.350 0 3 HEAF CNC(=O)[C@H](C)NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1 28471274 ZCPISMBSLGHKME-SBUREZEXSA-N 409.486 2.261 0 1 HEAF CN1C(=O)NC(=O)C[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12 28528073 UWEUYZOZQMIHHL-CQSZACIVSA-N 423.404 2.017 0 1 HEAF CCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C 29330037 CTARJIQUQSWZRW-DSLXNQLJSA-N 405.491 2.102 0 1 HEAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2 35010644 BRMSOXYSFKRUQL-VKUCFUFASA-N 422.374 2.199 0 1 HEAF NS(=O)(=O)c1ccc(CNC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 40951835 SJJNOUQXGIYQIJ-UHFFFAOYSA-N 418.327 2.445 0 1 HEAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c21 66058868 BXFVCKWLQHOSTC-XJKSGUPXSA-N 401.511 2.142 0 1 HEAF COc1cccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)CC4CC4)[C@@H](CO)O3)nn2)c1 95906598 IODMXJXWPYYVEB-FBBABVLZSA-N 414.506 2.169 0 1 HEAF Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ccccc3)cc2)on1 95921111 NRELVQVYPBFBDC-IRLDBZIGSA-N 419.481 2.471 0 1 HEAF in-vitro O=C(c1ccc(C(=O)N2CCC(N3CCC3)CC2)cc1)N1CCC(N2CCC2)CC1 96284338 UAZNMBLSWRXTOZ-UHFFFAOYSA-N 410.562 2.307 0 1 HEAF CC[C@@H](CO)CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21 103280962 BKGMLDWYYDGFPT-CYBMUJFWSA-N 415.494 2.434 0 1 HEAF Cn1cnc(S(=O)(=O)NCc2cc3c(cc2F)C[C@H](N)[C@H]3Cc2ccccc2)c1 114203614 NIAITVRJYVCPKT-ICSRJNTNSA-N 414.506 2.247 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@@H]1C[C@H]3O 118924500 IMMADCCLTPCOKH-GCHHHJBESA-N 424.578 2.420 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NCCC(=O)O)cc1)O2 587409675 NNYGBSDNNYSBTP-HXUWFJFHSA-N 418.471 2.211 0 1 HEAF COc1cccc(Nc2c(C(N)=O)cnc3c(C(C)C)c(S(C)(=O)=O)nn23)c1 653791873 GYKIIBHKVXZXBY-UHFFFAOYSA-N 403.464 2.107 0 1 HEAF COc1cc([C@@H]2OC[C@H]([C@@H](O)c3ccc4c(c3)OCO4)[C@@H]2CO)cc(OC)c1OC 15271263 AYCWAZBZIGHZRC-PBFVBANWSA-N 418.442 2.471 0 1 HEAF biogenic O=C(O)C[C@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccccc1 26467691 WIQNHDTZROVWEI-PMACEKPBSA-N 415.534 2.337 0 1 HEAF COC(=O)COc1ccc(OCCNC[C@H](O)COc2ccc(Cl)cc2)cc1 29468634 IZROMESWDCEEFM-INIZCTEOSA-N 409.866 2.300 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 85690451 MFMQQUHMQCGZKX-QEEZBNDESA-N 420.458 2.196 0 1 HEAF N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(Nc5ncccn5)nc4)n3n2)CC1 299849301 DOTFFDBIMMHZOL-SHTZXODSSA-N 402.466 2.402 0 1 HEAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cnnc(O)c2[nH]1 586938687 XNTRGGOTXFIQIH-LBPRGKRZSA-N 407.521 2.448 0 1 HEAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3nc(Br)c[nH]c-3n2)s1 587023770 IFXSDMJQUGHXFF-UHFFFAOYSA-N 412.273 2.856 0 1 HEAF O=C(Cc1cc(O)nc(O)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655888 GYUOFMYZBZHPIR-UHFFFAOYSA-N 410.336 2.426 0 1 HEAF COC(=O)[C@]1(CC(=O)c2cccnc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962762504 JGAWNJUOMKORRQ-HNAYVOBHSA-N 406.360 2.369 0 1 HEAF CCC(CC)O[C@@H]1C=C(C(=O)NCCc2cccc(F)c2)C[C@H](N)[C@H]1NC(C)=O 1857630062 IBSWLQCAMPOWQZ-PWRODBHTSA-N 405.514 2.220 0 1 HEAF COCCc1nccc(C[C@@H]2[C@H](NCc3cccc(Cl)c3)C[C@H](O)[C@H]2CO)n1 2356289269 SFQWZMLGGXAQEC-HAGHYFMRSA-N 405.926 2.009 0 1 HEAF O=C(O)CCC(=O)O[C@@H]1CCCCCCCCC[C@@H](CO)OC(=O)C=C[C@@H]1O 2356776293 VWUDIRRHACQVQE-YESZJQIVSA-N 400.468 2.109 0 1 HEAF COc1ccccc1N1CCN(C(=O)Cn2[nH]cc3c4ccccc4nc-3c2=O)CC1 103815918 ZGSBIIGCSYEYDM-UHFFFAOYSA-N 417.469 2.187 0 3 HEAF CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CCOCC2)o1 13984311 KUEWQHUYBLOJQI-UHFFFAOYSA-N 424.509 2.230 0 1 HEAF CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1OC(C)=O 38792130 JSZILQVIPPROJI-GBESFXJTSA-N 404.507 2.423 0 1 HEAF in-vitro O=S(=O)(C1=C(Cl)N[C@H]2SC=CN12)c1cn([C@@H]2CCNC2)c2ncccc12 55646900 JLAWXYIPKGMPKY-QLJPJBMISA-N 409.924 2.117 0 1 HEAF O=C(C1CCOCC1)N1[C@@H](CO)[C@H](c2ccccc2)C12CN(CCC(F)(F)F)C2 95794789 QOZYLLDTMZLOLU-ROUUACIJSA-N 412.452 2.407 0 1 HEAF Cc1c(Nc2ccc(Br)cc2F)c2c(=O)n(CCO)cnc2n(C)c1=O 96167554 MFJNYZVALCVKHT-UHFFFAOYSA-N 423.242 2.041 0 1 HEAF Cc1c(C(=O)CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)[n+](=O)c2ccccc2n1O 138311071 QGPDGRXZPMHWCI-UHFFFAOYSA-O 424.477 2.184 0 1 HEAF CN1C(=O)[C@@]2(N=C1N)c1cc(Br)ccc1CC21CCC(N(C)C)CC1 141395762 UBPMBZHRZCYIRT-FPCQFERPSA-N 405.340 2.478 0 1 HEAF CCNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1CC 169701823 WLDPGYXCPVQHCF-UHFFFAOYSA-N 421.465 2.106 0 1 HEAF Cc1ncc([C@@H](CNC(=O)[C@@H]2COc3ncsc32)N2CCC(F)(F)CC2)cn1 223956144 MWNYPZLZUURAMT-ZIAGYGMSSA-N 409.462 2.306 0 1 HEAF NC(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12 299851045 DTYYUVKDXPAJTQ-UHFFFAOYSA-N 410.865 2.300 0 1 HEAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586972600 IVCIRNLNRSPJIS-KRWDZBQOSA-N 404.517 2.321 0 1 HEAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NCc2cccc3c2OCO3)CN(C)C(=O)C1 2356314476 NZXQNKCTJRLPHP-FUHWJXTLSA-N 403.523 2.391 0 1 HEAF COc1cc2c(c(OC)c1OC)C1=C([C@H](NC(C)=O)CC2)[C@@H]2C(=O)[C@H](OC)C[C@@H]12 2356519974 UTWFIKRIUUJAFL-HNSFDTNUSA-N 401.459 2.151 0 1 HEAF O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2C[C@@H]2C[C@@H](O)CN2)c1 64573806 KGGDACGUSPXIPF-PZJWPPBQSA-N 416.481 2.489 0 1 HEAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OC)c(OC)c3)c3c(N)ncnc32)C1 95572325 MHMHSPDODBTVFZ-CQSZACIVSA-N 408.462 2.442 0 1 HEAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Br)c(OC)n1 95577602 KPZORBBLNOOGPP-UHFFFAOYSA-N 423.267 2.472 0 1 HEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95900932 RVCZJXOSFIZTQF-MDRHQERFSA-N 414.502 2.336 0 1 HEAF O=C(Nc1cccnc1Cl)Nc1ccc(Cl)c(S(=O)(=O)C2CNC2)c1O 115478776 OXIHKHMWVLOODK-UHFFFAOYSA-N 417.274 2.484 0 1 HEAF CCC(CC)(NC(=O)c1ccc(C2CC2)c(S(=O)(=O)CC(C)C)n1)C(=O)NC 206696846 GQPWKIHZZXUZNU-UHFFFAOYSA-N 409.552 2.423 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@H](C)O 253776931 CNEADBPJIPHAPD-RVUZSNNMSA-N 403.475 2.060 0 1 HEAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CCN2CCc3ccccc32)CC1 261149403 ONWVQLLVRFYZGD-UAPYVXQJSA-N 407.580 2.442 0 1 HEAF CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]21 299804523 XNBIJYRQZOUYPD-UKAVVXHISA-N 421.545 2.132 0 1 HEAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1 587229710 BWMQVXPMCFEJBQ-MSOLQXFVSA-N 400.523 2.432 0 1 HEAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587764113 NZLFPEJVYYQVCX-MLCYQJTMSA-N 424.270 2.232 0 1 HEAF CCOC(=O)COc1cc2c(cc1[C@H]1N[C@H](C(=O)O)Cc3cccc(F)c31)OCO2 962916302 CSRSOSPJKUGAPF-VBKZILBWSA-N 417.389 2.185 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C3=CCN(C)C(=O)C3)cc1[C@]21NC(=N)N(C)C1=O 1772645191 DYDOSSPEYDQFFE-FXLJNVFASA-N 422.529 2.255 0 1 HEAF Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857603150 BZOGQYXHPLSVEE-UHFFFAOYSA-N 404.474 2.127 0 1 HEAF CN1C(=O)CC[C@@H](N2Cc3cc(CNC(=O)Nc4ccc(F)cc4)ccc3C2=O)C1=O 1857641579 GGDWOJJZTPCYCF-GOSISDBHSA-N 424.432 2.251 0 1 HEAF C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)C1 15962842 KZNPIIFTROGJEU-CMKODMSKSA-N 407.580 2.280 0 1 HEAF OC[C@H]1C[C@@H](n2cnc3c(SCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O 49112528 GIFSLNILJHCRTO-CUBALJKWSA-N 406.895 2.047 0 1 HEAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCO)c(C)c1 82191187 JZMZVCNYRNNRJP-HNNXBMFYSA-N 409.490 2.383 0 1 HEAF C[C@@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c(=O)n21 82212250 BSCUGUFUKSDVOG-CYBMUJFWSA-N 424.432 2.494 0 1 HEAF CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@H]1C 95832958 XZXNUYDCQDAXAA-GPMSIDNRSA-N 420.554 2.023 0 1 HEAF COc1ccccc1CNC(=O)c1ccc(C/N=c2/c(N3CCCC3)c(O)c2=O)cc1 101958746 ZPTIAGVPBBGHJD-QQTULTPQSA-N 419.481 2.268 0 1 HEAF NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(Br)cc1 147924991 WVDCPCYQNCWPIN-UHFFFAOYSA-N 419.322 2.081 0 1 HEAF CNC(=O)[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C 150244937 LKBWFHPTFOIXSW-OAHLLOKOSA-N 410.465 2.216 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3c(F)c(F)ccc3[nH]2)n1 587186117 RNUATRFNOKGSME-UHFFFAOYSA-N 404.114 2.394 0 1 HEAF Nc1ccc2oc(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cc2c1 587252881 REZHBXRCSZHEEN-UHFFFAOYSA-N 405.458 2.308 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2ccn(C)n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587765372 SZJQXXKKMPDVPP-MGNBDDOMSA-N 424.270 2.497 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnn2S(=O)(=O)N(C)C)N1 587843400 ZJZFBCHBKHMKMF-RFAUZJTJSA-N 417.304 2.063 0 1 HEAF O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O 587944686 HXFZEYQZIUWLLK-RYUDHWBXSA-N 400.290 2.164 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC3)n2)cc1OC(F)F 653667554 JGYWXOQRAOYMIO-STQMWFEESA-N 404.421 2.300 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4OC)C3)n2)c1 1772616850 FEWSQGAFQHORKB-UHFFFAOYSA-N 406.446 2.251 0 1 HEAF O=C(NC1CCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 206065690 KWRJYHLMHJUYFW-SOLBZPMBSA-N 422.323 2.072 0 3 HEAF CC(C)C[C@@H](OC[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O 28016576 QHXUYFFSSPAUKC-QZTJIDSGSA-N 406.479 2.420 0 1 HEAF COc1ccc(-n2c(-c3ccccc3)cs/c2=N\C(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 40901221 CTNAHCYMAULOFB-FLFQWRMESA-N 420.450 2.332 0 1 HEAF CS(=O)(=O)c1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)c1 84710388 ZKEJIXVSIPFVQF-KRWDZBQOSA-N 420.579 2.114 0 1 HEAF COc1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12 95595127 VFYFOUSHZVYSON-CQSZACIVSA-N 406.442 2.127 0 1 HEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CC2)O1)NCc1ccc(Cl)cc1 95884831 MFSXOEWYKGTMPK-IVAOSVALSA-N 422.953 2.366 0 1 HEAF O=C(CC1CC1)N1[C@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@@H]21 95894169 KEYMFMURPXAOEL-TUNNFDKTSA-N 412.511 2.351 0 1 HEAF C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 101760767 JIRQRODZGVGFKO-TVKQPGBESA-N 405.564 2.177 0 1 HEAF C/C=C1\CN2[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1OC(C)=O 101954875 UBTOXVLVFCOIGT-IRHXZTHRSA-N 408.498 2.270 0 1 HEAF CCCc1c(O)ccc2c1O[C@](C[C@H](N)C(=O)O)(c1cccc(O)c1N)CC2=O 587469726 JXKDNVSQEZVLFL-QKKBWIMNSA-N 400.431 2.295 0 1 HEAF COC(=O)[C@@]12COC[C@@H](C[C@]3(C1)N[C@@H](C)Cc1cc(Br)c(F)cc13)N2 587800058 ZUJPGTYYJQVZJB-VBRXSGCYSA-N 413.287 2.012 0 1 HEAF COc1cc(C(=O)NC[C@@H](c2ccccc2)N2CCNCC2)ccc1-c1cn[nH]c1 1772609713 CCPHFSAWCFNTBO-NRFANRHFSA-N 405.502 2.462 0 1 HEAF NCc1cc(OCc2cccc(C(=O)N3CCC[C@@](O)(C(F)(F)F)C3)c2)ncn1 1857543984 LXSNSGKNQSUAGS-SFHVURJKSA-N 410.396 2.044 0 1 HEAF CCCCn1c(=O)c(C(=O)NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(O)c2nn(C)cc21 1911586652 CXGFXVRXQHUAPP-CFYSCFQDSA-N 414.506 2.054 0 1 HEAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)OC)[C@@]12C 2356506271 HISOTZBJBWJNJY-REIYTJMXSA-N 409.523 2.234 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2ccccc2OC(F)(F)F)C1 61927210 XXCLNYUUIKQQQF-INIZCTEOSA-N 420.409 2.046 0 3 HEAF COc1c(N2CC[C@@](CN)(CF)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 3808837 AGRJUZPPATWGHI-FQEVSTJZSA-N 407.417 2.307 0 1 HEAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N[C@H](C)C(=O)N(C)CCCc1ccccc1 13735494 AGTAFIZXYWUQJQ-XMSQKQJNSA-N 411.546 2.475 0 1 HEAF COc1ccccc1OC[C@H]1SCCN1C(=O)CC(=O)NCc1ccccn1 27558803 ICJLWVVLMXCGOX-HXUWFJFHSA-N 401.488 2.077 0 1 HEAF CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@H]21 28771002 XNBIJYRQZOUYPD-KOUHRCEDSA-N 421.545 2.132 0 1 HEAF O=C(C[C@H]1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35274902 YCVKPMKXQJEDIS-QGZVFWFLSA-N 420.473 2.456 0 1 HEAF C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1CC1CCNCC1 71316744 OUWCCCOAIGTNNK-NSHDSACASA-N 419.425 2.137 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(CCCN2CCN(C)CC2)c1 199943592 GYFNGHKNMKIHRK-UHFFFAOYSA-N 405.568 2.018 0 1 HEAF COC(=O)Cc1c(C)nc2nc(NCc3ccc(Br)cc3)nn2c1O 253496713 HTOCTSILFANLES-UHFFFAOYSA-N 406.240 2.228 0 1 HEAF CCOC(=O)[C@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963508656 KRFLVEVQTRICLU-KSFYIVLOSA-N 415.442 2.123 0 1 HEAF CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)N(C(C)C)CC[C@H]3C2)cc1 15673034 SBAJAENYSFBVIY-IRXDYDNUSA-N 407.536 2.303 0 1 HEAF biogenic COC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)C1CCCCC1 25410718 FHRJBYKWXIZRGI-IBGZPJMESA-N 401.507 2.159 0 1 HEAF biogenic COc1ccc([C@@H]2[C@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cn1 26171926 QGSUTLRXOMXTSU-MJGOQNOKSA-N 402.403 2.136 0 1 HEAF CC(C)(C)OC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O 34874249 CZSWHORSWAHBIA-CVEARBPZSA-N 411.499 2.073 0 1 HEAF CN(C)c1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCc1ccccc1 40411395 NEDFOCCPJOSUJT-UHFFFAOYSA-N 413.374 2.198 0 1 HEAF Cn1cc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2 64539194 WORZBDRLQFYAFJ-UHFFFAOYSA-N 404.474 2.260 0 1 HEAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 82198573 ZHDZEEIJVYTPGV-OGDHFOTPSA-N 402.535 2.459 0 1 HEAF CCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO 95677950 BSYBIQMXMHXRRQ-LNLFQRSKSA-N 405.474 2.092 0 1 HEAF NC(=O)c1ccc(N2CC[C@H](CNC(=O)c3cc(F)ccc3F)C2)c2cncnc12 143770387 JHBCCRWTWRWFJI-GFCCVEGCSA-N 411.412 2.263 0 1 HEAF CCC[C@@H](O)[C@@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169326747 BJDOEQCQNLBDBQ-RNLJGDDXSA-N 403.475 2.060 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/CO 169335478 INGCLLMQGYHZLU-ZBWDGEGHSA-N 413.470 2.004 0 1 HEAF COc1c(F)cccc1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205049549 APWSAWRZKWXPED-AUWJEWJLSA-N 423.408 2.375 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 238765048 IXWWTVSMMIIIFZ-HMOBUCLISA-N 400.475 2.406 0 1 HEAF CCOc1cc(-n2c(O)cc([C@H](CC(=O)O)C(=O)O)c2O)c(Cl)cc1C(=O)O 587940097 FVUNZBBHZMRBIT-QMMMGPOBSA-N 413.766 2.282 0 1 HEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@@H]1c1ccccc1F 1772654366 WKWNUKFPOCPKKS-LJQANCHMSA-N 417.506 2.435 0 1 HEAF NCCOc1cc(C(F)(F)F)c2ccc3nc(C(=O)N=c4cc[nH]cc4)cn3c2n1 1857607670 AXWJKGGJQQYHLX-UHFFFAOYSA-N 416.363 2.308 0 1 HEAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2O)o1 1857610683 AIZDMNXVBHPQFL-OAHLLOKOSA-N 417.462 2.500 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)C1CCCCC1 61908370 WFILDHYDZFPLSE-SFHVURJKSA-N 400.447 2.341 0 3 HEAF COc1ccc(OC)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CC2CCCC2)c1 61925854 HQRXAEZEWOCKSR-HXUWFJFHSA-N 424.519 2.080 0 3 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@H]3OC(=O)[C@H]2[C@@H]3CO)OCO4)cc(OC)c1OC 104163660 IXIUIXFHMVRZSY-LGWHJFRWSA-N 414.410 2.409 0 3 HEAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCN1CCOCC1 766955 YEPPLPQDZCPMBV-RBBKRZOGSA-N 409.486 2.235 0 1 HEAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)N1CCCCC1 13681472 PLIXCWFJAQYYCJ-ZCNNSNEGSA-N 419.547 2.088 0 1 HEAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O 95689808 GETIABPODKAIIC-AUSJPIAWSA-N 419.522 2.388 0 1 HEAF COc1cc(OC)nc([C@@H](O)c2cccc(SC)c2NS(=O)(=O)C(F)F)n1 103182415 BQRUYFIGVJKUSU-ZDUSSCGKSA-N 421.447 2.262 0 1 HEAF O=C(N[C@H]1CCC[C@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 164757525 RKRWQXHCILAOQU-RCCFBDPRSA-N 410.453 2.248 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccnc4Br)C[C@@H]3C2)n1 167019317 BMAOXYHBUDXNQG-ZIAGYGMSSA-N 402.296 2.459 0 1 HEAF O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 167112673 DPYSLIVYMLJDEA-OAHLLOKOSA-N 413.499 2.399 0 1 HEAF CCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1 473155203 QEWMOLWEIFQBSO-ILXRZTDVSA-N 424.295 2.300 0 1 HEAF COc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(Cl)n1 587083798 MNVHLNGUBMTNNT-UHFFFAOYSA-N 408.867 2.308 0 1 HEAF O=S(=O)(O)c1ccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c1 587127078 LNNRSKKMTXTXJB-UHFFFAOYSA-N 407.351 2.165 0 1 HEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CCN1CCOCC1)c1cn(C)nc1C 963632089 FKDBZXPIIUNSBW-WAIKUNEKSA-N 414.550 2.246 0 1 HEAF CCOC(=O)c1csc(NC(=O)c2csc(NC(=O)c3csc(N)n3)n2)n1 1772579379 PLFVNODOZVFHDD-UHFFFAOYSA-N 424.489 2.320 0 1 HEAF COC(=O)Nc1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)[nH]c1=N 1857583157 PHAFFYKXJIQSFM-UHFFFAOYSA-N 414.426 2.310 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2cccc(F)c2)C[C@H]1O 2356288739 JULXYSUPIXXGLL-FNAHDJPLSA-N 408.477 2.368 0 1 HEAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cncnc2)Oc2ccccc2N1Cc1cccnc1 2356299283 DRSALGKMMGPYSJ-PKOBYXMFSA-N 401.426 2.081 0 1 HEAF C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(CO)CC[C@H](O)C[C@@H]1C[C@H]3O 2356662464 RFSKRKUKTCLIAV-QVAJRVPESA-N 424.578 2.421 0 1 HEAF COC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H](N(C)CCc2ccccn2)C1 12304330 DNLQODQOKBYYOY-MRXNPFEDSA-N 423.560 2.257 0 3 HEAF CCn1cc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 17889456 OUANRCJZQKQHEN-GASCZTMLSA-N 419.547 2.390 0 3 HEAF COc1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc1S(=O)(=O)N1CCOCC1 5578810 WCYWEQDPJHWOPT-XHSDSOJGSA-N 408.520 2.481 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 11592878 LRJOMUJRLNCICJ-MIOLOHRCSA-N 402.487 2.128 0 1 HEAF NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c(Cl)c1 13561065 WWGYGGVLOPELMJ-UHFFFAOYSA-N 418.777 2.345 0 1 HEAF CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(CC)CC1 20155247 FUBAAYNCCLCFHJ-UHFFFAOYSA-N 413.518 2.499 0 1 HEAF O=C(NCCCN1CCCC1)c1ccc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2c1 28642087 OMQSHQHDHYIVEP-UHFFFAOYSA-N 424.476 2.093 0 1 HEAF O=C(O)CCN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1 28754696 POAXPYRRYLKVJQ-UHFFFAOYSA-N 414.550 2.477 0 1 HEAF COCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)cc3)[C@@H](CO)O2)nn1 95905451 HIHWXLFRYPXEJL-FGTMMUONSA-N 423.901 2.198 0 1 HEAF C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@@](N)=O)cc2)ncc1Br 474609694 SPRSVKHLNRKLHA-LVPZIMMTSA-N 401.286 2.112 0 1 HEAF Cn1cc(I)c(C(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587651829 FNBDPRXFHHQFKN-UHFFFAOYSA-N 414.590 2.077 0 1 HEAF COc1cccc(CCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587932024 UHEZMPOOTFBUSW-UHFFFAOYSA-N 401.488 2.378 0 1 HEAF CN1C(=O)C[C@@H]2CN[C@@H]([C@H]3OC(C)(C)O[C@@H]3[C@H]3COC(C)(C)O3)c3cccc1c32 963031380 UBKBBRUANKIEAI-OOKZLTFPSA-N 402.491 2.453 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]34NC(=N)SC[C@@H]3CCO4)c2)cn1 1772644932 LSQJEWFBHOUVNO-XTZNXHDOSA-N 403.439 2.337 0 1 HEAF Cc1ccc([C@H](Nc2c(NC3=CC=CN(C)[C@@H]3O)c(=O)c2=O)[C@H]2CCCS2)o1 1772645022 WOBYQWNRYZGWRU-QEEYODRMSA-N 401.488 2.306 0 1 HEAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccc(C)cc3)ccc21 4971625 RBKPFIWTYVYUMC-UHFFFAOYSA-N 414.527 2.427 0 3 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)c(OC)cc3nc2-1 13209130 IYAQFMAQDYIFSH-QFIPXVFZSA-N 408.410 2.097 0 1 HEAF COC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H](NCc4ccc(-c5ccccc5)cc4)CO[C@H]32)nn1 25434914 FBRSOLZQLQWAAU-CBPXPLCBSA-N 420.469 2.229 0 1 HEAF biogenic CC(C)(C)SC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 71340528 HZSCESFYCFULOF-MLGOLLRUSA-N 417.497 2.223 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CC1)O2 95702166 SIJPZQDRGHZOCT-MVNMBVHTSA-N 401.507 2.203 0 1 HEAF COc1ccc(N)cc1[C@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1 113089404 ROWPDGZVABSXBJ-LJQANCHMSA-N 411.437 2.150 0 1 HEAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(CO)c3)cc2N1 116254267 GQBDSNNFWUMJQQ-QHCPKHFHSA-N 402.406 2.364 0 1 HEAF CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)C2CCS(=O)(=O)CC2)no1 143502177 XCVBLGSQXZPEGV-AWEZNQCLSA-N 411.524 2.117 0 1 HEAF NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2cccc(Cl)c2)CC1 169310357 JMZHZPZZWCREMV-IBGZPJMESA-N 406.958 2.499 0 1 HEAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12 586892185 UBVIONVXIHFSAJ-ZFWWWQNUSA-N 413.327 2.360 0 1 HEAF NC(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587599081 ZFPNASPGMXZPEZ-WMZHIEFXSA-N 416.389 2.081 0 1 HEAF COC(=O)[C@H](CCC(=O)N1CCOCC1)NC(=O)/C=C/c1ccc2ccccc2c1 1857569817 UCYMYAHXARBFQK-OSICKASQSA-N 410.470 2.150 0 1 HEAF CCOC(=O)[C@@H](Cc1ccc(O)cc1)Nc1nc(=O)c2c(=O)oc(Cl)cc2o1 1862904 CVXPNZDLTOVMQP-LLVKDONJSA-N 406.778 2.087 0 1 HEAF CCC(=O)[C@H](NC(=O)[C@@H]1CCCNN1C(=O)[C@@H](CCC(C)C)CC(=O)O)C(C)C 13369178 BNWSLKRZYHMFNA-TXPKVOOTSA-N 411.543 2.129 0 1 HEAF biogenic CCOC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1CCC[C@H]1C(N)=O 20462805 MJJWJPISZGZGJO-UFYCRDLUSA-N 415.534 2.058 0 1 HEAF biogenic O=C1Nc2ccc(-c3cccs3)cc2C(=O)N2CCN(C(=O)C3CCNCC3)C[C@@H]12 25207812 SIWKJSVLNHZLOP-SFHVURJKSA-N 424.526 2.020 0 1 HEAF biogenic O=C(C(=O)N1CCCC[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)C1CCCCC1 26949461 QZYBFLXUPZCUHM-VQTJNVASSA-N 400.519 2.237 0 1 HEAF [O-][n+]1nc2c(I)cnn2c2cc(NCc3ccncc3)ccc21 95605542 RYUAFYLZLWGCAI-UHFFFAOYSA-N 418.198 2.128 0 1 HEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95900934 RVCZJXOSFIZTQF-UPSSIMKTSA-N 414.502 2.336 0 1 HEAF COc1cc(O)c2c(=O)c(OS(=O)(=O)O)c(-c3ccc(O)c(OC)c3)oc2c1 101269056 PQRWDTSPYVEMMM-UHFFFAOYSA-N 410.356 2.070 0 1 HEAF biogenic,in-vitro CCCOc1nc(N2CCOCC2)ccc1C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 101549988 LRCQUGPOBAMTNE-KUSGPHIASA-N 415.534 2.376 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@@H](Cc1cccs1)NC(=O)[C@@H](N)CC(=O)O 253632827 CJXZYZLVXBXXSU-ORYXKJSJSA-N 422.547 2.335 0 1 HEAF NC(=O)c1cnn2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cnc12 587584473 AJUBTXDXXWLVDJ-QFBILLFUSA-N 402.366 2.237 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587821469 IHFLUTQQJMJIOF-YYSFKGJASA-N 422.250 2.252 0 1 HEAF Cc1ccc(CNC(=O)c2csc(CCNCCc3nc4ccccc4[nH]3)n2)nn1 1857616794 KWFGGUPXPMSLPG-UHFFFAOYSA-N 421.530 2.423 0 1 HEAF CN(C)c1ccc(CN2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1 1857752134 BETPJISGCUFOPB-HFSMHLIXSA-N 410.518 2.335 0 1 HEAF CC1=C[C@H](C[C@](C)(O)[C@@H](O)COc2c3ccoc3cc3oc(=O)ccc23)OC1=O 2356711611 IMLUWQFZCJUIHW-CNBXIYLPSA-N 400.383 2.292 0 1 HEAF COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3snnc3C)C2)CC1 61969832 FGPYFISZUWXRBV-INIZCTEOSA-N 401.536 2.282 0 3 HEAF C[C@H](C(=O)N1CCOc2ccc(CN(C)CCc3ccccn3)cc2C1)n1cncn1 14971103 HGKFPFYZQQZNDT-GOSISDBHSA-N 420.517 2.330 0 1 HEAF O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccccc1 26467669 WIQNHDTZROVWEI-WOJBJXKFSA-N 415.534 2.337 0 1 HEAF C[C@H]1O[C@H](CNO)C(=S)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@@H]1C 28713815 WRTVMPQUJJYFOB-PBFPGSCMSA-N 423.516 2.347 0 1 HEAF investigational O=C1N[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(F)cc1 36364316 UPADPZIYMLFHPP-JKSUJKDBSA-N 423.853 2.367 0 1 HEAF biogenic Cc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCOCC1 44681400 SKDQINSETGJWIL-VNGVDIOXSA-N 408.564 2.116 0 1 HEAF biogenic Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccccc3[N+](=O)[O-])C2=O)cn1 115730855 AIQFUPYNYPZKCS-UHFFFAOYSA-N 410.390 2.413 0 1 HEAF Cc1ccccc1CNc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205042162 VWQNWSHRZUOFLU-PXNMLYILSA-N 403.446 2.404 0 1 HEAF Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ncsc2n1 205811429 CNXDOLJRDFSDIB-UHFFFAOYSA-N 404.883 2.050 0 1 HEAF CN1CC[C@@H](c2ccccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)C1 218919496 MGYQJWDGTMGQPB-YADHBBJMSA-N 423.557 2.020 0 1 HEAF C[C@@H](OC(=O)N=c1c[n+](C2CC(C)(C)N(O)C(C)(C)C2)[nH]o1)OC(=O)C(C)(C)C 653798045 BPXAMSWYXKQYCI-GFCCVEGCSA-O 413.495 2.451 0 1 HEAF COC(=O)c1ccc([C@@]2(C3CNC3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963231596 NJHPLIBBPLFWLL-QPPBQGQZSA-N 417.465 2.083 0 1 HEAF CCCC[C@@H](O)CCCCCC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356295138 FXXMVGILXWLPFO-MSOLQXFVSA-N 406.551 2.389 0 1 HEAF Cc1ccc(C(=O)O[C@@]23OC[C@]4(C)[C@@]2(C)C(=O)C[C@@]2([C@@H]3O)[C@H](C)CC[C@]24O)cc1 2356405561 XFZSLLIRVPGWPD-KXABNFLDSA-N 400.471 2.386 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@@H](O)C[C@H](CO)C(=O)C[C@H]1OC2=O 2356714729 IIDOCTWLIASAJW-NFWWGBSYSA-N 410.507 2.436 0 1 HEAF CC1=C[C@@H]2[C@@H]3[C@H](C(=O)[C@H]4CC[C@@]3(C)O4)[C@H](O)C(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@@H]1C 2356734601 AUNPAALTSVXOPF-XCGTZFEQSA-N 415.530 2.042 0 1 HEAF CNCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]2C1 2356814153 BYFOIVLYBLCNJL-WIYYLYMNSA-N 418.497 2.118 0 1 HEAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1F 198622198 YWGSBZRRRIWCRG-UHFFFAOYSA-N 414.456 2.123 0 3 HEAF CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2 12028918 PEMUVAVGJOFDCB-QHCPKHFHSA-N 407.518 2.431 0 1 HEAF Nc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2nc(-c3ccco3)nn12 13581755 RJBNWXOQBZXPPA-UHFFFAOYSA-N 410.869 2.337 0 1 HEAF O=C(C1CCOCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CCC(F)(F)F 95796753 ISOIFFQRPJWVTA-MSOLQXFVSA-N 412.452 2.407 0 1 HEAF O=C(O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@H]3COc4ccccc4O3)[C@@H]2C1 169314457 CYPQCCPQZVJCLD-GAHQYOPQSA-N 416.470 2.178 0 1 HEAF O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCNC[C@H]1c1ccccc1 216381729 UBUYMKZIBKBLBF-NRFANRHFSA-N 422.533 2.192 0 1 HEAF Cc1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@@H]1CC2 1772585978 AOXUNLYNBLQGDO-WPKBUWHJSA-N 407.440 2.300 0 1 HEAF Cc1ccc2c3c1C[C@H](C)C3=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@@H]21 2356306491 CXGDQGDDDJIUNV-ASYXZXFOSA-N 416.558 2.300 0 1 HEAF CC(=O)O[C@@H]1C(=O)[C@@H]2[C@]3(C)C(=O)[C@H](O)C[C@H](C)[C@@H]3C[C@]3(C)OC(=O)C[C@H]([C@H]1C)[C@]23C 2356478439 DZLOCFUAYHTQEF-XXJABCHFSA-N 420.502 2.077 0 1 HEAF C[C@H](CCC=CC(=O)Nc1ccc(C(=O)O)cc1)O[C@@H]1OC(C)(C)[C@@H](O)C[C@H]1O 2356849848 PMMZPLVVNHQZFK-PJKMLTEKSA-N 407.463 2.312 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4546606 PIYKBADKSQEHHA-MSOLQXFVSA-N 415.490 2.158 0 1 HEAF Cc1cn(C/C=C\COCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O 13558100 GJZADGXEHMSDSC-SREVYHEPSA-N 404.400 2.393 0 1 HEAF COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)cccc3F)cc2N)cc1 45283309 BZQZBWXTHFSAGP-UHFFFAOYSA-N 409.370 2.208 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3CCCCNC3=O)C2)co1 82069364 MJPLJEQOZVIMIP-FUHWJXTLSA-N 424.501 2.287 0 1 HEAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95894228 NUVHVVVOAFHWJI-LZLYRXPVSA-N 405.376 2.350 0 1 HEAF CN1[C@H]2CC[C@H]1CC(NC(=O)c1c(O)c3cccnc3n(-c3ccccc3)c1=O)C2 100759229 PKZJCCXPAPHAET-IRXDYDNUSA-N 404.470 2.446 0 1 HEAF CC(C)Nc1nc(-c2cccc(S(=O)(=O)N(C)C)c2)cc2ncn(C)c(=O)c12 115624223 SUUHCXNHXXVPME-UHFFFAOYSA-N 401.492 2.066 0 1 HEAF CC(C)(O)Cn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1 205243352 QEOHCRBBBDTECB-UHFFFAOYSA-N 418.505 2.064 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@](C)(O)C2)CC1 261150069 ORSXKIQZUVKVDC-JXXFODFXSA-N 421.567 2.130 0 1 HEAF O=C(O)C[C@H](O)Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586892643 USSGMNMIORZCAE-GFCCVEGCSA-N 409.851 2.395 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)CC1 586956787 IRDKDKJPWLONBS-UHFFFAOYSA-N 402.451 2.222 0 1 HEAF Nc1nnc(N2CCC(Nc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 653702263 ICUKTLQDGOAZJW-UHFFFAOYSA-N 416.536 2.234 0 1 HEAF CN1C(=O)COc2ccc([C@@]3(C)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cc21 963222552 KXMUCVDGLRPTTD-FDDCHVKYSA-N 403.438 2.452 0 1 HEAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@@H](OCc3nc4cccnc4[nH]3)C2)cc1 2356302346 SKTGDJGRWWRZJW-RDJZCZTQSA-N 404.467 2.101 0 1 HEAF COc1ccc(-c2ccnc(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4NCc3ccco3)n2)cc1 2356831117 JMHCPBMPNDIFQQ-NCYKPQTJSA-N 408.458 2.482 0 1 HEAF CCN1CCN(C(=O)Cn2ncc3c(C)n(Cc4ccccc4)c(C)c3c2=O)CC1 20417066 XDFDXRRSOUEWFI-UHFFFAOYSA-N 407.518 2.027 0 1 HEAF CC(C)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 43010760 FDTLYCFADICLAZ-OLZOCXBDSA-N 403.420 2.219 0 1 HEAF Cc1nn(-c2ccc(C(N)=O)c(N[C@@H](C)S(C)(=O)=O)c2)c2c1C(=O)CC(C)(C)C2 43122959 UCDDYZJDRLSFOT-GFCCVEGCSA-N 418.519 2.237 0 1 HEAF O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@H](c1ccccc1)CN2)C1CC1 82209991 KBLAXJMNNAILDQ-SFHVURJKSA-N 402.454 2.422 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)n1 116821917 RQCIXSIWGGVIAE-HOTGVXAUSA-N 407.453 2.022 0 1 HEAF CC[C@@H](c1nc2[nH]c(=N)[nH]c(Cl)c-2n1)n1cc(I)c(C)n1 587186481 YCBSWRUDVLLMSI-ZETCQYMHSA-N 417.642 2.479 0 1 HEAF CC(C)(C)OC(=O)N1CCN(CC(=O)n2ncc3ccc(Cl)cc3c2=O)CC1 587654982 QYPOKIKOTJUPHO-UHFFFAOYSA-N 406.870 2.243 0 1 HEAF Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC[C@H](N)CF)c4)cnn3c2)cn1 1857619513 RXJPMOIOKXRORS-HNNXBMFYSA-N 413.482 2.275 0 1 HEAF C[C@]1(O)CCN(S(C)(=O)=O)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356289536 WYSVYAQBKUUBGY-GGPKGHCWSA-N 406.479 2.082 0 1 HEAF CC(=O)O[C@@H]1[C@H](C)CC[C@@]2(O)[C@@]13OC(=O)C[C@@]2(C)C[C@@]1(O)CC(C(C)C)=C(C)[C@@]13O 2356529764 RCVIUKOHDRNMAB-PFKKAXRJSA-N 422.518 2.013 0 1 HEAF COc1ccc2nc(C[C@H]3CN(S(=O)(=O)C(C)C)CC[C@@H]3CC(=O)O)[nH]c2c1 2356600810 ZTVCKMVUOGFJIX-KGLIPLIRSA-N 409.508 2.265 0 1 HEAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@H]1O 2356661913 UYABGBLEKDBAOL-PPXQSMPUSA-N 414.612 2.422 0 1 HEAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccc(Cl)cc2)n1 2356747967 JTJSLBIBIMTWLE-NMLBUPMWSA-N 405.926 2.009 0 1 HEAF COc1cccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)c1 14958037 GNQICQDUDXNZCE-UHFFFAOYSA-N 415.515 2.328 0 1 HEAF CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(O)c3C2=O)ccc1OC 40901453 LUQMYTNHBHIOME-AWEZNQCLSA-N 419.455 2.181 0 1 HEAF COc1cc(OC)nc([C@H](O)c2ccccc2NS(=O)(=O)c2ccccc2)n1 103181110 OVFCLHQZYWNOGT-GOSISDBHSA-N 401.444 2.376 0 1 HEAF NS(=O)(=O)c1ccc(CCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 586929051 AERLHLJKTJSIMJ-UHFFFAOYSA-N 424.276 2.456 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cnc(Cl)[nH]c-2n1 586946171 OBQROHMMUYASRU-LLVKDONJSA-N 407.883 2.391 0 1 HEAF CC1=C([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)CN2NC=NC2=N1 962666127 MGEPIGILNVTZNE-FCHUYYIVSA-N 404.474 2.041 0 1 HEAF CN1C(=O)C[C@H]2CNC3(CC4(CN(S(=O)(=O)c5ccccc5)C4)C3)c3cccc1c32 963021393 GTYQZCCGLAEHQR-INIZCTEOSA-N 423.538 2.420 0 1 HEAF N=c1nc(Nc2ccc(OCCN3CCCC3)cc2)[nH]n1-c1ncnc2c1CCC2 1772620682 WAESMQNHFQFPCW-UHFFFAOYSA-N 406.494 2.177 0 1 HEAF FC1(F)CC(N=c2nc(-c3cncc(Cl)n3)[nH]c(=NC3CC(F)(F)C3)[nH]2)C1 1857649529 YLBDZIMKQYQWBZ-UHFFFAOYSA-N 403.771 2.245 0 1 HEAF C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cncc3[nH]ccc23)n1 1857769014 RIAAGYPMCVIWMN-ZDUSSCGKSA-N 413.503 2.279 0 1 HEAF CC[C@@H]1[C@@H]2CN(C(=CC(=O)O)[C@@H]3C[C@H](C)C(=O)O3)CCC[C@@H]2O[C@]12C=C(C)C(=O)O2 2356421665 QBSQMYMHHWHZDC-UESXVMNWSA-N 419.474 2.243 0 1 HEAF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@H]12 2356855852 RTVIMWXTSBJYHP-JSRQGNBESA-N 409.939 2.392 0 1 HEAF O=C(NCc1ccc(Cl)cc1)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccnc4)C(=O)[C@@H]13)O2 3036405 IWHAHSURAGHBBL-JYLXEMOASA-N 409.873 2.333 0 1 HEAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cnccn2)C1 4546150 CPLWUKDJYFTQKP-HKUYNNGSSA-N 412.490 2.201 0 1 HEAF COc1ccc([C@H]2[C@@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cn1 26171921 QGSUTLRXOMXTSU-PKOBYXMFSA-N 402.403 2.136 0 1 HEAF O=C(NCCc1ccccc1)c1cn(CCN2CCOCC2)c2ccccc2c1=O 28864392 FCJDEYRWOWNUBO-UHFFFAOYSA-N 405.498 2.306 0 1 HEAF CN1CCC[C@H](C(=O)N(C)Cc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1 45390536 MYEWDYUTQCYOKJ-SFHVURJKSA-N 405.502 2.425 0 1 HEAF O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccco1 82205996 IEAKPBWVPBLUIK-HUUCEWRRSA-N 407.430 2.208 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4cccnc4-c4ccn[nH]4)C[C@@H]3C2)nc(C)c1C 116828277 GZCZWBDVPLUTNE-IAGOWNOFSA-N 403.490 2.395 0 1 HEAF Cc1nn(C)c(C)c1C(=O)N1CCC2(CC1)C[C@H]2CNC(=O)N1Cc2ccncc2C1 225043114 VMAOFORAZIKCQG-IBGZPJMESA-N 422.533 2.400 0 1 HEAF C[C@@H](c1ccc(Cl)cc1)n1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)nn1 1857752684 RELAADZNNODLCP-JTQLQIEISA-N 401.810 2.123 0 1 HEAF CC[C@H](C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC 36386532 MFFKFBUCAFIZNB-OYJAXJLBSA-N 420.531 2.393 0 3 HEAF Nc1nc(O)c2c(n1)NC[C@@H](COC(=O)c1ccc(C3(C(F)(F)F)N=N3)cc1)N2 13474440 VNBYLSUZKIXGNK-VIFPVBQESA-N 409.328 2.008 0 1 HEAF CC(C)[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1 13797342 GEHDRTPNVZSFGI-QGZVFWFLSA-N 415.475 2.059 0 1 HEAF CC(=O)OCC1=C2C(=C[C@@]3(C)OC(=CC3=O)[C@@H](C)C[C@H]2OC(=O)C=C(C)C)OC1=O 15158956 YTEYHONRQJVJGB-ONJZCGHCSA-N 416.426 2.447 0 1 HEAF biogenic COC(=O)c1cc([C@@H](O)CN2CCN(c3ccccc3OC)CC2)ccc1OC 26989146 UVISADKXDPWACV-IBGZPJMESA-N 400.475 2.346 0 1 HEAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1N 28958488 OLOGWIGFLMAALE-UHFFFAOYSA-N 417.413 2.058 0 1 HEAF CC(C)(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O 29127803 SMHWZVUXZOMKAT-ROUUACIJSA-N 416.474 2.339 0 1 HEAF Cn1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)c2ncccc21 43021266 LWWTWEZGXBESIH-UHFFFAOYSA-N 400.438 2.478 0 1 HEAF O=C(N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(Cc2ccncc2)CC1 58650445 FXVMTVXKBPDIKE-UHFFFAOYSA-N 420.517 2.299 0 1 HEAF CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21 66077088 CRFHZXHUGPCWJA-UHFFFAOYSA-N 410.459 2.226 0 1 HEAF CN(CC(=O)NCc1ccccc1N)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085620 DOABIIMGUSIPKJ-UHFFFAOYSA-N 408.414 2.041 0 1 HEAF CCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 95879627 ZZCPWTRVVMAPHT-SCEWBXHSSA-N 407.514 2.090 0 1 HEAF Cn1cnc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccccc3F)cc2)c1 100108766 GMNZGGJWOJJWDN-KXTWHKPSSA-N 412.490 2.355 0 1 HEAF N#Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 142848373 OWTHGQCDFGFAMX-CHHVJCJISA-N 400.402 2.099 0 1 HEAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 169697017 RSOWGGVCBJACCG-KDURUIRLSA-N 416.566 2.240 0 1 HEAF COCn1cc([C@@H]2[C@@H](CO)OC(=O)C[C@]23C(=O)Nc2cc(O)ccc23)c2ccccc21 205281605 RXGJEXKUYIMHQP-KJXAQDMKSA-N 422.437 2.232 0 1 HEAF CC[C@@H](O)C[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 253783152 WXCVDEUJZBRYIT-ZYSXNTAGSA-N 403.475 2.060 0 1 HEAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1 586937192 PSXHMWSYDRMACQ-HNNXBMFYSA-N 404.517 2.435 0 1 HEAF COc1ccc(Cc2nc3ccc(F)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956679 FYGQKRKGOJTXES-UHFFFAOYSA-N 405.451 2.322 0 1 HEAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)CC(=O)O)cc1F)[C@@H](C2)C3=O 587428244 YGVQIQHVRBLQGS-VBKZILBWSA-N 420.414 2.355 0 1 HEAF COC(=O)[C@@H]1C(=O)C[C@]2(C[C@@H]1C)N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962698343 GYJDBKNIAGMOPQ-ANYURUPQSA-N 417.355 2.427 0 1 HEAF COC(=O)[C@H]1C[C@]2(CCN1C(=O)c1ccccc1)NCCc1c2c(C(C)C)nn1C 962922024 QAJFZJUMRALTNL-JPYJTQIMSA-N 410.518 2.362 0 1 HEAF COc1cc2nc(N3CCN(C(=O)/C=C/C4CC4)CC3)nc(N)c2c(Cl)c1OC 1772599452 BYVGZKBOLIAZFI-AATRIKPKSA-N 417.897 2.497 0 1 HEAF CCC(CC)[C@@H](C(=O)NCc1ccccc1)N1CCN(CCN2CCOCC2)CC1 169302956 ADQRUYMHSDSVNI-QHCPKHFHSA-N 416.610 2.057 0 3 HEAF COC(=O)CC[C@]12C3=CCC[C@@H]3CCC(=O)[C@]1(CO)CC[C@@H]1[C@@H](C)CN(C=O)[C@H]12 13431786 JTASKWMDKKUCBF-SUEGPTSRSA-N 403.519 2.491 0 1 HEAF biogenic CC[C@@H](NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 13779854 RSEPVNVGKQWNDW-QGZVFWFLSA-N 416.522 2.219 0 1 HEAF CCCCNC(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 69061679 HLCYECPAKIWQJN-INIZCTEOSA-N 409.450 2.216 0 1 HEAF Cc1ccc(C(=O)Nc2cccc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)c2)cc1 73199230 MTOSPMZJYFQOPQ-UHFFFAOYSA-N 403.442 2.198 0 1 HEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 82072737 MQRWVQAMRCUMRB-SJLPKXTDSA-N 410.474 2.040 0 1 HEAF CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(Cc1cc(F)ccc1F)C2 95796650 LAHXHGTTXREXQF-IFMALSPDSA-N 415.484 2.068 0 1 HEAF CC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(CO)cs1 114377665 PUGPBUYYQXYNDU-AWEZNQCLSA-N 413.521 2.296 0 1 HEAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(N)=O)cc3c2)ncn1 144417267 MULCYQJPFIANDC-UHFFFAOYSA-N 407.478 2.190 0 1 HEAF Nc1ncnc2c1ncn2C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 169316747 PRSXSYZAZRMDON-KRWDZBQOSA-N 416.441 2.321 0 1 HEAF CCn1ccc(Nc2ncc3c(nnn3-c3ccc(C(C)(C)OCCO)cc3)n2)n1 169341696 XNAMZBCMLZQBIC-UHFFFAOYSA-N 408.466 2.415 0 1 HEAF in-vitro C=CC(=O)N1CCN(c2ncnc(NCC)c2C(=O)c2ccc(OCC)cc2)CC1 653829400 TYOBOEFAWGKLAL-UHFFFAOYSA-N 409.490 2.373 0 1 HEAF CCOC(=O)C1CCN(C(C)(C)[C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)CC1 963521828 CJWGAVSMNKGIPY-QFBILLFUSA-N 404.507 2.394 0 1 HEAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@@H]3CC[C@@]2(O)C(=O)CO)C1 2356483887 BKVRCCPOLGHPGO-GNSFYURLSA-N 406.519 2.432 0 1 HEAF CC(=O)NCc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)c1 73139340 TZIUJGTZCWECSI-LJQANCHMSA-N 404.488 2.377 0 1 HEAF O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3F)CC2)nn1 95595368 JTBDXEGRUZRAST-UHFFFAOYSA-N 415.444 2.247 0 1 HEAF C[C@](O)(CN1CCCNS1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 148387580 LDSUSSIIYRUWEK-IBGZPJMESA-N 409.458 2.364 0 1 HEAF CC(=O)O[C@@H]1CC[C@@]2(O)[C@](C)(CC[C@](C)(O)[C@]23C[C@H](c2ccoc2)OC3=O)[C@@]1(C)O 238752167 HGPQPFZWIPAIND-AVRKARDMSA-N 422.474 2.013 0 1 HEAF Nc1c(F)c(F)cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1F 587137077 RPLWHKVJAZUMKG-UHFFFAOYSA-N 412.393 2.250 0 1 HEAF CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC 1857574625 FYXUGQDHTWRPDY-UHFFFAOYSA-N 421.461 2.337 0 1 HEAF C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1 4859005 VPEXBQDMDLLQHD-KXBFYZLASA-N 423.560 2.417 0 3 HEAF O=C(NC1CCCCC1)[C@H]1c2ccccc2OCC(=O)N1CCCN1CCOCC1 199207508 RHJDEGPWKDNBGW-JOCHJYFZSA-N 415.534 2.120 0 3 HEAF Cc1ccc2c(=O)c(C(=O)c3ccccc3)cn(CC(=O)NC[C@@H]3CCCO3)c2n1 20579548 JKTMWUFWZVMVNN-KRWDZBQOSA-N 405.454 2.231 0 1 HEAF CCOC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1 27527157 YFZNYSQHTAWYHR-UHFFFAOYSA-N 421.450 2.223 0 1 HEAF CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2F)CCN1 95584187 SDEAUNNPTULCST-MGPUTAFESA-N 402.449 2.483 0 1 HEAF CC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 101585003 GQBVRCDDSNTLFU-QAHNERDXSA-N 416.522 2.134 0 1 HEAF O=C(c1nn(-c2ccccc2)c2c1NS(=O)(=O)c1ccccc1-2)N1CCOCC1 112940306 SWZIZXVSXIFHPD-UHFFFAOYSA-N 410.455 2.126 0 1 HEAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)n3)C(C)(C)C2=O)cn1 116675698 IJOCPZAUYVIBJO-UHFFFAOYSA-N 410.434 2.384 0 1 HEAF COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1 146943859 LYCXJNWBDVXQFQ-KRWDZBQOSA-N 413.861 2.452 0 1 HEAF OC[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)c2nc(CCCc3ccc(C4CCCCC4)cc3)cn21 169697552 KACLQPKKHWDLNL-DXBBTUNJSA-N 400.519 2.408 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2C[C@@H](F)[C@H](F)C2)CC1 261162372 RCKHTJNDTULILG-RRCSTGOVSA-N 413.494 2.275 0 1 HEAF CC1=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)CCC(=O)[C@H](O)CC1 2356334721 MDNVJNHIHGAMFS-DGKOOMRQSA-N 417.546 2.338 0 1 HEAF COc1cc(C[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@@]2(O)COC(C)=O)ccc1O 2356526709 IDKRNQCXAQBQOS-NPFVIJTESA-N 418.442 2.339 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)Cc1cc(F)ccc1F 61907381 XDEYSPSRAQPKQH-LJQANCHMSA-N 408.426 2.003 0 3 HEAF Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2N)c(S)cc1Cl 1655882 QGJCPIPVSPYYRE-UHFFFAOYSA-N 402.910 2.223 0 1 HEAF Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](CN)Cc4ccc(Cl)cc4)CC3)c12 64538995 AZNVXQYYCANOTA-INIZCTEOSA-N 412.925 2.386 0 1 HEAF CCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC)O[C@H]2[C@@]1(C)F 66262250 LGBPJAMDWRTOID-VCVOJJDZSA-N 416.350 2.026 0 1 HEAF Cn1c(=O)c2c(nc(CCSc3cccc(Br)c3)n2C)n(C)c1=O 84731989 NUJQKJQDPDFISA-UHFFFAOYSA-N 409.309 2.068 0 1 HEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2 95667041 CNRVBXYBTSVRFK-QEEYODRMSA-N 419.522 2.388 0 1 HEAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(NCCO)nc1C1CCCC1 101585219 RISVWPNEPKGDDF-PKWMMGOOSA-N 400.523 2.208 0 1 HEAF Cn1cnc(S(=O)(=O)NCCOc2cccc([C@@H](CN)Cc3ccccc3)c2)c1 114263780 VWYDDIGQGBFYCZ-LJQANCHMSA-N 414.531 2.062 0 1 HEAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC4CCCCC4)C[C@H]3N2C1=O 169307833 MHDMVZCYMNLADX-DARKYYSBSA-N 404.599 2.135 0 1 HEAF C/C=C/C=C/C=C\[C@H](O)C[C@@H](OP(=O)(O)O)[C@](C)(O)/C=C/[C@H]1CC=CC(=O)O1 169362822 MQLGXVOINDPKQT-ZNLMNKHJSA-N 414.391 2.083 0 1 HEAF OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)c2nc(CCCc3ccc(C4CCCCC4)cc3)cn21 169697551 KACLQPKKHWDLNL-GXRSIYKFSA-N 400.519 2.408 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 195379071 MJPYLTDWDGPCEF-IONDEXAJSA-N 413.905 2.186 0 1 HEAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cccnc3[nH]2)C(C)C)cc1 586934804 AYZIEFAWSQUCBS-QGZVFWFLSA-N 401.492 2.270 0 1 HEAF CCOC(=O)c1cnn(C)c1C(=O)c1c(CO)oc2cc(Br)cnc12 587275999 INQSJPRLSSHTMH-UHFFFAOYSA-N 408.208 2.224 0 1 HEAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438825 RJABFYVOORUGNU-WIEQDCTASA-N 403.431 2.223 0 1 HEAF Cc1c(F)ccc2c1[C@@](C(=O)N1CCN(C=O)CC1)(c1c[nH]c3ccccc13)NCC2 962090138 GTQQDEISKRUKAV-XMMPIXPASA-N 420.488 2.305 0 1 HEAF CCOC(=O)[C@@H]1CCN[C@H](NCCOC)[C@]12NCCc1c(Cl)cc(Cl)cc12 963127038 YTLFZXLQPCEMGV-KYNGSXCRSA-N 416.349 2.069 0 1 HEAF CCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccccc2OC)c(=O)n3C)cc1 1857575842 MQOBSERGANIOJG-UHFFFAOYSA-N 419.441 2.292 0 1 HEAF CCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)[C@H](O)[C@H]3[C@@](C)(C(=O)OC)[C@@H](O)CC[C@]23C)[C@H]1C 2356540431 XNWMGVQQWDGSEE-OQIXIDISSA-N 422.518 2.038 0 1 HEAF COC(=O)c1ccc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)nc1 55090085 UJCFPRRAUJRDPK-HXUWFJFHSA-N 408.502 2.295 0 3 HEAF O=C(O)COC1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 13440572 AXUWUSOLQCOXEX-UHFFFAOYSA-N 402.495 2.060 0 1 HEAF OC[C@H]1C[C@@H](n2cnc3c(SCc4c(F)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O 49112566 XJDXMSWJTNTVMC-BBDZHYCFSA-N 424.885 2.186 0 1 HEAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NC[C@@H]3CCCO3)c2cc1OC 82119818 UJQXWDLYIPBCRA-GJZGRUSLSA-N 402.495 2.447 0 1 HEAF O=C(O)c1ccccc1C(=O)Nc1cc2c(=O)n(O)c(O)nc2cc1C(F)(F)F 84759464 MDBNLZYXBWQNPS-UHFFFAOYSA-N 409.276 2.309 0 1 HEAF C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](OCC(=O)NCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O 87528119 JEGKAYVSLKDROK-WCGJJXIBSA-N 403.475 2.325 0 1 HEAF in-vitro CCCc1ccc(-c2nc(-c3cccc4c3CCN4CC(N)(CO)CO)no2)cc1 114099336 PWALCOHUJOMFSR-UHFFFAOYSA-N 408.502 2.401 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(C)cccc4-n4nccn4)C[C@@H]3C2)n1 116825102 LZBCUAJVFRLZRO-QZTJIDSGSA-N 403.490 2.191 0 1 HEAF C/C=C1/CN2[C@H]3C[C@@H]1[C@@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@@H]1OC(C)=O 164870627 UBTOXVLVFCOIGT-CKGYGLLTSA-N 408.498 2.270 0 1 HEAF O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCS(=O)(=O)CC3)nc2c1 205484774 WONLTSFFJIRUTH-UHFFFAOYSA-N 401.419 2.369 0 1 HEAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 586945549 IDXWXTXGDKUHOQ-UHFFFAOYSA-N 404.492 2.013 0 1 HEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587236184 UGUVYFNJQWYUAX-QWHCGFSZSA-N 400.460 2.222 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C(F)(F)F)nn1S(=O)(=O)N(C)C)O2 587381951 JBAFIAZBEJOKNP-ZDUSSCGKSA-N 418.397 2.154 0 1 HEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCCN1S(C)(=O)=O 587869191 DSDOOQWVCNJZPE-GFCCVEGCSA-N 418.397 2.037 0 1 HEAF CCOC(=O)c1cccc(OS(=O)(=O)NC(=O)Nc2nc(C)cc(Cl)n2)c1 1857617991 BVKDUCCZTDTLMD-UHFFFAOYSA-N 414.827 2.060 0 1 HEAF COC(=O)C1=C(C)N(CC2CC2)C(NCCN2CCOCC2)=N[C@H]1c1ccccc1 15937386 FOJJMKBQIJRBHH-NRFANRHFSA-N 412.534 2.178 0 3 HEAF CC(C)S(=O)(=O)c1nsc2nc(=O)c(/C=C3\C=Nc4ccccc43)c(N)n12 15953227 JCKREACPTRMNNC-JXMROGBWSA-N 401.473 2.172 0 3 HEAF CCc1nc2c(OCC(=O)N3CCOCC3)cccn2c1N(C=O)Cc1ccccc1 61897468 WKNJFOYNJWSWBT-UHFFFAOYSA-N 422.485 2.297 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2ccccc2OC(F)(F)F)C1 61904056 TYEXSTGIIXIGSK-INIZCTEOSA-N 422.425 2.293 0 3 HEAF CC(C)(COC(=O)N1CCC2(CC1)CC(=O)N(c1ccc(C(=N)N)cc1)C2)C(=O)O 13560397 CARZAUUPVSXYPM-UHFFFAOYSA-N 416.478 2.037 0 1 HEAF C[C@]12CC(=O)[C@@H]3[C@@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 27519068 CRFLMPYREFTPKJ-XSPMHIQCSA-N 422.474 2.286 0 1 HEAF CC1(C)S[C@@H]2[C@@H](NC(=O)NCCc3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O 28253829 OXCKOCHDTGPFMM-XYJFISCASA-N 413.499 2.197 0 1 HEAF C[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N[C@H]1CCCCNC1=O 82082929 BDZHPBQSBDUVDC-RISCZKNCSA-N 420.922 2.367 0 1 HEAF COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95676095 KHPOILJWMXIQKX-ZCNNSNEGSA-N 417.506 2.340 0 1 HEAF OCCN1CCN(c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)CC1 169316138 LRYQLZPLLLLXFG-UHFFFAOYSA-N 422.920 2.386 0 1 HEAF Cc1c(NC(N)=O)cccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587238529 CGEKJXFZPYGMPC-UHFFFAOYSA-N 415.475 2.050 0 1 HEAF CO[C@]12C[C@@H]3[C@@H]([C@H](C)C1=CC(=O)O2)[C@H](O)C[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]31C 2356405108 HGKRNJGATSTJOF-MSWKUIPXSA-N 422.518 2.338 0 1 HEAF CNC(=N)N1C=CC[C@@]23[C@H]4CC[C@@](C)(CC[C@@H]12)[C@]31C[C@@](O)(COC)C(C(=O)O)=C1C4 2356497066 YJIMNOKVZKHGQJ-PUVNCESSSA-N 415.534 2.478 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 61904043 JBXVGQGJBOCZHR-INIZCTEOSA-N 406.426 2.414 0 3 HEAF C[C@H]1C[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 29345893 LKFPSNYHHCNEGE-JQWIXIFHSA-N 400.385 2.288 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)OCCCCN(C)C)cs2)c1 82089332 YLZYAFDWJQYXAK-UHFFFAOYSA-N 421.519 2.442 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238764383 NPUVRWFJDAPMIA-UFBSNQJKSA-N 420.458 2.462 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/CO 253778501 INGCLLMQGYHZLU-ULCQZKBLSA-N 413.470 2.004 0 1 HEAF O=S(=O)(NCc1nc2ccc(CCO)cc2[nH]1)c1ccc(Br)s1 586941578 BTDKOJFWJZLCRM-UHFFFAOYSA-N 416.322 2.400 0 1 HEAF CCOC(=O)Cn1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nn1 587583738 XEULLFFFKJLDAO-GHTZIAJQSA-N 409.398 2.424 0 1 HEAF CCOC(=O)[C@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2cc(F)ccc21 962901735 KZSTZCSKNTVGMB-UWJYYQICSA-N 403.406 2.249 0 1 HEAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C[C@@H](C)N1 13889837 MVZZZWJHHXOEDI-AOOOYVTPSA-N 416.478 2.488 0 1 HEAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CN 15959024 MZUFZTCGDNWFOJ-DVWFHJPQSA-N 403.519 2.320 0 1 HEAF biogenic CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]23)c1 25168374 KMJYWJMOJZYLEH-CEXWTWQISA-N 424.526 2.241 0 1 HEAF biogenic CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4cccc(Cl)c4)o3)nn2)CC1 66259653 OWFIUMQUFXEIRW-UHFFFAOYSA-N 408.871 2.245 0 1 HEAF CCNc1nc(N2CCN(C(=O)c3ccncc3)CC2)nc2cc(OC)c(OC)cc12 82118404 JMBJWGJLGWZZTK-UHFFFAOYSA-N 422.489 2.436 0 1 HEAF CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1CC1CC1 95878927 LUISOXDKDHVGKE-MPJJRAAHSA-N 411.546 2.315 0 1 HEAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1 95900249 ZXIOEXCQTCPDNZ-RNCHUUSHSA-N 402.491 2.336 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1 116822008 FQZSBTFKYQODDS-HDICACEKSA-N 403.490 2.191 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1cccs1 253634010 MHIFJQGGWYMHDA-LRERQGRNSA-N 408.520 2.465 0 1 HEAF NS(=O)(=O)c1ccc(-n2c(S)nc3cc(Br)ccc3c2=O)cc1 653792954 SPHGSSZXWVOCPT-UHFFFAOYSA-N 412.290 2.084 0 1 HEAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CO)(c2ccc3c(c2)OCCO3)N1 962971038 SGBVFKVNVIIKIA-BFUOFWGJSA-N 411.788 2.224 0 1 HEAF CC(=O)[C@@H]1C(=O)N2CCCc3cccc(c32)[C@@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963033060 WSOKRFVYGPKJFO-XJDRPFMISA-N 415.493 2.482 0 1 HEAF COc1cc(O)cc([C@@H]2OC[C@@]3(O)[C@H]2CO[C@@H]3c2cc(OC)c(O)c(OC)c2)c1 2356456175 TZNWKWRRIVDBOS-JWOSDPRPSA-N 404.415 2.314 0 1 HEAF NC(=O)C1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(-c3ccccc3)on2)CC1 8623667 JUIVDZMPLRCQMZ-OALUTQOASA-N 410.518 2.224 0 1 HEAF biogenic C[C@]12CC(=O)[C@H]3[C@@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 13781912 CRFLMPYREFTPKJ-UAJBWPENSA-N 422.474 2.286 0 1 HEAF C[C@@H]1OC(=O)c2c(O)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(Cl)c2[C@@H]1O 14616105 BCZIFDALJWPHTK-UOWOHEGISA-N 419.817 2.064 0 1 HEAF biogenic Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCC(=O)NO 43194445 DJYRFGFGDIBQBL-ZROIWOOFSA-N 400.410 2.279 0 1 HEAF CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cc1 45257429 GTKRGUHTQKGJJW-SJORKVTESA-N 409.486 2.187 0 1 HEAF CCN1CCN(c2nc(C)nc(Sc3nnc4c5ccccc5n(C)c4n3)n2)CC1 49820629 GHQWKAFKODYUHO-UHFFFAOYSA-N 421.534 2.303 0 1 HEAF COc1cccc(-n2c(=O)n3n(c2=O)[C@@H]2C(=CC3)C(C)(C)Oc3cc(O)ccc32)c1 72107184 QSLLSHBUBBYTPC-IBGZPJMESA-N 407.426 2.215 0 1 HEAF CC(=O)NC1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CCC(C)CC1 587234364 KJIALOYLZFOBTD-UHFFFAOYSA-N 420.535 2.125 0 1 HEAF COc1ccc(Nc2ncnc3cc(OC)c(NC(=O)[C@@H]4COC(=O)N4)cc23)cc1 653914382 QPWCWEZXRSIIHG-INIZCTEOSA-N 409.402 2.438 0 1 HEAF Cc1cc(C)n(C(=O)[C@H]2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1 1857578427 PHEMBPYKKQICGL-ZDUSSCGKSA-N 424.910 2.111 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NC2Cc3ccccc3C2)C[C@H]1O 2356289509 WPUNJABMLINGBV-CJRSTVEYSA-N 416.525 2.196 0 1 HEAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc2N1Cc1ccccn1 2356320036 ATOFUVHRFWMMMQ-QFBILLFUSA-N 401.426 2.081 0 1 HEAF COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC 593199 YYABRKAKAPIQDP-UHFFFAOYSA-N 423.473 2.236 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O)N1CCN(c2ccc(F)cc2)CC1 4192397 HMWNJOLXMFNPBE-GQSCTRQFSA-N 411.477 2.062 0 1 HEAF COc1ccc([C@@H]2CC(=O)C[C@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1 5924708 PEUKXDMLRFLUFJ-KDURUIRLSA-N 422.437 2.287 0 1 HEAF CC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)C1 6866999 WBCKWYURXZGXHK-HLLBOEOZSA-N 421.563 2.300 0 1 HEAF CN(C(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)c1ccccc1 13678810 VWNROKFXRPOZAI-UHFFFAOYSA-N 418.453 2.274 0 1 HEAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)n1 15672568 QICCZLHYBJLLDM-KSZLIROESA-N 411.506 2.265 0 1 HEAF biogenic CN[C@@H](C)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27995456 SSVWPCFXBRFXON-UWVGGRQHSA-N 406.433 2.329 0 1 HEAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccncc4)CC3)CN(C)[C@@H]1C2 28950317 DKHKTKQQUHFLPD-TXTKFYIRSA-N 420.557 2.474 0 1 HEAF CC(C)CNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101008842 RLRYNTUSJNHWRS-UHFFFAOYSA-N 412.471 2.468 0 1 HEAF CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)C[C@H]1c1cccc(Cl)c1 103220459 LRNHXIDRBXJCQA-IBGZPJMESA-N 410.865 2.407 0 1 HEAF COc1ccc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC 221520858 OUBXNLHKULQZHY-UXDKQJBESA-N 414.410 2.409 0 1 HEAF CC(C)(C)OC(=O)NC1(c2nc3cccc(S(N)(=O)=O)c3[nH]2)CCC(=O)CC1 587233791 DALWISUEICTETA-UHFFFAOYSA-N 408.480 2.073 0 1 HEAF C[C@@]1(c2ccccc2NC(=O)CCC(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962895784 IPKRCFHSSWVWJB-LAUBAEHRSA-N 400.406 2.491 0 1 HEAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)CCCN5CCOCC5)cc4)c12)CCC3 1857566166 FMAGVSOCDFMZSM-UHFFFAOYSA-N 420.517 2.373 0 1 HEAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C(=O)O)c4ccoc4C[C@@H]3[C@]12C 2356509994 KBZHBWNGYVPFTP-LSCMIVBUSA-N 406.475 2.490 0 1 HEAF C[C@@]12C[C@@H](C[C@]3(O)C(=O)O[C@H](c4ccoc4)[C@@H](OC(=O)c4ccccc4)[C@H]13)OC2=O 2356518326 NEBXLWPAONCPAQ-YMHHMIEVSA-N 412.394 2.176 0 1 HEAF CC(C)CN1CCC[C@H](O)[C@@H](NC(=O)c2ccc(OCCN3CCCC3)cc2)C1 2356810509 AYKVUVBYUZZLEX-VXKWHMMOSA-N 403.567 2.372 0 1 HEAF COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)N4CCOCC4)[C@H]3C2=O)cc1OC 12479176 MSXJCANXWSFKNG-OPYAIIAOSA-N 414.502 2.103 0 3 HEAF CCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1OC 36386552 KLJMGARVPMYHRJ-AXHMDWHKSA-N 406.504 2.004 0 3 HEAF O=C(CN1CCN(C(=O)n2nccn2)CC1)Nc1cc(C(F)(F)F)ccc1Cl 205849736 RSPHCJFEZGWZRT-UHFFFAOYSA-N 416.791 2.175 0 3 HEAF CCNC(=O)CN(CC)C(=O)CSc1nnc2c3ccccc3n(CC)c2n1 7096726 AMHKNYISFGNUKX-UHFFFAOYSA-N 400.508 2.076 0 1 HEAF biogenic COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1cccc(C)n1)CC2 20774208 YVGLPTAESQGCTC-UHFFFAOYSA-N 422.485 2.142 0 1 HEAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)C3CC3)c2=O)cc1 25208291 AGXYKNFMCPKBNK-PBHICJAKSA-N 407.470 2.465 0 1 HEAF biogenic COC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2Cl)cc1 29466480 HHLNQNUFYDQZPY-OAHLLOKOSA-N 409.866 2.300 0 1 HEAF COC(=O)c1ccc(OCCN(C)CCc2ccc(NS(C)(=O)=O)cc2)cc1 40503767 NPYMANHTEFLSRG-UHFFFAOYSA-N 406.504 2.398 0 1 HEAF O=S(=O)(Cc1nnc(CS(=O)(=O)c2ccccc2)s1)Nc1ccccc1 64475063 BWCHFPBEGWMKLI-UHFFFAOYSA-N 409.514 2.454 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)NC[C@@H]1C 95690288 PXLHMJKVTIIEQJ-QMTMVMCOSA-N 406.527 2.310 0 1 HEAF Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(CCO)CC2)c(=O)n4C)cn1 118526675 DOBJOKJSJXZIOT-UHFFFAOYSA-N 418.501 2.283 0 1 HEAF COC(=O)c1ccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)nc1 223500047 FIQSBHOAOCQEET-UHFFFAOYSA-N 402.495 2.144 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3c(C(N)=O)cnn3c2)N1 587798888 XHNDHYFNVOYRNR-GLEZIHRCSA-N 404.243 2.353 0 1 HEAF COC(=O)Cc1cc(OC)n(-c2ccc(C(=O)OC)cc2O[C@H]2CCOC2)c1OC 587924566 CXEWVSADZYVIBG-HNNXBMFYSA-N 419.430 2.164 0 1 HEAF CCS(=O)(=O)N[C@H](c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)C1CC1 1772584113 OKLDOUXMTDOVAR-SFHVURJKSA-N 415.519 2.365 0 1 HEAF Cn1cc(C(=O)Oc2ccc(Cc3nnc4sc(-c5cnn(C)c5)nn34)cc2)cn1 1857767783 QOIDZPFKBYWPQD-UHFFFAOYSA-N 420.458 2.130 0 1 HEAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(N(C)C)cc1 2356306765 JJRFCOYHOMWJIU-MQFRRQCYSA-N 414.594 2.304 0 1 HEAF C[C@]12C(=O)OC[C@@]1(C)[C@@]1(O)CC[C@]3(C)OC(=O)C[C@]31[C@H]2OC(=O)c1ccccc1 2356604481 WMVVVAYHDYFDNY-QOLIXYQJSA-N 400.427 2.012 0 1 HEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356780612 FOQIKYGEURAXIR-MHMDVXBGSA-N 418.530 2.184 0 1 HEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@H](SCCO)[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 27766037 UHFHSHZVBZPCAR-SOCONPKTSA-N 415.555 2.418 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)OC[C@@H]3CCCN3C)cs2)c1 82089338 OAPBYHXIELFDGA-AWEZNQCLSA-N 419.503 2.195 0 1 HEAF CCC[C@H](C)N1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 84725017 FJJPXOYZZFODOI-RXVVDRJESA-N 400.567 2.229 0 1 HEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2 95688483 CNRVBXYBTSVRFK-BXTJHSDWSA-N 419.522 2.388 0 1 HEAF CCC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3C)C[C@@H]21 95894570 JZJDAFMFJLEAEU-WAOWUJCRSA-N 400.500 2.269 0 1 HEAF CC(=O)N[C@@H]1CC[C@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]1CO 95906530 LQOUMAMZVDSZDN-BZUAXINKSA-N 403.401 2.262 0 1 HEAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)[C@@H]1C5 100750648 YJWDKWRVFJZBCJ-JYQZRRITSA-N 403.478 2.140 0 1 HEAF O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(CNC2CCOCC2)c1 217122914 MJJZRZIZKOSDOY-XMMPIXPASA-N 423.557 2.104 0 1 HEAF Cc1cc2c(cc1O)[C@@](CCC(=O)O)(c1ccc3c(c1)OCCO3)N[C@H](C(=O)O)C2 963554777 UZQZBTAJLXUQDC-KSFYIVLOSA-N 413.426 2.179 0 1 HEAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccn2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356468552 HVOVGQXLTOCJBX-WZYRSQIMSA-N 420.513 2.141 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c(C(=O)SC)c(C(C)C)c1C 2356494406 CMVHZNYTKJFYLM-CXDQLOGESA-N 414.520 2.145 0 1 HEAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)N1CCCCC1 198622949 GISKPYZRXMLFAB-VQTJNVASSA-N 412.534 2.364 0 3 HEAF COc1ccc(CN2C(=O)CC[C@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1 199213606 OYTLEFNZLFNNEW-JOCHJYFZSA-N 421.457 2.480 0 3 HEAF COCCNC(=O)c1c(NC(=O)[C@H]2CCCN2C(=O)C2CC2)sc2c1CCCC2 95558597 MAQNHGITWZWAKE-OAHLLOKOSA-N 419.547 2.343 0 1 HEAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(N)=O)c2)ncn1 144710393 NEJQRPRPWCVZLE-UHFFFAOYSA-N 407.478 2.190 0 1 HEAF COc1ccc(-c2noc3ncn(-c4ccc(N5CCOCC5=O)cc4)c(=O)c23)cc1 299866203 VHWZRPFATWCWHI-UHFFFAOYSA-N 418.409 2.413 0 1 HEAF COC(=O)CC[C@H](C(=O)OC)[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962949916 CXJGLSLKIAAXST-RVQCWIKKSA-N 419.808 2.175 0 1 HEAF CC(=O)[C@@H]1C(=O)N2CCCc3cccc(c32)[C@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963033055 WSOKRFVYGPKJFO-PKHVTESESA-N 415.493 2.482 0 1 HEAF CO[C@@H]1CN(C[C@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 1857654063 VPYTYXYRVSIIIX-QRWLVFNGSA-N 424.469 2.484 0 1 HEAF O=S(=O)(N[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@H]1O)c1ccc(F)cc1 2356286539 DJJNLHKDXPSSBI-YLFCFFPRSA-N 419.396 2.401 0 1 HEAF O=C(NC[C@@H]1Cn2cc(-c3ccc4c(c3)OCCCO4)nc2CO1)c1ccncc1 2356299456 HLFDZXFLSUHXGP-QGZVFWFLSA-N 406.442 2.435 0 1 HEAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCC(C)CC2)cc1 2356321169 UIAFSNMWUCOONI-AQNXPRMDSA-N 421.607 2.416 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1[C@H](O)CN42 2356485504 JCWCJMDFKZQWQK-PMAAGVIVSA-N 403.475 2.060 0 1 HEAF COc1c(C(=O)[C@@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@@H]2CO)ccc2c1OCO2 15271109 HRDPOIAEGBHOIR-PJIJBLCYSA-N 400.383 2.332 0 1 HEAF biogenic O=S(=O)(c1ccc(CN2CCCc3cc4nc[nH]c4cc32)cc1)N1CCNCC1 36175774 FCAPJECQHYHDHI-UHFFFAOYSA-N 411.531 2.110 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@]1(C)[C@@H](C[C@@H](O)C[C@H]1O)C[C@H]3O 118936747 UYVVLXVBEQAATF-XTPVRCCDSA-N 424.578 2.420 0 1 HEAF endogenous,in-man CCCOCCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O 142957486 XTFGTMPOQSBSFP-GOSISDBHSA-N 416.474 2.066 0 1 HEAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cncnc5[nH]4)nc3n2)cn1 587130665 NRICWOHXLKUPFE-UHFFFAOYSA-N 410.392 2.397 0 1 HEAF Cn1c(=O)c2nc(-c3cccc(NC(=O)/C=C/c4cccc(F)c4)c3)[nH]c2n(C)c1=O 1857589296 RHUJNFCZBNVIDU-MDZDMXLPSA-N 419.416 2.418 0 1 HEAF CC(C)C[C@@H]1NC(=O)[C@@]23[C@@H]1[C@@H](C)C(CO)=C[C@@H]2[C@H]1[C@](C)(O)CCC[C@@]12CC[C@@]3(O)O2 2356325586 QATSZQQBBVIJIU-MTUSZTJESA-N 419.562 2.121 0 1 HEAF c1ccc(CNCc2ccc(CN3CCNCCCOCCCNCC3)cc2)nc1 22451151 CXNYCYFIOHHPHP-UHFFFAOYSA-N 411.594 2.163 0 1 HEAF CCCC[C@H](CNC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(CC(=O)O)CC1 26187298 OSKALLQHVWLNGW-GOSISDBHSA-N 416.522 2.220 0 1 HEAF CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cccs2)n(CCCC)c1=O 28235340 KYDSQLZNSNOFKG-UHFFFAOYSA-N 410.521 2.258 0 1 HEAF O=C(C1CNC1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1 28563241 YBBNVJIUVOVLMY-UHFFFAOYSA-N 421.332 2.264 0 1 HEAF COC(=O)[C@H](C)N1C(=O)[C@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45300738 LJNRQACXQCOXLE-QWRGUYRKSA-N 416.405 2.245 0 1 HEAF O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccccc1 95677204 HHODKCKBDGVCKH-HSALFYBXSA-N 401.507 2.009 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C)C[C@H]1C 95679908 YEVUBWVNNWLLOW-STXHMFSFSA-N 403.523 2.471 0 1 HEAF O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95893733 SXETYTGBELCTJA-NJYVYQBISA-N 400.438 2.106 0 1 HEAF Cc1sc(CCNC(=O)c2c(C(=O)N3CCC3)nnn2C)nc1-c1ccccc1 144078636 JCMTZIPSYRAYNP-UHFFFAOYSA-N 410.503 2.065 0 1 HEAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCOCC2)c2cc[nH]c2c1=O 146765041 OECWOMUGQVHRAA-UHFFFAOYSA-N 417.487 2.463 0 1 HEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)/C=C/c2ccccc2OCC)C1 299876494 FUTLOPBQPVSQSW-AUTYXTGOSA-N 418.534 2.382 0 1 HEAF COc1cc(N)c(I)cc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587180858 QNGBVPJDBLHOQZ-UHFFFAOYSA-N 416.610 2.233 0 1 HEAF COC(=O)C1=CO[C@H](O)[C@H]2[C@H](C)n3c4ccc(O)cc4c4cc(C(=O)O)nc(c43)C[C@@H]12 13308272 DJWXVEDJWPDUBQ-JHMOFQONSA-N 424.409 2.348 0 1 HEAF biogenic O=C(NCC(=O)N(CCOCCO)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1 28129834 CJJLACJOOLRGRC-UHFFFAOYSA-N 407.898 2.331 0 1 HEAF Cc1cc(CN2CCC[C@@H]2CN(C)c2cc3nc(-c4ccco4)nn3c(N)n2)no1 28381469 CPWFSRVCXOETRU-OAHLLOKOSA-N 408.466 2.364 0 1 HEAF O=C1CN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)CCN1 40380350 DPSWMKPGUBLRDC-UHFFFAOYSA-N 420.404 2.052 0 1 HEAF O=C1CCc2ccc(OCCN3CCN(c4cccc5[nH]c(=O)oc45)CC3)cc2N1 49050392 DSJIJDFJKQAXLN-UHFFFAOYSA-N 408.458 2.207 0 1 HEAF CC(C)[C@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccncc3)c2=O)N1 82206219 GLOVFAMDBCXOIA-GOSISDBHSA-N 407.474 2.221 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C)C[C@H]1C 95679701 VYEKVXCASKVJOQ-QEEYODRMSA-N 403.523 2.471 0 1 HEAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95708978 YITMNDQIPQOVGR-IUPKRDQPSA-N 424.563 2.357 0 1 HEAF Cc1cccnc1-c1cc(N2CCN(C(=O)CCS(C)(=O)=O)CC2)ncc1Cl 142334989 DMCAUTQRADFYJE-UHFFFAOYSA-N 422.938 2.189 0 1 HEAF CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(Br)o1 169301865 FDOXBIKWMSZMKL-VMUDFCTBSA-N 417.252 2.208 0 1 HEAF CCOC(=O)c1ccc(Nc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1 169323730 JTCJKTZMSVPPAX-KRWDZBQOSA-N 421.409 2.008 0 1 HEAF Cc1onc2c1C[C@@]1(CC2)Cc2ccc(Br)cc2[C@@]12N=C(N)N(C)C2=O 201206045 NNUFAJAZXXDMCS-MOPGFXCFSA-N 415.291 2.459 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Br)c(F)c2[nH]1 586940267 YLKWOPRKHGLXQI-SSDOTTSWSA-N 402.249 2.238 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccn(C)n2)N[C@H](C)Cc2cc(Br)c(F)cc21 587768029 ZNJXZDGFJURUDX-MGNBDDOMSA-N 424.270 2.232 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC=Cn3c2ncc(C(=O)O)c3=O)N1 587793624 RQIQSYSVKSUVNK-DYBLOJMWSA-N 420.238 2.495 0 1 HEAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCN1CCOCC1)c1cn(C)nc1C 963632087 FKDBZXPIIUNSBW-MWTRTKDXSA-N 414.550 2.246 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N[C@@H](CO)c2ccccc2)nc1 1772593696 YXZLEYCNKSRWHB-KRWDZBQOSA-N 401.492 2.378 0 1 HEAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CC[C@@H]2CCN(Cc3ccccc3)C[C@@H]21)C(C)C 199267145 DKLCGNXIAJOCCS-CMOCDZPBSA-N 414.594 2.234 0 3 HEAF O=C(CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[nH]n12)NC[C@@H]1CCCO1 21911293 HSKMZDITNIKMBM-ZDUSSCGKSA-N 419.894 2.125 0 1 HEAF NNS(=O)(=O)c1ccc(CN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1 73158873 YGBVLMXACRJFAH-UHFFFAOYSA-N 415.858 2.441 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(C(=O)Cc2cccnc2)CC1 95867673 NZUADFBIDGBVNA-FQEVSTJZSA-N 420.513 2.311 0 1 HEAF N=C(N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 111951948 GJYCQHGTXMVIBG-VNTMZGSJSA-N 406.461 2.430 0 1 HEAF COC[C@H]1CCCN1S(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1 261085932 CMYJZXSHJXVXHN-BRWVUGGUSA-N 421.567 2.394 0 1 HEAF CCOC(=O)[C@]1([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)NCCc2ccc(O)cc21 963343423 VVAWWVOTKMZODX-JTSKRJEESA-N 418.490 2.122 0 1 HEAF COc1cc(CC[C@@H](O)CC(=O)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O 2356777655 BASPATUFWCZXIF-DLBZAZTESA-N 404.459 2.219 0 1 HEAF CCc1ccc(NC(=O)C[S@@](=O)CC(=O)NC[C@H]2OCCc3ccccc32)cc1 4906450 SWYHBYWDWIYXPS-ACSYHNTCSA-N 414.527 2.366 0 3 HEAF COc1ccc(C(=O)N2CCn3c(nnc3C(=O)NC3CCCCC3)C2)cc1OC 205221502 NJQBGLOHZDPAGP-UHFFFAOYSA-N 413.478 2.014 0 3 HEAF O=C(CNC(=O)c1coc(-c2ccc3ccccc3c2)n1)N[C@@H]1CCCCNC1=O 82084823 AFGUQFMXDXOVBM-QGZVFWFLSA-N 406.442 2.010 0 1 HEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H](C)c2ccccc2)cc1 82155669 SIEJKXFADCTLLV-VQIMIIECSA-N 413.499 2.223 0 1 HEAF O=C(Cc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 84415182 PEYFDUDIYDGOOB-NHCUHLMSSA-N 409.486 2.072 0 1 HEAF CCC[C@@H](C)N1CCN(CCC(=O)N2c3ccccc3C[C@@H]2C(=O)N(C)C)CC1 84725002 FJJPXOYZZFODOI-WIYYLYMNSA-N 400.567 2.229 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3)[C@@H]2N1CC 100141599 LXPSWWQOEUEESN-SNOWITFFSA-N 407.514 2.181 0 1 HEAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 299872682 IMHLLJHMUFLSAE-KIQACKJLSA-N 424.478 2.075 0 1 HEAF O=S(=O)(Cc1nc2c(O)nc(S)nc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950901 LUVFUALQLQWBDC-UHFFFAOYSA-N 420.520 2.279 0 1 HEAF O=C1C[C@H]([C@H](O)[C@H](O)[C@H](O)COCc2ccccc2)Oc2c1ccc1c2CCCC1 587534122 VXDLBJCYOZAMKI-ODAXIHTASA-N 412.482 2.199 0 1 HEAF CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CCC)c1=O 653822716 ZIDPBCDCDVIDRH-UHFFFAOYSA-N 411.506 2.338 0 1 HEAF COc1cc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc(OC)c1OCC(=O)O 963016854 COESXIQVNRATAE-YEJXKQKISA-N 412.442 2.310 0 1 HEAF COc1ccc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(NC5CCC5)ncnc43)C2)cc1 61907934 FMOQLEZCQZVEFJ-RBUKOAKNSA-N 424.505 2.191 0 3 HEAF NC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13528455 BWNFRRROBVAMGH-JEBQKTDQSA-N 417.469 2.420 0 1 HEAF CC[C@@H]1CN(C(=O)Nc2cccc(OC)c2)CC[C@H]1CC(=O)NCCNC(C)=O 25429453 YVPABNPGEDPAAD-SJORKVTESA-N 404.511 2.218 0 1 HEAF biogenic COc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)NCc1cccnc1 27563873 CIAZRHJDTVIRGK-FQEVSTJZSA-N 401.488 2.077 0 1 HEAF CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC(=O)[C@@H]3CO[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 40812422 UOHZVTISHAIGDV-ZKZKQZJWSA-N 404.459 2.472 0 1 HEAF O=C(c1ccccc1F)N1C[C@@H]2O[C@H](CNS(=O)(=O)c3ccccc3)CC[C@@H]21 95869305 FSHQULKONRCQCF-JVPBZIDWSA-N 404.463 2.176 0 1 HEAF COCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2 150173630 BRYPHYOGDVFMNH-UHFFFAOYSA-N 422.308 2.336 0 1 HEAF NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(Br)cc1 169309411 LSSYHRBPCZKDJO-UHFFFAOYSA-N 411.310 2.089 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3CS(=O)(=O)N3CC(O)C3)cc2F)cn1 224688397 VGPUQQKMMSTESD-UHFFFAOYSA-N 414.462 2.038 0 1 HEAF Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 263620445 FWVSQXVRLKRCRX-CYBMUJFWSA-N 412.519 2.459 0 1 HEAF in-vitro CS(=O)(=O)N1CCC[C@@H]1c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772584208 YSLWSENALYBHTH-QGZVFWFLSA-N 401.492 2.071 0 1 HEAF COc1cccc(N2CCN(C/C(=C\c3ccccc3)C(=O)NCC(=O)O)CC2)c1 1772622724 UDIAJUCKNZTXCO-XMHGGMMESA-N 409.486 2.102 0 1 HEAF NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 1772631576 GGQAXNFSEUSJJE-HJWRWDBZSA-N 412.877 2.282 0 1 HEAF CC1(C)O[C@@]2([C@@H]3C[C@H](CO)C[C@@H](Cc4ccc(=N)[nH]c4)C3)CC[C@H]1[C@](N)(CCO)C2 2356731452 OCGMXCUROZSVPM-PRIYMHJNSA-N 417.594 2.489 0 1 HEAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356873458 ZEVYBVQYXDAUGF-SAZFAZNMSA-N 415.534 2.298 0 1 HEAF O=C1CCCN1CCCNCCCn1cnc2c(OCc3ccccc3)ncnc21 61935975 FOBIACIKKTZTIU-UHFFFAOYSA-N 408.506 2.398 0 3 HEAF Cc1cccc(CN2CCN([C@@H]3CN(Cc4ccc(F)cc4)S(=O)(=O)C3)CC2)c1 95571290 AUZZPJHWWUXHQN-JOCHJYFZSA-N 417.550 2.466 0 3 HEAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(Cc3ccccc3)C[C@H]21)C(C)C 199267159 DKLCGNXIAJOCCS-CZYKHXBRSA-N 414.594 2.234 0 3 HEAF COc1ccc(-c2cc3c(OC)cc(OC)cc3n(CCc3nnn[nH]3)c2=O)cc1 3993545 VFDUYXFWEKLFIY-UHFFFAOYSA-N 407.430 2.450 0 1 HEAF CN[C@H]1c2ccccc2C(=O)c2cc3c(cc21)OCCOCCOCCOCCO3 6378931 URNRSYOFIREMLY-QFIPXVFZSA-N 413.470 2.361 0 1 HEAF CN(Cc1ccc(CN2CCCNCCNCCCNCC2)cc1)Cc1ccccn1 19372626 VCGVGGOBDDNYPS-UHFFFAOYSA-N 424.637 2.078 0 1 HEAF CCN1C(=O)c2c(nc(C(=O)OC)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12 28755939 PKJTVYVQDCERGJ-CVEARBPZSA-N 423.473 2.299 0 1 HEAF COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC 36382497 KZOJJUVZAJGNQV-UHFFFAOYSA-N 414.554 2.295 0 1 HEAF Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1 95905209 DABGORZNCIWEMN-KZNAEPCWSA-N 416.478 2.142 0 1 HEAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@H]3CCC[C@@H]3CO)c2c1=O 144800285 XOSVERUTDWGFCL-CABCVRRESA-N 409.490 2.191 0 1 HEAF CC(C)(C)CNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O 146701898 XWDGSLJVTQYSEC-DLBZAZTESA-N 412.575 2.369 0 1 HEAF COc1cccc(/C=C/C(=O)N2CCN(c3nn4nnnc4c4ccccc34)CC2)c1 169306833 IVGACSBGQXHXHV-MDZDMXLPSA-N 415.457 2.043 0 1 HEAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2cn(C(F)F)nc2c1 224409016 QHZNYXMPJXZRGL-NWDGAFQWSA-N 417.424 2.141 0 1 HEAF CC(C)OC(=O)N1CC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1 299823129 KDRPFAOZVPZIFC-UHFFFAOYSA-N 420.487 2.097 0 1 HEAF N=c1[nH]c2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)nc-2c(Cl)[nH]1 586953781 RVHMYTAOLDDJKY-UHFFFAOYSA-N 407.868 2.295 0 1 HEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2N)C1 586955288 NKSKZMRLRGUHDT-UHFFFAOYSA-N 422.413 2.451 0 1 HEAF Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@@](C)(O)CC1)c(=O)n2C 1857575910 FAPBUMXELNHUHE-NXHRWCDGSA-N 408.466 2.091 0 1 HEAF O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(F)ccc32)CC1 1380781 KVZMPQNPWLPBGJ-UHFFFAOYSA-N 418.450 2.367 0 3 HEAF Cc1c(C(=O)NC(C)C)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12 2459777 IZIDGDCCMLGVKJ-UHFFFAOYSA-N 422.503 2.407 0 1 HEAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)c2cnccn2)C1 4547671 VVNNCBSMXBPELC-ICSRJNTNSA-N 414.481 2.374 0 1 HEAF CC(=O)NC[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2N=C(c3ccccc3)O[C@@H]12 31871657 IJALMPVDHVOPOK-IBYACTMASA-N 408.454 2.218 0 1 HEAF CN1CCc2nc(C(=O)NCCNC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 71330850 VULNWQDRFRZTIR-UHFFFAOYSA-N 417.922 2.426 0 1 HEAF COc1cc(N2CCN(C(=O)Cn3nc(CO)c(Cl)c3C)CC2)ccc1Cl 95581478 SXLFRXWZGBCUNM-UHFFFAOYSA-N 413.305 2.348 0 1 HEAF Cc1ccc(S(=O)(=O)NC2CCN(Cc3cccc(OCCO)c3)CC2)cc1 95783998 WTZDIJQPZACDID-UHFFFAOYSA-N 404.532 2.309 0 1 HEAF CCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H](CO)N2S(C)(=O)=O 95794100 RDNQGGLBPKXZGD-TZIWHRDSSA-N 414.527 2.064 0 1 HEAF O=C(Cc1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1ccccn1 95794284 IVXCNSOKMBKUQU-VWNXMTODSA-N 414.509 2.261 0 1 HEAF COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C(N)=O)C2=O)cc1 103274271 RJBLORHIXGSUCE-MHWRWJLKSA-N 411.439 2.469 0 1 HEAF N#Cc1nc(C(=O)NC[C@@H](O)CC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146687256 QFVGBJOTYFRVOI-LBPRGKRZSA-N 407.382 2.170 0 1 HEAF CCCCCOc1cc2nc(CNS(=O)(=O)NC)[nH]c2cc1Br 586942971 SPMNXWAYDKDRFG-UHFFFAOYSA-N 405.318 2.448 0 1 HEAF CNS(=O)(=O)N1CCC(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CC1 586954439 IGMMCGTWCSVDHO-UHFFFAOYSA-N 413.372 2.256 0 1 HEAF O=C(Nc1ccc2c(c1)OCO2)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61905176 HWYHNJYCJWNJDD-IAOVAPTHSA-N 414.439 2.461 0 3 HEAF COC(=O)[C@]1(CNC(=O)c2cc(F)ccc2F)CC(=O)N(C)[C@@H]1c1ccccc1 203470223 UVIRPCWKQAPCGQ-NQIIRXRSSA-N 402.397 2.457 0 3 HEAF COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC 1575137 FDHFWHRGVDRJIK-IRXDYDNUSA-N 404.459 2.443 0 1 HEAF endogenous,in-man O=C(CCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCN(c2ccccc2F)CC1 4192376 JFWTWFLXMALZCD-LPTDTENNSA-N 411.477 2.062 0 1 HEAF CNC(=O)[C@H](C)NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1 28471278 ZCPISMBSLGHKME-GAJHUEQPSA-N 409.486 2.261 0 1 HEAF O=C(NCc1ccc(Cl)cc1)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccnc4)C(=O)[C@@H]13)O2 101873835 IWHAHSURAGHBBL-PSHVLCQKSA-N 409.873 2.333 0 1 HEAF COC1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)CC1 116507904 PKPFNPHDHKBHHB-IYBDPMFKSA-N 421.567 2.394 0 1 HEAF Cc1nc(N2CCC[C@@H]2C(=O)N2C[C@H]3CC[C@H]2C3)nc2cc(S(C)(=O)=O)ccc12 257371850 UEWPWGWLSLNUCM-YZVOILCLSA-N 414.531 2.321 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6\OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 263638757 WXCVDEUJZBRYIT-BLEGEWPBSA-N 403.475 2.060 0 1 HEAF O=[n+]1[nH]c2c(I)cnn2c2cc(NCc3cccnc3)ccc21 377845407 KMXXTERLQWWVAT-UHFFFAOYSA-N 419.206 2.342 0 1 HEAF Cc1c(I)cnn1[C@H](C)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587181912 HVYCTZFZPFGZMS-RXMQYKEDSA-N 403.615 2.089 0 1 HEAF CC(C)(C)OC(=O)NC[C@H]1Cc2c3cccc2[C@]2(C=C(C(=O)O)OC(=O)C2)N1C3 962621135 AMYSAFPEGYNGCP-LRTDBIEQSA-N 400.431 2.062 0 1 HEAF CCOC(=O)CN(C)c1ncc([C@H]2NCCc3cnc4c(OC)cccc4c32)cn1 963065089 JIXHYGHYQGPAHJ-HXUWFJFHSA-N 407.474 2.268 0 1 HEAF NC(=O)c1cc2c(nc1O)C[C@@]13CCN(CC4CC4)C[C@@]1(Cc1ccc(O)cc13)C2 1772607964 VLOXZPHCPUPDBK-DNQXCXABSA-N 405.498 2.287 0 1 HEAF COC(=O)c1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1 1857598917 JELWSTFXZUAMKI-HXUWFJFHSA-N 402.353 2.401 0 1 HEAF NS(=O)(=O)c1ccc(-n2ncc3c(O)nc(-c4ccc(Cl)cc4)nc32)cc1 1857635912 DIDITGQKPQYRRR-UHFFFAOYSA-N 401.835 2.489 0 1 HEAF COc1cc(N2CC(NC(=O)c3ccc4nn(C)c(C)c4c3N)C2)c(Cl)cn1 1911575261 OIQKUMPIYFHKIE-UHFFFAOYSA-N 400.870 2.140 0 1 HEAF COC(=O)c1cccc(-c2ccc3c(c2)COCC(=O)N3CCN2CCOCC2)c1 205224169 HTJGKYWSNWJKQL-UHFFFAOYSA-N 410.470 2.336 0 3 HEAF O=C(O)C1=C(Sc2ccccc2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12 13442999 TUXHGZVBKILLRP-RXEWJAMOSA-N 414.464 2.150 0 1 HEAF COc1ccc2cc([C@@H](C)C(=O)OCCOC(=O)CN3CCN(C)CC3)ccc2c1 22945092 MEKYQMPTRCLVHZ-QGZVFWFLSA-N 414.502 2.286 0 1 HEAF Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c(F)cc1F 29561467 RSTIFVRGALKXJE-UHFFFAOYSA-N 418.375 2.098 0 1 HEAF CO[C@H]1CN[C@H](CNC(=O)c2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc2)C1 66080209 PSRCDLRTCUVCHZ-RBUKOAKNSA-N 420.517 2.325 0 1 HEAF COCCn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208885 JZOHJYGFZSVDHI-LJQANCHMSA-N 422.485 2.292 0 1 HEAF COc1cc2ncnc(NNC(=S)NC(=O)c3ccccc3F)c2cc1OC 84652423 LCQJMQSTPHRNIY-UHFFFAOYSA-N 401.423 2.418 0 1 HEAF COc1ccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95676101 KHPOILJWMXIQKX-AABGKKOBSA-N 417.506 2.340 0 1 HEAF O=C(N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO)c1cccnc1 95904134 TZMHVFDOGYXSSH-ZJOUEHCJSA-N 413.522 2.449 0 1 HEAF CC(=O)O[C@]1(C)C(=O)[C@@H]2OC(=O)[C@]3(C)CCC[C@@](C)([C@H]23)[C@]12CC[C@@]1(C=COC1)O2 95912789 NEDHMGGDODFBIE-ACBRPKSESA-N 404.459 2.461 0 1 HEAF biogenic,in-vitro Nc1ncc(-c2ccc3cn[nH]c3c2)nc1C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 101503466 YBXBVWCDUVCWNB-XLLTZLKVSA-N 404.474 2.272 0 1 HEAF C[C@H]1CN(C)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114182314 XLSLERMGQJYUCJ-KGLIPLIRSA-N 411.510 2.252 0 1 HEAF CN1C(N)=N[C@](C)(c2sc(-c3nnc(C4CC4)o3)cc2Cl)CS1(=O)=O 209035913 ODAJKRKMLUSTCZ-AWEZNQCLSA-N 401.901 2.134 0 1 HEAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cn(C)c(=O)n(C)c1=O 587867123 VUAAFUMLZYYUMH-UHFFFAOYSA-N 422.363 2.054 0 1 HEAF CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ncc(C)s1 653915948 DXBHAKIUSYORDN-CABCVRRESA-N 408.524 2.425 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962696687 GPCUNUQNVQRMPO-YEJXKQKISA-N 415.486 2.319 0 1 HEAF Cc1c(O)ccc2c1[C@]1(CC(=O)C[C@H](c3ccco3)[C@@H]1n1cncn1)N[C@H](C(=O)O)C2 963487042 AYBKJBOGLQETIW-FZPGNPMOSA-N 422.441 2.067 0 1 HEAF Cc1sc2ncn(CC(=O)NCCCC(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1C 2493846 TYEDWLSBTNUMRS-KBPBESRZSA-N 418.563 2.476 0 1 HEAF CCOc1cc(CNC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)ccc1OC 4757853 JVDZCEQWICOZET-GOSISDBHSA-N 418.515 2.097 0 1 HEAF CN1CCN(c2c(F)c(N(C)C)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 29390372 LOTFWFMCODOSHI-UHFFFAOYSA-N 406.433 2.131 0 1 HEAF COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cc(F)ccc3F)cc2N)cc1 45260251 PILWSPLKSVFDHN-UHFFFAOYSA-N 409.370 2.208 0 1 HEAF NC1(C(=O)NCc2ccc(F)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1 45387000 UYDPDVYDKNNKHJ-UHFFFAOYSA-N 402.861 2.365 0 1 HEAF O[C@@H]1CS[C@@H](Cn2cnc3c(NCc4cccc(F)c4)nc(Cl)nc32)[C@@H]1O 64245697 SYUSMRSYJFQLIO-MBNYWOFBSA-N 409.874 2.068 0 1 HEAF Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)sc1Cc1ccc(C(C)(C)C)cc1 72117009 JRMIAXVGZDIABG-GRARQNNCSA-N 406.544 2.460 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)[S@@](c1ccc(C(F)(F)F)cc1)=NS2(=O)=O 73164382 JYTZOMOMBZIRTJ-QHCPKHFHSA-N 410.420 2.275 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)NC[C@H]1C 95690292 PXLHMJKVTIIEQJ-CLCXKQKWSA-N 406.527 2.310 0 1 HEAF CC(=O)N1CCN(CC(=O)Nc2ccc(OC3CCN(C4CCC4)CC3)cc2)CC1 149415712 YJQUHBACGWDTQS-UHFFFAOYSA-N 414.550 2.185 0 1 HEAF O=S(=O)(C[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]51)[C@@](Br)([C@H]32)C41OCCO1)c1ccccc1 169309860 LPJIMKSTCPWMPF-FVVNKADVSA-N 409.301 2.089 0 1 HEAF C[C@H](O)Cn1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21 169706872 PAJDGKAXRPLQSA-DZGCQCFKSA-N 405.462 2.070 0 1 HEAF CN1CC[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)C[C@H]21 299805938 FZAGJGLMIBDRKD-KZULUSFZSA-N 424.432 2.069 0 1 HEAF CN(C)/C=C/c1nc(O)c(Br)cc1-c1ccc2c(O)nc(O)nc2n1 587366756 QDJGZXSXMITBMK-AATRIKPKSA-N 404.224 2.498 0 1 HEAF O=Cc1ccc(OCCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 587566291 FGZPLHWQKPFODH-UHFFFAOYSA-N 415.471 2.018 0 1 HEAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356462047 DHZAUUHFNLOXIY-UYDLWTFSSA-N 418.530 2.328 0 1 HEAF CCCCC[C@@H]1Cc2c(C)c(O)c(C)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)c2CO1 2356711036 FNBIMGWITQBHGT-WMZFLQIJSA-N 410.507 2.237 0 1 HEAF O=C(NCc1cccnc1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccc2)nn1 2356746753 NVYLMAITTSMOSF-PWRODBHTSA-N 402.502 2.367 0 1 HEAF COc1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1 6893209 TYXHNEBUIHHWAC-UHFFFAOYSA-N 404.444 2.137 0 3 HEAF CN(Cc1ccc2ccccc2n1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 597744 DOUINBOCIFSYBA-IBGZPJMESA-N 415.515 2.478 0 1 HEAF CN(Cc1ccccc1)C(=O)CNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 2924751 DJVXFIPTHQWMFB-UHFFFAOYSA-N 424.526 2.112 0 1 HEAF Cc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1 36126809 NDSMOKBIZMIYDJ-UHFFFAOYSA-N 423.521 2.424 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 40164249 UYVVLXVBEQAATF-YVKRKQFGSA-N 424.578 2.420 0 1 HEAF in-man N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CSC3)CC1 66167213 OBTIKMLDJKQPKL-MRXNPFEDSA-N 403.939 2.095 0 1 HEAF Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1cccnc1OCCN1CCCC1 72123380 VHHUBERRCSTLTM-UHFFFAOYSA-N 422.411 2.244 0 1 HEAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@@H](C)[C@H]3CCC[C@H](OC)C3)n2)CC1 82204179 OQPBBYAGCVKPQF-FHWLQOOXSA-N 419.570 2.476 0 1 HEAF CCOC(=O)CNc1ccc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)cc1 587224256 HPPFCFUJRUMLQV-UHFFFAOYSA-N 402.476 2.455 0 1 HEAF CCCn1c(=O)c2[nH]c(-c3ccc(N(C=O)CC(=O)O)cc3)cc2n(CCC)c1=O 13679006 RFIJVDVDFYPLJT-UHFFFAOYSA-N 412.446 2.026 0 1 HEAF CCn1c(=O)c2[nH]c(-c3ccc(OCOC(=O)C(C)C)cc3)nc2n(CC)c1=O 26265499 YDPWBSMSEUJGPQ-UHFFFAOYSA-N 400.435 2.129 0 1 HEAF COc1cc(C2=NN(C(N)=S)[C@H](c3ccc(O)cc3)C2)ccc1OCC(=O)O 28713512 CVOMNGLOMXFLLS-HNNXBMFYSA-N 401.444 2.259 0 1 HEAF C[C@@]1(c2ccccc2)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C1=O 29246643 QWQKPQZUFPYAOJ-QHCPKHFHSA-N 407.518 2.096 0 1 HEAF NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1 68204241 MCZCAWWHZGEUFE-ZWKOTPCHSA-N 407.449 2.180 0 1 HEAF in-vitro COc1ccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95676096 KHPOILJWMXIQKX-HSALFYBXSA-N 417.506 2.340 0 1 HEAF O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCCCC1 95905017 LJOXEDBTIYJQLG-QYZOEREBSA-N 420.554 2.035 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O 115624354 NYWRXQHDZSRUJK-MRXNPFEDSA-N 407.474 2.033 0 1 HEAF FCCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1 216476754 IWDUWWSSLHPWJZ-UHFFFAOYSA-N 406.469 2.448 0 1 HEAF CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)[C@H](O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 238780117 PLGNVFSTPJUFKJ-HUEBPAGQSA-N 419.562 2.128 0 1 HEAF O=C1COc2cc(Br)ccc2N1CCc1nc2c(O)nc(S)nc2[nH]1 587002217 IZQFLJRBWLNWOW-UHFFFAOYSA-N 422.264 2.078 0 1 HEAF CCOC(=O)c1ccc(-n2c(N3CCN(C)CC3)nc3c(F)cccc3c2=O)cc1 1857542643 CWWQSIMFILOCDI-UHFFFAOYSA-N 410.449 2.453 0 1 HEAF CCNC[C@](O)(CC[C@H](CO)CCCCCC[C@@H]1CC[C@@H](O)[C@@H](C)N1)CC(=O)O 2356293627 OQUVQAXDPRPZHE-DOSYZEEDSA-N 416.603 2.032 0 1 HEAF COc1cccc(C=C[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1COC(C)=O 2356590182 GCDQETDWVLVHRS-TUQOMBBFSA-N 406.431 2.422 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)Cc1cc(F)ccc1F 61907382 XDEYSPSRAQPKQH-IBGZPJMESA-N 408.426 2.003 0 3 HEAF CCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13796806 SAIWICSBUHUKBF-WVSUBDOOSA-N 415.519 2.201 0 1 HEAF Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(Cc4ccccc4)CC3)cc1CC2 40847056 ZOJRXDLVRLNXSH-UHFFFAOYSA-N 416.529 2.431 0 1 HEAF Cc1c(Cn2c(C)nn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F 84616772 ZUZPKPRXZFEGST-UHFFFAOYSA-N 407.396 2.412 0 1 HEAF O=C(NC[C@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccccc2F)O1)C1CCCCC1 95797719 RWWBCOLRNIEYRI-KBAYOESNSA-N 410.511 2.443 0 1 HEAF CC(=O)NC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1 103204143 QOHMRHGCUGRDAJ-OAHLLOKOSA-N 414.465 2.429 0 1 HEAF COC(=O)c1ccnc2[nH]c(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)nc12 587128522 MBWRDZDBTGBPKG-UHFFFAOYSA-N 420.351 2.168 0 1 HEAF COc1ccc2c(c1)CC[C@](N)(c1nc3cccc(S(=O)(=O)N(C)C)c3[nH]1)C2 587247008 LDHIMOVKWKXPOE-HXUWFJFHSA-N 400.504 2.165 0 1 HEAF C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCCCN(C)C 82083730 IEPRZTAJGJMGGX-ZDUSSCGKSA-N 403.435 2.074 0 1 HEAF CCCOc1nc(N2CCOCC2)ccc1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 95576716 LRCQUGPOBAMTNE-CGJNBCPZSA-N 415.534 2.376 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C#CC3(O)CCCC3)cc1[C@@]21N=C(N)N(C)C1=O 142165855 KBTBLCRTGMNQCZ-XSIDSBFUSA-N 421.541 2.457 0 1 HEAF O=C(N[C@H]1CCCNC1)c1ccnc2[nH]c(-c3ccc(N4CCOCC4)s3)nc12 143181265 RWLSMWFSZYKXRY-ZDUSSCGKSA-N 412.519 2.005 0 1 HEAF O=C(N[C@H]1CCC[C@H]1O)c1cnn2ccc(N3CCC[C@H]3c3cncc(F)c3)nc12 169704199 RKRWQXHCILAOQU-OKZBNKHCSA-N 410.453 2.248 0 1 HEAF O=C1NC[C@H](c2ccc(OCCN3CCOCC3)cc2)N1c1ccn2ccnc2c1 198381498 BIWHJVYQLPFHLT-HXUWFJFHSA-N 407.474 2.316 0 1 HEAF Cn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4s3)nc2)cn1 223403021 IKTPCCNVCKLLJL-UHFFFAOYSA-N 413.484 2.188 0 1 HEAF O=S(=O)(NCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(Cl)nc1 586941932 FEAUOYDMIIGZOO-UHFFFAOYSA-N 420.857 2.457 0 1 HEAF O=S(=O)(NCc1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc2c(c1)OCCO2 586942663 YTQSOVREJRIDAJ-UHFFFAOYSA-N 414.365 2.226 0 1 HEAF NC(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587599079 ZFPNASPGMXZPEZ-AUSIDOKSSA-N 416.389 2.081 0 1 HEAF COc1cnc2ccn([C@H](C)c3nnc4ccc(-c5cnn(C)c5)cn34)c(=O)c2c1 653720272 OBCCECQELHQOEU-CYBMUJFWSA-N 401.430 2.458 0 1 HEAF COc1ccc2c(c1)[C@H](O)[C@H]([C@@H]1COc3cc(CCCO)c(OC)cc3[C@H]1O)CO2 2356510292 TVLMVBHDAGHWBO-HTUUBCJYSA-N 416.470 2.413 0 1 HEAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccsc2)c1 61907022 ISZJKNAYWKNGOT-SFHVURJKSA-N 410.492 2.234 0 3 HEAF COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2[C@H](C[C@@H](O)[C@@H](OC)[C@H]2C(=O)O)CN1CC3 9230252 JVHNBFFHWQQPLL-FDOFMMFHSA-N 400.475 2.192 0 1 HEAF N=C(N)N1CCc2ccc(OCC3CCN(c4ccncc4C(=O)O)CC3)cc2C1 13644372 OEDWFECAWWHKKM-UHFFFAOYSA-N 409.490 2.327 0 1 HEAF Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCc2ccccc2)c1N=O 64499543 KRVKNVPEZJKGOV-UHFFFAOYSA-N 400.420 2.427 0 1 HEAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1 95901530 KXSIODNMTPRENB-BIJSTVTOSA-N 404.463 2.308 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118936745 UYVVLXVBEQAATF-DULFGJISSA-N 424.578 2.420 0 1 HEAF endogenous,in-man O[C@H](c1nccs1)[C@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1 146313225 YONMJOFOMQEUQP-KSSFIOAISA-N 412.519 2.268 0 1 HEAF CC(C)(C)CO[P@]1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@](C)(N)[C@@H]2O1 148167563 GOKGZDMFJLGDHD-BGQRXOEWSA-N 411.399 2.055 0 1 HEAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN1S(C)(=O)=O 205474277 NGBMMPCXVBDZGU-BLIXFSHQSA-N 406.548 2.257 0 1 HEAF CC[C@H]1[C@@H]2CN(/C(=C\C(=O)O)[C@@H]3C[C@H](C)C(=O)O3)CCC[C@H]2O[C@]12C=C(C)C(=O)O2 238762819 QBSQMYMHHWHZDC-ZJYZCFFDSA-N 419.474 2.243 0 1 HEAF CCCC[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1[C@H](O)CN42 238785779 JCWCJMDFKZQWQK-UNNNQGBNSA-N 403.475 2.060 0 1 HEAF O=C(Cn1cc(CN(c2ncccn2)c2nc3ccccc3s2)nn1)NC1CC1 299869500 UUFQRZKWZDWILJ-UHFFFAOYSA-N 406.475 2.295 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)[C@H](O)C(=O)c1ccccc12 587834995 UVMGIPZOUPFHFX-YZYVNEJNSA-N 404.235 2.492 0 1 HEAF C[C@@H]1CC[C@]2(O)[C@@]13CC(=O)[C@@]1(C)[C@@](OC(=O)C=Cc4ccccc4)(OC[C@@]12C)[C@H]3O 2356425030 DAVDSZXSTXBKDG-KJLUJHHFSA-N 412.482 2.477 0 1 HEAF CC(C)(O)[C@@H]1CC[C@]2(C)O[C@@](CC(=O)c3cc(O)ccc3O)(C(=O)O)CC[C@H]2O1 2356863775 VIJFMPKZZDWKGZ-JWWGGVBKSA-N 408.447 2.382 0 1 HEAF CCc1ccc(NC(=O)C[S@](=O)CC(=O)NC[C@H]2OCCc3ccccc32)cc1 4906464 SWYHBYWDWIYXPS-OLILMLBXSA-N 414.527 2.366 0 3 HEAF Cc1ccc2nc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)sc2c1 12469365 MVKLMVFOABMTJV-GFCCVEGCSA-N 405.505 2.367 0 3 HEAF CCN(CC)C(=O)[C@H]1CCCN(c2ccc3[nH]c(=O)c(CCSC)nc3n2)C1 4048738 DAJXFJMJAJBHDQ-AWEZNQCLSA-N 403.552 2.308 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 4057099 MJPYLTDWDGPCEF-LOHFZDIYSA-N 413.905 2.186 0 1 HEAF CSCC(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1 4236074 RJKGNOPDZBGWEC-GOSISDBHSA-N 413.474 2.461 0 1 HEAF biogenic CN(C)C[C@@](C)(O)c1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2 12028917 PEMUVAVGJOFDCB-HSZRJFAPSA-N 407.518 2.431 0 1 HEAF CCNC(=O)c1cc([C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)ccc1O 26998211 KRDFMBPIXBJVNS-NRFANRHFSA-N 424.501 2.155 0 1 HEAF Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCC2)CC1 71294279 YIKZSHOVCXXIBY-UHFFFAOYSA-N 413.540 2.426 0 1 HEAF COc1cc(OC)nc([C@H](OC)c2ccccc2NS(=O)(=O)C(F)(F)F)n1 103181122 KNBQSVNKMRLHHL-CYBMUJFWSA-N 407.370 2.491 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1[C@H](O)[C@@H]3O 118924277 COCMFMBNEAMQMA-ZGZKPZGFSA-N 424.578 2.420 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(C)c4-n4ccnn4)C[C@H]3C2)n1 147023360 WXOJFPCRSFMRTM-ROUUACIJSA-N 403.490 2.191 0 1 HEAF CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]21 169294213 TUZYXOIXSAXUGO-DDXQYEAGSA-N 424.534 2.440 0 1 HEAF CCOc1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1 200529135 PCNUGCNYROAAGW-UHFFFAOYSA-N 416.865 2.241 0 1 HEAF C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 212165874 UYLVAELNTHKHTI-GFCCVEGCSA-N 402.451 2.191 0 1 HEAF CCCCNC(=O)NCC(=O)NC[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 299804864 MJLVWHQLOVTJQU-VJHCBXJLSA-N 409.527 2.197 0 1 HEAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c[nH]c(=N)[nH]c-4n3)CC2)cc1 586955246 NRKRESWXNUHZBZ-UHFFFAOYSA-N 400.508 2.409 0 1 HEAF O=C(NCc1ccccn1)c1coc(CCNCCc2nc3cccc(F)c3[nH]2)n1 1857558451 FJYGLVAUCJUGBZ-UHFFFAOYSA-N 408.437 2.390 0 1 HEAF CCCCN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F 1857647418 SYWNTEFKVXWQNO-LJQANCHMSA-N 422.411 2.386 0 1 HEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1)C(C)C 1857774188 WCJCIRTWGHATEO-WTOYTKOKSA-N 423.561 2.480 0 1 HEAF NCc1nnn(Cc2ccccc2)c1N/C=C\[C@H]1[C@@H](CN)N=NN1Cc1ccccc1 1911577342 YYUVPYOXSFKEDN-IKNWPVSRSA-N 417.521 2.290 0 1 HEAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NC(=O)Cc2cccc(OC)c2)CN(C)C(=O)C1 2356299003 QDBQTEQHAHNBSR-RBUKOAKNSA-N 417.550 2.240 0 1 HEAF COc1cc(O)c2c(c1Cl)C=CC[C@H](O)[C@H](O)[C@@H](O)CCC[C@H](C)OC2=O 2356803580 XGLNDLGMFSZWKZ-CNNMYCQVSA-N 400.855 2.269 0 1 HEAF COC(=O)[C@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 96020391 KPCXRDKNDWUPBT-QGZVFWFLSA-N 400.928 2.272 0 3 HEAF CCc1c(C(=O)C(N)=O)c2c(N(CC(=O)O)C(C)=O)cccc2n1Cc1ccccc1 13605138 BZXFMMAFOIGPAJ-UHFFFAOYSA-N 421.453 2.358 0 1 HEAF COc1ccc2cc([C@H](C)C(=O)OCCOC(=O)CN3CCN(C)CC3)ccc2c1 19364421 MEKYQMPTRCLVHZ-KRWDZBQOSA-N 414.502 2.286 0 1 HEAF O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)N1CCC[C@@H]2CCCC[C@H]21 20530415 WYYJZKFHHNXXBN-HNAYVOBHSA-N 417.531 2.378 0 1 HEAF O=S1(=O)N=C(Nc2ccccc2N2CCOCC2)Nc2c(O)cc(Cl)cc21 28822736 KDQXEGUZGISBSA-UHFFFAOYSA-N 408.867 2.465 0 1 HEAF CCc1cc(Br)ccc1S(=O)(=O)NC[C@H](O)CN1C[C@@H](C)C[C@H]1C 58509658 KAXSUUHPVKUEOE-ZENOOKHLSA-N 419.385 2.381 0 1 HEAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 72178411 HHNPONZVJDCJLM-BDHVOXNPSA-N 404.890 2.323 0 1 HEAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccccc1)N1CCCCC1 95880258 IAMFNLRBIJHNOQ-LBVMUVSTSA-N 407.514 2.025 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95905405 UWUYFIXOXMAJDQ-SQNIBIBYSA-N 422.526 2.408 0 1 HEAF CN1CCN(C(=O)Cn2nc(N)c3c(C(F)(F)F)cc(-c4ccccc4)nc32)CC1 96934519 RCUGMYVVIMHOGN-UHFFFAOYSA-N 418.423 2.473 0 1 HEAF CC(C)(O)CNc1ncc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CC2)n1 101584548 RAEOZLURXVVRLY-JXWYEAFISA-N 400.523 2.206 0 1 HEAF O=C(O)CNC(=O)c1c(O)c(Br)cc2c1ncn2Cc1ccccc1 103265011 FAZKYZZMYJHLOX-UHFFFAOYSA-N 404.220 2.367 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC[C@@H]3CCCO3)c2c1=O 115626103 FTYDWTWTNUBGLL-SFHVURJKSA-N 421.501 2.423 0 1 HEAF O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@H](O)CC2)C1 149216925 CCHFRFSOBRKIOZ-GASCZTMLSA-N 423.439 2.164 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccnc4Br)C[C@H]3C2)n1 167019203 BMAOXYHBUDXNQG-OKILXGFUSA-N 402.296 2.459 0 1 HEAF COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4ncc(C)s4)C[C@H]3C)nc21 473247924 JQQRLDARMNMUCR-GFCCVEGCSA-N 424.534 2.174 0 1 HEAF O=C(c1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1)N1CCN(CCO)CC1 586898989 PRTXYJNWJBZPIQ-UHFFFAOYSA-N 406.486 2.099 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cccc(C(=O)OC)c3[nH]2)c1 587230481 GZOVLAOTIQSCML-UHFFFAOYSA-N 424.457 2.297 0 1 HEAF Cc1c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cnn1C 1857611050 QWVIXWBIZXRKRL-UHFFFAOYSA-N 409.519 2.324 0 1 HEAF Cn1c(CN[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@@H]2O)nc2ccccc21 2356286613 HWWYVRSNQLTWEJ-PNYIKSMMSA-N 406.408 2.355 0 1 HEAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@]2(O)C(=O)CO)C1 2356425419 MDDVHTRSSUZFBL-VHEGYIPKSA-N 408.535 2.224 0 1 HEAF CC(=O)N1CCN(c2ccc3[nH]c(=O)c(CSCc4ccccc4)nc3n2)CC1 766731 PCNWYYQLTLAQEB-UHFFFAOYSA-N 409.515 2.420 0 1 HEAF Cc1[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1C 64541131 VHCQVZZGWBCAFL-QGZVFWFLSA-N 412.925 2.447 0 1 HEAF Cc1nc([C@@](C)(CO)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1 146277092 BVXIXFYEEHYVPR-MRXNPFEDSA-N 400.357 2.229 0 1 HEAF Cc1ncc2c(-c3nnc4c(n3)NC(=O)C4(C)C)nn(Cc3ccccc3F)c2n1 205093245 CXMUHKCJGRZCPW-UHFFFAOYSA-N 404.409 2.404 0 1 HEAF Cc1ccc2c(c1)CCN2CC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)C(C)C)CC1 261104636 HEVCEZCUIRMLFE-UAPYVXQJSA-N 407.580 2.360 0 1 HEAF O=S(=O)(NCCc1nc2cncc(Br)c2[nH]1)c1ccc(Cl)nc1 586942307 JLJYDXXUPPTIOG-UHFFFAOYSA-N 416.688 2.290 0 1 HEAF O=S(=O)(NCc1nc2cnc(Cl)[nH]c-2n1)c1ccc(Br)s1 586943151 VNBSPDFXKVAGOO-UHFFFAOYSA-N 408.690 2.260 0 1 HEAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(O)nncc4[nH]3)cc2)cc1 586944513 LFFHVDGIUJIVPK-UHFFFAOYSA-N 423.454 2.407 0 1 HEAF COCCN1C(=O)CC[C@H](c2nc3c(O)nc(N)nc3[nH]2)[C@H]1c1ccccc1Cl 587063272 SEQSOQSTXKZGBY-XHDPSFHLSA-N 416.869 2.388 0 1 HEAF CS(=O)(=O)c1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772587202 ZSQDUTTYOZJDEM-UHFFFAOYSA-N 410.503 2.389 0 1 HEAF CC(C)c1cn2cccc(C(=O)NCC3CCN(CC4(O)CCOCC4)CC3)c2n1 1857753982 FQXMKRKLRPHQMF-UHFFFAOYSA-N 414.550 2.441 0 1 HEAF C[C@@H](c1ccon1)N(C)C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1 12429398 JTKRVAVQRZVPMJ-AWEZNQCLSA-N 407.492 2.311 0 3 HEAF O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccco1 2927800 GHPJWCBZTHWCLX-UHFFFAOYSA-N 404.425 2.430 0 1 HEAF COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4cccnc4)C[C@]34C=C[C@H]2O4)c(OC)c1 13147273 VCXOPFCEWQASJY-ZDXOVATRSA-N 421.453 2.020 0 1 HEAF COc1ccccc1OC1CCN(c2ccc(C(=O)NCCc3c[nH]cn3)nn2)CC1 28655385 RWWJRJJHODGALA-UHFFFAOYSA-N 422.489 2.229 0 1 HEAF CN(C(=O)CCC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 28704927 USGVMHCKEFUUML-DLBZAZTESA-N 402.520 2.128 0 1 HEAF COc1cc(Nc2nc(N)n(C(=O)c3ccc4c(c3)OCO4)n2)cc(OC)c1OC 45209912 XTJHZVRXPHYXGR-UHFFFAOYSA-N 413.390 2.047 0 1 HEAF CN1[C@@H]2CC[C@@H]1[C@@H](CO)[C@@H](OC(=O)c1ccc(I)cc1)C2 100805823 RTUZIDPBKUPAOR-TUVASFSCSA-N 401.244 2.292 0 1 HEAF COc1cc(C2=NCC(=O)N3CCc4c(cccc4N4CCOCC4)C3=C2)ccn1 149063948 DGZIIIJBAOFGFY-UHFFFAOYSA-N 404.470 2.155 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CC[C@H](C)O 169337628 CNEADBPJIPHAPD-HZUSJRKQSA-N 403.475 2.060 0 1 HEAF Cc1cn(C)c2cccc(OCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)c12 218920663 FQQVYCLWFXTPCF-FQEVSTJZSA-N 407.514 2.401 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@@H](O)C(=O)c1ccccc12 587835447 WSIHKVFYWLDUFA-WFDYNTDMSA-N 404.235 2.492 0 1 HEAF COC(=O)[C@@H]1CC[C@]2(C[C@H]1C(=O)OC)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962772584 WMYYMSSJLRPZDP-PITQQHRWSA-N 413.392 2.290 0 1 HEAF C[C@@H]1C[C@]2(c3ccsc3S1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963209364 WEQOZFFBOLSYGS-FSTCNJTKSA-N 400.529 2.357 0 1 HEAF CCn1cc([C@@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c2ccccc21 963218652 IRNBMNLKDBUAGN-YDHSSHFGSA-N 403.486 2.406 0 1 HEAF O=C1N(CCO)c2cccc(F)c2C12CCN(c1nc(O)c3c(n1)CCCC3)CC2 1857613665 DWXBRPPQEBUSHN-UHFFFAOYSA-N 412.465 2.077 0 1 HEAF COc1ccc(-c2ncc3c(c2F)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)cn1 1857772023 LTPHDFADTLLZOP-UHFFFAOYSA-N 419.460 2.312 0 1 HEAF O=C(Nc1cccc(O)c1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccccn2)nn1 2356298647 QVFYBKSOGAHNBZ-VDZJLULYSA-N 404.474 2.395 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)COc1ccc(Cl)cc1 61904370 PASYPMOCKFPWOI-LJQANCHMSA-N 422.890 2.215 0 3 HEAF CCCCC(=O)N(C)c1c(CC)nc2c(OCC(=O)N3CCOCC3)cccn12 61925590 JKFNVXYQJXQAPF-UHFFFAOYSA-N 402.495 2.287 0 3 HEAF O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(OC[C@H](O)Cn2nnc3ccccc32)cc1 4400015 QJIPYNXWAJDKAR-NEWSRXKRSA-N 418.453 2.327 0 1 HEAF CCCCNS(=O)(=O)c1ccc(-n2nc(C(=O)O)c3c2-c2cn[nH]c2CC3)cc1 14945841 BPPFDBLQQKRYJL-UHFFFAOYSA-N 415.475 2.138 0 1 HEAF C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O 29571582 ZQEUYWFUMYARGJ-CWFSZBLJSA-N 410.470 2.261 0 1 HEAF COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(C)cc2)cc1 45283659 CFTNVBRVUMZWLO-IBGZPJMESA-N 403.504 2.489 0 1 HEAF COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)C[C@H]3C)n2)cc(OC)c1OC 64447299 RVWJCSFZCNKORI-VXGBXAGGSA-N 402.451 2.441 0 1 HEAF N[C@@H](CC(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1)Cc1cc(F)c(F)cc1F 71340645 NDXWIKOTNHQVIG-MRXNPFEDSA-N 423.410 2.374 0 1 HEAF CCC1(CC)C(=O)NCCN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146287971 GWYYOYACUCCDQV-UHFFFAOYSA-N 422.476 2.457 0 1 HEAF C/C=C1/CN2CC[C@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@H]1[C@@]4(C(=O)OC)[C@@H](OC(C)=O)O2 195466583 FCGKYGRIKFLOBO-MBZLKNHTSA-N 424.497 2.203 0 1 HEAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2)C(=N)N)[C@H]1NC(C)=O 299834505 JMLAIPASNFVHQB-XUVXKRRUSA-N 416.522 2.244 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587763708 LOAJUJIJRXXZOS-MGNBDDOMSA-N 424.270 2.232 0 1 HEAF CNC(=C[C@]1(c2cccnc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)NC 962693791 AZKMNXVTGNUOAI-VQIMIIECSA-N 424.398 2.362 0 1 HEAF CN(C)[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]21CCC(=O)NCCN1CCOCC1 2356861990 UVTFDAFXYRZZNG-JFSTXAPLSA-N 409.615 2.113 0 1 HEAF COC(=O)[C@H]1CCCCN1C(=O)CC[C@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1 14992983 MAWSXPJSDSLZBH-VGSWGCGISA-N 420.481 2.360 0 1 HEAF CN1C(=O)N(C[C@@H](COc2ccc(-c3cccnc3)cc2)N(O)C=O)C(=O)C1(C)C 29338056 ADMHVXMYTVXKSZ-KRWDZBQOSA-N 412.446 2.016 0 1 HEAF CS(=O)(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1 43019255 PLRSUUQLLMYQQS-ABAIWWIYSA-N 410.421 2.492 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)OCCN(C)C)cs2)c1 82083841 YBPPDCSMDAAFEX-GFCCVEGCSA-N 407.492 2.050 0 1 HEAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)CCN2)c1ccncc1 82204765 JAEVFGHLGJZNED-UHFFFAOYSA-N 413.437 2.284 0 1 HEAF [O-][n+]1nc2c(I)cnn2c2cc(NCc3ccco3)ccc21 95603300 PFFDKXPXULOGPA-UHFFFAOYSA-N 407.171 2.326 0 1 HEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95708982 YITMNDQIPQOVGR-ZBUQYMCUSA-N 424.563 2.357 0 1 HEAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1c2ccccc2C[C@H]1c1ccccc1 146990753 IKSKOOSCNNMHJL-FQEVSTJZSA-N 416.481 2.480 0 1 HEAF Cc1nc(CNc2cc(OC[C@H]3C[C@@H]3c3ccn(C)n3)nn(C)c2=O)sc1C 221916358 AREHIXRCTUVZCS-KGLIPLIRSA-N 400.508 2.382 0 1 HEAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261175823 UVEHFXJWIQCNDD-IYARVYRRSA-N 401.555 2.359 0 1 HEAF COC(=O)[C@@H]1C(=O)C[C@]2(C[C@@H]1C)N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962698345 GYJDBKNIAGMOPQ-FUGKNTFFSA-N 417.355 2.427 0 1 HEAF Cc1ccc(-n2cc(-c3ccc(NS(=O)(=O)c4cnc(O)nc4O)cc3)nn2)cc1 1857548121 JNAVCYSKVAZFGV-UHFFFAOYSA-N 424.442 2.245 0 1 HEAF CC1=C[C@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356307800 TWPUWTBJFJDLSL-XHSDSOJGSA-N 407.540 2.416 0 1 HEAF CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(Cl)c2)N1C 2356732105 XZILMXAXOBURBI-SBHAEUEKSA-N 420.985 2.362 0 1 HEAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN(C)CCN(C)C)cc1 2356834532 KCDDISLAUDDFRP-KCZVDYSFSA-N 415.582 2.215 0 1 HEAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1c[nH]cn1)C(c1ccccc1)c1ccccc1 28563235 DTKKOJSKILEEPJ-RBBKRZOGSA-N 417.513 2.176 0 1 HEAF Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2Cl)n(C)c1=O 28872440 JLBYLAASMLPWNM-UHFFFAOYSA-N 424.288 2.030 0 1 HEAF Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCNCC2)c2nc[nH]c2n1 84655140 YWYXRVPWBYIKCG-UHFFFAOYSA-N 408.510 2.405 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 95797548 KVCHIEMZKOCUPX-SOLBZPMBSA-N 407.308 2.137 0 1 HEAF CC1(C)C[C@H](C(N)=O)N(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C1 146150013 GVEPGDZAQOFWPS-OAHLLOKOSA-N 408.449 2.052 0 1 HEAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)Cc4ccccn4)cc23)c1 204698835 XQGCVSFSGPTBNG-UHFFFAOYSA-N 407.455 2.454 0 1 HEAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H]([C@H](O)C(=O)[C@@H](C)[C@]23CC[C@@]2(COC(=O)C2)O3)C1(C)C 238773213 LSYHAUOKGXESQV-FKEBNNEMSA-N 408.491 2.175 0 1 HEAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(C=C(c3ccccc3)Nn3cnnc32)N1 963237214 WZKNFRYVYMONTP-WMZHIEFXSA-N 410.437 2.267 0 1 HEAF CN1CC[C@H](c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1 1772618900 MGYQJWDGTMGQPB-FCHUYYIVSA-N 423.557 2.020 0 1 HEAF COC(=O)C=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 2356711104 JAGNFEYYASZAOT-AOWNQLHBSA-N 404.459 2.244 0 1 HEAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccoc1 772055 PFOXXWIZJYMBAC-PKOBYXMFSA-N 403.866 2.473 0 1 HEAF NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4)c(=S)[nH]c3c2)CC1 3631061 ZSZFZNPZZPNIFV-UHFFFAOYSA-N 422.510 2.445 0 1 HEAF COC(=O)C[C@@]12CCCN3C(=O)C[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@@H]32 13430692 MIDSBIVXGJTPQN-FJTGNWTPSA-N 412.486 2.406 0 1 HEAF CC[C@]1(C)O[C@]2(OC[C@@H](CO)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 28522496 SPYVFEBIRQIAQN-XPGWFJOJSA-N 412.504 2.487 0 1 HEAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@@H](C)[C@@H]3CCC[C@H](OC)C3)n2)CC1 82204177 OQPBBYAGCVKPQF-OTWHNJEPSA-N 419.570 2.476 0 1 HEAF C[C@H](CC(=O)O)N1Cc2ccc(NC(=O)c3cccc(N4CCNCC4)c3)cc2C1=O 96911146 QEKPMKQPIREDJE-OAHLLOKOSA-N 422.485 2.168 0 1 HEAF CS(=O)(=O)N1C[C@@H]2C(c3ccc(Br)cc3)[C@@H](C1)N2CC(F)(F)F 100087817 YILSEUTWDHARNC-VXGBXAGGSA-N 413.259 2.423 0 1 HEAF COC(=O)c1cc(Br)cnc1N1CCC(N[C@H]2CCC[C@H](O)C2)CC1 169303556 JBHZRUGDBNFWSA-GJZGRUSLSA-N 412.328 2.493 0 1 HEAF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCS(=O)(=O)CC1 201227789 MFJIREKODWHOPB-QFIPXVFZSA-N 422.510 2.321 0 1 HEAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(C(N)=O)cc4[nH]3)cccc12 586942632 YJYLQSGPPAPEKP-UHFFFAOYSA-N 423.498 2.360 0 1 HEAF COc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1C 587184510 ALKOEXBLLIHFSX-UHFFFAOYSA-N 412.187 2.428 0 1 HEAF Cc1nc2n(c(=O)c1CCN1CCN(c3ncnc4sccc34)CC1)CCCC2 1772577807 OHSHVZPWRGUHCW-UHFFFAOYSA-N 410.547 2.257 0 1 HEAF COc1ccc(NC[C@H](O)CN2CCN(c3cccc4c3CCC(=O)N4)CC2)cc1 1857586204 XUZQONLRTXMMEL-SFHVURJKSA-N 410.518 2.175 0 1 HEAF C[C@]1(CNC(=O)c2ccc(-c3ccc(Br)cc3)cc2)NC(=O)NC1=O 87613062 UHQZNHJOCKDBJA-GOSISDBHSA-N 402.248 2.444 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(OC)c1 113656662 CBZXJHNIGVYMNJ-IBGZPJMESA-N 424.379 2.338 0 1 HEAF C#CCN(Cc1ccc(C#N)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140408892 JNTNQORFTCKDOM-QFIPXVFZSA-N 407.424 2.451 0 1 HEAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1cccs1 169308577 MHIFJQGGWYMHDA-DXJKTPMSSA-N 408.520 2.465 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 253664817 GJYCQHGTXMVIBG-HAGHYFMRSA-N 406.461 2.430 0 1 HEAF COc1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2n1 586941622 CVHDQFWCKDDOQO-UHFFFAOYSA-N 403.283 2.269 0 1 HEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cccc(S(=O)(=O)N(C)C)c3[nH]1)C2 587247007 LDHIMOVKWKXPOE-FQEVSTJZSA-N 400.504 2.165 0 1 HEAF Cn1cc(-c2cc[n+]([O-])cc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1 1772610472 JKZKMTHMOLQVNI-QPJJXVBHSA-N 419.485 2.205 0 1 HEAF CCN1CCC(Nc2nc(N3CCOCC3)nc3cc(OC)c(OC)cc23)CC1 1772630511 AUGGZTSGLVEWLK-UHFFFAOYSA-N 401.511 2.380 0 1 HEAF NCc1nnn(Cc2ccccc2)c1N/C=C\[C@H]1[C@H](CN)N=NN1Cc1ccccc1 1911577341 YYUVPYOXSFKEDN-FJCXHAQZSA-N 417.521 2.290 0 1 HEAF CC[C@@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]21 15449309 TUZYXOIXSAXUGO-LQRBKREBSA-N 424.534 2.440 0 3 HEAF in-man O=C(CSc1nc2n(-c3cccc(Cl)c3)[nH]cc-2c(=O)n1)NC[C@H]1CCCO1 103779978 MPPXZWMQIKKJLE-CYBMUJFWSA-N 419.894 2.101 0 3 HEAF O=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1 169305062 FPVHEBCWUUBXBQ-IRXDYDNUSA-N 412.515 2.055 0 3 HEAF C[C@H](Cc1ccc2c(c1)OCO2)CN1CCn2c(nnc2C(=O)N2CCCCC2)C1 205218245 VLKLORCSKICUAJ-MRXNPFEDSA-N 411.506 2.327 0 3 HEAF O=C(O)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)C(=O)CF 3994276 KDLZERMQDKGOFF-LPHOPBHVSA-N 416.405 2.152 0 1 HEAF Cc1ccc2nc(CN3CCN(Cc4ccc5c(N)ncnc5c4)C(=O)C3)[nH]c2c1 13439843 RJTCYARNUWJSCC-UHFFFAOYSA-N 401.474 2.241 0 1 HEAF O=C(N[C@H]1CCOc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21 40955741 XMPBXUZPAWNGDE-SFHVURJKSA-N 422.485 2.217 0 1 HEAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCOCC2)cc1 43526758 IVPDLCMZPNGMEF-LVCYWYKZSA-N 417.623 2.082 0 1 HEAF biogenic CCC[C@@H](C)N1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 84725010 FJJPXOYZZFODOI-NQIIRXRSSA-N 400.567 2.229 0 1 HEAF COC(=O)N1c2ccc(OC)cc2[C@]23CCN4C(=O)C=C[C@]45CC[C@]12[C@@H](C5)C(=O)O3 85995713 LWYNGDLSBSXGBG-NRVXSKMLSA-N 410.426 2.114 0 1 HEAF Cc1nc(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)s1 100287545 HLBNCWUHTNBQFH-CVEARBPZSA-N 403.479 2.412 0 1 HEAF CC1=C[C@@]2(CC[C@@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 100665417 NVXCKUGWJKKKMW-JYZZCPHSSA-N 409.482 2.198 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 195379077 MJPYLTDWDGPCEF-IPZZXCBHSA-N 413.905 2.186 0 1 HEAF CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]2N=C(c3ccccc3)O[C@H]12 299815828 IJALMPVDHVOPOK-MGTIRKQDSA-N 408.454 2.218 0 1 HEAF CN1CCN(S(=O)(=O)c2ccc(-n3nc4cc3Oc3ccc(F)cc3-4)nc2)CC1 587875825 NQYMEULRWHZPLA-UHFFFAOYSA-N 415.450 2.115 0 1 HEAF CCOC(=O)C1(NC(=O)OC(C)(C)C)CC2(C1)NCCc1nc3ccccn3c12 962985673 QRKGQWBNVBXCJD-UHFFFAOYSA-N 400.479 2.296 0 1 HEAF CCN=c1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2[nH]1 1857576692 LXRKIRGIHYIFJW-UHFFFAOYSA-N 424.574 2.114 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3CCN2CCO)OCCO4)cc(OC)c1OC 1857630024 YCLWBEKJKYDLRH-OAQYLSRUSA-N 401.459 2.423 0 1 HEAF O=C(NCCCC[C@H](CO)NC(=O)c1c(O)cccc1F)c1c(O)cccc1F 2356811542 BFDDAVJOBQLIER-GFCCVEGCSA-N 408.401 2.067 0 1 HEAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@H](O)CC(=O)O)CC2)[C@H](N2CC=NC2)C[C@H]1O 2356842721 MXMOXBXZSDJSGJ-QWEJZQJCSA-N 423.598 2.403 0 1 HEAF O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(c2cccc(Cl)c2)CC1 101958179 MJPYLTDWDGPCEF-SLUIBLPYSA-N 413.905 2.186 0 3 HEAF CC(=O)Oc1cc(C=O)cc(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1C=O 1487419 MAAWYCFLRIXFOO-UHFFFAOYSA-N 412.350 2.319 0 1 HEAF NC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccccc32)C2=C(CCOC2=O)O1 2124555 ZFEMUSUZEGYWTE-QHCPKHFHSA-N 418.405 2.021 0 1 HEAF biogenic CC1(C)C[C@@]2(S(=O)(=O)c3ccccc3)ON1C[C@@H]2S(=O)(=O)c1ccccc1 5741677 WNKIKVQPEYSMBN-HKUYNNGSSA-N 407.513 2.429 0 1 HEAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(N)n3S(=O)(=O)C(C)C)cc1 28963472 WFVCIFSQGUOCOR-UHFFFAOYSA-N 408.505 2.314 0 1 HEAF CN(C)C(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1 42921557 QNLRIICTRHHTHA-AWEZNQCLSA-N 415.519 2.089 0 1 HEAF COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)CN)C2(C)C)c2ncccc2c1 45495891 AOONPRNLKHTSCP-OAHLLOKOSA-N 413.522 2.190 0 1 HEAF CN(C)CCOCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081566 UHFYIERQHMXDSL-OAHLLOKOSA-N 421.519 2.377 0 1 HEAF O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12 96270695 CDQXYOYHHLAARJ-DOMZBBRYSA-N 408.441 2.217 0 1 HEAF O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1ccco1 100282532 MVQFQNOUKRHRKK-QZTJIDSGSA-N 416.861 2.217 0 1 HEAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(NCCO)nc1C1CCCC1 101585215 RISVWPNEPKGDDF-HMWBLVHPSA-N 400.523 2.208 0 1 HEAF Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3(CO)CC3)c2n1 169704263 PZGCHNDBATUPDX-QGZVFWFLSA-N 410.453 2.168 0 1 HEAF Cc1nc(C)n(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1 169707899 ZHVIGMVPQCHGMA-UHFFFAOYSA-N 418.461 2.485 0 1 HEAF C/C=C\C(=O)OC[C@H](COC(=O)/C=C/C)Cn1cnc2c(NC)nc(Cl)nc21 299812611 VOWCBSDGDUKSBR-FCOJBTDHSA-N 407.858 2.376 0 1 HEAF Oc1nc(O)c(I)c(-c2nc3cc(F)c(F)c(F)c3[nH]2)n1 587181873 GOKQOZGUDIBNJU-UHFFFAOYSA-N 408.077 2.453 0 1 HEAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)N[C@H]1CCS(=O)(=O)C1 587863472 AHWPTMMOWIHXCS-JTQLQIEISA-N 403.382 2.322 0 1 HEAF O=C1N=C(c2ccccc2)NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 1857646130 LXRXZAQNGXFUQL-UHFFFAOYSA-N 403.891 2.440 0 1 HEAF COc1cc2c(c(OC)c1OC)C1=C([C@H](NC(C)=O)CC2)[C@@H]2C(=O)[C@@H](OC)C[C@@H]12 2356519975 UTWFIKRIUUJAFL-MOROJQBDSA-N 401.459 2.151 0 1 HEAF Cc1cccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CCc2ccccc2)c1 61907689 UVLKJRKNOSDOTL-OAQYLSRUSA-N 400.500 2.424 0 3 HEAF Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)nc(C)n1 12648368 IPRZXPRUTJAQOJ-BZUPMSHVSA-N 424.482 2.206 0 1 HEAF COc1cccc(OC)c1OC(=O)[C@@H](CN1CCSCC1)N1CCSCC1 23247546 IYMZZXUHYFERHE-OAHLLOKOSA-N 412.577 2.075 0 1 HEAF COCCOc1cc(C)c2c(c1C)[C@H](O)[C@H]([C@@H](C)C(=O)N1CCN(C)CC1)CC2 25204796 XENMHGKYQJRZGQ-GTCCEBARSA-N 404.551 2.335 0 1 HEAF biogenic C[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21 28899631 TYVIBVCYDWBTNJ-ORAYPTAESA-N 412.877 2.051 0 1 HEAF COc1cc([C@@]23OC[C@@H](Cc4cc5c(cc42)OCO5)[C@H]3CO)cc(OC)c1OC 135997053 QJUAJRMLIMHQCQ-GGRMYQCBSA-N 400.427 2.496 0 1 HEAF Cc1ccc([C@H](C)Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 205047832 LJPJQDNRSMCNMI-PFSWGADMSA-N 418.461 2.360 0 1 HEAF CC(C)[C@@H]1C[C@@H](O)[C@]2(C)[C@@H](O)CC[C@@](O)(COC(=O)/C=C/c3ccccc3)[C@H]2[C@@H]1O 238767461 OQYXNMAUHPTYLJ-LVXBYTEESA-N 418.530 2.149 0 1 HEAF CC[C@](O)(C(=O)O)c1cc2n(c(=O)c1COC(C)=O)Cc1cc3c(C)cccc3nc1-2 238788527 OTIUEIVRDBSCAY-HSZRJFAPSA-N 422.437 2.479 0 1 HEAF CC(=O)OCC1=C2[C@H](C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H]2OC(C)=O)OC1=O 2356392182 SAEWGKBOZNEEPM-NEWSRXKRSA-N 406.431 2.321 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CC1CCCC1 61904827 RLTBSYDPGAVETK-GOSISDBHSA-N 400.447 2.341 0 3 HEAF CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 3824141 PVNQAXDNDZYXIW-SFHVURJKSA-N 421.457 2.062 0 1 HEAF in-vivo O=C(NC[C@H]1CN(c2ccc(C3CCS(=O)CC3)c(F)c2)C(=O)O1)C(F)F 6525206 KLMWQFNKIMAGIG-ASWYDLKTSA-N 404.410 2.158 0 1 HEAF CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccccc2)n(CCCC)c1=O 28234691 BEHVPLWXLUZLLY-UHFFFAOYSA-N 404.492 2.197 0 1 HEAF C[C@@H](N)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 28457259 SITYGFXQJCDTHQ-NEPJUHHUSA-N 412.421 2.102 0 1 HEAF O=C(NC[C@H]1CCCO1)C1CCN(C2CCN(C(=O)c3cccc(F)c3)CC2)CC1 39353980 CMQBWRTWJRVHSJ-OAQYLSRUSA-N 417.525 2.438 0 1 HEAF O=C(O)COC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)[C@H]3COc4ccccc4O3)[C@H](O)C[C@H]2C1 40440096 CYPQCCPQZVJCLD-AJHHESCASA-N 416.470 2.178 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2cccs2)[C@@]2(C)CC[C@@H]1C2 40786716 MHIFJQGGWYMHDA-DOZLITRISA-N 408.520 2.465 0 1 HEAF CN(C)C(=O)C(=O)N(C)c1cc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12 45286042 WWUWVEGTBIZBFG-UHFFFAOYSA-N 424.432 2.061 0 1 HEAF O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3CC[C@H](C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1 103241123 XTJBCFNMRKMFGP-KVPLUYHFSA-N 413.499 2.376 0 1 HEAF Cn1cc(S(=O)(=O)NCCOc2cccc([C@H](CN)Cc3ccccc3)c2)cn1 114259803 MZBQASAPYIATSP-IBGZPJMESA-N 414.531 2.062 0 1 HEAF Cn1ccnc1-c1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1 218919854 LRUSRUIYLHEVPD-HXUWFJFHSA-N 420.513 2.001 0 1 HEAF Cn1cncc1C(=O)Nc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 219728772 JPOGNNUFNZPYTC-FQEVSTJZSA-N 406.486 2.470 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 257616046 WXCVDEUJZBRYIT-GAXWTDAPSA-N 403.475 2.060 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(N)=O)cc2[nH]1 586946917 VSQWRJNMNFFCGQ-CQSZACIVSA-N 414.487 2.095 0 1 HEAF Oc1cc(O)nc(SCc2nc3cc(I)cnc3[nH]2)n1 586967102 UTIOSQKIPFPAIS-UHFFFAOYSA-N 401.189 2.056 0 1 HEAF O=C(c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)N1CCN(CCO)CC1 587006756 OFOXFBFBVBPBOD-UHFFFAOYSA-N 419.279 2.336 0 1 HEAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1cccc(C2=NC(C)(C)CO2)c1 587935672 PHYFIIYZXOZFSM-UHFFFAOYSA-N 416.430 2.304 0 1 HEAF Cc1ccc(COC(=O)N2C[C@H]3[C@H](CNC(=O)c4ccc5nc(O)oc5c4)[C@H]3C2)nc1 1857631172 JRBSTKWFQIPCFS-OSYLJGHBSA-N 422.441 2.481 0 1 HEAF C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]1NC(=O)C1CC1 2356289172 QWCQLCLDSWKAIG-VWPQPMDRSA-N 414.527 2.468 0 1 HEAF COCC(=O)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccccc4)cc3C(=O)N2C1 2356808829 AKLXYAXCDICQQK-XLIONFOSSA-N 405.454 2.155 0 1 HEAF COCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1 4661161 XKBWEVAXVUKDHL-UHFFFAOYSA-N 421.357 2.441 0 3 HEAF Cc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)sc2c1 12469370 MVKLMVFOABMTJV-LBPRGKRZSA-N 405.505 2.367 0 3 HEAF Cc1nc2c(C)cccn2c1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 1804201 MRNBUTMBGAILQC-AZUAARDMSA-N 418.497 2.464 0 1 HEAF C(CCCCc1nnc(N2CCOCC2)o1)CCCc1nnc(N2CCOCC2)o1 5848193 UUMDYLZGADOCMC-UHFFFAOYSA-N 420.514 2.252 0 1 HEAF Cc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)C[C@@H]2C)c1 13139538 RKSMZQZHMREODG-JIGHVEHSSA-N 407.514 2.229 0 1 HEAF Cc1ccc(S(=O)(=O)N2Cc3ncn(Cc4ccccc4)c3C[C@@H]2C(=O)O)cc1 13446631 YRYUADZHVHGJRZ-HXUWFJFHSA-N 411.483 2.440 0 1 HEAF O=C(O)Cn1c(=O)c2sccc2n(Cc2ccc(Br)cc2F)c1=O 13649908 YQHLGDPJHWYADO-UHFFFAOYSA-N 413.224 2.259 0 1 HEAF O=C1CN(CCN2CCOCC2)C(=O)CN1CCC(c1ccccc1)c1ccccc1 28472608 CTLBITHOJFSNHX-UHFFFAOYSA-N 421.541 2.212 0 1 HEAF C[C@@H](C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3 35087398 BPEXEDGEGUHCBA-BYOMNDQOSA-N 412.530 2.260 0 1 HEAF NS(=O)(=O)c1ccc(N2N=C(c3nnc(O)o3)C[C@H]2c2ccc(Cl)cc2)cc1 73139379 BVAUVUMBYSNGFP-HNNXBMFYSA-N 419.850 2.432 0 1 HEAF O=C(C1CCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1 95871768 JJPZOJMKKGXNLF-SFTDATJTSA-N 405.498 2.453 0 1 HEAF CCOC(=O)c1cn(C[C@H](O)Cn2cncn2)c2c(Cl)cc(Cl)cc2c1=O 96908851 UVCDTBROJSXVKB-NSHDSACASA-N 411.245 2.138 0 1 HEAF O=C1[C@@H]2[C@@H](C(=O)N1OCCN1CCN(c3cccc(Cl)c3)CC1)[C@H]1C=C[C@H]2C1 101050172 KQONSXLQFOLHMD-LNMJFAINSA-N 401.894 2.201 0 1 HEAF COc1cncc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 103102270 AITDHNKSXDGXEE-CQSZACIVSA-N 406.442 2.127 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(c4nc(C)cnc4C)C[C@@H]3C2)c1 116828006 CWCFADZNZRIIJY-QZTJIDSGSA-N 403.490 2.191 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@@]21N=C(N)N(C[C@@H]2CCCO2)C1=O 143450502 UPHWMYMEWKSHEJ-DDDLWCFWSA-N 408.502 2.221 0 1 HEAF C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CC2)C(N)=N1 207719166 NBFRITZBPLSEGT-SFHVURJKSA-N 420.441 2.146 0 1 HEAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(Cl)c(Br)cnc2[nH]1 587203821 MHZRPMMEIOPSLH-MRVPVSSYSA-N 402.680 2.453 0 1 HEAF COC(=O)CC=C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 1857624561 XIVGINHUYULOGM-KKUOALLCSA-N 402.487 2.406 0 1 HEAF CCOC(=O)C1=NO[C@@](C(=O)NCc2ccccc2)(C(=O)c2ccc(OC)cc2)C1 203474084 XAJKLQNFSQNBHW-JOCHJYFZSA-N 410.426 2.273 0 3 HEAF O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(OC[C@@H](O)Cn2nnc3ccccc32)cc1 4400014 QJIPYNXWAJDKAR-WDSOQIARSA-N 418.453 2.327 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 27437471 JGJRDMWFWQIOFQ-HLGYXVFNSA-N 414.498 2.150 0 1 HEAF Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2N)c1 27881059 GTUABTQBZONBAF-UHFFFAOYSA-N 418.519 2.329 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@@H](Cc2cccs2)NC(=O)[C@@H](N)CC(=O)O)[C@@]2(C)CC[C@@H]1C2 29404322 CJXZYZLVXBXXSU-WULQFEBVSA-N 422.547 2.335 0 1 HEAF CCOC(=O)C(=CNc1ccc(Cc2cnc(N)nc2N)cc1CC)C(=O)OCC 45302200 UCQFCBRGZSNGPL-UHFFFAOYSA-N 413.478 2.216 0 1 HEAF COC[C@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(C)C1=O 53243414 IKZGKLOVBPRCRQ-OAQYLSRUSA-N 423.513 2.417 0 1 HEAF CONC(=O)C(=O)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 103236744 LHAGWMYHEOQUKH-UHFFFAOYSA-N 400.479 2.071 0 1 HEAF C#CCN(Cc1ccccc1C#N)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 142520611 NMVIWWLETYUJCQ-QFIPXVFZSA-N 407.424 2.451 0 1 HEAF CC1(NC(=O)c2cnn3ccc(N4[C@H](CO)CC[C@@H]4c4cncc(F)c4)nc23)CC1 169288090 HHFHBMCHRPJYLX-DOTOQJQBSA-N 410.453 2.248 0 1 HEAF O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 253696954 PJULOFHLHHETAD-NXMWLWCLSA-N 423.561 2.046 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC)c(C)cc3[nH]2)[C@@H](C)O)cc1 586938748 QXPWZZQFVFQWKB-KZULUSFZSA-N 405.476 2.289 0 1 HEAF COc1ccc2c(c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(O)(O)C2=O 587821471 IJUHCBNLESEWRN-LZVRBXCZSA-N 422.250 2.252 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ccc(C(=O)C(F)(F)F)cc3)N2C(=O)[C@@H]2CCCN12 963224716 SXAGXGVIULHPGK-DZKIICNBSA-N 418.375 2.002 0 1 HEAF O=C1C(=O)N(CCN2CCN(NCc3ccccc3F)CC2)c2ccc(Cl)cc21 1772634255 DUZRFIIAHPCHDE-UHFFFAOYSA-N 416.884 2.331 0 1 HEAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34C2=C[C@@H](O[C@@H]13)[C@@H]1C[C@H](OC)[C@H]2C[C@@H]4[C@H]1[C@@H]2O 2356556799 PCBIPQCGIDTUOL-BCIUHGHMSA-N 419.562 2.063 0 1 HEAF CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(S(C)(=O)=O)cc1)C2 12479740 ZZIGVTYRHFWTPS-WMLDXEAASA-N 406.504 2.373 0 3 HEAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2cccc(F)c2)c1 61896900 INNYRCHLRZQMBM-NRFANRHFSA-N 418.490 2.481 0 3 HEAF C[C@H]1CN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C2CCCC2)C[C@@H](C)O1 12531132 SIVXBDUZBDVVAN-TXEJJXNPSA-N 421.505 2.111 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC1CC1 95880415 OXXJJKRWJZGJJH-YXPKMTABSA-N 421.541 2.415 0 1 HEAF CCC(=O)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21 95893708 PYQVBIPZUQPAPQ-CMKODMSKSA-N 404.463 2.100 0 1 HEAF CC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1c(C(=O)O)c(C#N)ccc21 114802524 YUXWEWQBNVEPIA-GFCCVEGCSA-N 420.421 2.340 0 1 HEAF Cc1cnc(C)c(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1 116821589 FXOPOHQZYZVMKV-IYBDPMFKSA-N 407.453 2.022 0 1 HEAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CCN(CC2CC2)CC1 146430144 FAZBKEKHYVBNST-UHFFFAOYSA-N 406.477 2.494 0 1 HEAF N[C@@H](CCCCN1[C@H](CO)CC[C@@H]1[C@@H]1c2ccc(F)cc2C[C@H]2CCCN12)C(=O)O 963111850 RRORQUBDLOZSOJ-DKBNTXJOSA-N 419.541 2.295 0 1 HEAF CCOC(=O)[C@]1([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)NCCc2ccc(O)cc21 963343425 VVAWWVOTKMZODX-VGSWGCGISA-N 418.490 2.122 0 1 HEAF N=c1nc(O)c2c(Cc3ccc(C(=O)N[C@@H]4CCCC[C@@H]4C(=O)O)cc3)c[nH]c2[nH]1 1857543831 WBBNOYZOZAGYRQ-LSDHHAIUSA-N 409.446 2.040 0 1 HEAF COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1 1857561256 MOWOSCLHTAMNBU-WBVHZDCISA-N 408.863 2.255 0 1 HEAF N=C(N)NC(=O)Cn1ccc2c(Oc3cc(CN)cc(C(F)(F)F)n3)cccc21 1857569960 RICYMNABWTZUIH-UHFFFAOYSA-N 406.368 2.316 0 1 HEAF CS[C@@H]1C(=O)N(C)[C@](Cc2ccc(OC=C[C@H](C)CO)cc2)(SC)C(=O)N1C 2356508235 SNTQEJOLEWMJOL-BOUXLOLZSA-N 424.588 2.429 0 1 HEAF C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)c1ccccc1 15937113 GEZRGGAUJFYZHW-HNNXBMFYSA-N 406.442 2.374 0 3 HEAF Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O 13678787 BUEJCBZTDZRXBI-UHFFFAOYSA-N 404.426 2.250 0 1 HEAF COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 29216170 VBLXZRJBLDJTEI-DINSCKPSSA-N 422.330 2.041 0 1 HEAF CCn1c(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)cnc1C 34342204 KVJXNCXRESCVKS-UHFFFAOYSA-N 416.507 2.337 0 1 HEAF CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccc(C)cn3)c21 35901494 RVESLZBWSIINGV-UHFFFAOYSA-N 410.526 2.282 0 1 HEAF Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)cc1 84689703 GOGGLHLMEJTXOK-ZDUSSCGKSA-N 408.505 2.004 0 1 HEAF CCS(=O)(=O)N1CCc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 95578191 XAWJUMJAOVURDU-UHFFFAOYSA-N 409.485 2.003 0 1 HEAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1 95899680 REWDXWDTTIUYLK-ICSUOEFDSA-N 402.491 2.336 0 1 HEAF O=C(CCCCNC(=O)c1nc(-c2ncc([N+](=O)[O-])s2)sc1C1CC1)NO 147367642 XPMPBGFRTRJTGX-UHFFFAOYSA-N 411.465 2.458 0 1 HEAF C[C@@](O)(CN1CCCNS1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 148387774 LDSUSSIIYRUWEK-LJQANCHMSA-N 409.458 2.364 0 1 HEAF C[C@@]1(c2cc(Br)cs2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963203075 KGMBJUBUDQAXEB-NVGCLXPQSA-N 421.320 2.255 0 1 HEAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cncnc3s1)CCNC2 1857575683 TVGYQXFKNGLCOD-UHFFFAOYSA-N 418.548 2.025 0 1 HEAF CO[C@]12C[C@@H]3[C@@H]([C@H](C)C1=CC(=O)O2)[C@H](O)C[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]31C 2356405107 HGKRNJGATSTJOF-AXUXCZSTSA-N 422.518 2.338 0 1 HEAF COc1cc(C)c(C(=O)OCc2c(OC)cc3c(c2O)C(=O)O[C@@H]3O)c(O)c1C 15149120 NYMLDQLMTURXIA-SFHVURJKSA-N 404.371 2.250 0 1 HEAF biogenic Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)N[C@@H]4CCCCNC4=O)C3)co2)cc1 82069341 ZXPPHLZEDKZGGV-QZTJIDSGSA-N 424.501 2.287 0 1 HEAF CC(C)[C@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccncc3)c2=O)N1 82206226 LTMUAVLNKFIGOP-GOSISDBHSA-N 407.474 2.221 0 1 HEAF NC(=O)c1cccc2c(NCc3cccc(OCCN4CCOCC4)c3)ncnc12 114346466 JGZMIULPQJWLGN-UHFFFAOYSA-N 407.474 2.052 0 1 HEAF N#Cc1nc(C(=O)NCC[C@H](O)C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146668347 POGJKBIAZPPFAR-KRWDZBQOSA-N 407.382 2.170 0 1 HEAF COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccnc5)C(=O)[C@@H]24)O3)c(OC)c1 169299737 VCXOPFCEWQASJY-YPIYEQTHSA-N 421.453 2.020 0 1 HEAF COc1cc2c3c(c1)O[C@](C)(c1c(C)nn(CCS(C)(=O)=O)c1C)[C@@H](C2)C3=O 587447561 CCPJZTJNNKMZLN-YWZLYKJASA-N 404.488 2.216 0 1 HEAF O=C(NCc1ccccc1)c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12 653663518 GKGKHBORZDUCBI-UHFFFAOYSA-N 402.410 2.391 0 1 HEAF CCN(CC)C(=O)[C@H]1CCC[C@H](NCc2cccc3c2OCO3)CN(C)C(=O)C1 2356314477 NZXQNKCTJRLPHP-WMZOPIPTSA-N 403.523 2.391 0 1 HEAF COCCN1C(=O)[C@H]2C[C@@H](CN2C(=O)c2ccc3c(c2)OCO3)Oc2ccccc21 2356325148 NEADMZAHBSYQTE-DOTOQJQBSA-N 410.426 2.070 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC[C@](C)(O)[C@H]3[C@]23OC(=O)C(COC(C)=O)=C13 2356425945 UCCJXVBWHJHRCN-YKISBNLNSA-N 404.459 2.221 0 1 HEAF COC(=O)C=Cc1ccc(O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1 2356524281 XWOOQJJWTAZMFU-CTNGQTDRSA-N 404.415 2.069 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@@H](O)C[C@@H](CO)C(=O)C[C@H]1OC2=O 2356714730 IIDOCTWLIASAJW-ORZBTVFISA-N 410.507 2.436 0 1 HEAF CCO[C@@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1OC(=O)c1ccccc1 2356760878 SDPCVZOIZUCYCO-ANULTFPQSA-N 412.438 2.136 0 1 HEAF COc1ccc(OC)c(-n2cnc3cc(C(=O)NCCCN4CCOCC4)ccc32)c1 20757741 QDKYKUZCWRLFBO-UHFFFAOYSA-N 424.501 2.495 0 3 HEAF CCOCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 2456182 DQUSDBVDTLMTTE-UHFFFAOYSA-N 405.314 2.063 0 1 HEAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2S(=O)(=O)C(F)(F)F 13738786 SQNFONLCAXSCLZ-RFQIPJPRSA-N 421.393 2.088 0 1 HEAF CC1=C[C@H](C[C@@](C)(O)[C@@H](O)COc2c3occc3cc3ccc(=O)oc23)OC1=O 14516860 AJEDMWQPEGCRLJ-LRAJWGHMSA-N 400.383 2.292 0 1 HEAF biogenic COc1ccc(OC)c(N(C)S(=O)(=O)c2cc(Br)cnc2N)c1 20467721 NIZFVRBYPZKISM-UHFFFAOYSA-N 402.270 2.269 0 1 HEAF CCOCOCC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27986720 GBYYUYBZZWBZIP-HSZRJFAPSA-N 422.437 2.070 0 1 HEAF COc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)[C@@H](N)CCC(=O)O)cc3o2)cc1 28712744 IUMROFKIJQCOAP-AWEZNQCLSA-N 413.382 2.272 0 1 HEAF O=C1N[C@@H](Cc2ccccc2)CN(C(=O)C2CC2)c2cn(CCC3CCNCC3)nc21 45320995 RFECNVIKVOJCOA-FQEVSTJZSA-N 421.545 2.371 0 1 HEAF CC1(C)S[C@@H](C(=O)O)[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)S1 66074589 XGKCODOSAXHQIK-MELADBBJSA-N 408.501 2.318 0 1 HEAF CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)O 82084114 ISAOFUQMXHAPCK-CYBMUJFWSA-N 413.908 2.473 0 1 HEAF COc1cc([C@H]2SCCC(=O)N2NC(=O)c2ccncc2)cc(OC)c1OC 84632054 STYDLPDAEWZNRL-LJQANCHMSA-N 403.460 2.417 0 1 HEAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OCCO)c2)cc1OC 95584260 NNTYLIGLRNLRIY-DLBZAZTESA-N 402.443 2.355 0 1 HEAF COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95676102 KHPOILJWMXIQKX-XUVXKRRUSA-N 417.506 2.340 0 1 HEAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccccc1 95676630 TXCGFGBWYOSXMX-PCCBWWKXSA-N 414.477 2.213 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)OC)O[C@@H]1CO2 95794154 KAEFHXOWIKKRGO-UWWQBHOKSA-N 419.478 2.162 0 1 HEAF CC(=O)N1CCC(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2)CC1 221657592 LFXMJVQGSYGRRL-UHFFFAOYSA-N 419.478 2.367 0 1 HEAF CCOC(=O)Cc1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1 587227759 WEXQAYSJICQLPE-UHFFFAOYSA-N 424.457 2.211 0 1 HEAF CCOC(=O)c1cn(C)nc1C(=O)c1c(CO)oc2cc(Br)cnc12 587275485 BXSKCSZEFQHAMF-UHFFFAOYSA-N 408.208 2.224 0 1 HEAF CN(C)/C=C\c1nc(O)c(Br)cc1-c1ccc2c(O)nc(O)nc2n1 587366760 QDJGZXSXMITBMK-WAYWQWQTSA-N 404.224 2.498 0 1 HEAF Oc1nc(N2CCOCC2)nc(N[C@H]2CCCNC2)c1-c1nc2ccccc2s1 1772609735 FWVSQXVRLKRCRX-ZDUSSCGKSA-N 412.519 2.459 0 1 HEAF O=C(Nc1cc2[nH]nc(OCCOC(F)F)c2cn1)N[C@H](CO)c1ccccc1 1772641142 XYIDAHADRXMOSS-CQSZACIVSA-N 407.377 2.431 0 1 HEAF CC[C@]1(C=C(O)C(=O)OC)CCCN2CC[C@@]3(C(=O)Nc4cc(OC)c(O)cc43)[C@@H]21 2356507067 VSRDFIMERYCSAX-NNWRFLSQSA-N 416.474 2.470 0 1 HEAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@@H]1O 2356530608 GYYWZYOPWBISIL-ZEJYEOBUSA-N 414.550 2.313 0 1 HEAF CCO[C@@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1 2356760881 SDPCVZOIZUCYCO-PLACYPQZSA-N 412.438 2.136 0 1 HEAF O=C1O[C@@H](CNC(=O)C(F)(F)F)CN1c1ccc(C2CCS(=O)CC2)c(F)c1 11524774 ZFDSHXFFDHRBRZ-FYARTNMISA-N 422.400 2.456 0 1 HEAF COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N(C)CCO)c3C3CC3)n2)c1 12129472 ZHTHSCFDIJVTBA-UHFFFAOYSA-N 423.473 2.288 0 1 HEAF O=C(CCn1cc(Cl)cn1)NCc1ccnc(-n2[nH]cc(-c3cccnc3)c2=O)c1 43151636 DMTRRNGKQDUYPV-UHFFFAOYSA-N 423.864 2.179 0 1 HEAF COc1cc2nc(NC[C@@H](O)CO)nc(NCc3c(F)cccc3F)c2cc1OC 82129529 NPXBUUDTJKHKPW-LLVKDONJSA-N 420.416 2.302 0 1 HEAF CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)c1 169294092 GPFBXSRBBLHNDU-DAYGRLMNSA-N 406.504 2.411 0 1 HEAF CC(=O)OCC1(n2c(=O)cc(O)n(CCc3cccc(Cl)c3)c2=O)CCCC1 169729806 ZKDYSUKXDJJGPN-UHFFFAOYSA-N 406.866 2.444 0 1 HEAF O=C1C[C@@](C(=O)O)(c2ccc3[nH]c(=O)c(=O)[nH]c3c2)Oc2c1ccc1c2CCCC1 587525498 MMKZDYGGWRSUAO-QFIPXVFZSA-N 406.394 2.041 0 1 HEAF CCN1C(=O)C[C@H](N2CCN(Cc3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)[C@H]1O 621478340 PEMZBLPUYDRCMM-QANKJYHBSA-N 401.429 2.031 0 1 HEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356504362 NVZSFKNAUBITLK-VBUZVPOUSA-N 418.530 2.184 0 1 HEAF CN1[C@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(O)cc1 2356814036 BWZADSCJESYYBL-KJXAQDMKSA-N 422.529 2.184 0 1 HEAF CCN(CCO)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C 142604534 LUEBEPGSIMTQCE-ATVHPVEESA-N 414.481 2.307 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CC[C@@H](C)O 169338683 CNEADBPJIPHAPD-KERIEZSUSA-N 403.475 2.060 0 1 HEAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 586947465 ZNGRFYFHIPIEHE-UHFFFAOYSA-N 413.547 2.008 0 1 HEAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(C(=O)OC)nc2[nH]1 586965319 NHVYCPXXNRUTGB-UHFFFAOYSA-N 412.479 2.201 0 1 HEAF Cc1c(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587030134 YUXUCJSPVSRFEP-UHFFFAOYSA-N 401.473 2.360 0 1 HEAF COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 587455073 IIXVDHBZSVWJSE-SDGJAZMMSA-N 418.442 2.209 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)CCc1ccccc1 61926472 MJFICYWHULZSLP-OAQYLSRUSA-N 400.500 2.256 0 3 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(O)cc3c1c2CCC3 26391120 UWTFQSCLPIYPEH-QHCPKHFHSA-N 404.422 2.274 0 1 HEAF CCOC[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1 40863315 CQXGRDFAMBLQBY-VOVNARLJSA-N 424.490 2.071 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)OCCOCCN2CCNCC2)cs1 82074973 ZMKDMWBEJHSSSA-UHFFFAOYSA-N 405.520 2.287 0 1 HEAF CNC[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95732661 DTSMYPYKMZUDTF-STXHMFSFSA-N 422.522 2.481 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)NC[C@H]1C 95871873 UYCGUZMTEQILNL-BIENJYKASA-N 416.478 2.021 0 1 HEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@H](SCCO)[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169358745 UHFHSHZVBZPCAR-QDVCHHSDSA-N 415.555 2.418 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 238785713 LCVDISRHEKGNOL-YPLPVFCTSA-N 406.475 2.465 0 1 HEAF Cc1c(Br)cnc2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc12 586959970 UMENDJUVSHUZFE-HNNXBMFYSA-N 411.281 2.498 0 1 HEAF CCCc1c(O)ccc2c1O[C@](c1ccc(N3CCOCC3)cc1)(C(O)O)CC2=O 587473732 BUQHBHFKQWEIDH-HSZRJFAPSA-N 413.470 2.353 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2cccnc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962761159 GTTDANQWFSAKHH-BEFAXECRSA-N 406.360 2.103 0 1 HEAF O=S(=O)(NCC1(COc2ccccc2)C[C@H](O)[C@@H](O)C1)c1ccc(Cl)cc1 2356692401 VFNXKMTVOVKRBG-ROUUACIJSA-N 411.907 2.199 0 1 HEAF COc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2cc(-c3ccccc3)nn2)cc1 2356843379 NLCDYQGPBIYMLS-NCYKPQTJSA-N 406.442 2.091 0 1 HEAF COc1cc2c(cc1OC)[C@H](C)N(C(=O)CCN1C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C1=O)CC2 2940370 IGEZAFVOCVYQQE-YGHIBTNWSA-N 424.497 2.347 0 1 HEAF C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2 3820290 KBLPHMRCKHFBJB-OLZOCXBDSA-N 403.442 2.088 0 1 HEAF in-vivo O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 4238967 PTIWGZCSIQCEMG-UHFFFAOYSA-N 410.528 2.434 0 1 HEAF CS(=O)(=O)Nc1ccc2c(c1)O[C@@H](CNCCCOc1cccc(N)c1)CC2 13775939 LJCATBRSEIHKGF-LJQANCHMSA-N 405.520 2.393 0 1 HEAF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C3CCNCC3)cc2)cc1 13863397 QPSBVVFMTSFAJY-IBGZPJMESA-N 404.488 2.093 0 1 HEAF CN1C[C@@]2(C(=O)O)C(=O)[C@@](C(=O)O)(C1)[C@@H](c1ccccc1)N(C)[C@H]2c1ccccc1 28106244 UZTWOABUVUBPJK-SGNKAXLRSA-N 408.454 2.071 0 1 HEAF COc1cccc(C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2)c1 29126043 FDHNTAUYQUCLFD-GOSISDBHSA-N 401.894 2.469 0 1 HEAF Nc1nc2c(cnn2CCCc2ccc(OCCO)cc2)c2nc(-c3ccco3)nn12 64514021 UVXNFUBZBAQNOK-UHFFFAOYSA-N 419.445 2.320 0 1 HEAF Cc1onc([C@H]2CCCNC2)c1COc1ccc(C(=O)N2CCC[C@@H]2CO)cn1 169685460 DDGDQPSVYMRUCV-DOTOQJQBSA-N 400.479 2.021 0 1 HEAF O=C(Cc1ccccc1)NCCc1nc2cc(I)cnc2[nH]1 587228034 FDUNBBKVLJQEIV-UHFFFAOYSA-N 406.227 2.464 0 1 HEAF CN1CCN(c2ccc(-n3c(O)cc(CC(=O)O)c3O)cc2Br)CC1 587936610 LIHUPNACCGWNLW-UHFFFAOYSA-N 410.268 2.030 0 1 HEAF O[C@@H]1CC[C@H](Cc2cc(COc3ccccc3)on2)O[C@H]1CNC1CCOCC1 2356287568 LQLITWLSOBIMQT-FCEUIQTBSA-N 402.491 2.473 0 1 HEAF C[C@@H]1CCCCN1C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 6893355 VTVVZYNTKBQLAD-LLVKDONJSA-N 400.884 2.236 0 3 HEAF O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(c2ccccc2Cl)CC1 250087399 QMTGJEPACBJRHG-IQGAEYHTSA-N 413.905 2.186 0 3 HEAF COC(=O)CC[C@]12C3=CCC[C@@H]3CCC(=O)[C@]1(CO)CC[C@@H]1[C@H](C)CN(C=O)[C@H]12 13431784 JTASKWMDKKUCBF-FRSDJWSMSA-N 403.519 2.491 0 1 HEAF biogenic C[C@](CCCCn1cnc2c1NC=NC[C@H]2O)(C(=O)O)C(=O)OCc1ccccc1 13807793 VGNWEUWZTLRFNQ-IERDGZPVSA-N 414.462 2.375 0 1 HEAF Cn1nc(C(F)(F)F)cc1[C@H](O)Cc1ccc(S(=O)(=O)N2CCCC2)cc1 28958538 NTVFEVRTUMKQIB-OAHLLOKOSA-N 403.426 2.500 0 1 HEAF CNc1nc2[nH]c(-c3cccc(CNC(=O)CCC(N)=O)c3)cc2c2c1ncn2C 43119977 UIQXGRWIXZNVST-UHFFFAOYSA-N 405.462 2.040 0 1 HEAF Cc1cc(C)c(CSc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1 49784924 KPORBJOXROGVFA-OPNNQBFTSA-N 414.531 2.319 0 1 HEAF O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cnccc32)CC1 84687777 PIZNIEUZHRJIAB-UHFFFAOYSA-N 407.474 2.177 0 1 HEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1)NCc1cccc(F)c1 95906633 NHNXJUORNMSYKZ-XUVXKRRUSA-N 413.449 2.338 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@@H](C)O 102044294 CNEADBPJIPHAPD-PROAVTECSA-N 403.475 2.060 0 1 HEAF Cc1ccc2nc3c(O)n(CC(=O)N4CCN(C(=O)c5ccco5)CC4)ncc-3c2c1 103536680 BWPOPWJQFSUVCD-UHFFFAOYSA-N 419.441 2.128 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2[C@H](C(=O)O)[C@H](OC)[C@H](O)C[C@H]2CN1CC3 169296377 JVHNBFFHWQQPLL-CUKODPQASA-N 400.475 2.192 0 1 HEAF CC(C)(C)C(=O)N1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@H]2C1 208212162 FAWFCXIXFONRRV-WRSAYESZSA-N 411.468 2.469 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 257616047 WXCVDEUJZBRYIT-IKWRPZNDSA-N 403.475 2.060 0 1 HEAF O=Cc1ccc2c(n1)N(C(=O)Nc1ncc(Cl)c(O[C@@H]3CCOC3)n1)CCC2 1772580851 MLIIZCRRORXTCI-CYBMUJFWSA-N 403.826 2.490 0 1 HEAF COc1ccc2c(c1)nc1n2[C@H](CN(Cc2cnn(C)c2)Cc2cnn(C)c2)COC1 2356299992 RMZRVCFBHSFMFV-GOSISDBHSA-N 421.505 2.286 0 1 HEAF CCC(CC)C(=O)N1CCN2[C@H](C1)CN(S(=O)(=O)c1ccccc1)CC2(C)C 2356303575 YBKJBKCKURCRAB-GOSISDBHSA-N 407.580 2.419 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2ccc3c(c2)OCO3)CC[C@@]1(C)O 2356437206 KZGVOZQUXDLPRO-YTFSRNRJSA-N 412.486 2.245 0 1 HEAF O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc12 3776006 BXJUAUVIZYGOFZ-LJQANCHMSA-N 403.221 2.460 0 1 HEAF N#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)c1 25432444 YJCRPQUEEXZXCD-YXYSEUPNSA-N 403.442 2.345 0 1 HEAF biogenic COc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O 28656145 IXGMDIBYUXOUSR-CKUKBARFSA-N 407.883 2.068 0 1 HEAF COC(=O)[C@@H]1[C@@H](/C(=C\C[C@H](O)C(C)(C)O)COC(C)=O)CC[C@]2(C)[C@@H]3CC[C@]12CO3 40936171 PVGXBCPJSPFGIO-YTJSBQHUSA-N 424.534 2.382 0 1 HEAF CN1C(=O)N(C2CCNCC2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565464 CJXURVWMEZPCGL-AWEZNQCLSA-N 418.847 2.463 0 1 HEAF COc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cn(C)cn3)cc2)cc1 100094251 KFYGRCIEVUJZQG-XVAYZXCPSA-N 424.526 2.224 0 1 HEAF CCNC[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12 103239527 VSFRCFYTQMQREM-SJORKVTESA-N 423.517 2.351 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(Cl)cc4)nc23)N1 205032275 CSHBPAVJCQTZAR-AUWJEWJLSA-N 424.852 2.144 0 1 HEAF Cc1cc(C)nc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2nccn2)n1 226064815 ZEQBYMCIBCDZBH-YQVWRLOYSA-N 419.489 2.450 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC)c(C)cc3[nH]2)[C@H](C)O)cc1 586938744 QXPWZZQFVFQWKB-KPZWWZAWSA-N 405.476 2.289 0 1 HEAF COC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 587244440 IMUYSZBRDDUYEM-UHFFFAOYSA-N 416.459 2.429 0 1 HEAF CCOC(=O)[C@H]1CN(C(=O)OCC)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438822 RJABFYVOORUGNU-VTJXTGGHSA-N 403.431 2.223 0 1 HEAF CCOC(=O)CCOCCCOCCc1nc2ccc(OCCN(C)C)cc2[nH]1 587569588 RJILYXJOVDTIOO-UHFFFAOYSA-N 407.511 2.422 0 1 HEAF Cc1c(O)ccc2c1[C@]1(CC(=O)C[C@@H](c3ccco3)[C@H]1n1cncn1)N[C@H](C(=O)O)C2 963487037 AYBKJBOGLQETIW-CVWFHCBDSA-N 422.441 2.067 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccn4)CC3)n2)c1 1772656241 LYXUJCQYGHIILV-UHFFFAOYSA-N 405.462 2.418 0 1 HEAF COc1ccc(C[C@@H](O)/C=C/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1OC 1857633458 QSTQBBPGIKYQCP-STSSZHCNSA-N 423.513 2.463 0 1 HEAF CC[C@@H](O)[C@H]1CC[C@H]2O[C@H]3CCN1[C@@H]2[C@H]1[C@H](C)/C(=C2/OC(=O)C(C)=C2OC)O[C@@H]31 1857758395 LLWXLNCNPZNFDR-NBHVGEBXSA-N 405.491 2.101 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2c(-c3ccccc3)noc2C)C1 61925908 MFWOBJBPGOCGPC-HXUWFJFHSA-N 419.503 2.358 0 3 HEAF COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc(C[C@H](C)OC(C)=O)cc1=O 603113 VSHBHDIKPQHDHQ-NSHDSACASA-N 418.398 2.169 0 1 HEAF biogenic C[C@@H]1C(=O)O[C@@H]2CC(=O)n3ccc(c32)COC(=O)[C@]2(C)CCOC(=O)[C@]2(C)[C@@H]1C 14516533 CZKKTPYDOANSIB-RXVKMGIGSA-N 403.431 2.405 0 1 HEAF biogenic CN(C(=O)CCCOc1ccc(N)c(CN2CC(=O)NC2=O)c1)C1CCCCC1 26264590 IFBMWEZKTZDVOG-UHFFFAOYSA-N 402.495 2.271 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)N2CCNCC2)C(C)C)cs1 82070230 OQNSDXCKVSXSBM-GOSISDBHSA-N 416.547 2.395 0 1 HEAF COc1ccccc1CNc1nc(NC[C@H](O)CO)nc2cc(OC)c(OC)cc12 82126477 YUWVMGPFFSJBPT-AWEZNQCLSA-N 414.462 2.033 0 1 HEAF O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@H](c1ccccc1)CN2)C1CC1 82210166 MBAJRDRLFWZRID-INIZCTEOSA-N 408.483 2.483 0 1 HEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCC1 95884730 PGDPOTVTQYFQEK-NCYKPQTJSA-N 424.488 2.133 0 1 HEAF Cc1noc(C)c1-c1cc2c(NC(P(=O)(O)O)P(=O)(O)O)ncnc2s1 103276777 KDBMTXOALLJZNV-UHFFFAOYSA-N 420.280 2.014 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(C)c4-n4nccn4)C[C@H]3C2)n1 116824359 IBNJJEAPMUOSMF-ROUUACIJSA-N 403.490 2.191 0 1 HEAF CN(C(=O)c1cn(C)cn1)c1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 220892282 LQXZGVLUALYKBX-OAQYLSRUSA-N 420.513 2.495 0 1 HEAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12 586890269 NUUZXPQBOOCIJL-KBPBESRZSA-N 409.320 2.313 0 1 HEAF Cc1ncccc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21 1772581222 QFBHVCPNQLQPEI-VFNWGFHPSA-N 421.501 2.175 0 1 HEAF CCc1ccc(NC(=O)N(CCN2CCOCC2)C2CCN(C(C)=O)CC2)cc1 20730490 HRTSOBDUEQZVCY-UHFFFAOYSA-N 402.539 2.426 0 3 HEAF Cc1c(C(=O)NCc2ccco2)sc(=O)n1Cc1ccc(S(C)(=O)=O)cc1 61907512 LRLNVTIHWNIZFY-UHFFFAOYSA-N 406.485 2.193 0 3 HEAF COCCCN1C(=O)[C@@H](CC(=O)NC2CC2)CC(C(=O)N(C(C)C)C(C)C)=C1C 72139347 FHYPCNRCDKMECR-QGZVFWFLSA-N 407.555 2.460 0 3 HEAF COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)cc1 4236966 GUBNZTZZJDEXTI-LEFKJUFISA-N 405.535 2.248 0 1 HEAF biogenic O=C(CN1CCN(CCc2ccccc2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 25355728 YRODXLPJBNDGHQ-DEOSSOPVSA-N 406.574 2.237 0 1 HEAF COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c(C)nc(C)n3C)n2)cc1 40393576 LGCAIPXMWBZXAJ-UHFFFAOYSA-N 416.507 2.162 0 1 HEAF O=C(NC1CCOCC1)c1ccc(OCc2conc2[C@@H]2CC[C@@H](F)CN2)nc1 169685441 JDFHUAPQXFRPEE-WBVHZDCISA-N 404.442 2.320 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1 169701381 MVCRFRYMKXDRPT-BEFAXECRSA-N 407.453 2.164 0 1 HEAF COC(=O)Nc1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N 205584026 AIULXQPXRVDWCB-UHFFFAOYSA-N 408.397 2.259 0 1 HEAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3c(S)nc(S)nc3[nH]2)cc1 587227910 BEYCWGHWXOZKJH-UHFFFAOYSA-N 404.477 2.429 0 1 HEAF C[C@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)NC3CCCCC3)CCN21 2356434005 BEMMPQOTFOZXAE-FYYLOGMGSA-N 400.567 2.282 0 1 HEAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488133 UJOLAONSFPNDCL-IEBWSBKVSA-N 417.550 2.392 0 1 HEAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2cccs2)n1 82080908 AQYRFQUXNWKUPW-INIZCTEOSA-N 410.499 2.176 0 1 HEAF CCCCC1CCC(OCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)CC1 95555429 ARAPLFREZALLLS-LMTUPJBHSA-N 401.588 2.072 0 1 HEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C 95716881 RKZAWSNVBKVBTN-JXXFODFXSA-N 419.547 2.079 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)OC 95880775 YRELCQRUOXLLPE-IJXRJRJASA-N 400.450 2.201 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)OC)O[C@@H]1CO2 95892282 KAEFHXOWIKKRGO-QGPMSJSTSA-N 419.478 2.162 0 1 HEAF CCOC(=O)CCOCCCOCCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1 587571161 ZJVHYSFGHZHKGI-UHFFFAOYSA-N 412.508 2.276 0 1 HEAF O=C1c2ccccc2S(=O)(=O)N1CCN1CCC[C@@H](NCc2ccccc2F)C1 1772599257 UPTYRIPGBWBUQU-QGZVFWFLSA-N 417.506 2.224 0 1 HEAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)CC(F)(F)F 1857764394 MMROTZRCZVEWRN-UHFFFAOYSA-N 414.365 2.069 0 1 HEAF COc1ccc(CNC(=O)C2=Cc3c(nc4ccccn4c3=O)N(C(C)C)[C]2N)cc1 2356875168 CQYINPCZQGVATI-UHFFFAOYSA-N 418.477 2.079 0 1 HEAF O=CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 27212000 JPYRHQYQZSTVLP-PMACEKPBSA-N 408.454 2.283 0 1 HEAF CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1 95676726 JUDGCNLDIJTAJU-ZYSHUDEJSA-N 405.474 2.490 0 1 HEAF COc1cc(OC)nc([C@@H](O)c2c(Cl)cccc2NS(=O)(=O)C(F)F)n1 103176317 VCXXVGYJVKCUCQ-LBPRGKRZSA-N 409.798 2.193 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)N1 587850832 SMUDLPZWTOUPTI-GIZFWBQOSA-N 404.276 2.037 0 1 HEAF COCCNC(=O)c1cc([C@]2(c3ccc(F)cc3)c3nn(C)cc3CCN2C)c[nH]1 963954447 KLGGXODKWMBYTG-JOCHJYFZSA-N 411.481 2.043 0 1 HEAF COc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356316214 MFKJSJRWWCAAET-OHJSRRMCSA-N 405.535 2.248 0 1 HEAF CC=CC=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](C)(O)C=C[C@@H]1CC=CC(=O)O1 2356653953 MQLGXVOINDPKQT-LSTDLKDCSA-N 414.391 2.083 0 1 HEAF CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CN2CCc3ccccc3C2)c1 5591610 DQQIZVNRLUGZHU-UHFFFAOYSA-N 417.531 2.420 0 3 HEAF O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)N1CCCc2ccccc21 19822837 AOMCPYMEOWTJAR-UHFFFAOYSA-N 418.501 2.152 0 3 HEAF COC(=O)[C@@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1ccc(F)cc1 96020374 AZOZZCNEICAOKG-IBGZPJMESA-N 406.479 2.015 0 3 HEAF O=C(CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N1CCCC1)NC(C1CC1)C1CC1 13756432 HDYNMHHCTKXZAW-IRZJEQJZSA-N 401.551 2.463 0 1 HEAF COc1ccc(/C=C\C(=O)O[C@H](C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 28393692 XGNLXIVLBLLTIG-XGDYQVOSSA-N 400.427 2.078 0 1 HEAF Cc1ccccc1N1CCC(NC(=O)N(C)C2CCN(S(C)(=O)=O)CC2)CC1 29126537 ZMJVRHCNVHFVCN-UHFFFAOYSA-N 408.568 2.029 0 1 HEAF CC[C@@H](O)[C@@H]1CC[C@H]2O[C@@]34CCCN1[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4 70454853 WAULTDWQPCNZBI-IIDKCYCOSA-N 405.491 2.451 0 1 HEAF biogenic,in-vitro NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1 73169550 AUVYIYPXJRILLE-DGCLKSJQSA-N 414.833 2.316 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCN2)sc1CCO 84671574 TWBVJPNEJXOFGT-GOEBONIOSA-N 422.938 2.188 0 1 HEAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccccc1 95796989 YTXYBOFZEHEFQH-NSISKUIASA-N 413.449 2.338 0 1 HEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CC2)O1)NCc1ccc(Cl)cc1 95884833 MFSXOEWYKGTMPK-NCYKPQTJSA-N 422.953 2.366 0 1 HEAF O=C(c1ccc2c(c1)OCO2)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2cncnc2)cc1 100108589 OSJMXAFQFNZZOG-HATOLVCRSA-N 400.438 2.452 0 1 HEAF Nc1ncc(-c2ccc3cn[nH]c3c2)nc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101503467 YBXBVWCDUVCWNB-GDRCPUQCSA-N 404.474 2.272 0 1 HEAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCN(C)CC3)C2=O)cc1 103243758 NEZMJXSOLFCLPF-UHFFFAOYSA-N 408.502 2.408 0 1 HEAF COCCN1C(=O)[C@]2(N=C1N)c1cc(OC(F)F)ccc1CC21CCC(OC)CC1 169700438 HNYRTHJZRURRDN-GSGOXKDTSA-N 423.460 2.418 0 1 HEAF NS(=O)(=O)c1ccc(N2C(=O)C(Cl)=C(Nc3cccc(Cl)c3)C2=O)cc1 473109568 SWAGNEWMUFBRKH-UHFFFAOYSA-N 412.254 2.423 0 1 HEAF COc1nccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c12 586945538 ISEHWNSXLZLSKB-ZDUSSCGKSA-N 402.476 2.399 0 1 HEAF CN(C)C(=O)c1ccc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c1 587024390 YATUAOVCFJXBFB-UHFFFAOYSA-N 402.480 3.054 0 1 HEAF N[C@@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@@H]1c1ccccc1F 587154113 IXIYKCQZQNZIGH-QRWLVFNGSA-N 416.478 2.064 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)N1 587850833 SMUDLPZWTOUPTI-SUUFQMHISA-N 404.276 2.037 0 1 HEAF O=C1C[C@]2(N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccc(O)cc2O1 962646713 XAZSTLZDNJSVRU-XIKOKIGWSA-N 409.316 2.442 0 1 HEAF COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@]2(O)COC(C)=O)ccc1O 2356526710 IDKRNQCXAQBQOS-URZJWIJPSA-N 418.442 2.339 0 1 HEAF CC[C@H](C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 8481027 XDJRPBOTYGEWOQ-SSXGPBTGSA-N 417.550 2.095 0 3 HEAF biogenic CCCCn1nnnc1[C@H](C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72134102 LUMBUEWMGRSZSJ-IBGZPJMESA-N 409.538 2.353 0 3 HEAF O=C1c2ccccc2C(=O)N1CCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1 13676992 QOZAKCOFAKHXPA-UHFFFAOYSA-N 420.421 2.305 0 1 HEAF O=C(N[C@H]1CCC[C@@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 164757634 RKRWQXHCILAOQU-KSZLIROESA-N 410.453 2.248 0 1 HEAF COc1cnc2c(NCc3nnc4ccc(-c5ccc(=O)n(C)c5)nn34)ccnc2c1 166068168 SIIJCIDVDYNPDV-UHFFFAOYSA-N 414.429 2.054 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(F)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 586938761 RBAKWXYAGPZPFB-PRHODGIISA-N 414.846 2.159 0 1 HEAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cnncc5[nH]4)nc3n2)cn1 587129787 GJTPMJPSHNISLK-UHFFFAOYSA-N 410.392 2.397 0 1 HEAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(O)nc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240461 UDBIBXVTSIFJNR-NWJBQHJCSA-N 405.455 2.319 0 1 HEAF Cc1nc2ccccn2c1[C@]1(CN2CCOCC2)NCCc2nc3ccccn3c21 962983784 MLNMFUKJIFWFJQ-QHCPKHFHSA-N 402.502 2.012 0 1 HEAF NCc1cc(Oc2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2O)nc(C(F)(F)F)c1 1857549468 MLISYIFBVCQGEU-AAEUAGOBSA-N 415.343 2.212 0 1 HEAF CN(C)CCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(=N)[nH]3)c2)cn1 1857554530 GRJGXGVGJPYYGS-UHFFFAOYSA-N 402.842 2.390 0 1 HEAF C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccnc(-c3cc[nH]n3)c2n1 1911584503 ZMZQFTWCPANCJL-CYBMUJFWSA-N 413.503 2.279 0 1 HEAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 2356288673 JDFVUZSMALRAKW-JTAQYXEDSA-N 415.534 2.312 0 1 HEAF COc1cccc2nc(C[C@@H]3CN(C(=O)C4CCOCC4)CC[C@@H]3CC(=O)O)[nH]c12 2356758868 MRPQTAYNPQSQAP-HZPDHXFCSA-N 415.490 2.480 0 1 HEAF Cc1sc2nc3c(C(=O)N4CCN(c5ncccn5)CC4)cccn3c(=O)c2c1C 2957453 ATSOSQQEHWCBJB-UHFFFAOYSA-N 420.498 2.278 0 3 HEAF CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccccc2F)CC1 61922883 WLGUINKNPLWRAC-UHFFFAOYSA-N 417.441 2.494 0 3 HEAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)c2cnccn2)C1 4547618 ZXIBCPPAXWUYAG-YLJYHZDGSA-N 414.481 2.374 0 1 HEAF N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(O)cc1 36402311 JWVQBGHTIYQVCM-MAUKXSAKSA-N 424.432 2.205 0 1 HEAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5noc(C)n5)nc4)cc3OC[C@@H]12 73162292 YRNWPJSLWWODCC-HKUYNNGSSA-N 421.413 2.329 0 1 HEAF C[C@@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccsc3)c(=O)n21 82211752 CUPLVIWZNCEVAR-GFCCVEGCSA-N 412.471 2.417 0 1 HEAF COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccnc4)CC[C@H]3O)CC2)cc1 84742290 BSGDMIFCWPJBQQ-FGZHOGPDSA-N 423.513 2.261 0 1 HEAF CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3ccccc3)c(F)c2)C(=O)O1 103238700 LMYWCPYZXIBVKW-ROUUACIJSA-N 417.437 2.139 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cccc(Cn3ccnc3)c2)nn1 114078460 JNYWMWTXMOIBGI-UHFFFAOYSA-N 416.489 2.095 0 1 HEAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccco1 169353933 GWHLEQPYAKBEOB-TWOQFEAHSA-N 424.453 2.369 0 1 HEAF CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(S(C)(=O)=O)CC4)c3)c2c1 225678023 HJDKAQTXEXFQQG-UHFFFAOYSA-N 415.519 2.494 0 1 HEAF C[C@H]1CC[C@]2(O)[C@]13CC(=O)[C@]1(C)[C@@](OC(=O)/C=C/c4ccccc4)(OC[C@@]12C)[C@H]3O 238789622 DAVDSZXSTXBKDG-BDJKQKDUSA-N 412.482 2.477 0 1 HEAF O=S(=O)(c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1)N1CCOCC1 587088030 HXQQQSUXKSRHHZ-LBPRGKRZSA-N 412.462 2.334 0 1 HEAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1cn(C)nc1C)CC2=O 587474981 JEEHAPYUBAYGHQ-OAQYLSRUSA-N 400.431 2.380 0 1 HEAF CCOC(=O)C[C@]1(CNC(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962922010 OEKCEFNUVJPBJV-MGPUTAFESA-N 410.442 2.098 0 1 HEAF C[C@@]1(c2ccc(F)cc2)N=C(c2nccs2)NC(CN2CCOCC2)=C1C(=O)O 1857580573 KVUKEXLKJJBZDL-FQEVSTJZSA-N 416.478 2.218 0 1 HEAF O=C(NCc1ccco1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(COc2ccccc2)nn1 2356298586 MKGNJIHHYJYHID-LQBOVUBWSA-N 421.501 2.477 0 1 HEAF CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@H]2CN(C(=O)N3CCOCC3)CCN21 2356437712 DBMWHIYOIRBTNJ-GOSISDBHSA-N 420.941 2.013 0 1 HEAF CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCO)c21 1549127 OXCXRNSTZLBRCN-UHFFFAOYSA-N 411.370 2.402 0 1 HEAF CC(C)(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2CN)N1 24802897 HSZIDSCIKNQFGX-RYRKJORJSA-N 403.523 2.131 0 1 HEAF in-vitro O=C1O[C@@H](COC(=O)N2O[C@H]3C=C[C@@H]2C3)CN1c1ccc(N2CCOCC2)c(F)c1 45365699 QHHIXCZDVDHZTN-OWCLPIDISA-N 419.409 2.068 0 1 HEAF O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCCCC1 95905016 LJOXEDBTIYJQLG-GUDVDZBRSA-N 420.554 2.035 0 1 HEAF C=[S@@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CC1 169694608 FLFXMTZQPODUAH-IZPCHGGPSA-N 411.531 2.429 0 1 HEAF C[C@H](O)Cc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586894104 ZWBSXHMZBWKDNW-INIZCTEOSA-N 407.518 2.486 0 1 HEAF COC(=O)[C@]1(CC(=O)c2ccnn2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587761808 WLTJFYVUZBEQMK-MLCYQJTMSA-N 424.270 2.497 0 1 HEAF Cc1cc(C)n(CC(=O)Nc2cc(C(=O)c3cn(CCO)c4ccncc34)ccn2)n1 1772626082 NLPNNIGAFPSAES-UHFFFAOYSA-N 418.457 2.107 0 1 HEAF C[C@H]1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CCS(N)(=O)=O 1772657116 ASNVRAUVNPTTIK-NSHDSACASA-N 423.491 2.328 0 1 HEAF Cc1ccc(CCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1 4111430 NYYALPYIDCXOPN-UHFFFAOYSA-N 411.531 2.343 0 3 HEAF C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 4475076 NBMKJKDGKREAPL-BGFPPJMDSA-N 408.922 2.165 0 1 HEAF CC(C)c1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@H](N)C(C)C)CC2)cc1 8236186 OQGAUEAFOSLNDR-OXQOHEQNSA-N 416.566 2.475 0 1 HEAF biogenic CSC[C@@H](NC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3)C(=O)O 24985090 JBNBVVQCBYPKEL-CQSZACIVSA-N 405.472 2.291 0 1 HEAF biogenic O=C1[C@H]2[C@H]3CC[C@H]([C@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 28770286 PJULOFHLHHETAD-RFUSENCQSA-N 423.561 2.046 0 1 HEAF CS(=O)(=O)NC[C@H]1CN(c2ccc(-n3cc4cccnc4c3)c(F)c2)C(=O)O1 40763229 XZUYUDBGXJUOPS-AWEZNQCLSA-N 404.423 2.039 0 1 HEAF O=c1ccn(CCCCCS(=O)(=O)CCc2cccc(OCC3CC3)c2)c(=O)[nH]1 96172745 BPABVOJSJCNTEN-UHFFFAOYSA-N 420.531 2.153 0 1 HEAF CC1=NC(C)=C(C(=O)OCCN(C)C)[C@@H](c2ccccn2)/C1=C(\O)OCCN(C)C 100030624 NVZQVWMKCVLVJU-ASBZNUFUSA-N 416.522 2.366 0 1 HEAF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CN1CCN(C)CC1 143846058 BZBSWDAIVUUGGR-BOPFTXTBSA-N 411.481 2.449 0 1 HEAF Nc1nc(O)c2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2n1 586954415 IBYPDPVBBIJRBY-UHFFFAOYSA-N 424.486 2.362 0 1 HEAF O=C(c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1)N1CCN(CCO)CC1 587059773 VRRUAQNXMSXNKV-IBGZPJMESA-N 414.893 2.048 0 1 HEAF COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 587455071 IIXVDHBZSVWJSE-LHKKYEEISA-N 418.442 2.209 0 1 HEAF CS(=O)(=O)N1CCC[C@@H]1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661635 QAIKHGBVTBRGMH-QGZVFWFLSA-N 415.446 2.267 0 1 HEAF CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@H]2CN(C(=O)C3CCCC3)CCN21 2356303005 JIVYSUHDIVQDBN-GOSISDBHSA-N 405.564 2.173 0 1 HEAF CC(C)(O)[C@H]1Cc2c(cc3oc(CO)c(CCO)c(=O)c3c2OC2CCCC2)O1 2356319391 DFOVBIMALGLMSQ-GOSISDBHSA-N 404.459 2.216 0 1 HEAF COc1cc(C=CC(=O)OC[C@@H](CO)OC(=O)C=Cc2ccc(O)cc2)ccc1O 2356465134 HQOQGXKMDHLZRB-GOSISDBHSA-N 414.410 2.280 0 1 HEAF CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C 7998212 FHTCENNRXVNTTJ-OKMFCVTISA-N 403.475 2.047 0 1 HEAF CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1 13489666 IHUDYFAESCLJTD-MSOLQXFVSA-N 403.596 2.138 0 1 HEAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCO)CC(=O)N12 15954137 DVVSYAZDRPABDL-XXBNENTESA-N 419.481 2.244 0 1 HEAF biogenic COC[C@H]1CO[C@@H]([C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)O1 28254868 MUUNWNYWGBPUSL-VNYTWHDVSA-N 418.490 2.167 0 1 HEAF COc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)OCCO[N+](=O)[O-])cc1 29059846 MWDBEBHNBQDZDR-QGOAFFKASA-N 421.427 2.391 0 1 HEAF C[C@H]1COc2c(N3C[C@@H](F)[C@@H](CNC4CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 38480064 NODUMWNIHLSAIQ-XMZIXOGTSA-N 419.428 2.319 0 1 HEAF Cc1ccc(C)c(C(=O)OCC(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2)c1 40875505 RYTDGHWADAFRDD-SFHVURJKSA-N 412.442 2.200 0 1 HEAF COc1ccc(-n2c(=O)n3n(c2=O)[C@@H]2C(=CC3)C(C)(C)Oc3cc(O)ccc32)cc1 72110200 FKVYFWAIRQOUHB-IBGZPJMESA-N 407.426 2.215 0 1 HEAF C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C 85595324 MWIBBZYNXPVRKO-OHMHXEGESA-N 417.458 2.172 0 1 HEAF biogenic,in-vitro COCCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OCCOC)[C@@H]23)OCO5 103268990 UHZLDWQXDCUMNB-FNAHDJPLSA-N 403.475 2.090 0 1 HEAF COC1CCC2(CC1)Oc1ccc(OCC(F)(F)F)cc1[C@@]21N=C(N)N(C)C1=O 140682225 UJULVWISQZDCCY-CAULMZJXSA-N 413.396 2.330 0 1 HEAF O=C(O)COC/C=C1\C[C@@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@H]3COc4ccccc4O3)[C@@H]2C1 169314455 CYPQCCPQZVJCLD-WAMBNZDDSA-N 416.470 2.178 0 1 HEAF NC(=O)N1CCCc2cc(-c3cncc(-c4ccc(S(N)(=O)=O)cc4)c3)cnc21 221475764 KGBLYRKHJMZVTR-UHFFFAOYSA-N 409.471 2.289 0 1 HEAF NS(=O)(=O)c1ccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1 587151358 YQYXFSPYLLUAIU-LLVKDONJSA-N 406.414 2.005 0 1 HEAF COc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1C 587186129 RYCUKPFLROTCRU-UHFFFAOYSA-N 412.187 2.433 0 1 HEAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(COCCN)[nH]c4c3)cc2)CC1 587245517 ARYGIZNTHRFYOQ-UHFFFAOYSA-N 422.533 2.038 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccnn2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587759695 MADMNELBBYYUNF-MGNBDDOMSA-N 424.270 2.232 0 1 HEAF COC(=O)[C@@H]1[C@@H](C(=CC=CC(C)(C)O)COC(C)=O)CC[C@@]2(C)C[C@@]1(O)CC[C@H]2O 2356653111 AZMYPPRBOSDBMG-LTFYTKAOSA-N 424.534 2.284 0 1 HEAF O=C(N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]2C1)C1CCCCC1 2356658161 IJMNLYJZIGUHEJ-QYZOEREBSA-N 417.937 2.437 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)[C@@H](O)C[C@H](O)C[C@@H]1C[C@H]3O 2356696343 UYVVLXVBEQAATF-DARQQTTJSA-N 424.578 2.420 0 1 HEAF CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(CC(=O)OC)C(=O)c1ccccc12 95571569 MYSIJCLJGHOVGE-OFNKIYASSA-N 409.438 2.422 0 3 HEAF COC(=O)[C@@H]1CN(CC(C)C)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 96020345 XILMADLHKWFVGH-INIZCTEOSA-N 422.469 2.350 0 3 HEAF Cc1nnc(CNC(=O)CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F 29250128 HQNLAOVSUQZQFV-UHFFFAOYSA-N 401.829 2.174 0 1 HEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2c(O)cccc2n1 38223239 NPBLAXPSNOYLCT-OAHLLOKOSA-N 403.438 2.496 0 1 HEAF C[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207230 PAFXEPHIGVNLOK-CYBMUJFWSA-N 424.432 2.322 0 1 HEAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(CN)CN)c2c1C 118737608 PGJPNXAHDIRPAC-UHFFFAOYSA-N 405.455 2.334 0 1 HEAF CCN1C(=O)N[C@@](CN2Cc3ccc(OC)cc3C2=O)(c2cc3ncccc3o2)C1=O 141840182 GQUVFYGVAOAGMV-QFIPXVFZSA-N 420.425 2.259 0 1 HEAF C[C@@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 148314086 IQIMTMWUNOWCKV-YVEFUNNKSA-N 401.417 2.460 0 1 HEAF CCOC(=O)C1=C(COCCN)N=C(C)[C@H](C(=O)OC)[C@@H]1c1ccccc1Cl 169691831 YMDXSGBNCBQYGC-IRXDYDNUSA-N 408.882 2.480 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CC[C@H](N3CCCCC3)C2)nc1 199948153 ZGWGLZORBLMLBI-KRWDZBQOSA-N 418.567 2.297 0 1 HEAF O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(Cc2ccccc2)CC1 1772582750 GVBDSPHWJXJGMQ-UHFFFAOYSA-N 413.543 2.429 0 1 HEAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(C3CCN(C)CC3)CC2)cs1 2356293319 GELBFIRKHSLSMG-SFHVURJKSA-N 408.612 2.132 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@@H](C)C(=O)CC[C@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21 2356480857 UQNUAHKGWOULCC-OLPMXTGOSA-N 420.458 2.305 0 1 HEAF CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC[C@@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32 6001998 RWVCVKODZYXWHH-ABHMGBDOSA-N 417.458 2.480 0 1 HEAF Cn1cc(C2=C(c3cn(C[C@@H](O)CO)c4ccccc34)C(=O)NC2=O)c2ccccc21 13554122 UBUCTCIBRLMJKZ-CQSZACIVSA-N 415.449 2.053 0 1 HEAF O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 16043248 FAHZZVDBRSXCPZ-GOSISDBHSA-N 406.394 2.335 0 1 HEAF biogenic C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21 44028974 AHYHTSYNOHNUSH-HZZCBIDNSA-N 402.491 2.295 0 1 HEAF CCN(Cc1ccncc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21 95558996 DVZHRCBQTQUFHQ-UHFFFAOYSA-N 402.458 2.241 0 1 HEAF CCN(CC)c1nccc(-c2sc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)nc2C)n1 98194656 BLPXKPVKPVOUQC-BLVKFPJESA-N 415.523 2.236 0 1 HEAF NC(=O)c1ccccc1Oc1ccc(Nc2ccccc2NC2=NNC(=O)C2)nn1 169310463 IEZCGGNRUPPXIC-UHFFFAOYSA-N 403.402 2.357 0 1 HEAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccccc1 1772611160 IBEQCWZBEGPZRD-SFHVURJKSA-N 410.478 2.428 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@@]2(O)CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 1857542680 NPUVRWFJDAPMIA-DFHUFIGISA-N 420.458 2.462 0 1 HEAF Cn1c(Cc2ccccc2C(F)(F)F)nc(C(=O)NCc2ccccn2)c(O)c1=O 1857652187 HQLFUJPWPWAXBN-UHFFFAOYSA-N 418.375 2.421 0 1 HEAF CCN(CC)C[C@@H](C)CNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1ccnc1 3046194 OFKSATPCEULSNR-RXVVDRJESA-N 411.550 2.498 0 3 HEAF Cc1oc(-c2ccccc2F)nc1C[S@@](=O)CC(=O)N1CCC2(CC1)OCCO2 4100963 KTIMWLMXAUFRCD-LJAQVGFWSA-N 422.478 2.403 0 3 HEAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)[C@H]2CCCO2)O3)cc1 12039686 GDUFQHPPWLBCHA-YLJYHZDGSA-N 401.484 2.356 0 1 HEAF COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2CO)cc(OC)c1O 14616592 ZDVZKBOFCHOPLM-HBUWYVDXSA-N 420.458 2.037 0 1 HEAF Cc1noc2ncnc(N3CCC[C@@H](C(=O)N4CCN(c5ccccc5)CC4)C3)c12 20945197 GPEFQWBMZBVYCF-QGZVFWFLSA-N 406.490 2.491 0 1 HEAF CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2cnc[nH]2)c1)C(=O)O 28604283 NAFXSHWXGXBCDS-CCKFTAQKSA-N 412.490 2.221 0 1 HEAF Cc1noc(-c2cc(F)ccc2CNC(=O)c2nc(C(C)(C)C)[nH]c(=O)c2O)n1 29048040 SCQRGTPZCUVFLU-UHFFFAOYSA-N 401.398 2.201 0 1 HEAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O 29571577 ZQEUYWFUMYARGJ-RYGJVYDSSA-N 410.470 2.261 0 1 HEAF C[C@H]1COC(=O)CCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 33633902 TYXVIMBORKTALF-FJNVAPKPSA-N 416.518 2.192 0 1 HEAF CCOc1ccc(Cc2cc([C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1 45316982 XEEROTCYZVZEEI-AFDCHOCNSA-N 408.878 2.456 0 1 HEAF CCN1CCN[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 84712682 LYVSDTIOGHBKGO-OAHLLOKOSA-N 400.354 2.437 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CC1)O2 95702164 SIJPZQDRGHZOCT-YWIAEQKZSA-N 401.507 2.203 0 1 HEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95708979 YITMNDQIPQOVGR-FQDSWJQKSA-N 424.563 2.357 0 1 HEAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccccc1 95797007 YTXYBOFZEHEFQH-VDGAXYAQSA-N 413.449 2.338 0 1 HEAF CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Cl)c23)c1 204911638 LINMNMJCBXXKNC-UHFFFAOYSA-N 422.898 2.100 0 1 HEAF in-vitro Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4c(n3)CCC4)nn(C)c2=O)cn1 221918868 MHPKSLKAZBUJPP-SJORKVTESA-N 406.490 2.192 0 1 HEAF COc1cc2c(c(OC)c1O)C[C@H]1C(=O)c3cc(OC)c(O)c(OC)c3[C@@H]2[C@H]1CO 238737687 DWQAZCRWFAOKDV-HICWGWBUSA-N 416.426 2.241 0 1 HEAF Nc1[nH]cnc2c([C@@H]3N[C@H](CSc4cccc5ccccc45)[C@@H](O)[C@H]3O)cnc1-2 299810866 QDDGPXPANIZTBX-FPWFTKFVSA-N 407.499 2.172 0 1 HEAF COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1 5036214 RYJAPIBOQYMFQJ-UHFFFAOYSA-N 401.488 2.451 0 3 HEAF CNC(=O)c1cccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c1C 45289708 PBFRIJWIQVDNNX-AEFFLSMTSA-N 423.513 2.495 0 1 HEAF CCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1ccc3c(c1)OCO3)C2 95796800 YZMFRQRKQKYJAB-LAUBAEHRSA-N 408.454 2.007 0 1 HEAF Cc1cc(N[C@@H]2CCN(C(=O)O[C@@H]3[C@H]4CC5C[C@@H]3C[C@@](C(N)=O)(C5)C4)C2)nc(C)n1 101371235 DAWLFKQCVONEDS-IRCUEWSQSA-N 413.522 2.396 0 1 HEAF CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 169299608 FHTCENNRXVNTTJ-NBKMOTGNSA-N 403.475 2.047 0 1 HEAF CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C2 195145459 GYQNKVOVVAGQQY-KWAXMQPZSA-N 402.491 2.404 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587823791 WCUQJIVYIYBGEV-NIVTXAMTSA-N 422.250 2.252 0 1 HEAF Cc1nn(C[C@H](C)C(=O)NS(=O)(=O)c2ccccc2)c(C)c1Br 621476486 DTXCZDSVXYVXPI-JTQLQIEISA-N 400.298 2.404 0 1 HEAF CCOC(=O)[C@]1([C@@H]2CCCC2=O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974843 LRARZMPREUCGOG-YHRQMHJJSA-N 401.793 2.345 0 1 HEAF C[C@H]1C[C@]2(c3ccsc3S1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963209370 WEQOZFFBOLSYGS-VJOKAODUSA-N 400.529 2.357 0 1 HEAF O[C@@H]1[C@H](NCc2ccncc2Cl)[C@H]2CO[C@@H](O2)[C@H]1n1cc(-c2ccccc2)cn1 2356294293 AWTHFOCEQXDJCL-ADAARDCZSA-N 412.877 2.414 0 1 HEAF CC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NC(C)C 2356305317 GEQKVLGOILDAKM-QYOVSDOKSA-N 423.579 2.432 0 1 HEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CCCN(C(=N)NC)C1 2356822532 FWOLDENPBMIYHG-VQKSPFJLSA-N 405.539 2.211 0 1 HEAF CSc1cccc(CNC(=O)[C@@H]2CCC(=O)N(CCCN3CCCC3=O)C2)c1 14969721 VHFAQGFNXRCAQQ-QGZVFWFLSA-N 403.548 2.276 0 3 HEAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@H]1CCCO1)c1cc(C(=O)N(C)C)ccc1O2 5071339 AZZKRTQBGGBRDT-QUCCMNQESA-N 415.534 2.362 0 1 HEAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)(C)C(C)=O)CC3)cc21 26160734 CLWOHCMYTBFJIS-UHFFFAOYSA-N 403.454 2.348 0 1 HEAF COC(=O)N1c2ccccc2[C@@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 26670601 GWQXRASFYLYGJN-AZCFJWIISA-N 412.486 2.206 0 1 HEAF CCCc1c(O)c2[nH]c(CCN3N=C(c4ccccc4)CCC3=O)nc2n(C)c1=O 26674885 GZMMSKPTTMTEMS-UHFFFAOYSA-N 407.474 2.489 0 1 HEAF COc1cc(OC)nc([C@H](O)c2cccc(SC)c2NS(=O)(=O)C(F)F)n1 103182412 BQRUYFIGVJKUSU-CYBMUJFWSA-N 421.447 2.262 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccnn2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587762340 XOMCUZJAQPNDQK-MGNBDDOMSA-N 424.270 2.232 0 1 HEAF O=c1c2cc(Br)c(Cl)cc2ncn1C[C@]1(O)C[C@H]2NCCC[C@@H]2O1 2356438073 QXDBONVVXKCYJW-YCPHGPKFSA-N 414.687 2.042 0 1 HEAF O=C(NCCNCCO)[C@@]1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1 13829104 DFFZUCPSVNHITK-IISPMBILSA-N 400.441 2.355 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2ccccc2C(F)(F)F)C1 61908666 PUHAZBPKLYLHLY-MRXNPFEDSA-N 406.426 2.414 0 3 HEAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488131 UJOLAONSFPNDCL-PKOBYXMFSA-N 417.550 2.392 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 3830857 SYWHXTATXSMDSB-NPKLGYRUSA-N 422.493 2.445 0 1 HEAF COCCNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 11524566 FOZKEINFQKBUJJ-INIZCTEOSA-N 413.478 2.085 0 1 HEAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)c(OC)cc3nc2-1 13208313 IYAQFMAQDYIFSH-JOCHJYFZSA-N 408.410 2.097 0 1 HEAF Cc1nc2c(C(=O)NCCCN3CCOCC3)cnn2c(C)c1Cc1ccccc1 20681145 RPWAJFSMHUKYKV-UHFFFAOYSA-N 407.518 2.389 0 1 HEAF COc1cc(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2O)cc(OC)c1OC 28468700 RGVZPXBMAGNCEB-MJGOQNOKSA-N 418.446 2.148 0 1 HEAF O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(Cl)c1 38268844 LIKQSFURRNSUMR-RCCFBDPRSA-N 422.934 2.146 0 1 HEAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@@H](C)[C@H]3CCC[C@@H](OC)C3)n2)CC1 82204183 OQPBBYAGCVKPQF-GBESFXJTSA-N 419.570 2.476 0 1 HEAF CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CCN1CCN(Cc2ccccc2)CC1 84725093 VKUBGIAJWSIUDT-HSZRJFAPSA-N 420.557 2.240 0 1 HEAF O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccc(F)cc1 84757248 JAUIOJAQQTUDNL-UHFFFAOYSA-N 414.462 2.488 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95797570 KVCHIEMZKOCUPX-LZLYRXPVSA-N 407.308 2.137 0 1 HEAF Cc1ccc(S(=O)(=O)C2(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2)cc1 101326098 PCIDTROKYRBWLX-IRXDYDNUSA-N 412.511 2.109 0 1 HEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1ccccc1)C(C)C 144838205 WHPNYQNVPSVJRI-NDXORKPFSA-N 422.529 2.457 0 1 HEAF CC[C@H](C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]21 169294214 TUZYXOIXSAXUGO-VLJBMTCVSA-N 424.534 2.440 0 1 HEAF CC(C)(C)S(=O)(=O)c1ccc2c(c1)[C@H](Nc1cncc(F)c1)C(C(N)=O)=NN2 169729099 QFGSFKNHSXUZIM-HNNXBMFYSA-N 405.455 2.213 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@@H](O)C3)cc2F)cn1 224773112 RVUOWPKCVUJHJQ-CQSZACIVSA-N 414.462 2.287 0 1 HEAF COc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1F 587181819 FEPYZRZPAGSGJU-UHFFFAOYSA-N 402.123 2.183 0 1 HEAF CCOC(=O)[C@@H]1CCNC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344489 CRIXLPCHOFORPR-CECAUBDESA-N 413.401 2.328 0 1 HEAF COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587421950 OKCYBVRKUOZPML-LPTQZCDUSA-N 400.814 2.452 0 1 HEAF CCN=c1nc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)[nH]c(=NCC)[nH]1 587656745 MGVFRRCCAJNYRD-UHFFFAOYSA-N 423.427 2.223 0 1 HEAF COc1cc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc(OC)c1OCC(=O)O 963016850 COESXIQVNRATAE-ASSNKEHSSA-N 412.442 2.310 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(F)cc4)CC3)n2)c1 1772626405 ICGQDCDSIPCJMF-UHFFFAOYSA-N 407.453 2.441 0 1 HEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@H]1c1ccccc1F 1772654365 WKWNUKFPOCPKKS-IBGZPJMESA-N 417.506 2.435 0 1 HEAF CC1(C)Cc2cc(NC(=O)c3cnn4cc(CO)cnc34)c(N3CCOCC3)cc2O1 1857579502 KEUQCUNYLCYRPZ-UHFFFAOYSA-N 423.473 2.024 0 1 HEAF CC(=O)O[C@]1(C)[C@H](O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@@]1(CO[C@@H](O)C1)O2 2356783943 MQPMGKLFGUHSOG-UMXAJVIHSA-N 410.507 2.111 0 1 HEAF CCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1 13478847 CCZALZHLLVWVTR-AUSIDOKSSA-N 420.469 2.298 0 3 HEAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C[C@@H](O)c2ccccc2)C(=O)[C@@]31C 2108655 CDAVCEAHROLKJJ-HYBUGGRVSA-N 419.481 2.352 0 1 HEAF biogenic CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3876097 ZOCUOMKMBMEYQV-YQKAUVFSSA-N 420.477 2.221 0 1 HEAF C[C@H](O)CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4612081 WBIVMJJVFZMDKF-YTQUADARSA-N 400.475 2.009 0 1 HEAF CCCc1c(OCCN2CCN(C)CC2)ccc2c(=O)cc(N3CCOCC3)oc12 22940612 RCXPHXDOTZOIIV-UHFFFAOYSA-N 415.534 2.208 0 1 HEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@H](SCCO)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 27766029 UHFHSHZVBZPCAR-HFOSNFRTSA-N 415.555 2.418 0 1 HEAF CCCCOCCCNC(=O)CN(C)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085623 QWWSIRHYHIXKSR-UHFFFAOYSA-N 417.462 2.465 0 1 HEAF CCCCn1c(CN2C[C@H](C)C[C@@H](C)C2)nc2cc(C(=O)NC[C@H](O)CO)ccc21 96913738 CALJKAPAWGJFNR-LMMKCTJWSA-N 416.566 2.397 0 1 HEAF O=C1C2=C(SCCS2)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1 103282988 SXALPOWPVJWXGL-UHFFFAOYSA-N 407.536 2.398 0 1 HEAF CCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 263620513 HIFONLZQROGEJE-PREXVCJDSA-N 415.519 2.090 0 1 HEAF in-vitro c1cncc(-c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccncn3)n2)c1 1857618874 GXVGXVXDUQZRAN-UHFFFAOYSA-N 403.490 2.297 0 1 HEAF COc1cc([C@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)O)C3=N2)cc(OC)c1OC 13132486 OBGAOJDDNJFYOI-ZWNOBZJWSA-N 401.341 2.275 0 3 HEAF CCCCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N(CC)CC)=C1C 61921485 BHZDHUNXXQMEKF-GOSISDBHSA-N 408.587 2.235 0 3 HEAF C[C@@H](NC(=O)Cn1c(=O)c2cccn2c2cccnc21)c1ccc2c(c1)OCCO2 6797316 DJYZMKBTDIZHSY-CQSZACIVSA-N 404.426 2.298 0 1 HEAF COc1ccc2c(c1)c1c(n2C)C(O)=C(C(=O)Nc2nccs2)N(C)S1(=O)=O 13605481 NBDDSLWBPMWXLT-UHFFFAOYSA-N 420.472 2.143 0 1 HEAF CO[C@@H]1[C@H](OC)[C@@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@@H]1COCC(C)C 27648800 PIZWMFCAHHZLPW-OBJCFNGXSA-N 412.479 2.101 0 1 HEAF COC(=O)N1c2ccccc2[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 101014760 GWQXRASFYLYGJN-GWASBTCASA-N 412.486 2.206 0 1 HEAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(Br)c(O)c2[nH]1 586959646 SQZTWFOGQCZINU-HNNXBMFYSA-N 412.265 2.500 0 1 HEAF O=C(N[C@@H](Cc1nc2cc(F)cc(C(=O)O)c2[nH]1)C(=O)O)OCc1ccccc1 587204276 WZDLTDXDNOSPLE-AWEZNQCLSA-N 401.350 2.322 0 1 HEAF O=C(CCc1ccccc1)c1nc2cc(C(=O)N3CCN(CCO)CC3)ccc2[nH]1 587954400 SNKVLBINMUMVCN-UHFFFAOYSA-N 406.486 2.129 0 1 HEAF Cc1cnn(-c2ccncc2N2CCC(C(=O)N(CCF)[C@@H]3CCOC3)CC2)c1 1857597881 MFHINDAPTQRDCV-GOSISDBHSA-N 401.486 2.379 0 1 HEAF O=C(NCc1cccc(O)n1)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857616690 MFUHCHYTTASJAE-UHFFFAOYSA-N 408.487 2.382 0 1 HEAF O=C(Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2ccccc21)Nc1ccc(F)cc1F 2467790 FTNGUESUUMIJOW-CQSZACIVSA-N 415.396 2.259 0 1 HEAF COCCCN[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 2491644 CABSVQAYVZJMGO-LJQANCHMSA-N 403.523 2.219 0 1 HEAF CCCCC/C=C/[C@H](O)[C@H](O)/C=C/c1c(C[C@H](O)C(C)(C)O)ccc(O)c1CO 13334650 YGAOKHUBSRHQKB-YUSZJVIBSA-N 408.535 2.430 0 1 HEAF O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1 13797878 SRXJKOWUSBFUNU-CQSZACIVSA-N 418.452 2.172 0 1 HEAF c1ccc2c(c1)CC[C@@H](Nc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2 45299985 CLUIMLUIPASJQX-LJQANCHMSA-N 402.506 2.389 0 1 HEAF Cc1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 45389487 KGBWAZGRDVHLOV-UHFFFAOYSA-N 416.455 2.024 0 1 HEAF CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1 49070646 VHPWZRKILUBNOT-BDHVOXNPSA-N 404.528 2.216 0 1 HEAF CCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccn3)c21 49125404 HWOKDXPPIPDPLB-UHFFFAOYSA-N 410.526 2.364 0 1 HEAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072659 QOYVDYMLGOBJKD-DOTOQJQBSA-N 412.515 2.200 0 1 HEAF COc1cc2nc(NCCCCCO)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130287 BIOZTLWVQLPHDS-OAHLLOKOSA-N 417.510 2.302 0 1 HEAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@@H](C)C3CCC(OC)CC3)n2)CC1 82204185 LKNCYJGYKCRBPD-VIQWUECVSA-N 419.570 2.476 0 1 HEAF Cc1nc2c3c(c(O)cc2n1C)C(=O)O[C@@H](C)[C@H](C)C=CC(=O)[C@@H](O)[C@@H](O)CC=C3 299811681 PMLCSVJQDJQDQA-IAZUNEMPSA-N 414.458 2.033 0 1 HEAF Cn1nc(-c2nc3c(F)cnc(Cl)c3[nH]2)c(I)c1C(=O)O 587179885 IJTMMFJSJCAKJV-UHFFFAOYSA-N 421.557 2.454 0 1 HEAF CCNC(=O)NC[C@@H]1O[C@H](Cc2cc(CN(C)Cc3ccccc3)on2)CC[C@@H]1O 2356682692 QHMWPJIUIBKBLC-JBACZVJFSA-N 416.522 2.077 0 1 HEAF CC(C)(CO)[C@@](CCc1ccc(Cl)cc1)(Cn1cncn1)OP(=O)(O)O 2356855687 RSIWUZQNFRIBIY-MRXNPFEDSA-N 403.803 2.431 0 1 HEAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCc4ccccc4C3)ccc21 4971618 PNTBDEDGOBTUIU-UHFFFAOYSA-N 412.511 2.344 0 3 HEAF COc1ccc(S(=O)(=O)n2c(CCN3CCOCC3)nc3ccccc32)cc1 32303474 NIQAWBHCACMOSZ-UHFFFAOYSA-N 401.488 2.157 0 3 HEAF N=C(N)c1cccc(OCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 1549840 XTFNPRDJTOXNCC-UHFFFAOYSA-N 424.482 2.303 0 1 HEAF COC(=O)C[C@@H]1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2OC 13216061 HTYSQIPYHSIWAC-ZDUSSCGKSA-N 406.394 2.137 0 1 HEAF CC[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@@H]1CC(=O)NCCN1CCCC1 25432843 RTSBZCKDBBZENZ-RBUKOAKNSA-N 407.580 2.326 0 1 HEAF biogenic COc1ccc2cc(-c3cn([C@@H]4C(=O)N5[C@@H](C(=O)O)[C@@H](C)S[C@H]45)nn3)ccc2c1 28869338 AFRCQWYMOMDPCJ-PVFBKLFWSA-N 410.455 2.405 0 1 HEAF COc1ccccc1-n1c(-c2cccc(O)c2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 45300499 XGJQUHDUEPMZTR-UHFFFAOYSA-N 403.398 2.046 0 1 HEAF O=C1NCCCC[C@H]1N(Cc1csnn1)S(=O)(=O)c1ccc(Cl)cc1 71340821 JVPMLEYHDHOIMN-CQSZACIVSA-N 400.913 2.051 0 1 HEAF CNC[C@@H]1OCCCC[C@@H](C)Oc2ccc(N)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95850305 XRGBJGDCXQTJDT-LHUKNYEISA-N 407.555 2.284 0 1 HEAF CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=C/Nc1cccc(C(=O)O)c1)C(=O)N2 143992972 CSAINDBJVLHIRO-YBEGLDIGSA-N 401.444 2.477 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4F)C(=O)[C@@H]3[C@@H]3CCCN32)cc1 169290238 VNTJEIFFQJSQLH-YRPNKDGESA-N 406.461 2.430 0 1 HEAF Cc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(OCCO)n2)n1 205284705 FDWWIGOCXPONRP-HUUCEWRRSA-N 405.462 2.203 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC)c(F)cc3[nH]2)[C@@H](C)O)cc1 586939871 YHSROUFOAAEGKT-BMLIUANNSA-N 409.439 2.120 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2F)CC12CC2 1857764761 SPCAFPJRCLLTAO-INIZCTEOSA-N 401.467 2.387 0 1 HEAF COc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O 4884214 AUIWJNSUJUZXSR-UHFFFAOYSA-N 404.444 2.250 0 3 HEAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4 13556297 MWDHYRWFFNTLOV-JOCHJYFZSA-N 406.394 2.198 0 1 HEAF CCO[C@]1(c2ccc3c(c2)OCO3)OC[C@@H]2[C@@H](c3ccc4c(c3)OCO4)OC[C@@]21O 14855355 SMUUQZPJBCXLQR-FPHUIIFBSA-N 414.410 2.482 0 1 HEAF biogenic Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)n1 29404191 IHFUNIOKDHJBLT-UHFFFAOYSA-N 412.471 2.377 0 1 HEAF CCOC(=O)CN1CCN(c2ncc(C)c(NCCc3ccc(OC)cc3)n2)CC1 82204175 BKWKCVVOFPXMCA-UHFFFAOYSA-N 413.522 2.133 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)c3cnccn3)C23CN(C(=O)CC)C3)cc1 95794336 ZGFDLKBTWVUNFX-QVFBZMBBSA-N 406.486 2.101 0 1 HEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1cccc(F)c1 95906627 NHNXJUORNMSYKZ-ZCNNSNEGSA-N 413.449 2.338 0 1 HEAF N[C@H]1[C@@H]2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12 102130508 BFMJNAPMQIVZIG-ZUSKZHGZSA-N 415.371 2.500 0 1 HEAF CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(C)c23)cc1 103253960 TZSVIVMHMNJWQV-PFKOEMKTSA-N 411.498 2.075 0 1 HEAF O=S(=O)(c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1)N1CCOCC1 587177661 SGEFUPZKMVXTFW-UHFFFAOYSA-N 401.423 2.266 0 1 HEAF C=CC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 587243390 FIDYNUFFIGIJMV-UHFFFAOYSA-N 412.471 2.375 0 1 HEAF COC(=O)[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C(=O)OC)CC1=O 587522875 IHVSELMXUIXQCU-VVBPWWLESA-N 400.427 2.211 0 1 HEAF COc1ccc(CCNC[C@H](N)[P@](=O)(O)C[C@@H](Cc2ccccc2)C(=O)O)cc1 653895472 XGTZMRSSJSALMZ-UYAOXDASSA-N 420.446 2.326 0 1 HEAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn(C(F)(F)C(F)F)c3ncccc13)C2 1772638922 JKNDXFWDJCEQPE-VXGBXAGGSA-N 400.376 2.442 0 1 HEAF COC(=O)CCC=C=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@@H](O)COc1ccccc1 2356330864 BYNHBQROLKAEDQ-POWAHBHTSA-N 402.487 2.395 0 1 HEAF CC[C@@H](C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 4089741 XDJRPBOTYGEWOQ-OUDVLWQGSA-N 417.550 2.095 0 3 HEAF O=C(NC[C@@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 13739782 WJBDCKCHOPXOKC-ZDUSSCGKSA-N 415.247 2.371 0 1 HEAF CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC)c1=O 13826993 ZUVCBMUGYDVTKR-MDZDMXLPSA-N 414.462 2.133 0 1 HEAF CCCCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29471423 JATGKAYJFLXREG-LJQANCHMSA-N 416.518 2.390 0 1 HEAF O=C(NCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O 95554180 WKUTYURYKGUAPC-UHFFFAOYSA-N 414.376 2.035 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)NC[C@H]1C 95688599 BCEADABJMKBPCA-ZRGWGRIASA-N 406.527 2.310 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)NC[C@H]1C 95867989 GXYSNJVSCGSMHJ-BIENJYKASA-N 416.478 2.021 0 1 HEAF CSc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103253237 MHKJQABPRYEFNO-WVSUBDOOSA-N 413.455 2.178 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3c(Cl)cncc3[nH]2)n1 587185488 KERKEAIQYJIYMC-UHFFFAOYSA-N 403.567 2.164 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cccc(C(=O)O)c3[nH]2)c1 587229363 ANFNCPIAXMXADY-UHFFFAOYSA-N 410.430 2.209 0 1 HEAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587230712 LVOJANCMWIXWSC-HZPDHXFCSA-N 411.506 2.355 0 1 HEAF N[C@@H](O)C1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1 1772611458 YYLFYKCIIOUEKO-KRWDZBQOSA-N 400.870 2.129 0 1 HEAF O=C(c1nc2ccccn2c1CNC[C@H]1OCCc2ccccc21)N1CCOCC1 23129076 DQRUAMMKPFTAHC-HXUWFJFHSA-N 406.486 2.210 0 3 HEAF CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 758571 VAEHHXMMDQCZCL-MRXNPFEDSA-N 402.495 2.042 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2ccco2)C1 4545966 LCOAMUQNUYIYMP-ZCNNSNEGSA-N 414.502 2.399 0 1 HEAF C[C@H]1CN(c2nc(Nc3ccncc3)nc(NC3Cc4ccccc4C3)n2)CCN1 45300774 VLKPPDYLOIXDDP-HNNXBMFYSA-N 402.506 2.388 0 1 HEAF CC(C)(O)[C@H](CC1CC1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1 207345364 COYOROFWIHPEIU-HNNXBMFYSA-N 410.465 2.390 0 1 HEAF O=C(O)CCC(=O)N1CCC2(C/C=C/Cc3ccccc3OCCNC2=O)CC1 618016896 ILMAETJWUHIZJL-ONEGZZNKSA-N 400.475 2.158 0 1 HEAF CC(=O)N1C[C@@H]2CN(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)C[C@@H]21 653678282 TXUARODLKLMPSW-ZFWWWQNUSA-N 416.432 2.267 0 1 HEAF COC(CN1CC[C@H](n2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)C1)OC 1857565810 IWXNQMMSAQQELA-AWEZNQCLSA-N 411.462 2.275 0 1 HEAF Cc1cccc(-n2cc(-c3ccc(NS(=O)(=O)c4cnc(O)nc4O)cc3)nn2)c1 1857570791 HOJUVFQNCYJSNY-UHFFFAOYSA-N 424.442 2.245 0 1 HEAF CC[C@@H]1Cc2cc(OCCNC(C)=O)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 1857650222 OPZDCLZEJGBUBU-CQSZACIVSA-N 400.431 2.244 0 1 HEAF Fc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1 21040023 KHQUUMKKXZTNQA-UHFFFAOYSA-N 405.481 2.291 0 1 HEAF CO[C@H]1C(=O)N2c3c(cn(C(=O)C(C)(C)C)c3-c3ccccc3)CS(=O)(=O)[C@H]12 27748310 FSLHKLPJOUIMEB-FUHWJXTLSA-N 402.472 2.458 0 1 HEAF O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(F)ccc21 66252830 KVLACVITSFCYHI-UHFFFAOYSA-N 404.341 2.296 0 1 HEAF Cc1cc(O)c(=O)c(O)c2c1C[C@@H]([C@](C)(O)CS(=O)(=O)c1ccccc1)CC2 72107621 LZTDORCVXUJSHY-LHSJRXKWSA-N 404.484 2.096 0 1 HEAF C/C=C/c1ccc([C@H]2[C@H](CO)N(C(=O)c3cnccn3)C23CN(C(=O)C2CC2)C3)cc1 95797625 NRVGRFVFUMEPDQ-UYUITFNMSA-N 418.497 2.101 0 1 HEAF O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(F)cc1 95903391 HLEVUUGCLHHQOW-AABGKKOBSA-N 419.497 2.148 0 1 HEAF CS(=O)(=O)Nc1ccc([C@]2(O)CC[C@@H](NC(=O)CCc3ccccc3)CC2)cn1 100071215 PHZVOGXJOFHGSO-RVWIWJKTSA-N 417.531 2.332 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cccc(N3CCCC3)c2)nn1 114076982 YRTJJYKZLPYTIN-UHFFFAOYSA-N 405.506 2.451 0 1 HEAF CC(=O)N1CCC(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1 142492717 IMOHSNJTYIOKIJ-UHFFFAOYSA-N 408.502 2.437 0 1 HEAF O=C1c2ccccc2[S@@](=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 253652050 USADELFLOVXKHA-MUUNZHRXSA-N 419.938 2.211 0 1 HEAF COCCC(=O)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C1CCCCC1 473108838 OSVDJOYBXAHAAI-UHFFFAOYSA-N 419.522 2.053 0 1 HEAF COc1ncccc1[C@@H]1C(C(N)=O)=C(C)N=C2N=C(SCc3ccccc3)NN21 473135041 DZHHKJWNHWVSPM-MRXNPFEDSA-N 408.487 2.370 0 1 HEAF CCOc1ccccc1[C@](N)(c1nc2ccc(S(N)(=O)=O)cc2[nH]1)C(F)(F)F 587091958 JWPPZTDYGAABSP-INIZCTEOSA-N 414.409 2.374 0 1 HEAF COc1ccc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1OC(C)C 963204281 LPXHVGOABOIJDP-FTRWYGJKSA-N 410.474 2.053 0 1 HEAF C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)Nc1ccc2nc[nH]c2c1 1911579790 ALRGVEFDZKZOSV-LLVKDONJSA-N 406.450 2.384 0 1 HEAF CC(C)(C)c1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccc3c(c2)OCO3)n1 2356418587 OKSDWBXRKAOEBB-MANSERQUSA-N 413.518 2.193 0 1 HEAF COc1cc(O)cc([C@@H]2OC[C@]3(O)[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)c1 2356456173 TZNWKWRRIVDBOS-CGRMTHRGSA-N 404.415 2.314 0 1 HEAF CC(=O)OC[C@H](O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 640102 VUUVQSSKKHJUHI-XKMUXQCMSA-N 406.519 2.144 0 1 HEAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4533647 GBTUNDMMFWBBRY-YRPNKDGESA-N 412.486 2.499 0 1 HEAF COc1cc(O)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1 13764562 CYLRLGCCLYSRGB-UHFFFAOYSA-N 413.522 2.122 0 1 HEAF CC[C@@H](C(=O)OC)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45300218 RDCOWBIDDUCJOO-AWEZNQCLSA-N 416.405 2.247 0 1 HEAF Cn1c(=O)c2c(nc(CCSc3ccc(Br)cc3)n2C)n(C)c1=O 84732457 LMMXETZQNWAPNR-UHFFFAOYSA-N 409.309 2.068 0 1 HEAF O=C(N[C@@H]1CCC[C@H](C(=O)NN2CCOCC2)C1)NC12CC3CC(CC(C3)C1)C2 84758558 JHWIVUUPPUBZQX-IZBXYKSJSA-N 404.555 2.177 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)NC[C@@H]1C 95688212 GXYSNJVSCGSMHJ-NJSLBKSFSA-N 416.478 2.021 0 1 HEAF NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1 102913797 AWDMEPYOBMQXRW-UHFFFAOYSA-N 407.402 2.362 0 1 HEAF O=C1CC[C@@H](CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc3c2OCCO3)N1 103239960 CDPGVEXPDKAFOA-INIZCTEOSA-N 420.462 2.066 0 1 HEAF COc1ccc([C@@H]2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC 116829515 QAEYMQNCXINIFS-SFHVURJKSA-N 407.474 2.010 0 1 HEAF COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2[C@H](C)O[C@H]1O 238757308 FJDXDMYSHIZPER-UHDOGEOTSA-N 400.475 2.238 0 1 HEAF Cn1cnc2c(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)ccnc21 299835215 MBCIMJULLINMDG-UHFFFAOYSA-N 408.506 2.159 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(N)c(N)cc2[nH]1 586945489 HSPWSIACHSKACX-LBPRGKRZSA-N 401.492 2.160 0 1 HEAF CCCCN1C(=O)c2cccc3c(NC(=O)CNCCCNCCCN)ccc1c23 1857537668 WKMCNVHSHKMEOD-UHFFFAOYSA-N 411.550 2.457 0 1 HEAF NCc1cc(NC(=O)c2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1 1857556856 LKQQLMGYLIRUEF-AWEZNQCLSA-N 408.380 2.018 0 1 HEAF C[C@@H](Cc1ccc(OCO)c(OCO)c1)[C@@H](C)Cc1ccc(OCO)c(OCO)c1 2356647375 KRTLPTKBTJJIOM-HOTGVXAUSA-N 422.474 2.058 0 1 HEAF COc1ccc(OC)c(S(=O)(=O)N2C[C@H]3C(c4ccccc4C)=NO[C@H]3C2)c1 205223973 ZHUCNDSOYAXFAF-AEFFLSMTSA-N 402.472 2.436 0 3 HEAF C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4533660 XMCMXCREUODMES-YTQUADARSA-N 400.475 2.009 0 1 HEAF NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N[C@@H]1CCC(F)(F)C1 29038950 BOUVGPHRPFKBOW-MRVPVSSYSA-N 422.251 2.495 0 1 HEAF NS(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 49033472 QYSKUOOJFFFYCZ-UHFFFAOYSA-N 411.487 2.371 0 1 HEAF CCc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12 68208285 MBJXNRMFNNYLBI-FQEVSTJZSA-N 418.519 2.199 0 1 HEAF CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)[n+]([O-])c(C)n2O)c1Cl 103205414 GGWVCNFBTHDSCO-UHFFFAOYSA-N 402.856 2.052 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)n1 116823968 OANNWSODDZUOAK-IYBDPMFKSA-N 407.453 2.022 0 1 HEAF NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(F)c(F)c(F)c2F)cc1 169348841 MBHCVTYUDYNJRJ-UHFFFAOYSA-N 407.370 2.017 0 1 HEAF C[C@@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C 220947300 IXRIVTBXLYNJMB-LBPRGKRZSA-N 409.471 2.362 0 1 HEAF N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)nc3)n2)cnc1N1CC[C@H](F)C1 221244906 KICBHADEJMSZET-AWEZNQCLSA-N 404.409 2.196 0 1 HEAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CC[C@H](O)C3)[C@@H]21 299831633 RDLSULOPTIRHKK-XBQLCILLSA-N 412.361 2.324 0 1 HEAF CCOC(=O)C[C@@]1(CN(C)C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705087 JJICJGIREKPDIW-YOEHRIQHSA-N 406.376 2.154 0 1 HEAF Cc1cnc(C(=O)Nc2csc([C@@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)cn1 1772571381 RVLGYTRATZMUDO-PSVSLLHZSA-N 404.521 2.385 0 1 HEAF COc1n[nH]c2cc(NC(=O)N[C@H](c3ccccc3)c3ccnn3C)nc(CO)c12 1772574105 FBRSDDHYKSAHHO-GOSISDBHSA-N 407.434 2.103 0 1 HEAF CC(C)C[C@@H]1NC(=O)[C@@]23[C@@H]1[C@@H](C)C(CO)=C[C@@H]2[C@@H]1[C@](C)(O)CCC[C@@]12CC[C@@]3(O)O2 2356325591 QATSZQQBBVIJIU-YHGLZMBWSA-N 419.562 2.121 0 1 HEAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(-c4ccccc4)cn3)[C@H]2O)cc1 2356605919 VNJCESFXRILWKN-VROINQGHSA-N 407.470 2.374 0 1 HEAF CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](C(=O)O)[C@]3(C)CC[C@H]21 34171101 PBUVGUSIKXPSSN-IVPDFOHXSA-N 420.502 2.092 0 3 HEAF in-vitro COC(=O)[C@@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1ccccc1F 96019071 LGTHUYBSINOYHQ-IBGZPJMESA-N 406.479 2.015 0 3 HEAF CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)COC)CC2 12041691 BYNHOFTXBGOWJZ-YADHBBJMSA-N 423.513 2.478 0 1 HEAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCO)CC(=O)N12 15956583 ZTMRUEOYZLKURH-XXBNENTESA-N 419.481 2.244 0 1 HEAF biogenic C[C@@H](CCc1ccc2c(c1)OCO2)NC[C@@H](O)c1ccc(O)c(C(=O)N(C)C)c1 26986107 VGHUGWWPTIFURX-IFXJQAMLSA-N 400.475 2.467 0 1 HEAF O=C(O)C[C@H](c1cnc[nH]1)N(Cc1nc[nH]n1)C1CCN(Cc2ccccc2)CC1 28339785 BRFIBDSXVVDPQD-LJQANCHMSA-N 409.494 2.210 0 1 HEAF Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(OCCN4CCOCC4)ccc23)[nH]n1 38215997 HWBBVGKLCBLJGG-UHFFFAOYSA-N 412.494 2.464 0 1 HEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)N[C@H]3CCCCNC3=O)co2)cc1 82072743 MQRWVQAMRCUMRB-WMZOPIPTSA-N 410.474 2.040 0 1 HEAF COc1ccc(NC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1S(=O)(=O)N1CCOCC1 102873106 WCYWEQDPJHWOPT-OAGGEKHMSA-N 408.520 2.481 0 1 HEAF CNCC[C@@]1(O)C(=O)N(c2c(O)ccc3[nH]cc(CCN(C)C)c23)c2ccccc21 147519560 BUAMVCSJOZBROF-QHCPKHFHSA-N 408.502 2.453 0 1 HEAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)cc2N1 587124163 LXAFINWJTGORNL-HQJQHLMTSA-N 400.386 2.381 0 1 HEAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn([C@@H]4CCS(=O)(=O)C4)c1C)[C@@H](C2)C3=O 587453467 SQQPQWXXYXHUEK-IAMHBRQHSA-N 402.472 2.357 0 1 HEAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CCN(C)C)nn3)ccc2O)c1 653700744 VPIVWXOMZCDUPT-UHFFFAOYSA-N 409.446 2.116 0 1 HEAF COc1cc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc(OC)c1OCC(=O)O 963016855 COESXIQVNRATAE-ZSEKCTLFSA-N 412.442 2.310 0 1 HEAF Cc1c(O)ccc2c1[C@]1(C=C(Nc3nn[nH]n3)C[C@H](CC(C)C)C1)N[C@H](C(=O)O)C2 963491381 NAUOCWWNVGBVNQ-PCMMCCAGSA-N 412.494 2.460 0 1 HEAF COc1ccc(Cn2c(=O)c(-c3nc(S(C)(=O)=O)n[nH]3)cc3ccccc32)cc1 1857752169 NKOSRVCRTNEFIL-UHFFFAOYSA-N 410.455 2.247 0 1 HEAF CC(=O)OCC1=C2C(=C[C@](C)(O)CCC(=O)[C@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O 2356490549 NBTFKBRLSOXNHP-LEXZLQQCSA-N 420.458 2.305 0 1 HEAF Cc1nn([C@@H](C)C(=O)NCc2ccccn2)c(=O)c2nn(-c3ccccc3)c(C)c12 6901552 HVDDHYHXXNVWGO-INIZCTEOSA-N 402.458 2.471 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1cccs1 26571741 MHIFJQGGWYMHDA-ADQWLHOYSA-N 408.520 2.465 0 1 HEAF O=C(O)CCc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1C(=O)O 29308294 GPNNVIVBATZBGX-UHFFFAOYSA-N 410.430 2.416 0 1 HEAF Nc1nc(Cl)c(/C=C/c2ccccc2Cl)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 73161118 SFRWAWNNVHJTCS-MYQGVOROSA-N 411.289 2.051 0 1 HEAF CCCN(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95726080 SIYLSUCSDALFCR-WOSRLPQWSA-N 414.344 2.406 0 1 HEAF COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccc(C)cc3)cc1)[C@H](CO)N2C(C)=O 95794739 JWPCYRSBUYJDNF-JTHBVZDNSA-N 408.498 2.196 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cccc(Cl)c4)nc23)N1 205037695 YEXXBNYNPGHHAM-AUWJEWJLSA-N 424.852 2.144 0 1 HEAF CN1CCN(c2ncc([C@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)s2)CC1 963224957 IVERSSHSXSWESN-HKUYNNGSSA-N 409.515 2.131 0 1 HEAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3C(=O)CCC(=O)O)Oc3ccccc32)cc1 2356301950 INBFWRQYLABEHQ-PKOBYXMFSA-N 424.453 2.455 0 1 HEAF COc1cccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c1 2941784 OHPHGRJRFZCAAZ-UHFFFAOYSA-N 421.453 2.373 0 3 HEAF CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1 4669407 PXTSCOATFFDXEH-UHFFFAOYSA-N 410.584 2.269 0 3 HEAF O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1cccc(F)c1 13659662 RPDVXHDPRLXNGS-UHFFFAOYSA-N 406.479 2.266 0 3 HEAF CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCN(C)C)cc2c1 4133443 CGFAXLIUQCTCKI-UHFFFAOYSA-N 417.623 2.280 0 1 HEAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H]2CCCC[C@@H]2C[C@@H]1C(=O)O 6020068 AHYHTSYNOHNUSH-YCVVXREPSA-N 402.491 2.295 0 1 HEAF COc1cc([C@H]2C3=C(Cc4cc5c(cc42)OCO5)[C@@H](O)OC3=O)cc(OC)c1OC 28712878 JZUAMELITULWQG-NQIIRXRSSA-N 412.394 2.301 0 1 HEAF COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 66136703 HUNDNZUNCNQCRK-LJQANCHMSA-N 422.529 2.480 0 1 HEAF O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3CC[C@@H](C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1 103241120 XTJBCFNMRKMFGP-QGZVKYPTSA-N 413.499 2.376 0 1 HEAF COc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(Cl)cc1)CC2 169702809 RJJMRLBBLFSHON-UHFFFAOYSA-N 417.893 2.470 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)N=C(N)O[C@H]4C[C@H]43)c2)c(C)n1 226089482 KNLYATVYPPDCEE-AGMRTUQYSA-N 421.379 2.379 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2ccn(C)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587765311 SLFNSGGYNBROMB-YPMLDQLKSA-N 424.270 2.497 0 1 HEAF O=C(Nc1cc2[nH]nc(N3C[C@@H]4CC[C@H](C3)O4)c2cn1)N[C@H](CO)c1ccccc1 1772599806 LAHAPUZDZJXZDD-RVKKMQEKSA-N 408.462 2.181 0 1 HEAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(NC(=O)c4ccc(F)c(F)c4)CC1)[C@@H](C3)C2 1772657418 PUPOOLGJOPRECI-PSIDHSJWSA-N 417.456 2.024 0 1 HEAF COc1ccnc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)c1 1857559339 FRBWDRLXXCVBMS-QGZVFWFLSA-N 411.384 2.289 0 1 HEAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cn1cc(C)cn1 1857620719 QFFDFNDUCBUKSK-UHFFFAOYSA-N 417.473 2.474 0 1 HEAF CCCCCC[C@H](O)CCCCCCC=CC[C@H](O)[C@H](O)[C@](N)(CO)C(=O)O 2356593752 VYUHMYFZWTWSOT-VNYTWHDVSA-N 403.560 2.101 0 1 HEAF Cc1cccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CCc2ccccc2)c1 61907688 UVLKJRKNOSDOTL-NRFANRHFSA-N 400.500 2.424 0 3 HEAF Cc1cc(CN2CCCC[C@@H]2CN(C)c2nc(N)n3nc(-c4ccco4)nc3n2)no1 13612441 BLMCWULLZFZSKV-OAHLLOKOSA-N 423.481 2.149 0 1 HEAF CC[C@@H](OC(C)=O)[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(OC)c3OC(C)=O)[C@@H]2O1 40425363 KHLTVNGWJNYUGB-RMRKRWHISA-N 408.403 2.340 0 1 HEAF CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(F)c2)cc1 40955406 HTPCWPVYNDSILH-HNNXBMFYSA-N 416.902 2.423 0 1 HEAF CS(=O)(=O)N1CCCc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 95573888 ULLNLEZFAOIXED-UHFFFAOYSA-N 409.485 2.003 0 1 HEAF CC[C@@H](C(=O)O)N1Cc2sc(N3CCN(c4ccccc4)CC3)cc2S1(=O)=O 95603955 STHJDHRCLMKMGY-HNNXBMFYSA-N 421.544 2.442 0 1 HEAF O=C(NC1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95797306 BPBLEZXYJXVDJY-QZNHQXDQSA-N 420.513 2.372 0 1 HEAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95893399 XGQIPERYCRRGOG-NUJGCVRESA-N 412.408 2.068 0 1 HEAF CC(C)(F)C(=O)N1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@H]2C1 208194592 HQQONCVLYGCKBV-PPHDSNJXSA-N 415.431 2.171 0 1 HEAF COC(=O)C1=CN(C)C(=O)[C@@H]2C(CN3CCN(Cc4cccc(C)c4)CC3)=CC[C@H]12 1857600685 GBNVAXQQDFKWNP-IFMALSPDSA-N 409.530 2.204 0 1 HEAF Cc1ccc2c3c1C[C@H](C)C3=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]21 2356306494 CXGDQGDDDJIUNV-XIDFFDRJSA-N 416.558 2.300 0 1 HEAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21)c1ccc(Cl)cc1 2356841364 NHQDEQASJWXVNP-NCXUSEDFSA-N 409.891 2.370 0 1 HEAF CC(C)(C)NC(=O)[C@H](c1ccc(OCC(N)=O)cc1)N(C(=O)c1cccnc1)C1CC1 4399704 JLTBMZPBMUPNOY-FQEVSTJZSA-N 424.501 2.206 0 3 HEAF CCN(CC)c1ncnc2c1ncn2[C@H]1CN(Cc2ccc(F)cc2)C[C@@H](CO)O1 61902331 UTLAFRHCSFQJQR-ZWKOTPCHSA-N 414.485 2.204 0 3 HEAF CC(=O)N1CCC2(CC1)C[C@@H](NC[C@@H]1CCCO1)c1cc(C(=O)N(C)C)ccc1O2 5071333 AZZKRTQBGGBRDT-AZUAARDMSA-N 415.534 2.362 0 1 HEAF CC(C)C[C@H](NC(=O)CCc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819071 KYJHBJPEBQLNOM-YDHSSHFGSA-N 412.486 2.053 0 1 HEAF CC(C)CCNc1nc(NCCO)nc2c(NCCC(C)C)nc(NCCO)nc12 28710662 FENQGHDFXDPDQU-UHFFFAOYSA-N 420.562 2.144 0 1 HEAF CCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1 72317255 UIRKZMHTWRSYJH-UHFFFAOYSA-N 403.446 2.474 0 1 HEAF CC(C)N1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C1=O 95583782 YBXYUUGTTIQQAH-HKUYNNGSSA-N 424.457 2.478 0 1 HEAF Cc1ccc2c(c1)CCN2CC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)C(C)C)CC1 101500624 HEVCEZCUIRMLFE-IZAXUBKRSA-N 407.580 2.360 0 1 HEAF NS(=O)(=O)Oc1ccc2c(c1)CN(C(=O)c1ccc(N3CCCCC3)cc1)CC2 103301360 YVPIZQVAIDXUSR-UHFFFAOYSA-N 415.515 2.458 0 1 HEAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N1CCC[C@@H]1C(=O)O 145939491 SZHLJUMUJCYLMK-MLGOLLRUSA-N 413.430 2.037 0 1 HEAF CCOC(=O)C1CCN(C[C@@H](c2ccccc2)N2CCN(CCOC)CC2)CC1 198338349 MJJQJIIBNYYEDT-QFIPXVFZSA-N 403.567 2.267 0 1 HEAF O=C(NC1CCOCC1)c1cccc(NC[C@H](O)CN2CCc3ccccc3C2)c1 219779554 JFNXEXZXOMAHCI-QHCPKHFHSA-N 409.530 2.427 0 1 HEAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(C)CC2)cc1 2356321168 UIAFSNMWUCOONI-AABGKKOBSA-N 421.607 2.416 0 1 HEAF CN1CCN(Cc2cccc(C(=O)OCN3c4cc(Cl)ccc4O[C@H]3O)c2)CC1 26501356 VEBSLHRQERAKPB-OAQYLSRUSA-N 417.893 2.377 0 1 HEAF C[C@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1)C(N)=O 27301079 JRPKAXMNMBIYGN-JTQLQIEISA-N 405.863 2.258 0 1 HEAF CN(C)CCCN1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1 45192813 ATCQWCVCWVHMPZ-UHFFFAOYSA-N 411.428 2.465 0 1 HEAF COc1ccc([C@@H]2C=C(c3ccc(N)cc3)N=C3SC(S(N)(=O)=O)=NN32)cc1 72180671 JCTSXSFMKREQAY-INIZCTEOSA-N 415.500 2.338 0 1 HEAF O=P(O)(O)C(Nc1cncc(-c2ccc(OC3CC3)cc2)c1)P(=O)(O)O 84739116 QCLQOQRSHDMFKS-UHFFFAOYSA-N 400.264 2.341 0 1 HEAF in-vitro CC(C)NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO 95675494 IVGXTVZUVQFGHY-ZHALLVOQSA-N 405.474 2.090 0 1 HEAF O=C(NC1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95866517 BRBDFTGWJNSNLT-QZNHQXDQSA-N 420.513 2.372 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)OC)O[C@H]1CO2 95892284 KAEFHXOWIKKRGO-HFTRVMKXSA-N 419.478 2.162 0 1 HEAF CN(CC(=O)Nc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140394533 SYCAONFXQKHLNO-FQEVSTJZSA-N 401.417 2.015 0 1 HEAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1F 205038117 MCNLPDKUXNUBNL-SOOGHKCXSA-N 422.424 2.191 0 1 HEAF CCCCc1ccc(Nc2nc(N)c3ccn([C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 253685692 HKUYFUJIZVTTMR-AXUOBQJMSA-N 411.506 2.375 0 1 HEAF NS(=O)(=O)c1cccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12 587150681 SZZQSOYANFFWOT-NSHDSACASA-N 406.414 2.005 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3c(Cl)nccc3[nH]2)n1 587185359 JAPRINJIVFLGQL-UHFFFAOYSA-N 403.567 2.164 0 1 HEAF CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)c2ccsc2CCN1C(N)=O 962717610 UPBDYPXILFDZMV-HNNXBMFYSA-N 419.450 2.387 0 1 HEAF CCOC(=O)[C@@H]1CCN[C@H](NCCOC)[C@@]12NCCc1c(Cl)cc(Cl)cc12 963127027 YTLFZXLQPCEMGV-GDIGMMSISA-N 416.349 2.069 0 1 HEAF C[C@@]1(CN2C(=O)CCC2=O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178344 JNBQPSNWLGUBGX-LRDDRELGSA-N 404.772 2.322 0 1 HEAF COc1cc2c(cc1OC)[C@H](C(=O)NCCN(C)C)[C@H](c1cccs1)N(C)C2=O 4760114 CTUVQGKZLKKYKX-OALUTQOASA-N 417.531 2.354 0 3 HEAF CCOC(=O)[C@H]1CCCN(C(=O)Cn2ncn3c(cc4sc(CC)cc43)c2=O)C1 6749523 FUXOFKHUPQCCPH-ZDUSSCGKSA-N 416.503 2.075 0 1 HEAF COc1cc(/C=C/C(=O)O[C@H](CO)COC(=O)/C=C/c2ccc(O)cc2)ccc1O 13452036 UZVGQMRUCKMBKQ-QAYXMUEYSA-N 414.410 2.280 0 1 HEAF COc1ccc2[nH]c([C@H](O)[C@H](O)c3nc4ccc(OC)c(OC)c4[nH]3)nc2c1OC 72140967 ASSOWCXBPZDEAK-IYBDPMFKSA-N 414.418 2.241 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95907376 WYRJXAPHTBDTBN-YSIASYRMSA-N 424.563 2.021 0 1 HEAF O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 299872681 IMHLLJHMUFLSAE-GZHDQSLTSA-N 424.478 2.075 0 1 HEAF O=C1c2ccoc2CC[C@H]1Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586906289 AUVATXNMHVUXLG-ZDUSSCGKSA-N 415.471 2.165 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)N1 587851035 UKZIBERZKFPUSE-XXKMHVGOSA-N 404.276 2.037 0 1 HEAF COc1cc(C(=O)N[C@H](CNS(C)(=O)=O)c2ccccc2)ccc1-c1cn[nH]c1 1772636885 IKBDBMJIRDOTCY-GOSISDBHSA-N 414.487 2.106 0 1 HEAF COc1ccnc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)c1 1857559338 FRBWDRLXXCVBMS-KRWDZBQOSA-N 411.384 2.289 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cc(O)ccc43)[C@H]2C[C@@H]1C(=COC)C(=O)OC 2356329959 NMCDDKQVMALEGH-FYVJEAPESA-N 400.475 2.406 0 1 HEAF CC[C@]1(O)CC[C@]2(CO1)[C@H]1CCC3=C4[C@H](C[C@H]3O)[C@H](C(=O)OC)C[C@]42CN(C)C1 2356405184 JQSUAFILVQFOIV-DBILAHJZSA-N 405.535 2.094 0 1 HEAF CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](OC(C)=O)C(C)=C2C=C[C@](C)(O)[C@@H]21 2356524931 GWKUMJYXLPVAEX-HGDZOZRDSA-N 404.459 2.241 0 1 HEAF CC=C1CN2[C@@H](OC)C[C@@]34C(=Nc5cc(OC)ccc53)[C@H]2C[C@H]1[C@@]4(CO)C(=O)OC 2356646116 QEUORUMWWMJRLO-VMJPAEAXSA-N 412.486 2.197 0 1 HEAF COc1cc2c(c(OC)c1OC)[C@H](c1ccc3c(c1)OCO3)[C@H](CO)[C@@H](CO)C2 2356651348 KXJNKVPSHWGEKB-SPYBWZPUSA-N 402.443 2.346 0 1 HEAF O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@H]1CCC(=O)N1C1CCCC1 4669415 MJPMHRZGIOIVLD-OAQYLSRUSA-N 416.541 2.388 0 3 HEAF C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CCN1 26470215 BONOVMVFLNIRBP-LLVKDONJSA-N 400.385 2.160 0 1 HEAF O=C1N[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc(F)cc1 36364315 UPADPZIYMLFHPP-HZPDHXFCSA-N 423.853 2.367 0 1 HEAF biogenic O=C(NCCCO)c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40379000 JAFBQTCRHOYOJJ-UHFFFAOYSA-N 423.404 2.228 0 1 HEAF CCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 40956101 IBNIZTOVOPEHQA-UHFFFAOYSA-N 422.460 2.347 0 1 HEAF CC(=O)O[C@H]1[C@H]2[C@H](O[C@H]3OC(=O)/C(=C\[C@H]4CCCC(C)(C)C4)[C@H]32)O[C@@H]1OC(C)=O 48999157 GOSUIVNRFQNSRC-UNWCTTPTSA-N 408.447 2.452 0 1 HEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCCC2(C)C)cc1 73169003 PJUOHSYHSYQWCM-QZTJIDSGSA-N 419.547 2.430 0 1 HEAF CN1C(N)=N[C@](C)(c2cc(-c3cccc(-c4nnco4)c3)cs2)CS1(=O)=O 219675377 AHQBEGBCTMLPIL-KRWDZBQOSA-N 403.489 2.270 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587823794 WCUQJIVYIYBGEV-YYSFKGJASA-N 422.250 2.252 0 1 HEAF O=C(N[C@@H]1CCN2C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]2C1)C1CCCCC1 2356658160 IJMNLYJZIGUHEJ-QRVBRYPASA-N 417.937 2.437 0 1 HEAF CC[C@H](C(=O)N1CCC2(CC1)OCCO2)n1c2ccccc2c2nc(=O)cc(C)n21 6794593 WUBQFFGSOPHRLI-QGZVFWFLSA-N 410.474 2.274 0 3 HEAF Cc1ccc(S(=O)(=O)C2(C(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)cc1 2467299 PCIDTROKYRBWLX-IAGOWNOFSA-N 412.511 2.109 0 1 HEAF O=C(NCc1cccnc1)c1ccc(N2CCC(N[C@H]3CCCCNC3=O)CC2)cc1 12452468 MZWDCCKIVKMODP-QFIPXVFZSA-N 421.545 2.239 0 1 HEAF COc1cc([C@H]2Oc3c(c(OC)cc4ccc(=O)oc34)O[C@H]2CO)cc(OC)c1O 13400478 IXSZNNRKGDOXQI-MAUKXSAKSA-N 416.382 2.398 0 1 HEAF biogenic Cc1cccc(NC(=O)N[C@@H]2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)c1 26820247 KKTVXTKJKYRMBP-FQEVSTJZSA-N 420.517 2.113 0 1 HEAF N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)cc(F)c1F 28820712 KRTKJOMGTJIRJK-SNVBAGLBSA-N 407.318 2.017 0 1 HEAF C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)N[C@@H](C)c1ccccc1)C(N)=O 66112629 VTIXXSCSULENMF-HKARXFIJSA-N 408.502 2.134 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]3C2)nc(C)c1C 116823363 KDHLPRRQACKDAW-IAGOWNOFSA-N 421.480 2.330 0 1 HEAF O=C(Nc1ccc(OC2CN(C(=O)[C@H]3CCCO3)C2)cc1)N1Cc2ccncc2C1 167239534 CRXWBXUHHYWNAF-HXUWFJFHSA-N 408.458 2.398 0 1 HEAF O=C(NCCN1CCOCC1)c1cccc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1 167469421 ITKBAZZYSKEEMA-UHFFFAOYSA-N 417.473 2.077 0 1 HEAF CSc1ccc2c(c1)c(C(N)=O)c(-c1ccccc1)n2C1=NNC(=S)N[C@H]1N 169347365 NOBCKXRUPXPUKW-MRXNPFEDSA-N 410.528 2.053 0 1 HEAF C[C@@H]1CCCN(C(=O)CC[C@@H](NC(=O)c2cc(-c3ccccc3)nn2C)C(=O)O)C1 473146797 DIVAEWJIJWMPTG-NVXWUHKLSA-N 412.490 2.309 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccnn2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581509 LTDQJJRKLOLQJV-XMSQKQJNSA-N 422.393 2.115 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@H](O)C(=O)c1ccccc12 587834992 UVMGIPZOUPFHFX-BJBLRFPOSA-N 404.235 2.492 0 1 HEAF NCc1cc(Oc2cccc(C(=O)N[C@H]3COCC[C@@H]3O)c2)nc(C(F)(F)F)c1 1857556652 YKIREQZRXFJDDM-GJZGRUSLSA-N 411.380 2.231 0 1 HEAF CC(C)=C1NC(=O)[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O 1857615045 LUDWRJUIKAQILK-HXOBKFHXSA-N 416.437 2.048 0 1 HEAF OC[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H](n2cnc3c(NC4CC4)ncnc32)O1 61907423 BVRLAWSYLGESDZ-DLBZAZTESA-N 414.897 2.446 0 3 HEAF CCCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)CC(C(=O)N2CCOCC2)=C1C 61921986 FYPDYAFSLSUYPO-QGZVFWFLSA-N 417.506 2.067 0 3 HEAF CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccc(Br)cc1 96021239 ZVQLDIJWDVYQFH-ZDUSSCGKSA-N 408.339 2.259 0 3 HEAF CCCCNC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cnccn1 4548076 GJEHOYMNPXNKBL-UYAOXDASSA-N 412.490 2.201 0 1 HEAF C[C@](CCCCn1cnc2c1NC=NC[C@@H]2O)(C(=O)O)C(=O)NC1CCCCC1 13807798 MZLLRNJSSPQALL-MGPUTAFESA-N 405.499 2.080 0 1 HEAF CC(C)[C@H](OC(=O)Nc1ccc(F)c(F)c1)C(=O)N[C@H](CC(=O)O)C(=O)CF 28131312 JVQDENRLFLLRNL-DOMZBBRYSA-N 404.341 2.036 0 1 HEAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(N)=O)CC1 34987866 FQFYLBXBUZWWLN-CQSZACIVSA-N 417.485 2.248 0 1 HEAF O=C(O)Cn1nnc(-c2cnc(N3CCN(c4cc(F)ccc4Cl)CC3)s2)n1 73222577 UBCCMDWWWBPHGT-UHFFFAOYSA-N 423.861 2.000 0 1 HEAF C/C=C/c1ccc([C@H]2[C@@H](CO)N(CC3CCOCC3)C23CN(C(=O)COC)C3)cc1 95794733 OONYGSFEYWXEGX-MTJWPJCDSA-N 414.546 2.134 0 1 HEAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2S(=O)(=O)C(F)(F)F 100733328 SQNFONLCAXSCLZ-XDQVBPFNSA-N 421.393 2.088 0 1 HEAF CC(C)(O)C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cn2)CC1 166602447 OQGPEBXEXSSERJ-UHFFFAOYSA-N 407.474 2.411 0 1 HEAF Cn1ccnc1[C@H](O)[C@@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1 205134363 XBMGVPADQNHDRH-OXQOHEQNSA-N 408.506 2.150 0 1 HEAF CCn1cnc2c3c(c(O)cc21)C(=O)O[C@@H](C)[C@H](C)C=CC(=O)[C@@H](O)[C@@H](O)CC=C3 254134165 VIJHFFKWROTCNY-HHNICDRHSA-N 414.458 2.207 0 1 HEAF COc1cc2c3c(c1)O[C@@H]([C@H]1O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]41)[C@@H](C2)C3=O 587450250 FDTVXBGXTXEQHJ-DWLBKJCYSA-N 418.442 2.208 0 1 HEAF O=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2cccn2)n1 653709677 GFLJFJOCVQQFGI-UHFFFAOYSA-N 411.441 2.015 0 1 HEAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCOCC1)c1ccc(C(F)(F)F)cc1 2356298058 PRFLOALXNZHYJN-LMMKCTJWSA-N 411.468 2.478 0 1 HEAF N=C(N)c1ccc2oc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)c3ccccc3)cc2c1 13776134 ROHIWLMIZZHECP-INIZCTEOSA-N 422.441 2.169 0 1 HEAF N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)S1 14963238 INBNOUFWNYZABT-WJDWOHSUSA-N 419.484 2.106 0 1 HEAF COc1cc([C@@H]2OC[C@]3(O)[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O 15217826 IIWORNRJBHZPOA-JTMTTYTKSA-N 404.415 2.314 0 1 HEAF biogenic COc1cc(C2=NN(C(N)=S)[C@H](c3ccc(N)cc3)C2)ccc1OCC(=O)O 28713524 CRGPRBPPOLIIFH-HNNXBMFYSA-N 400.460 2.136 0 1 HEAF COc1cc([C@@H]2Oc3cc(OC)c(OC)c(OC)c3C(=O)[C@@H]2O)cc(OC)c1OC 40878911 VKXWZILLSXZFPY-ROUUACIJSA-N 420.414 2.416 0 1 HEAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891936 WWXWQLOKDCUCLW-LESCRADOSA-N 419.478 2.160 0 1 HEAF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1 95899679 REWDXWDTTIUYLK-DOSUHQCWSA-N 402.491 2.336 0 1 HEAF Cn1cnc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3ccccc3F)cc2)c1 100108674 GMNZGGJWOJJWDN-CEQLMSFQSA-N 412.490 2.355 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CC[C@@H](O)C3)c2c1=O 143508744 SRYWLPWNSMQXJJ-SJLPKXTDSA-N 421.501 2.157 0 1 HEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@@H](SCCO)[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253855487 UHFHSHZVBZPCAR-ONUJKMDYSA-N 415.555 2.418 0 1 HEAF COc1ccc2c(c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(O)(O)C2=O 587821470 IJUHCBNLESEWRN-DYBLOJMWSA-N 422.250 2.252 0 1 HEAF COc1c(O)cc2ccc(=O)oc2c1[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963469799 KJOMKSOOJRCKJW-WHEQGISXSA-N 411.410 2.384 0 1 HEAF C[C@H](NC(=O)c1ncccn1)c1ccc(NC(=O)N2CC(c3ccc(=N)[nH]c3)C2)cc1 1857611762 CCDDCFJUHBTQAG-AWEZNQCLSA-N 417.473 2.406 0 1 HEAF CCCC[C@@H](O)CCCCCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356295141 FXXMVGILXWLPFO-QZTJIDSGSA-N 406.551 2.389 0 1 HEAF O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1ccccc1 2466738 PNUIKXHOMJGYHC-UHFFFAOYSA-N 402.435 2.270 0 3 HEAF O=C(O)c1cc(-c2ccc(F)cc2F)c2nc(N3CC[C@H](O)C3)c(F)cn2c1=O 6525181 CSFZGNJQAYVMIZ-JTQLQIEISA-N 405.332 2.048 0 1 HEAF CN(CCCCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O 26736943 BSYXOKUSJJYWAB-UHFFFAOYSA-N 409.356 2.113 0 1 HEAF CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3cc(C)ccn3)c21 49071637 AFNXLLBJVMVVLQ-UHFFFAOYSA-N 410.526 2.282 0 1 HEAF O=c1cc(CO)oc2cc3c(c(O)c12)C[C@@H](O)[C@](CO)(C/C=C/c1ccccc1)O3 85593570 SRIBZZUJAFWVFS-NCTPOAFISA-N 410.422 2.121 0 1 HEAF biogenic,in-vitro COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CCCCO 169326453 JAHUCJRURRJKRD-YKDLDXGSSA-N 403.475 2.062 0 1 HEAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCn5ncnc5C4)ncn3)c2c1 225559648 ZWTJACKRSBKWFD-ZDUSSCGKSA-N 406.450 2.045 0 1 HEAF CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C(Br)=NO[C@H]2C1 473153674 CCTJZICAYKLHNS-SRVKXCTJSA-N 404.305 2.491 0 1 HEAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2cccs2)c1 61908130 MSGHZBPCMXXAPA-SFHVURJKSA-N 410.492 2.234 0 3 HEAF CCCCN1C(=O)[C@H](CC(=O)NCc2ccco2)CC(C(=O)N2CCOCC2)=C1C 61921987 FYPDYAFSLSUYPO-KRWDZBQOSA-N 417.506 2.067 0 3 HEAF COc1ccc([C@@H]2[C@H](C(=O)N3CCC(C(N)=O)CC3)c3ccccc3C(=O)N2C)cc1 3657858 DAGPQXLWORTYAN-NHCUHLMSSA-N 421.497 2.330 0 1 HEAF CN(C)C(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)c(=O)n2C 13535247 BXPLXNIOYCKFRO-UHFFFAOYSA-N 405.502 2.174 0 1 HEAF CN([C@@H]1CCc2c(CC(=O)O)c3ncccc3n2C1)S(=O)(=O)c1ccc(F)cc1 43013177 NROVVWMGTIZNGL-CQSZACIVSA-N 417.462 2.438 0 1 HEAF CCN(CC)C(=O)[C@H]1CCCN(c2cc(-c3c(N)nn4cc(C)cnc34)ncn2)C1 45260435 GSPRHQQRHQRQGF-HNNXBMFYSA-N 408.510 2.162 0 1 HEAF C[C@]1(Cc2ccccc2)OC(=O)c2c1ccn(-c1ccc(S(N)(=O)=O)cc1)c2=O 96909319 LUMUKYLYKCOOME-OAQYLSRUSA-N 410.451 2.113 0 1 HEAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CC1 101012642 RCJFTOFXRXUNDJ-UHFFFAOYSA-N 410.455 2.222 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CC[C@H](C)O 169337631 CNEADBPJIPHAPD-DHUNFZPNSA-N 403.475 2.060 0 1 HEAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccncn2)C3=O)ccc2c1COC2=O 1772594383 YSVVEZLSQFIUJW-IBGZPJMESA-N 422.485 2.008 0 1 HEAF Cc1cc(C)n(C(=O)[C@@H]2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1 1857578426 PHEMBPYKKQICGL-CYBMUJFWSA-N 424.910 2.111 0 1 HEAF NS(=O)(=O)c1ccc(CCN=c2[nH]n3c(-c4cccs4)cnc3s2)cc1 1857614641 YKQNASVTJBTWDT-UHFFFAOYSA-N 405.530 2.243 0 1 HEAF CC=C1CN2[C@@H](OC)C[C@@]34C(=Nc5cc(OC)ccc53)[C@H]2C[C@H]1[C@]4(CO)C(=O)OC 2356646115 QEUORUMWWMJRLO-LMXJMXIWSA-N 412.486 2.197 0 1 HEAF O=C(Cn1[nH]cc2c3ccccc3nc-2c1=O)N1CCN(c2ccc(F)cc2)CC1 103711235 VHFHTTFYQAORIJ-UHFFFAOYSA-N 405.433 2.317 0 3 HEAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCN1CCOCC1 770471 YURUUCQQTLSLBO-PZJWPPBQSA-N 413.474 2.219 0 1 HEAF Cc1cc(Br)ccc1NC(=O)Cn1c(=O)c2ccccc2n(C)c1=O 2922883 LHMALDHELKIYSA-UHFFFAOYSA-N 402.248 2.410 0 1 HEAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4 13556298 MWDHYRWFFNTLOV-QFIPXVFZSA-N 406.394 2.198 0 1 HEAF NCCc1ccc(O[C@@H]2C=C[C@@]34c5cc6c(cc5CN(C[C@H]3O)[C@H]4C2)OCO6)cc1 15266246 WMQYROIEIDIUPE-LDLZHSJESA-N 406.482 2.121 0 1 HEAF biogenic C[C@@]1(c2cc(NC(=O)c3cnc(-n4cncn4)cn3)ccc2F)C=CSC(N)=N1 68197554 GGYSKNPJTWNUPH-SFHVURJKSA-N 410.438 2.239 0 1 HEAF CN1[C@H]2CC[C@@H]1CC(NC(=O)c1c(O)c3cccnc3n(-c3ccccc3)c1=O)C2 100759223 PKZJCCXPAPHAET-ZXFUBFMLSA-N 404.470 2.446 0 1 HEAF CN1[C@H]2C3[C@@H]4N(C)[C@@H]5C([C@H](c6ccccc6)C24CO)[C@@H]1C5(CO)[C@@H]3c1ccccc1 101085575 WZSQMXOEDSPYOP-ZOKCLODBSA-N 402.538 2.150 0 1 HEAF NC1=N[C@@](c2cc(NC(=O)c3cc4cncnc4[nH]3)ccc2F)(C(F)F)COC1 113658704 ZXPKASSOYIQBIN-SFHVURJKSA-N 404.352 2.197 0 1 HEAF Cn1c(=O)c2c(CC(=O)Nc3ccn(-c4ccc(Cl)cc4)n3)cccc2n(C)c1=O 117159469 YMZSYLUBFOARLT-UHFFFAOYSA-N 423.860 2.258 0 1 HEAF OCCN1CCN(c2nnc3n2-c2ccccc2C(c2ccccc2Cl)=NC3)CC1 169316143 SGSHHIKLPGQWPO-UHFFFAOYSA-N 422.920 2.386 0 1 HEAF COC(=O)[C@H]1C[C@]23CN(C)C[C@H](C[C@H](O)C4=C2[C@H]1CC4)[C@]31CC[C@@](O)(C(C)C)OC1 238752170 LXEHHFJDGSCIRP-FZARJOAYSA-N 419.562 2.340 0 1 HEAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(-n5cnnn5)cc4[nH]3)cc12 587038833 TUWIIGZJHOCIBB-JTQLQIEISA-N 407.463 2.286 0 1 HEAF CCN=c1nc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)[nH]c(=NCC)[nH]1 587662320 ZMADGAMMOGNLLF-UHFFFAOYSA-N 405.437 2.084 0 1 HEAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(O)(Cc2ccccc2)C1 1772640168 ZRGHJVPZDYIMTF-OAHLLOKOSA-N 409.490 2.234 0 1 HEAF COc1cc(C[C@@]2(O)C(=O)OC[C@H]2Cc2cc(OC)c(OC)c(OC)c2)ccc1O 2356410166 CMULELXVTIRWQI-QRQCRPRQSA-N 418.442 2.116 0 1 HEAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@H]4[C@@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356752018 HBILWPJKXRVWAT-VDNIJFPBSA-N 415.534 2.335 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1cccs1 61926005 JDVBLRRGSWXGNK-QGZVFWFLSA-N 412.920 2.440 0 3 HEAF CCCCn1nnnc1[C@@H](C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72134101 LUMBUEWMGRSZSJ-LJQANCHMSA-N 409.538 2.353 0 3 HEAF CCC(CC)[C@@H](C(=O)NCc1ccccc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 199245991 BRBNGQIMJGZPRQ-RTWAWAEBSA-N 401.551 2.431 0 3 HEAF C[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 254134078 KHPONAHKIUXRND-JHJVBQTASA-N 422.384 2.109 0 3 HEAF CC[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC3CC3)c2c1 2924006 RMSJDJMWBJORNZ-AWEZNQCLSA-N 403.504 2.374 0 1 HEAF COc1cc([C@H](O)[C@@H]2CO2)cc(OC)c1-c1c(OC)cc([C@H](O)[C@H]2CO2)cc1OC 13378031 FQTWUNWPYHHEKJ-UDKICSLYSA-N 418.442 2.252 0 1 HEAF biogenic CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1 82084258 FSRMQNKFHRHXSP-CQSZACIVSA-N 424.548 2.245 0 1 HEAF C/C=C1/CN2CC[C@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@H]1[C@]4(C(=O)OC)[C@H](OC(C)=O)O2 195466596 FCGKYGRIKFLOBO-BYUVYUSTSA-N 424.497 2.203 0 1 HEAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)/C(=C/[C@@H]4CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@H]1OC(C)=O 238787675 GOSUIVNRFQNSRC-HIQJNASTSA-N 408.447 2.452 0 1 HEAF CCC[C@@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@@H]12 299811278 BJDOEQCQNLBDBQ-OYDXOGPDSA-N 403.475 2.060 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)C(=O)[C@@H]2C[C@@H]2[C@@H](O)[C@@H]2CC=CC(=O)O2)cc1 2356621984 XGNLXIVLBLLTIG-WNQRMCIFSA-N 400.427 2.078 0 1 HEAF CC[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@@H](O2)[C@H](C)C(=O)O1 2356645171 HQBGZNNKSCTNKH-OQZODWCVSA-N 400.512 2.356 0 1 HEAF CS[C@]12Cc3ccccc3N1C(=O)[C@]1(SC)CC3=CC=C[C@H](O)[C@H]3N1C2=O 2356663142 VMAQUOXNRYDJGR-CPLUKWAASA-N 400.525 2.166 0 1 HEAF COc1ccc(C(=O)N2CCN(C)C(=O)[C@@H]2C)cc1OC1CCN(C(C)C)CC1 14967723 ANMLCTSCLARORC-INIZCTEOSA-N 403.523 2.250 0 3 HEAF CCOC(=O)c1ccc(NC(=O)c2c(NCc3ccccc3)[nH]c(=O)[nH]c2=O)cc1 15952720 XENUFLWSZPGHKS-UHFFFAOYSA-N 408.414 2.104 0 3 HEAF O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2cccs2)c1=O 25408109 TVGMKDWVNWXYRX-OLZOCXBDSA-N 404.513 2.340 0 1 HEAF biogenic CC(C)C[C@H](OC[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O 28016572 QHXUYFFSSPAUKC-ROUUACIJSA-N 406.479 2.420 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)cc2)[C@@H]2CCCCN2)sc1CO 84757987 MPPPCKJTSWYYFO-HOCLYGCPSA-N 406.483 2.021 0 1 HEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2 95688485 CNRVBXYBTSVRFK-AUSJPIAWSA-N 419.522 2.388 0 1 HEAF Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1 95921072 NFYAORHLODKCQX-NSHDSACASA-N 418.408 2.297 0 1 HEAF in-vitro OCC1CCN(c2nccnc2C2CN(c3ccc(Br)cn3)C2)CC1 145739197 RWIDHNPYQJMSBM-UHFFFAOYSA-N 404.312 2.447 0 1 HEAF N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)NCC(=O)O)cc3)o2)cc1 145967678 CZBSDTNUHWITEX-UHFFFAOYSA-N 407.382 2.264 0 1 HEAF CN1CCC[C@H]1COc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2[nH]ccc12 146429416 PLFYIWOUFTWZDE-AWEZNQCLSA-N 415.515 2.410 0 1 HEAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169299236 UJZZXCPUMDIVQI-BEELFGHMSA-N 408.498 2.161 0 1 HEAF Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1 473171691 UZRNIRHADJQRMD-NWDGAFQWSA-N 404.425 2.335 0 1 HEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccnc(Br)c4[nH]3)c2N)C1 586955376 PRARCYOOFNJOKO-UHFFFAOYSA-N 422.308 2.287 0 1 HEAF CCCCNS(=O)(=O)c1ccc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c1 587255661 LTNUBJAXRXBUSR-CQSZACIVSA-N 410.540 2.243 0 1 HEAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356322107 WVNVIBYUEOGQPH-XUVXKRRUSA-N 413.566 2.225 0 1 HEAF CCCC[C@H](Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1)C(=O)O 4248902 BBGOFMGKQNIJPM-LBPRGKRZSA-N 406.464 2.349 0 3 HEAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)c(OC)c1 16042993 LTOKCVCKJPYEAG-GCJKJVERSA-N 405.454 2.500 0 1 HEAF biogenic Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCC(C)CC2)cc1 73158844 HPKYTOZAQVXYSJ-JFUPDXTOSA-N 405.520 2.040 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)OCCN)C(C)C)cs2)c1 82082332 CKJKGOGNQYWCNG-MRXNPFEDSA-N 407.492 2.084 0 1 HEAF COCCOc1cc2c(c(N)n1)NC(=O)CN2Cc1ccc(CN2CCCC2)cc1 96932447 IEPXBLHWEZFHAC-UHFFFAOYSA-N 411.506 2.244 0 1 HEAF COc1cc2nc(N3CCN(C(=O)[C@H]4C[C@H]5C=C[C@H]4C5)CC3)nc(N)c2cc1OC 100752917 BMYIHODBDZAJOJ-KKUMJFAQSA-N 409.490 2.090 0 1 HEAF CC1=C[C@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O 169335021 NVXCKUGWJKKKMW-KJPKYUFDSA-N 409.482 2.198 0 1 HEAF O=C(/C=C/c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)Nc1ccccc1 587243533 FUJAEFLKTQFKIG-CMDGGOBGSA-N 412.471 2.236 0 1 HEAF COC(=O)[C@@H]1CC2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587595266 QPSZYMCNIHFKIE-CPUCHLNUSA-N 412.394 2.465 0 1 HEAF COC(=O)[C@]1(CC(=O)c2ccnn2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587761809 WLTJFYVUZBEQMK-XTZNXHDOSA-N 424.270 2.497 0 1 HEAF O=C(O)Cc1c(CC(=O)O)c(O)n(-c2cnc3cc(Br)ccc3c2)c1O 587938826 CHFCFSATPPGMNP-UHFFFAOYSA-N 421.203 2.453 0 1 HEAF CCn1c(=O)c2c(nc(COc3ccc(Br)cc3)n2C)n(CC)c1=O 1772606957 LPULEWRJINBTHO-UHFFFAOYSA-N 407.268 2.278 0 1 HEAF NS(=O)(=O)c1cccnc1Nc1cc(C(=O)N2CCC2)cc(C(F)(F)F)c1 1772639779 XYWZOFLTRYDFEE-UHFFFAOYSA-N 400.382 2.337 0 1 HEAF CN1C[C@H](NC(=O)C2CC2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356317187 VFNOEKVQKCRSQP-MAUKXSAKSA-N 407.461 2.124 0 1 HEAF C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)C1 6941714 KZNPIIFTROGJEU-GGPKGHCWSA-N 407.580 2.280 0 3 HEAF O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1 4238207 VLGZIOCSTOWUFA-MRXNPFEDSA-N 411.437 2.008 0 1 HEAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCc2ccc(CN)cc2)c2ccccc2)c1 27769998 YQWVGDFILOLCNS-OAQYLSRUSA-N 415.497 2.217 0 1 HEAF COc1cc(N)c(Cl)cc1C(=O)NCCN1CCN(c2ccccc2OC)CC1 28762199 LHXBLQLSBOWGSX-UHFFFAOYSA-N 418.925 2.491 0 1 HEAF C[C@@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 58650798 DVEYHFXOGUYFBU-JTQLQIEISA-N 424.429 2.244 0 1 HEAF in-vitro CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(C4CC4)nc23)cc1 73311705 KZJVBTYHGQRVEV-UHFFFAOYSA-N 414.487 2.490 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCOCCN(C)C)co1 82073437 WZJURHCFMSOMQB-LJQANCHMSA-N 415.490 2.376 0 1 HEAF O=C(CN1CCOCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21 95877824 OBYHSUOWYSOUPL-WNOPAQSVSA-N 407.514 2.362 0 1 HEAF C[C@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CC1)c1ccccc1 95879046 PTGWACUILONMCH-KYAJTYIHSA-N 407.514 2.099 0 1 HEAF CCC(=O)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3F)C[C@@H]21 95893900 DFZIWMRRJCFXMF-ABSDTBQOSA-N 404.463 2.100 0 1 HEAF O=C(C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccccc1 95907062 PYJWGHAHNKBDFY-HSALFYBXSA-N 403.523 2.233 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]3C2)n1 116827865 ILQWQOBQPYXUMR-HZPDHXFCSA-N 407.453 2.022 0 1 HEAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@@H](O)[C@H](O)CO)[nH]c12 586892181 UBVIONVXIHFSAJ-HIFRSBDPSA-N 413.327 2.360 0 1 HEAF CCc1ccccc1NC(=O)c1nc2cc(C(=O)N3CCN(CCO)CC3)ccc2[nH]1 587240901 KLQLPBVQNMLBAR-UHFFFAOYSA-N 421.501 2.128 0 1 HEAF CO[C@@H]1C=C[C@@]2(C(=O)N(CCC(C)C)Cc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1 1857606052 RLUZFUBCSXWQIK-FHZYATBESA-N 414.502 2.473 0 1 HEAF CC(C)NC(=O)NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O 2356319478 ITWQMAASQWYHKA-SXLOBPIMSA-N 403.479 2.412 0 1 HEAF CC[C@H](C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]2(O)CC[C@H](OC(C)=O)[C@H](C)[C@]12C 2356549069 PYWWYMODOVTHRW-HSWUYCLASA-N 424.490 2.009 0 1 HEAF c1ccc(CO[C@@H]2CO[C@H]3[C@@H](n4nnnc4SCc4ccco4)CO[C@H]32)cc1 2356833655 KILPGKCZAISSAI-MHORFTMASA-N 400.460 2.483 0 1 HEAF COc1cc([C@@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)O)C3=N2)cc(OC)c1OC 13132485 OBGAOJDDNJFYOI-GXFFZTMASA-N 401.341 2.275 0 3 HEAF COC(=O)[C@@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 96020390 KPCXRDKNDWUPBT-KRWDZBQOSA-N 400.928 2.272 0 3 HEAF CC(=O)OC[C@H]1OC(c2nc3ccccc3s2)=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1646074 IYLGMZMTCUIEIG-KYJSFNMBSA-N 405.428 2.463 0 1 HEAF COc1cc2nc(N3CCN(C(=O)c4cccc(C=O)c4)CC3)nc(N)c2cc1OC 13861655 GANDJARPECWEAV-UHFFFAOYSA-N 421.457 2.004 0 1 HEAF Cc1cc(CN2CCC[C@@H]2CN(C)c2cc(N)n3nc(-c4ccco4)nc3n2)no1 28383976 UXBJITNUXNWZPA-OAHLLOKOSA-N 408.466 2.364 0 1 HEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCC[C@@H]2C)cc1 73158846 PHCAYOSMYGAILI-CGTJXYLNSA-N 405.520 2.040 0 1 HEAF C[C@@H](CS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1 96172746 WPVFZBCJRLEODI-INIZCTEOSA-N 420.531 2.467 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41CCCCO 101997008 JAHUCJRURRJKRD-YHUOMBHISA-N 403.475 2.062 0 1 HEAF Cn1nccc1C(=O)Nc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 219744357 UWDXEDGIXVDVLJ-FQEVSTJZSA-N 406.486 2.470 0 1 HEAF CC(C)(C)OC(=O)N[C@H](CCO)[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963220786 FLXHSKCHXFZMRX-SQNIBIBYSA-N 401.463 2.151 0 1 HEAF Cc1ccc(NC(=O)C[S@@](=O)CC(=O)NC[C@H]2OCCc3ccccc32)c(C)c1 4399866 COPWHUPZHIUNIW-ACSYHNTCSA-N 414.527 2.421 0 3 HEAF Cc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1 8507045 LNUBQOFWFSORMC-QFBILLFUSA-N 402.539 2.050 0 1 HEAF biogenic CC(=O)Nc1ccc(OC[C@@H](O)CN[C@H](C)[C@@H](O)c2ccc(O)cc2)c(C(C)=O)c1 28461678 ZVNRWFZHNUAFPR-OEVHLYDDSA-N 416.474 2.005 0 1 HEAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)/C=C/c2ccccc2OCC)C1 82219466 FUTLOPBQPVSQSW-XWNOHFPPSA-N 418.534 2.382 0 1 HEAF C/C=C/C=C\C=C/[C@H](O)C[C@H](OP(=O)(O)O)[C@](C)(O)/C=C/[C@@H]1CC=CC(=O)O1 85559013 MQLGXVOINDPKQT-KLKDCZDRSA-N 414.391 2.083 0 1 HEAF NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc([C@H]2CCCO2)cc1 143877974 YSHYBMWKTMZFDP-QGZVFWFLSA-N 410.517 2.170 0 1 HEAF C[C@]12C[C@@H](C(=O)O)[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12 148135527 MSBDBQGSTBQQFW-OTIOCJJCSA-N 408.332 2.335 0 1 HEAF CC1=C(N2CCC3(CCN(CCc4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 211541973 PFAHXGOUGVDUTC-UHFFFAOYSA-N 424.497 2.353 0 1 HEAF C/C=C1/CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@@H]2C[C@@H]1[C@@]4(C(=O)OC)[C@H](OC(C)=O)O2 238785465 FCGKYGRIKFLOBO-CWAKZSSKSA-N 424.497 2.203 0 1 HEAF N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(Nc5cnccn5)nc4)n3n2)CC1 299849300 DNOODXPYSYBNRM-SHTZXODSSA-N 402.466 2.402 0 1 HEAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cc4n(n3)CCC4)cs2)CO1 1772581343 HFWGFZWZOIDXSR-FHGNATFXSA-N 418.548 2.430 0 1 HEAF N=c1[nH]cc(N2CCN(c3cccc(-c4cnc(C(F)(F)F)nc4)c3)CC2)c(=N)[nH]1 1857619046 NUSOKJSAAFOUGX-UHFFFAOYSA-N 416.411 2.104 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 1857743432 NPUVRWFJDAPMIA-NGFNUWTESA-N 420.458 2.462 0 1 HEAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@H](COC)C(C(=O)O)=C3C1 2356855242 RBFXPDUWLYBWOE-WZKYKZITSA-N 418.582 2.152 0 1 HEAF O=C(c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)on1)N1CCOCC1 61903870 QZNLMSSJCDPALJ-KRWDZBQOSA-N 405.476 2.063 0 3 HEAF CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC3CC3)cn2)CC1 1483664 NWGUQINBWHBOIR-UHFFFAOYSA-N 408.506 2.152 0 1 HEAF COc1cc(N2C(=O)[C@H](OC(C)=O)[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 26173238 TUYHRPMHGFSDTN-AZUAARDMSA-N 415.398 2.461 0 1 HEAF O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@H]4C[C@@H]3CN4)c(F)cc2c1=O 27561584 IDPODUZXZKKNIY-GHMZBOCLSA-N 416.359 2.052 0 1 HEAF CN(Cc1cc2ccc(F)cc2n(CCN2CCCCC2)c1=O)C[C@H]1COCCO1 45302679 DTSKSKMIVRCMIV-NRFANRHFSA-N 417.525 2.474 0 1 HEAF CN1CCC[C@@H](C(=O)N(C)Cc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1 45390540 MYEWDYUTQCYOKJ-GOSISDBHSA-N 405.502 2.425 0 1 HEAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N)CC3)cn1 88260839 MBTLBBJLNASIOJ-YADHBBJMSA-N 410.543 2.498 0 1 HEAF O=C(c1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1cccnc1 95797439 ZCHGCUOFXLVDPP-YADHBBJMSA-N 400.482 2.332 0 1 HEAF CCC(=O)N1[C@@H]2CN(S(=O)(=O)c3ccccc3F)c3ccccc3[C@@H]2[C@@H]1CO 95893901 DFZIWMRRJCFXMF-UWVAXJGDSA-N 404.463 2.100 0 1 HEAF CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C2 101169155 GYQNKVOVVAGQQY-PZPPHJHLSA-N 402.491 2.404 0 1 HEAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N[C@@H]3CCC[C@@H]3CO)c2c1=O 143497516 XOSVERUTDWGFCL-HUUCEWRRSA-N 409.490 2.191 0 1 HEAF O=S(=O)(c1cn([C@@H]2CCNC2)c2ncccc12)[C@@H]1C(Cl)=N[C@@H]2SC=CN21 169720144 HXUMXEGSBWZJND-GTTSAUCSSA-N 409.924 2.125 0 1 HEAF COC(=O)c1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1 473113696 KFGVCKLINBSYTQ-UHFFFAOYSA-N 422.489 2.237 0 1 HEAF CCS(=O)(=O)c1cccc(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 586922426 UWBKZTBHOKFTRG-UHFFFAOYSA-N 407.517 2.198 0 1 HEAF COc1cc2c3c(c1)O[C@H](c1c(C)nn([C@H]4CCS(=O)(=O)C4)c1C)[C@@H](C2)C3=O 587453470 SQQPQWXXYXHUEK-KPHUOKFYSA-N 402.472 2.357 0 1 HEAF COc1ccc(/C=C/C(=O)O[C@@H](C)[C@@H]2CC[C@H]([C@H](O)[C@H]3CC=CC(=O)O3)O2)cc1 1772491030 PRXVDDVCKQCKQP-PPCLKGCXSA-N 402.443 2.420 0 1 HEAF COc1cc(C=CC(=O)OC[C@@H](O)[C@H](OC)c2ccc(O)c(OC)c2)ccc1O 2356484102 IYGJNXKQEYRFJG-DYESRHJHSA-N 404.415 2.420 0 1 HEAF CN(C)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2cc(-c3ccccc3)nn2)cc1 2356847178 OUJVZDLQWDUKIN-YSFYHYPLSA-N 419.485 2.148 0 1 HEAF O=C(C1CC1)N1CCc2cc(S(=O)(=O)N(CCO)Cc3ccccc3)ccc21 4111780 USKCGFQIFFACFN-UHFFFAOYSA-N 400.500 2.169 0 3 HEAF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCOCC1 13493835 HGAQQKPBNGSIMU-ATVHPVEESA-N 412.465 2.325 0 1 HEAF CC(=O)OCC1=C2C(=C[C@@]3(C)OC(=CC3=O)[C@H](C)C[C@H]2OC(=O)C=C(C)C)OC1=O 15158955 YTEYHONRQJVJGB-DTJNWYTMSA-N 416.426 2.447 0 1 HEAF biogenic OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2F)[C@H](O)[C@@H](O)[C@@H]1O 84636064 GVLMNROISOIRJB-RQXATKFSSA-N 404.459 2.146 0 1 HEAF O=C(CN1CCCN(Cc2ccccc2)S1(=O)=O)NC1C2CC3CC(C2)CC1C3 84670888 BGJHQUREHGHRIG-UHFFFAOYSA-N 417.575 2.380 0 1 HEAF NC(=S)c1ccc(OC(=O)c2ccccc2OC(=O)CCCO[N+](=O)[O-])cc1 84758073 HJRFEXHEISODRM-UHFFFAOYSA-N 404.400 2.434 0 1 HEAF COc1ccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 169691417 IQGODOYFXZSWNI-ZOCIIQOWSA-N 413.426 2.427 0 1 HEAF N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccoc3)cn2CCN2CCC2)CC1 218686926 QSSBFEIISOSMHF-UHFFFAOYSA-N 418.505 2.477 0 1 HEAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 586947125 UBKNJUNUDUDFAS-UHFFFAOYSA-N 414.531 2.088 0 1 HEAF COCCN1C(=O)CC[C@H](c2nc3c[nH]c(=N)[nH]c-3n2)[C@H]1c1ccccc1Cl 587063678 YSOCTVKDQVKWQQ-BLLLJJGKSA-N 400.870 2.464 0 1 HEAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)cc2N1 587124168 LXAFINWJTGORNL-WRWORJQWSA-N 400.386 2.381 0 1 HEAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(S(N)(=O)=O)cc3[nH]2)C(F)(F)C1 587133138 YLPJXUCLMXWFIB-JTQLQIEISA-N 402.423 2.180 0 1 HEAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1cccc(Br)c1N 587937699 WHWGGYDQEJAHIO-UHFFFAOYSA-N 413.224 2.093 0 1 HEAF O=C1N[C@@H]2[C@H](CCCCCc3cn(Cc4ccc(C(=O)O)cc4)nn3)SC[C@@H]2N1 1772624834 WFMFNVSBAHDHPE-BZSNNMDCSA-N 415.519 2.293 0 1 HEAF Nc1ccc(Cl)cc1CN1CCN(C(=O)CNC(=O)[C@H]2CC23CCCC3)CC1 1857643976 DSFVPEMETFYRKZ-QGZVFWFLSA-N 404.942 2.263 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)[C@@H](O)[C@@H](C)C(=O)C[C@H]1OC2=O 2356598131 GBPHFARFCUQUHR-QCJUBDCTSA-N 410.507 2.435 0 1 HEAF Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4c[nH]cn4)CC3)sc2c1 13110758 FXALFUQAVQPEPB-UHFFFAOYSA-N 405.505 2.367 0 3 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)cccc3nc2-1 3794505 VJGJMRFCIYBLSC-QHCPKHFHSA-N 405.454 2.141 0 1 HEAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2ccco2)C1 4545965 LCOAMUQNUYIYMP-SLFFLAALSA-N 414.502 2.399 0 1 HEAF COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)cc1 5151305 CTEFLCWIWMGGIA-UHFFFAOYSA-N 405.501 2.208 0 1 HEAF COc1cc(O)c(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)cc1O 14616648 BRNBFKHZIKZGBL-UHFFFAOYSA-N 406.343 2.317 0 1 HEAF biogenic C[C@@H](c1ccccc1)N1C(=O)[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O 25433844 LXBYARRIGKIFQP-KBXCAEBGSA-N 417.462 2.224 0 1 HEAF biogenic Nc1ncnc2c([C@H]3N[C@H](CSc4cccc5ccccc45)[C@@H](O)[C@@H]3O)c[nH]c12 26974406 UURMEAKLGNCNOH-SJFSSXKUSA-N 407.499 2.220 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccsc1 29409516 AONRMRDRZVPDPA-DBFNXHSOSA-N 408.520 2.465 0 1 HEAF CCOC(=O)[C@@H]1ON2O[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32 31900163 RWVCVKODZYXWHH-JEMIPUMLSA-N 417.458 2.480 0 1 HEAF C/C=C/[C@H](C(=O)NCCCC)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C 45302474 TZYPTUPDVTXHCG-WIRRBCGGSA-N 400.479 2.289 0 1 HEAF CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2ccccc2nc1-3 84710985 DAFPBOVJIGMUJU-REWPJTCUSA-N 420.421 2.011 0 1 HEAF COCCN1CN(C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O 141014926 SJYSIYDXUHWRGM-UHFFFAOYSA-N 405.454 2.341 0 1 HEAF CCN1CCN(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 149368903 HEKZIFRNNWXNRZ-OAHLLOKOSA-N 409.458 2.316 0 1 HEAF COc1cnc2c(C(=O)NCCF)cn(Cc3ncnc(OC(F)F)c3C)c2c1 169353756 DTQOKVVYIAFEPC-UHFFFAOYSA-N 409.368 2.492 0 1 HEAF COc1cnc(C(=O)Nc2cc(C)c(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226122370 RJMGPWYVJLHXRE-VARDARPISA-N 421.379 2.379 0 1 HEAF COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1cccnc1 299832660 QLRYXCGFDGTCHD-UHFFFAOYSA-N 423.458 2.182 0 1 HEAF COC(=O)[C@@H](N[P@](=O)(Oc1ccccc1)O[C@H]1C[C@H](O)[C@@H](CO)C1)C(C)C 299855849 GUXGLAGWAMCAEY-CILFTGMWSA-N 401.396 2.109 0 1 HEAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586887708 IXFCYUBPSAWXRS-GJZGRUSLSA-N 407.220 2.383 0 1 HEAF CCOc1ccccc1[C@@](N)(c1nc2cccc(S(N)(=O)=O)c2[nH]1)C(F)(F)F 587091472 DLRCNTKZDUJPJV-MRXNPFEDSA-N 414.409 2.374 0 1 HEAF COC(=O)c1cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2cn1 587112715 MMJZPEGEYPRNOP-UHFFFAOYSA-N 403.324 2.465 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(C(=O)O)cc3[nH]2)c1 587232558 ZMYZWEVFHFMQDD-UHFFFAOYSA-N 410.430 2.209 0 1 HEAF Cc1cc(-c2nc3cnc(N4CCOCC4)cc3n2Cc2cccnc2)cn(C)c1=O 1772639142 KGVQTABWENXBRK-UHFFFAOYSA-N 416.485 2.385 0 1 HEAF O=C(NCc1cccnn1)c1csc(CCNCCc2nc3ccccc3[nH]2)n1 1857567844 PFVLVKOVKXKNJF-UHFFFAOYSA-N 407.503 2.114 0 1 HEAF Cc1noc(C)c1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1 61896717 ATIIVKQFRDFQID-QGZVFWFLSA-N 411.867 2.055 0 3 HEAF CC(C)N(C)c1ncnc2c1ncn2[C@H]1CN(Cc2ccc(F)cc2)C[C@@H](CO)O1 61908839 WEZGPRBMLAQZST-ZWKOTPCHSA-N 414.485 2.202 0 3 HEAF COCCCN1C(=O)C(=O)[C@H](C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccnc1 2840310 JOSRIOPFXPBMHA-GKCIPKSASA-N 408.454 2.393 0 1 HEAF CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)CCC[C@@H]1C 7998235 YVAGGJFPPRRMQV-DKKFBQAASA-N 405.491 2.271 0 1 HEAF COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2Cc3ccccc3CN2)CC1 13525827 IJWGCZQGTQBSAC-JOCHJYFZSA-N 422.573 2.428 0 1 HEAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N32)c(OC)c1 16042994 LTOKCVCKJPYEAG-XMSQKQJNSA-N 405.454 2.500 0 1 HEAF biogenic CC[C@@H](C)NC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29469294 XUXVTOOUONHEDB-MOPGFXCFSA-N 416.518 2.388 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN23)cc1 40934269 GJYCQHGTXMVIBG-FYQPLNBISA-N 406.461 2.430 0 1 HEAF c1ccc2c(CCNc3nc(N4CCOCC4)cc(N4CCOCC4)n3)c[nH]c2c1 58603719 IYFAEWWQMWRBLR-UHFFFAOYSA-N 408.506 2.286 0 1 HEAF COc1ccccc1N1CCN(CC[C@H](O)CNC(=O)c2cc3ccccc3[nH]2)CC1 66155280 YWTBTOHAYFANIT-IBGZPJMESA-N 422.529 2.480 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=[S@]2c1ccc(Br)cc1 73196114 LOMYHMLOUAJTCV-HXUWFJFHSA-N 421.319 2.019 0 1 HEAF CC(C)(O)CNc1ncc(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)c(C2CC2)n1 101584536 RAEOZLURXVVRLY-WPFCMBDISA-N 400.523 2.206 0 1 HEAF O=C1CCN(C(=S)SC[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 103264747 NWPNNCSGMCODID-KRWDZBQOSA-N 412.487 2.127 0 1 HEAF O=c1nc(Nc2ccc(F)c(F)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO 200517770 SPLPIBKXRGJGLE-UHFFFAOYSA-N 408.792 2.121 0 1 HEAF C[C@]1(Nc2[nH]c(N3CCOCC3)nc(=O)c2-c2ccc3ccccc3n2)CCCNC1 205743332 IHGGEUUWIHNBAT-QHCPKHFHSA-N 420.517 2.376 0 1 HEAF CCn1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(OC)cn3)nn(C)c2=O)n1 217652692 CEUOLVYOOGKTMA-PBHICJAKSA-N 410.478 2.195 0 1 HEAF O=S(=O)(c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1)N1CCOCC1 587060012 XYAVVLCJTMFZDM-KRWDZBQOSA-N 407.879 2.319 0 1 HEAF COc1cc2c3c(c1)O[C@]1(CC(=O)N(c4ccc(F)cc4)N=C1C(=O)O)[C@@H](C2)C3=O 587429655 WEIVZUFLKWECBO-LHSJRXKWSA-N 410.357 2.198 0 1 HEAF CC=C1CN2[C@H]3C[C@H]1[C@@]1(C(=O)OC)[C@@H](OC(C)=O)[C@@]4(C[C@@H]21)c1ccccc1N(C)[C@@H]34 2356399371 UBTOXVLVFCOIGT-XNRLKVGWSA-N 408.498 2.270 0 1 HEAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3S(C)(=O)=O)Oc3ccccc32)cc1 2356630194 GKRJBRRBSNZDHT-FUHWJXTLSA-N 402.472 2.023 0 1 HEAF COc1cccc2nc(C[C@@H]3CN(S(=O)(=O)C(C)C)CC[C@@H]3CC(=O)O)[nH]c12 2356677428 CLKVTCPGVNBWNM-ZIAGYGMSSA-N 409.508 2.265 0 1 HEAF O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 5155475 UTZQIIKHTPYWFY-LLVKDONJSA-N 402.398 2.468 0 3 HEAF COC(=O)CC[C@]12C3=CCC[C@@H]3CCC(=O)[C@]1(CO)CC[C@H]1[C@@H]2N(C=O)C[C@@H]1C 13431790 JTASKWMDKKUCBF-OSCSTCBISA-N 403.519 2.491 0 1 HEAF biogenic Cc1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)O2)s1 13673235 YWRVKEHHSZEJNV-INIZCTEOSA-N 415.471 2.175 0 1 HEAF O=C1c2ccccc2C(=O)N1COc1ccc2oc(N3CCOCC3)cc(=O)c2c1 28529384 XIROTQMGNCGYCN-UHFFFAOYSA-N 406.394 2.262 0 1 HEAF NC[C@@H](NC(=O)C[C@@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1 68204239 MCZCAWWHZGEUFE-QZTJIDSGSA-N 407.449 2.180 0 1 HEAF COC(=O)Cn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205983 HEGHQFWVYNEQHS-HUUCEWRRSA-N 418.494 2.001 0 1 HEAF CN(C)CCN(C)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12 85393423 XTBBVWYLDFQPKQ-UHFFFAOYSA-N 410.503 2.108 0 1 HEAF CN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCC1)[C@@H]2CO 95878939 BJMJWFLYEUOFLV-TWSJCRGDSA-N 419.525 2.281 0 1 HEAF COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H](CC(=O)O)[C@@H]([C@@H]5C[C@H]41)[C@@H]3N2 195354063 RJTMEFDVTNQHTN-SBGADFBQSA-N 412.486 2.260 0 1 HEAF O=C(c1cc(CO)ccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2 226059842 HTRLPLIHRMYQCG-IEZWGBDMSA-N 423.448 2.366 0 1 HEAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)C1 299881987 OZSAFCGCCAKFKL-SLYNCCJLSA-N 410.474 2.174 0 1 HEAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 586951429 NIAWDQZGUJAAGU-UHFFFAOYSA-N 406.537 2.118 0 1 HEAF OC[C@@H]1[C@H](O)C[C@@H](NCc2cccc(F)c2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356288737 JULXYSUPIXXGLL-CIAFKFPVSA-N 408.477 2.368 0 1 HEAF Cc1cc(O)c2c3c1OC(C)(C)[C@H](O)CO[C@]31Oc3cccc(O)c3[C@@]2(O)[C@H]1C 2356835483 KSGNIQUGUIWFEO-DWPMVPKGSA-N 400.427 2.386 0 1 HEAF O=C1Nc2ccccc2C2=N[C@H](CN3CCN(Cc4ccc5c(c4)OCO5)CC3)CN12 22940642 RAIHVMYXVYOJGT-QGZVFWFLSA-N 419.485 2.209 0 1 HEAF C[C@@](O)(C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN)c1ccccc1 28350279 MKJSCMIYPOCHPE-UGKGYDQZSA-N 415.921 2.314 0 1 HEAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 64298240 PONNEUGZCCWTAT-UHFFFAOYSA-N 414.456 2.123 0 1 HEAF C[C@H]1Cc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2N1S(C)(=O)=O 95579811 RHNQYADGMATEGM-LBPRGKRZSA-N 409.485 2.001 0 1 HEAF CCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)OC 95880329 QCUTVKLKCVWROJ-SBROOEQWSA-N 422.481 2.092 0 1 HEAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccco1 100406057 GWHLEQPYAKBEOB-JXXFODFXSA-N 424.453 2.369 0 1 HEAF C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 101177750 FCUKEHVAKLVDOY-SOTZWJKQSA-N 423.557 2.435 0 1 HEAF O=c1c2cc(-c3ccc(Cl)cn3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1 118792511 KBAHMTHILGZKOB-MRXNPFEDSA-N 408.849 2.167 0 1 HEAF COc1ccc([C@@H](CN)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cn1 219317084 XJTLKGSNWAMFGV-GOSISDBHSA-N 423.496 2.091 0 1 HEAF COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2S(=O)(=O)O)cc1 238743974 YQARUHVSWPNKOW-UHFFFAOYSA-N 408.384 2.438 0 1 HEAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2 299872683 IMHLLJHMUFLSAE-ONZODILHSA-N 424.478 2.075 0 1 HEAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(C(=N)N)cc2[nH]1 587127785 FHSVSIKTHNXRGW-UHFFFAOYSA-N 403.368 2.271 0 1 HEAF CNC(=C[C@@]1(c2cccnc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)NC 962693782 AZKMNXVTGNUOAI-APWZRJJASA-N 424.398 2.362 0 1 HEAF Cc1c(O)ccc2c1[C@@]1(C[C@H]3C[C@H](O)[C@@H](C1)N3Cc1ccccc1)N[C@H](C(=O)O)C2 963465373 CEFHFNNUGGSRBK-WWZAVEIHSA-N 408.498 2.293 0 1 HEAF COCCN/C(=C1/N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1Br 1857649989 CXNAAURGZQZPOR-WUKNDPDISA-N 421.295 2.352 0 1 HEAF CC(C)S(=O)(=O)NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O 2356287161 DDMNKORAOMKJQP-IHPCNDPISA-N 424.519 2.032 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)NCc2ccccc2)CC[C@]1(C)O 2356289048 OROKVWSEWZVETB-ZVDOUQERSA-N 417.531 2.287 0 1 HEAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NC(=O)c2ccc(OC)cc2)CN(C)C(=O)C1 2356298959 MOSSWPXQYCTQGP-ZWKOTPCHSA-N 403.523 2.311 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2ccccc2)N(C(=O)c2ccc(OC)cc2)CC[C@]1(C)O 2356480378 ZSAGEHUMYCTQBN-XJUOHMSHSA-N 412.486 2.165 0 1 HEAF Nc1nc(N2CCN(Cc3cc4ccccc4o3)CC2)nc2nc(-c3ccco3)nn12 13581781 MFQNJDNDSBFEGP-UHFFFAOYSA-N 416.445 2.430 0 1 HEAF CC(=O)O[C@@H]1C=C2C(=O)O[C@H]3C[C@](C)(O)[C@](C)(CCC4=CC(=O)OC4)[C@@H](C1)[C@@]23C 15050253 LXZOWMUJDOKVLN-VMNAUKSVSA-N 404.459 2.221 0 1 HEAF Cc1onc([C@H]2CC[C@@H](F)CN2)c1COc1ccc(C(=O)NC(C)(C)CO)cn1 169685433 MIAIMIAKGNNYDJ-GDBMZVCRSA-N 406.458 2.220 0 1 HEAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2nn(C3CCC3)cc2c1 205141618 HDKRUBUVIRKDRV-DOTOQJQBSA-N 421.509 2.471 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C 299812563 MULICLCRGFYQJF-INCTZLEASA-N 406.519 2.432 0 1 HEAF CC1(OC(=O)N2CCC3(CC2)C[C@H]3CNC(=O)N2Cc3ccncc3C2)COC1 1772585030 QFORHKAMQGBXQZ-KRWDZBQOSA-N 400.479 2.134 0 1 HEAF NCc1cc(Oc2cccc(C(=O)NCCn3cncn3)c2)nc(C(F)(F)F)c1 1857580528 ZMCQQCBOZIGNRV-UHFFFAOYSA-N 406.368 2.373 0 1 HEAF CC(=O)OC[C@]1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@@H]3[C@]23CO[C@H](O)[C@@]31C)[C@H](C)C4=O 2356482085 HSDZAZXJYFDPOV-UBOMPLDTSA-N 420.502 2.238 0 1 HEAF COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3F)CC2)cc1 20766791 NWKUMXMHPGMOFW-UHFFFAOYSA-N 418.444 2.168 0 3 HEAF CCOC(=O)c1c(C)nn2c(=O)n(-c3cc(C(F)(F)F)ccc3Cl)nnc12 35245070 QSFROCTZNVNILW-UHFFFAOYSA-N 401.732 2.433 0 1 HEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCC1 95884728 PGDPOTVTQYFQEK-MHTWAQMVSA-N 424.488 2.133 0 1 HEAF Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCOCC2)c(=O)n4CCO)cn1 118539294 PMFSQHDIYIBXKO-UHFFFAOYSA-N 405.458 2.460 0 1 HEAF COC(=O)CC[C@H](C(=O)OC)[C@@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962949904 CXJGLSLKIAAXST-RJVCPDIVSA-N 419.808 2.175 0 1 HEAF COc1cc(CC[C@H](O)C[C@H](O)CCc2cc(OC)c(O)c(OCO)c2)ccc1O 2356355358 FDZHRHLQQOIRKM-DLBZAZTESA-N 422.474 2.121 0 1 HEAF COCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCOC 13657553 GEAMIEOMRVEENQ-UHFFFAOYSA-N 421.519 2.336 0 3 HEAF COC(=O)[C@@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(F)cc1 96020369 UCBZTAARZVBIJW-FQEVSTJZSA-N 420.506 2.057 0 3 HEAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCN1CCOCC1 4152456 YURUUCQQTLSLBO-TZIWHRDSSA-N 413.474 2.219 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccccc2)[C@@]2(C)CC[C@@H]1C2 26004111 JTPQCIDNMXVPHL-JXACJYGLSA-N 402.491 2.404 0 1 HEAF Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2F)o1 40934057 VNINLMKBPVLEPL-KDOFPFPSSA-N 421.494 2.107 0 1 HEAF in-vivo O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cn1 72175762 WWACOKKYOMMTGS-UHFFFAOYSA-N 405.506 2.439 0 1 HEAF CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N[C@H]1CCCCNC1=O 82088025 CTUZBMXIXVNOGU-DOTOQJQBSA-N 414.531 2.349 0 1 HEAF COc1cc2ncnc(NNC(=S)NC(=O)c3ccc(F)cc3)c2cc1OC 84712354 NXYHLZPUJSUMSN-UHFFFAOYSA-N 401.423 2.418 0 1 HEAF O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)N1Cc2ccncc2C1 96283095 VWYNHNYUIGBWGN-UHFFFAOYSA-N 401.488 2.260 0 1 HEAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)OC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1 101371178 VHQZXUBTPDOCIZ-POQSEWKISA-N 407.511 2.402 0 1 HEAF CCCCOc1cc(C(=O)N2CCN(CCOC(C)=O)CC2)nn1-c1ccccc1 169331927 NDJYSXZYJCCJOT-UHFFFAOYSA-N 414.506 2.372 0 1 HEAF COCCCN1C(=O)C(=O)[C@@H](C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccnc1 169687323 JOSRIOPFXPBMHA-KPOBHBOGSA-N 408.454 2.393 0 1 HEAF COc1ccc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2c1 586956692 GDYTZXNXEOOWBO-UHFFFAOYSA-N 417.487 2.192 0 1 HEAF O=C(c1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c1)N1CCN(CCO)CC1 587174184 NPZOYDQBIYJTNA-FQEVSTJZSA-N 410.449 2.128 0 1 HEAF CN1C(=O)C[C@H]2CN[C@H]([C@H]3OC(C)(C)O[C@@H]3[C@H]3COC(C)(C)O3)c3cccc1c32 963031377 UBKBBRUANKIEAI-NCOXGUPBSA-N 402.491 2.453 0 1 HEAF CCCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C 5026229 VCFATFFLNIZSTI-UHFFFAOYSA-N 415.515 2.228 0 3 HEAF Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O 2465440 JMGDWUJZIBKNFB-UHFFFAOYSA-N 401.470 2.388 0 1 HEAF NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1 8589530 PCSWVKNNZFTLMQ-UHFFFAOYSA-N 419.450 2.377 0 1 HEAF aggregator CCOCCNC(=O)[C@H](C)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824902 SWRVIVLGYFWSGN-MGPUTAFESA-N 409.486 2.276 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 84727651 NPUVRWFJDAPMIA-BDPKFFACSA-N 420.458 2.462 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1 95796826 GMPJODBFNFLBBI-YNCKODKJSA-N 412.511 2.080 0 1 HEAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccccc1 95797182 YTXYBOFZEHEFQH-UXPWSPDFSA-N 413.449 2.338 0 1 HEAF O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(F)cc1 95903389 HLEVUUGCLHHQOW-UFYCRDLUSA-N 419.497 2.148 0 1 HEAF C[C@@H]1C[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O 195348791 SNNCRIDWWYUSON-KHXZMSIFSA-N 411.498 2.278 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(C(=O)N3CCC[C@H](N)C3)n2)n1 224890335 FZTSRAGTHKAPKA-INIZCTEOSA-N 414.473 2.144 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 238771692 FDRHJKGAKURBFU-YCDRKAMJSA-N 420.458 2.148 0 1 HEAF Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](Cc4nnn[nH]4)CC3)cc1)CCO2 261111394 IBRWLUSJPIEFEC-HDJSIYSDSA-N 420.477 2.128 0 1 HEAF O=C(O)c1ccccc1/C=C\c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586878689 GSHMKFKVSQKEPJ-VURMDHGXSA-N 420.469 2.182 0 1 HEAF COC(=O)c1cnn2c1C[C@@]1(C=C2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962657652 CLUPCYXNVOLLTC-XZOQPEGZSA-N 418.453 2.239 0 1 HEAF CC(C)(C)OC(=O)N[C@H](CCO)[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963220780 FLXHSKCHXFZMRX-KURKYZTESA-N 401.463 2.151 0 1 HEAF CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2cc(F)cc(F)c21 1857553013 IZUWBBOIWIRDOX-INIZCTEOSA-N 411.412 2.381 0 1 HEAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C)CC2)c1 2356466204 WUZFLECBPDGKIK-HBFSDRIKSA-N 417.623 2.488 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1ccccc1 61907005 FWDZPYWEAQLFHE-IBGZPJMESA-N 406.891 2.379 0 3 HEAF CCOC(=O)N1CCC(n2nc(CO)cc2-c2ccc(S(C)(=O)=O)cc2)CC1 13560515 BXCMQFUAGPFVOC-UHFFFAOYSA-N 407.492 2.239 0 1 HEAF CN(C)c1ccccc1C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1 45289310 LQJIWMRUCOMLPZ-UHFFFAOYSA-N 404.470 2.401 0 1 HEAF O=C(N[C@@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCCCC1 95905015 LJOXEDBTIYJQLG-QRVBRYPASA-N 420.554 2.035 0 1 HEAF COc1cc(/C=C\C(=O)OC[C@H](O)COC(=O)/C=C/c2ccc(O)cc2)ccc1O 95909531 GRWHNBXHXKFRHQ-KBGWOAQJSA-N 414.410 2.280 0 1 HEAF biogenic,in-vitro CCOC(=O)N1C[C@H]2Cc3[nH]ncc3[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 101917271 ODXCKTHCSHIYDL-WBMJQRKESA-N 410.883 2.192 0 1 HEAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCC3CCOCC3)c2c1=O 115625431 FUFCHWWUYALHBN-UHFFFAOYSA-N 409.490 2.456 0 1 HEAF O=c1n(-c2ccc3c(c2)OCO3)c2ncccc2n1S(=O)(=O)c1ccc(F)cc1 169316550 BEBDJTRQVUWGIM-UHFFFAOYSA-N 413.386 2.292 0 1 HEAF CCOC(=O)C1=C(COCCN)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1ccccc1Cl 169691830 YMDXSGBNCBQYGC-SJORKVTESA-N 408.882 2.480 0 1 HEAF O=c1nc(N2CCOCC2)[nH]c(NC[C@@H]2CCCCN2)c1-c1ccc2ccccc2n1 221555268 ITUMRQRXZKDQDH-KRWDZBQOSA-N 420.517 2.376 0 1 HEAF COc1ccc(Cc2nc3cc(F)cc(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956956 MDKGZIJVMRAQJW-UHFFFAOYSA-N 423.441 2.461 0 1 HEAF CC1=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23C(=O)C[C@@H](O)[C@@H](O)CCC1 2356463208 SFPMHQAHHHIYFM-BXWMEYTQSA-N 419.562 2.272 0 1 HEAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)C3(C(=O)OC)CC3)c21 2928190 GPBRRDRBSWOEBT-UHFFFAOYSA-N 416.293 2.228 0 3 HEAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1 198838462 NSZNYCJHHZDMGH-IRXDYDNUSA-N 402.495 2.088 0 3 HEAF N[C@H](Cc1nc2cc(Cl)ccc2n1CP(=O)(O)O)C(=O)OCc1ccccc1 13862703 YZXAPXLCDBCUAI-CQSZACIVSA-N 423.793 2.438 0 1 HEAF CC1=C2C[C@@]3(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]3c3ccc(C)c(c32)C1 39033546 PEQQQSBBJZXHSY-XUIKZYCZSA-N 416.558 2.444 0 1 HEAF O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CNCCO)OCO3 58547621 HVIQWEHXAFNLOP-UHFFFAOYSA-N 401.422 2.389 0 1 HEAF CN1C[C@@]2(C(=O)O)C(=O)[C@](C(=O)O)(C1)[C@@H](c1ccccc1)N(C)[C@@H]2c1ccccc1 100864389 UZTWOABUVUBPJK-GIHONLOASA-N 408.454 2.071 0 1 HEAF CN1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6[nH]ncc6c5)nc4c32)CC1 118520111 BCLLEOJYENBBDN-UHFFFAOYSA-N 414.473 2.488 0 1 HEAF C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 169621740 UJYLRDMHTJWIQW-VNOUJWGASA-N 424.578 2.420 0 1 HEAF CC[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205018827 ROALQCJTIUWAEH-HEUOVEHFSA-N 418.461 2.442 0 1 HEAF CCCCS(=O)(=O)N[C@@H](c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(C)C 586933127 MXRXGEQYCOSNOT-OAHLLOKOSA-N 416.569 2.230 0 1 HEAF CCOC(=O)[C@]1([C@H]2CCCC2=O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974842 LRARZMPREUCGOG-RPRQWQAVSA-N 401.793 2.345 0 1 HEAF COC(=O)Nc1n[nH]c2cc(NC(=O)N[C@@H]3CN(C)C[C@H]3c3ccccc3)ncc12 1772641274 KIIICHBGYQYCMC-GOEBONIOSA-N 409.450 2.356 0 1 HEAF CN1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)c2ccc(C(F)(F)F)cc2)CC1 2356298292 OPURDJSLFFTBCW-BJLQDIEVSA-N 424.511 2.393 0 1 HEAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC(=O)Nc3ccc(OC)cc3)O2)no1 2356299674 LJUFFDVGJAJEJT-QXAKKESOSA-N 405.451 2.102 0 1 HEAF CC(=O)O[C@@H]1C(=O)[C@H]2[C@]3(C)[C@H](CC(=O)O[C@@]3(C)C[C@H]3[C@@H](C)C[C@@H](O)C(=O)[C@]32C)[C@H]1C 2356478440 DZLOCFUAYHTQEF-ZDFMPOAYSA-N 420.502 2.077 0 1 HEAF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CCC4=C2[C@@H]1CC4)[C@@]31CO[C@](O)(C(C)C)[C@H](O)C1 2356595161 VEIIZFPLWINHAZ-FONHCXJGSA-N 419.562 2.340 0 1 HEAF CO[C@@H]1CO[C@H](Oc2cccc(CCCCCCCCC(=O)O)c2N)[C@H](O)[C@H]1O 2356747041 KQOLQKAYOOFOJO-UMSONDCASA-N 411.495 2.099 0 1 HEAF O[C@@H]1CC[C@H](Cc2cc(CN3CCCCC3)on2)O[C@@H]1CNCc1cccnc1 2356766260 SLQNGGTZTRSVDP-CEMLEFRQSA-N 400.523 2.296 0 1 HEAF CN[C@@H]1[C@H]2[C@@H]([C@]3(C)CC[C@@H](C(C)(C)NC)O3)CC[C@@](C)(NC=O)[C@H]2CC[C@]1(C)O 2356841128 NEZPGYBMFMCJIG-KVGJFGCYSA-N 409.615 2.202 0 1 HEAF C[C@H](CCC=CC(=O)Nc1ccc(C(=O)O)cc1)O[C@@H]1OC(C)(C)[C@H](O)C[C@@H]1O 2356849846 PMMZPLVVNHQZFK-IULIOSHDSA-N 407.463 2.312 0 1 HEAF O=C(/C=c1\oc(=O)/c(=C/C(=O)c2ccc(Cl)cc2)oc1=O)c1ccc(Cl)cc1 31909142 ZKWDEBZVPWCXGR-XFQWXJFMSA-N 417.200 2.227 0 1 HEAF CCCCOC(=O)COC(=O)[C@@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82083735 MOTGJUDUJHOPKW-GFCCVEGCSA-N 418.402 2.075 0 1 HEAF CN(C)CC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cc(F)ccc1F 95894756 LWBYNKVXAWZHSQ-URVUXULASA-N 401.457 2.202 0 1 HEAF CCCCOC(=O)[C@@H](CC(C)C)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1 103176743 OCDCDNLYDPKQQN-CQSZACIVSA-N 402.517 2.120 0 1 HEAF CC(=O)Nc1ccc(S(=O)(=O)n2nc(-c3ccccc3)c3c(N)ncnc32)cc1 103199666 IWQNGZIIPODAEB-UHFFFAOYSA-N 408.443 2.271 0 1 HEAF CC(C)[C@H](C(=O)NCc1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1 142125178 CLDCKQULJFYRJV-LJQANCHMSA-N 413.503 2.106 0 1 HEAF CC(C)OCCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142980722 WCHQRUYPBWMRFP-SFHVURJKSA-N 416.474 2.064 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@H](O)C3)cc2F)cn1 224753898 RVUOWPKCVUJHJQ-AWEZNQCLSA-N 414.462 2.287 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccsc1 253688602 AONRMRDRZVPDPA-NEUXOUIGSA-N 408.520 2.465 0 1 HEAF CCN(CC)c1ccc(-c2nn(C(=O)c3cnn[nH]3)c(=O)c3ccccc23)c(O)c1 587668055 XLULOCIXPVIIBX-UHFFFAOYSA-N 404.430 2.422 0 1 HEAF CN(C(=O)c1ccc2ccc(N3CCN(S(C)(=O)=O)CC3)n2c1)C1CCCC1 1772627586 YLHCPNGAAMHBDW-UHFFFAOYSA-N 404.536 2.036 0 1 HEAF O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c2c(nc3c1CCC3)CCCC2 36056676 XXIZTMBHQQREOW-UHFFFAOYSA-N 408.502 2.439 0 3 HEAF biogenic CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC2CCCCC2)cc1 1653971 RDDCVZAYDBQJBH-UHFFFAOYSA-N 406.494 2.283 0 1 HEAF O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1 13186991 TXMDOKVDIKGPBL-UHFFFAOYSA-N 424.862 2.311 0 1 HEAF COC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43 28376131 GWQXRASFYLYGJN-MKCQOVQRSA-N 412.486 2.206 0 1 HEAF biogenic Cn1nncc1C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1 93540169 PIVWTDLCYYQCPO-UHFFFAOYSA-N 418.417 2.251 0 1 HEAF O=C(CC1CC1)N1[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3[C@@H]2[C@@H]1CO 95600349 KEYMFMURPXAOEL-URVUXULASA-N 412.511 2.351 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C)C1 95867533 DAMHWQJDZOQZPO-HXUWFJFHSA-N 405.498 2.478 0 1 HEAF NS(=O)(=O)c1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1 587163047 ZMXIOUCESAWALL-UHFFFAOYSA-N 406.830 2.310 0 1 HEAF COC(=O)[C@@H]1CC[C@@]2(C[C@H]1C(=O)OC)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962772533 WMYYMSSJLRPZDP-BFDPJXHCSA-N 413.392 2.290 0 1 HEAF O=C(NCc1ccccc1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(-c2ccccc2)nn1 2356858516 TUPBJQYBOAYXNM-CGXNFDGLSA-N 405.458 2.152 0 1 HEAF COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO 36388505 ZXGPKCBSHAUDAQ-SWLSCSKDSA-N 414.380 2.450 0 3 HEAF O=C(Cn1[nH]cc2c3ccccc3nc-2c1=O)N1CCN(c2ccccc2F)CC1 103711264 ISSPMTJXMDFFKU-UHFFFAOYSA-N 405.433 2.317 0 3 HEAF CCCCc1ccc(Nc2nc(N)c3ccn([C@H]4C[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1 40641051 HKUYFUJIZVTTMR-UDTPNQRGSA-N 411.506 2.375 0 1 HEAF CC(C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1 66103011 PNFCZUUEOSHRDZ-NVJIOZQYSA-N 405.583 2.418 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCN2)sc1CO 84671571 IDPOCPDWXAKLIS-ZFWWWQNUSA-N 408.911 2.145 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@H](C[C@@H](O)[C@@H](OC)[C@H]2C(=O)O)CN1CC3 169296379 JVHNBFFHWQQPLL-OZRVWCHNSA-N 400.475 2.192 0 1 HEAF Cn1ncc(C(=O)N2CC(F)C2)c1C(=O)Nc1ccc2nc(-c3ccccc3)nn2c1 205039594 JHCGZLAWSBVFNS-UHFFFAOYSA-N 419.420 2.176 0 1 HEAF C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224738424 QUUYPWRDZKVBLX-GFCCVEGCSA-N 402.451 2.191 0 1 HEAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCN(c3ccccn3)CC2)CC[C@@H]1O 2356301022 RPZLOMRSLBFWGU-JAXLGGSGSA-N 410.518 2.141 0 1 HEAF CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 4410297 WRYAJQBJVUBMSE-UHFFFAOYSA-N 422.489 2.257 0 3 HEAF COCCCN1C(=O)[C@H](CC(=O)NC2CC2)CC(C(=O)N(C(C)C)C(C)C)=C1C 72139348 FHYPCNRCDKMECR-KRWDZBQOSA-N 407.555 2.460 0 3 HEAF CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(Br)o1 6576695 FDOXBIKWMSZMKL-WSMBLCCSSA-N 417.252 2.208 0 1 HEAF CCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13759520 VAHBSYHWRRVRNN-ROUUACIJSA-N 419.522 2.318 0 1 HEAF O=C1N[C@H]2C=CC=C[C@H]2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 28478005 VZMAEEDRASNOIM-QMWGHWJFSA-N 400.485 2.480 0 1 HEAF O=c1cc(N2CCNCC2)nc2sc(-c3cccc(-c4ccnc(F)c4)c3)nn12 36381004 ZSJMQIGUMOFUQL-UHFFFAOYSA-N 408.462 2.429 0 1 HEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cc[nH]n2)cc1O 43010518 KYDSYFDGLHYQLL-OAHLLOKOSA-N 418.453 2.338 0 1 HEAF O=C1c2cc(N3C[C@@H]4CNC[C@H]4C3)ccc2-c2ccc(N3C[C@@H]4CNC[C@@H]4C3)cc21 82153302 NDNXZGNLCLMMAS-XLAORIBOSA-N 400.526 2.209 0 1 HEAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCN(Cc2ccccc2)CC1 84725089 VKUBGIAJWSIUDT-QHCPKHFHSA-N 420.557 2.240 0 1 HEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(O)cc3[nH]2)cc1 586940395 OSTXFXPVQYRMRL-SFHVURJKSA-N 414.487 2.219 0 1 HEAF NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 587142236 OXDGCXITONKGBT-UHFFFAOYSA-N 423.369 2.310 0 1 HEAF CN1C[C@@H](NC(=O)C2CC2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356317188 VFNOEKVQKCRSQP-QAPCUYQASA-N 407.461 2.124 0 1 HEAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(CO)CC[C@H](O)C[C@@H]1C[C@H]3O 2356662463 RFSKRKUKTCLIAV-OSURZJGKSA-N 424.578 2.421 0 1 HEAF COc1cc(-c2noc(C)c2C(=O)NCCCN2CCOCC2)cc(OC)c1OC 61969118 ZEUMCBAYWNRJFA-UHFFFAOYSA-N 419.478 2.128 0 3 HEAF COc1cccc2c1[C@H](c1ccc3c(c1O)C(=O)[C@H](O)[C@H](C)[C@H]3OC(C)=O)OC2=O 14688683 KDPCFCCEKYXANB-NEZBWXEISA-N 412.394 2.458 0 1 HEAF biogenic CN(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccccc2CN(C)C)c1=O 25411621 STCVQLMTRRJTIL-MJGOQNOKSA-N 408.546 2.084 0 1 HEAF biogenic CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3ccccn3)CC1)CC2=O 26746574 SPDFHNLNFIMTBW-UHFFFAOYSA-N 415.515 2.496 0 1 HEAF CC(C)(C)[C@H]1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1CCC1CC1 28572769 URAIMUIRDSJVJX-DOTOQJQBSA-N 403.504 2.442 0 1 HEAF CC[C@H](C)NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29469291 XUXVTOOUONHEDB-RBUKOAKNSA-N 416.518 2.388 0 1 HEAF CCN1CCN(C(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)CC1 34860609 FFASAIJNWMIYJY-UHFFFAOYSA-N 419.522 2.124 0 1 HEAF CNC(=O)c1ccc(O[C@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cc1 45257423 GTKRGUHTQKGJJW-IAGOWNOFSA-N 409.486 2.187 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)NC2CCCCCC2)[C@@H]2CCCCN2)sc1CCO 84756731 AZNAKMJGBIBKII-FUHWJXTLSA-N 422.595 2.125 0 1 HEAF [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc21 95604964 WDCRWMNKRWOGOP-UHFFFAOYSA-N 418.198 2.128 0 1 HEAF CCOC(=O)N1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 101917264 ODXCKTHCSHIYDL-BLLLJJGKSA-N 410.883 2.192 0 1 HEAF CO[C@H]1CO[C@@H](Oc2cccc(CCCCCCCCC(=O)O)c2N)[C@@H](O)[C@H]1O 238787220 KQOLQKAYOOFOJO-FIRPJDEBSA-N 411.495 2.099 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@](CS(C)(=O)=O)(c1c[nH]c3ccccc13)NCC2 962920672 CKNCNVPECIUFJW-JOCHJYFZSA-N 411.527 2.304 0 1 HEAF CCOC(=O)N1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1 4118733 IPOLLSZYNGSEBD-UHFFFAOYSA-N 418.881 2.255 0 3 HEAF Cc1ccc(NC(=O)C[S@](=O)CC(=O)NC[C@@H]2OCCc3ccccc32)c(C)c1 4399870 COPWHUPZHIUNIW-WRONEBCDSA-N 414.527 2.421 0 3 HEAF COc1cccc(N2C(=O)N[C@H]3CCN(C(=O)c4ccc(N(C)C)cc4)[C@@H]3C2=O)c1 25409935 SKQIQXAWSVPVTP-OALUTQOASA-N 408.458 2.101 0 1 HEAF biogenic COC(=O)CN1Cc2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1)OCO3 84605438 XKEPXRWNQYLLPL-UHFFFAOYSA-N 415.398 2.317 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)[C@@H]2CCCCN2)sc1CO 84669623 LUINUCFYOJDBPV-HOCLYGCPSA-N 424.473 2.160 0 1 HEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95900936 RVCZJXOSFIZTQF-DCZASFAJSA-N 414.502 2.336 0 1 HEAF OCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 103257192 YCOUFAZMYVZKMK-UBFVSLLYSA-N 402.494 2.331 0 1 HEAF CCOC(=O)[C@H](CCc1cccc(C(=N)N)c1)Cn1cnc2ccc(C(=N)N)cc21 137944873 BYRZZJGGXKMSQS-QGZVFWFLSA-N 406.490 2.417 0 1 HEAF N[C@H]1C[C@@H](N2Cc3c[nH]nc3C2)CN(Cc2cnccn2)[C@@H]1c1cc(F)ccc1F 148287853 VUWORNUTNWSVKD-LKUPVBHCSA-N 411.460 2.137 0 1 HEAF C[C@H]1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCS1(=O)=O 201657971 UILZVFGMZMLIRN-WLRWDXFRSA-N 422.457 2.392 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC)c(C)cc3[nH]2)[C@@H](C)O)cc1 586938750 QXPWZZQFVFQWKB-XIKOKIGWSA-N 405.476 2.289 0 1 HEAF Cn1cc2c(n1)[C@@]1(CC3(CCNCC3)O2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962768844 RQPPYWFNSRYILD-YWZLYKJASA-N 420.435 2.214 0 1 HEAF NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nn[nH]c3n2)cc1 1772614153 HQGOXGMCHYWWCV-UHFFFAOYSA-N 403.468 2.098 0 1 HEAF O=C(NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)OCc1ccccc1 1857593811 UHMCEECTPACGCN-PMACEKPBSA-N 409.486 2.309 0 1 HEAF COc1ccc2c(c1)N(C)CCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1 1857767017 YYMWCJPHUCQEOG-UHFFFAOYSA-N 401.488 2.467 0 1 HEAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(-c4ccccc4)cn3)[C@@H]2O)cc1 2356605920 VNJCESFXRILWKN-ZQGJOIPISA-N 407.470 2.374 0 1 HEAF CNC(=N)N1CCC[C@@]2(C1)[C@H]1CC[C@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356873451 ZEVYBVQYXDAUGF-BJVDKEIBSA-N 415.534 2.298 0 1 HEAF C[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 72124392 BEOOHAUYYYZCER-SNVBAGLBSA-N 413.409 2.293 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(C(=O)Cc2ccncc2)CC1 95661061 VDGDBKDIYSBQOC-FQEVSTJZSA-N 420.513 2.311 0 1 HEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3ccncc3)ccc2S1(=O)=O 95710908 GIMOKIYQERRXCK-GQIGUUNPSA-N 419.547 2.079 0 1 HEAF COc1cc(F)cc(F)c1[C@H]1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1 116773054 LEYZUXURDTVCLP-QGZVFWFLSA-N 413.428 2.280 0 1 HEAF C[C@H](O)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCN[C@@H](C)C4)cn3)nc21 169706871 IAZYXDVAYHJQJH-GJZGRUSLSA-N 418.505 2.297 0 1 HEAF O=c1n(CCCN2CCN(c3cccc(Br)c3)CC2)c(O)c2n1CCC2 169716669 NIKBTHGTOPCSNG-UHFFFAOYSA-N 421.339 2.276 0 1 HEAF COc1cnc2ccc(=O)n(CCN3CCN(c4nc5ccccc5[nH]4)CC3)c2c1 299834344 SOXJKXAHPAQNOV-UHFFFAOYSA-N 404.474 2.104 0 1 HEAF CC1(C)C[C@H](NC[C@H]2CCCO2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 299873711 AEYMMMZUTLQUKR-NEWSRXKRSA-N 415.534 2.456 0 1 HEAF CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2 473096717 ZPEYURPXRYWGHZ-LBPRGKRZSA-N 412.471 2.413 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(CC(=O)O)C=C2[N+](=O)[O-])N1 587754613 ZHVNNZJBUTYAPU-JDNHERCYSA-N 412.215 2.350 0 1 HEAF COC(=O)[C@@]12COC[C@@H](C[C@@]3(C1)N[C@@H](C)Cc1ccc(F)c(Br)c13)N2 587795200 NPTYBTBHACKSGK-WZSBDJKSSA-N 413.287 2.012 0 1 HEAF Cc1sc2c(c1C)[C@@]1(CS(=O)(=O)N2C)N[C@H](C(=O)O)Cc2cccc(F)c21 962894295 IJCZRZICKYMYEM-SCLBCKFNSA-N 410.492 2.126 0 1 HEAF COC(=O)[C@H]1CCCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)C1 1911581191 KIGHWMYCRYPNLO-AWEZNQCLSA-N 421.428 2.454 0 1 HEAF CCCCCC=C[C@H](O)[C@@H](O)C=Cc1c(C[C@@H](O)C(C)(C)O)ccc(O)c1CO 2356536588 YGAOKHUBSRHQKB-FDFHNCONSA-N 408.535 2.430 0 1 HEAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@H](O)CC(=O)O)CC2)[C@@H](N2CC=NC2)C[C@@H]1O 2356842719 MXMOXBXZSDJSGJ-CRJGBVAQSA-N 423.598 2.403 0 1 HEAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@H]4[C@@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356865904 WMWCWGUBKCJBNX-VDNIJFPBSA-N 417.550 2.211 0 1 HEAF CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 13735502 NQWRDUFQBRVWGU-GCJKJVERSA-N 411.546 2.393 0 1 HEAF C[C@@H](CNC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccccc1 20530383 BDIOFXGPXKXIKQ-HNNXBMFYSA-N 413.499 2.116 0 1 HEAF CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CF 25668000 DKMMRKMNRYVVBC-OALUTQOASA-N 421.513 2.099 0 1 HEAF in-vitro O=C(NCc1ccccc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 38215757 UPSOWFNLCOSXGA-GUDVDZBRSA-N 402.878 2.042 0 1 HEAF COC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1 52988075 YGUFIZYVQUFHKN-UHFFFAOYSA-N 404.854 2.399 0 1 HEAF COc1ccc2[nH]c([C@@H](O)[C@H](O)c3nc4ccc(OC)c(OC)c4[nH]3)nc2c1OC 72140968 ASSOWCXBPZDEAK-HOTGVXAUSA-N 414.418 2.241 0 1 HEAF CC(C)CCn1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1 72179237 DUYKHVPWTFUMKA-QFIPXVFZSA-N 403.490 2.417 0 1 HEAF CC(C)(C)C(=O)OCCn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)nn1 87613105 ZTAKEPWAXAOTEQ-HRCADAONSA-N 409.556 2.136 0 1 HEAF O=C(NCc1ccccc1)[C@H]1N[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO 95879524 FDRKDQHTYZNQGL-RLBLXZPPSA-N 415.493 2.083 0 1 HEAF C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 101760770 JIRQRODZGVGFKO-WOCWXWTJSA-N 405.564 2.177 0 1 HEAF CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)C[C@@H]1c1cccc(Cl)c1 103220462 LRNHXIDRBXJCQA-LJQANCHMSA-N 410.865 2.407 0 1 HEAF C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 169370875 FCUKEHVAKLVDOY-JZMNIWPWSA-N 423.557 2.435 0 1 HEAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1C(=O)O[C@@H](C)C(=O)c1ccccc1 169691565 UQTSMQTTZAKIRS-JLJPHGGASA-N 401.415 2.128 0 1 HEAF CC1=C[C@@H]2[C@@H]3[C@@H](C(=O)[C@H]4CC[C@]3(C)O4)[C@@H](O)C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 197997203 AUNPAALTSVXOPF-LOXSIOOTSA-N 415.530 2.042 0 1 HEAF CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2ON=C(Br)[C@@H]2C1 473153672 CCTJZICAYKLHNS-GRYCIOLGSA-N 404.305 2.491 0 1 HEAF N=c1[nH]c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc-2c(Cl)[nH]1 586970360 XUBNGOBKJIMRRJ-UHFFFAOYSA-N 403.811 2.441 0 1 HEAF O=C(O)c1cnc2n(c1=O)C=CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590668 SZTNSXATUFQVLS-KSFYIVLOSA-N 418.361 2.379 0 1 HEAF Oc1nc(N2CC3(COC3)C2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772571448 HSUBYEQCFHRWCK-CYBMUJFWSA-N 424.530 2.459 0 1 HEAF CN1CCC(NC[C@@H]2O[C@@H](Cc3cc(COc4ccccc4)on3)CC[C@H]2O)CC1 2356643479 UFJYVIIACAMNRP-MZYLBHOOSA-N 415.534 2.388 0 1 HEAF Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)Nc2ccc3c(c2)CCC3)cc1 4163834 FSHGPQMMNRROGJ-AZUAARDMSA-N 400.500 2.246 0 3 HEAF CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@@H](C)S3)CC1 15943347 ZPMILRDWXUTNFZ-GFCCVEGCSA-N 424.544 2.034 0 3 HEAF COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(N)=O)=C(Cl)C3=N2)cc1OC 104032705 CBRRXXNCMNACJQ-GZMMTYOYSA-N 404.776 2.234 0 3 HEAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)N3CCCCC3)O[C@H]2CO)c1 95677835 LPRUTVLBIHKZIS-QYZOEREBSA-N 405.495 2.128 0 1 HEAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299887710 ZHDZEEIJVYTPGV-WXAXTOITSA-N 402.535 2.459 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454252 SAEDBBOMPBHGQC-PEBXRYMYSA-N 410.378 2.199 0 1 HEAF Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCNCC5)nc34)cc2)cn1 653823895 ZDHIDFYVFYJBJS-UHFFFAOYSA-N 413.485 2.325 0 1 HEAF COc1cc(C)c2c(c1C=O)Oc1c(c(CO)c(O)c3c1[C@@H](OC)OC3=O)OC2=O 2356472338 TYPBTTCDWIAKJV-FQEVSTJZSA-N 416.338 2.154 0 1 HEAF Cc1nc2c(N3CCCC3)nc(N3CCNCC3)nc2nc1NCc1ccccc1 1661814 BTNWDRQAIZDSCJ-UHFFFAOYSA-N 404.522 2.350 0 1 HEAF O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCC(=O)NC1CCCCC1 2455766 GZINBEKIFBOZFV-UHFFFAOYSA-N 416.547 2.292 0 1 HEAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)C1 4045458 OZSAFCGCCAKFKL-DSKINZAPSA-N 410.474 2.174 0 1 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccccc2)C1 5005294 PUANHMPDLPHXFD-KSSFIOAISA-N 404.536 2.315 0 1 HEAF O=C(O)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)CF 28262664 ROHLPAASXYGXNP-LPHOPBHVSA-N 422.453 2.360 0 1 HEAF O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)N1CCCC1 29415444 ZPOJAHJQLVLOIT-IBGZPJMESA-N 414.502 2.096 0 1 HEAF O=C(C[C@@H]1CCCCN1c1nccc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35271090 BVJMSWZNRPVGLJ-KRWDZBQOSA-N 420.473 2.456 0 1 HEAF Nc1nnc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(Cl)cc3)C2)o1 73138362 HCAWEMAKJDFZKR-HNNXBMFYSA-N 418.866 2.308 0 1 HEAF COc1cc2nc(N3CCSCC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130092 WYPZHUNKXGTJEL-AWEZNQCLSA-N 417.535 2.281 0 1 HEAF CCN1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCC1)[C@@H]2CO 95881069 VAELLRMWUYIGRE-YJMBLLCNSA-N 411.546 2.458 0 1 HEAF Cc1ocnc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(C)C[C@@H]1C)C2(C)C 114184601 QYRODEIMJCRZEE-NEPJUHHUSA-N 415.498 2.154 0 1 HEAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CCO)CC3)c2c1=O 115622635 PWHOWCYEDYRHCP-UHFFFAOYSA-N 423.517 2.217 0 1 HEAF COc1cc(/C=C(\C)C(=O)N2CCC=C(N3CCOCC3)C2=O)cc(OC)c1OC 169331803 DEODTOFFVGSXEZ-NTCAYCPXSA-N 416.474 2.091 0 1 HEAF C/C=C(/C)C(=O)O[C@@H]1C(C)=C2CC=C(C)[C@]2(O)[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@H]1OC(C)=O 238732261 ISPCTZQUKDZMPY-HIMXYNBESA-N 404.459 2.385 0 1 HEAF Oc1nc(N2CCOCC2)nc(NC2CCNCC2)c1-c1nc2ccccc2s1 473114669 OKBLGUODEJGUAX-UHFFFAOYSA-N 412.519 2.459 0 1 HEAF COC(=O)[C@]1(CC(=O)c2ccnn2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587755582 AZHXCTMPJQUAKQ-MLCYQJTMSA-N 424.270 2.497 0 1 HEAF Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CCCC3)n2)cc1OC(F)F 653668875 JGYWXOQRAOYMIO-CHWSQXEVSA-N 404.421 2.300 0 1 HEAF CCOC(=O)c1[nH]cnc1[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962699444 OLFFGHPJWWAEKB-NEPJUHHUSA-N 401.316 2.433 0 1 HEAF COc1ccccc1-n1c(=O)n2n(c1=O)[C@@H]1C(=CC2)C(C)(C)Oc2cc(O)ccc21 1772621006 NILODUSSCVAGQL-IBGZPJMESA-N 407.426 2.215 0 1 HEAF CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 5068412 GIEGYXKSDMKHTJ-UHFFFAOYSA-N 405.520 2.199 0 3 HEAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)c2ccccc2)CC3)C(=O)O1 27430057 JXLGRUFBNDLYGV-NRFANRHFSA-N 407.470 2.389 0 1 HEAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H]2CCCC[C@H]2[C@H]1C(=O)O 40449533 OLMPXRUAQBIBRA-UJCHZGTJSA-N 402.491 2.152 0 1 HEAF NS(=O)(=O)c1ccc(N2N=C(c3noc(O)n3)C[C@H]2c2ccc(Cl)cc2)cc1 73065226 FCJLRDCTUBMFGO-HNNXBMFYSA-N 419.850 2.432 0 1 HEAF CC(C)NC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)Cc1ccccc1)C2 95794699 QHJIPVCYXAQFBO-IFMALSPDSA-N 407.514 2.388 0 1 HEAF CCn1c(=O)/c(=C2\Sc3ccc(F)cc3N2C)s/c1=C\c1cccc[n+]1C 103247339 CAPMMPIJSWNABN-CZIZESTLSA-N 400.524 2.030 0 1 HEAF Cn1ncnc1C1(c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)CC1 221145421 WXHJZFNYZZSLIN-OAHLLOKOSA-N 420.521 2.005 0 1 HEAF O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@H]4C[C@H]3CN4)c(F)cc2c1=O 253637584 IDPODUZXZKKNIY-MNOVXSKESA-N 416.359 2.052 0 1 HEAF C[C@@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1 5005520 KLURMKGZDDMAEC-KGLIPLIRSA-N 408.549 2.351 0 3 HEAF Cc1nc(CC(=O)N2CCc3c(cnc(C)c3CNC(=O)[C@@H]3CCCO3)C2)cs1 12726722 KBKCLXLQFPGQEX-IBGZPJMESA-N 414.531 2.078 0 1 HEAF O=C(O)COC1CCN(C(=O)N2CCC3(CCN(c4ccncc4)CC3)C2)CC1 13440558 OQRUNFRUZGPHSS-UHFFFAOYSA-N 402.495 2.060 0 1 HEAF N=C(N)c1ccc(C2=NO[C@H](CC(=O)N[C@@H](CC(=O)O)Cc3ccccc3)C2)cc1 13763267 RVDDMESACYNOPF-MSOLQXFVSA-N 408.458 2.056 0 1 HEAF O=C(O)CCCCN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1 28957793 QHVNGZYSKHFLJV-OAHLLOKOSA-N 402.900 2.254 0 1 HEAF NC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1cccc2cccnc12 34661161 FCODGOCXPNIDRR-GOSISDBHSA-N 406.467 2.317 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C)C[C@H]1C 95679706 VYEKVXCASKVJOQ-SIFCLUCFSA-N 403.523 2.471 0 1 HEAF O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccccc1 95907241 YYWVJIKCQJEWQE-VAMGGRTRSA-N 400.450 2.171 0 1 HEAF N[C@H]1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cn2)C1 113087262 VKDLWAZJLCBNGK-AAEUAGOBSA-N 421.910 2.089 0 1 HEAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCCN2CCNC2=O)cn1 141327835 TXZSFSUQFBGDQY-UHFFFAOYSA-N 421.457 2.379 0 1 HEAF Cn1nc(Nc2nc(N[C@@H](CO)C3CCOCC3)nc3n[nH]cc23)cc1C(C)(C)C 169702564 BTEOKQZZSSCBFW-AWEZNQCLSA-N 414.514 2.327 0 1 HEAF Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(Cl)cn3)nn(C)c2=O)cn1 221915652 IYEQXKZLSQTBQP-HIFRSBDPSA-N 400.870 2.357 0 1 HEAF O=C(O)[C@H](O)[C@H](O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586887711 IXFCYUBPSAWXRS-LSDHHAIUSA-N 407.220 2.383 0 1 HEAF CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@@H]2[C@H]3CN(C[C@@H](C)O)C[C@H]32)n1 653665776 VDFSZXGVPFLXPY-OVNJVVJPSA-N 405.449 2.311 0 1 HEAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962906940 ROXHKJPCETXJPF-TXBYWVTISA-N 424.428 2.141 0 1 HEAF CCOC(=O)COc1cc2c(cc1[C@@H]1N[C@H](C(=O)O)Cc3cccc(F)c31)OCO2 962916315 CSRSOSPJKUGAPF-XOBRGWDASA-N 417.389 2.185 0 1 HEAF C[C@H]1C[C@@]2(c3ccsc3S1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963209368 WEQOZFFBOLSYGS-RWDUKZEUSA-N 400.529 2.357 0 1 HEAF Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1cc2ccccc2cn1 1772635765 UHTRSUMNAXSFGU-QGZVFWFLSA-N 406.490 2.398 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C(C)=C2CC=C(C)[C@]2(O)[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H]1OC(C)=O 2356593380 ISPCTZQUKDZMPY-NRMLWNTASA-N 404.459 2.385 0 1 HEAF O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1SC1CCCC1 2356832148 HZHCTVABEJRMTI-WCXIOVBPSA-N 423.539 2.474 0 1 HEAF O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCc2ccccc21 2469247 YYXGWINCMGHFAW-HNNXBMFYSA-N 412.471 2.213 0 1 HEAF O=C(NCc1ccc(Cl)cc1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccnc4)C(=O)[C@@H]13)O2 4057655 IWHAHSURAGHBBL-VWNVYAMZSA-N 409.873 2.333 0 1 HEAF COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 5558932 HTDUDCVLPKWJFQ-XHSDSOJGSA-N 408.520 2.481 0 1 HEAF C=C1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1[C@@H](O)c1ccc(S(=O)(=O)O)cc1 16953400 CXHFAVSXOZLSOX-MJGOQNOKSA-N 414.439 2.388 0 1 HEAF CC1=C(C(=O)OCCO[N+](=O)[O-])[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26576941 ULTWTRVTEWLTBW-CQSZACIVSA-N 404.335 2.329 0 1 HEAF CC[C@]1(C)O[C@@]2(OC[C@@H](CO)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 28522494 SPYVFEBIRQIAQN-UIAACRFSSA-N 412.504 2.487 0 1 HEAF O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)N1CCCC1 29415448 ZPOJAHJQLVLOIT-LJQANCHMSA-N 414.502 2.096 0 1 HEAF O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2C[C@H]2C[C@@H](O)CN2)c1 64573808 KGGDACGUSPXIPF-TZIWHRDSSA-N 416.481 2.489 0 1 HEAF CCOC(=O)Cc1nc2nc(N3CCN(c4cccc(C)c4)[C@H](C)C3)ccc2[nH]c1=O 82231412 CLUCQWDNSUNZEZ-MRXNPFEDSA-N 421.501 2.447 0 1 HEAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2)N1CCCCC1 95880972 DJRQQFAMCDPTDF-OAOFXBMUSA-N 419.525 2.282 0 1 HEAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95887671 ZCDZHCWZNJFIKB-ZZCKCESHSA-N 417.333 2.239 0 1 HEAF Cn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(N3CC[C@@H](CO)C3)c2c1=O 115624462 QFSGJMSHGIWBNE-MRXNPFEDSA-N 419.529 2.281 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@H]3CC[C@H](O)C3)c2c1=O 143397381 SRYWLPWNSMQXJJ-WMZOPIPTSA-N 421.501 2.157 0 1 HEAF CN(C(=O)c1cncn1C)c1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 220892751 YARDYKVGUJOKTK-OAQYLSRUSA-N 420.513 2.495 0 1 HEAF CC(=O)OCC1=C2[C@H](OC(=O)C=C(C)C)C[C@@]3(C)O[C@H]3CC[C@]3(C)O[C@@H]3[C@@H]2OC1=O 238756516 VKFBLECEPCFLFD-XHWNRRIESA-N 420.458 2.148 0 1 HEAF CC(=O)OC[C@H]1CC[C@H]2[C@H](C)C(=O)O[C@H]2[C@]2(COC(C)=O)[C@@H](OC(C)=O)CC[C@@H]12 238757057 IXGQUPFRKKDXIT-RFNOIVKQSA-N 410.463 2.028 0 1 HEAF CCOC(=O)N[C@H]1CC[C@H](NC(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1 261119762 JJHBNGJYDQCBGI-SHTZXODSSA-N 423.477 2.161 0 1 HEAF CNS(=O)(=O)c1cc(-c2nc3c(I)cccc3[nH]2)n(C)c1 586947003 HYOPMFWDZJQFJI-UHFFFAOYSA-N 416.244 2.081 0 1 HEAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 2491982 YCTYLICYIPCMFJ-SFHVURJKSA-N 419.522 2.439 0 1 HEAF Cc1noc(C)c1CN1CCC[C@@H]1CNc1nc(N)n2nc(-c3ccco3)nc2n1 13612528 YXNQFFBUEWRZNL-CYBMUJFWSA-N 409.454 2.043 0 1 HEAF NC(=O)c1cc([C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1O 27072890 RTXRHCDARJIGHX-GOSISDBHSA-N 409.408 2.366 0 1 HEAF COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)o4)CC3)nc(N)c2cc1OC 27332313 KDVNBHNJLLUJGU-VOTSOKGWSA-N 423.473 2.493 0 1 HEAF Cc1nc(C)c(C(=O)N[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)s1 29546238 OCZCAGMYOPBMJH-ADLMAVQZSA-N 407.446 2.336 0 1 HEAF C=CC[C@@]12CC(=O)[C@H](OC)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]1C)[C@@H]2O 32291899 ZPNPPRPACUHJEH-UBBCQFPNSA-N 404.459 2.454 0 1 HEAF biogenic CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](CC(C)C)NC(=O)[C@H]3C2)c1 33743004 JRQBXYAGPDSBOH-DJIMGWMZSA-N 404.536 2.434 0 1 HEAF biogenic CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccc(S(=O)(=O)N(C)C)c3)cc2C1 35943623 AHLBKGFPBFFUAD-IBGZPJMESA-N 422.572 2.399 0 1 HEAF COc1cc2nc(N3CCCN(C)CC3)nc(OC3CCN(C)CC3)c2cc1OC 58538327 SIGXDIUFWPPFGH-UHFFFAOYSA-N 415.538 2.262 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)/C=C/c2ccccc2OCC)C1 299884925 URIJGQCPTIZSHC-PGHSJVLKSA-N 418.534 2.382 0 1 HEAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(C(N)=O)c4[nH]3)c2)o1 586923220 GPGVPKPZLVTZSF-UHFFFAOYSA-N 411.443 2.248 0 1 HEAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587202324 CROGLRKZXWMVOO-NSHDSACASA-N 411.256 2.102 0 1 HEAF CC1=C(c2ccc3nc(CNC(=O)[C@H](C)Oc4ccccc4)[nH]c3c2)NNC(=O)C1 587223283 BKYNGCWQDSVLRQ-AWEZNQCLSA-N 405.458 2.402 0 1 HEAF O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O 587944684 HXFZEYQZIUWLLK-NWDGAFQWSA-N 400.290 2.164 0 1 HEAF C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3ccc(=N)[nH]c3)C2)cc1 1857557466 MGWKDAGJOFVZHC-YWZLYKJASA-N 422.533 2.397 0 1 HEAF CC[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O[C@@H](C)C[C@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 2356645169 HQBGZNNKSCTNKH-HPAWYZRWSA-N 400.512 2.356 0 1 HEAF CN(C)C[C@@H]1O[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O 2356719137 PBPNJONBMNICGS-PUHATCMVSA-N 414.550 2.009 0 1 HEAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@H](O)CC(=O)O)CC2)[C@H](N2CC=NC2)C[C@@H]1O 2356842722 MXMOXBXZSDJSGJ-ZYZBVVEXSA-N 423.598 2.403 0 1 HEAF COc1ccc([C@@H]2[C@@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cn1 26171917 QGSUTLRXOMXTSU-IEBWSBKVSA-N 402.403 2.136 0 1 HEAF N=C(N)N1CCc2cc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)ccc2C1 34026284 JSRCDEBHZZFQGX-UHFFFAOYSA-N 409.490 2.083 0 1 HEAF investigational CCOC(=O)[C@H]1CSCCS(=O)(=O)N1Cc1ccccc1Br 72135942 DYFQNZCRHOVVKV-CYBMUJFWSA-N 408.339 2.259 0 1 HEAF Nc1cc(Cn2c(C(=O)O)c(-c3c[nH]c(=O)[nH]c3=O)c3cc(Cl)ccc32)ccn1 72181025 NHAMFHGVIFFNKY-UHFFFAOYSA-N 411.805 2.062 0 1 HEAF O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccccc1 95677207 HHODKCKBDGVCKH-UFYCRDLUSA-N 401.507 2.009 0 1 HEAF O=C(c1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95797125 CFRKMVJAZIMEFW-QZNHQXDQSA-N 403.482 2.460 0 1 HEAF O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1 95869560 UGJXBSDKTRZILN-XPNTWCBSSA-N 410.514 2.178 0 1 HEAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(N3C=NNN3)cc2)C2CC2)CC1 223643834 VWADGCHLXPIJKV-UHFFFAOYSA-N 414.510 2.463 0 1 HEAF CCNc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNCC3)n2)n1 224841739 XXIAOEADCPRWAT-UHFFFAOYSA-N 401.478 2.114 0 1 HEAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@H]1C[C@H]3O 261496428 IMMADCCLTPCOKH-AORWMPTBSA-N 424.578 2.420 0 1 HEAF endogenous,in-man Nc1ncnc2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c12 586944203 NVGGXDXUEQTSME-UHFFFAOYSA-N 400.489 2.185 0 1 HEAF COc1ccc(N2N=C(C(=O)O)[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)CC2=O)cc1 587394691 YXLPOINUQHKGMP-OAQYLSRUSA-N 409.398 2.167 0 1 HEAF CCOC(=O)[C@H](NC(C)=O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587758586 YMFMPHMDUQUMGJ-GOGLXCQPSA-N 401.276 2.405 0 1 HEAF COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)CO)cc1 2356307609 GUBNZTZZJDEXTI-APGOMEQCSA-N 405.535 2.248 0 1 HEAF CC1CCN(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)CC1 2940596 KFUJAUXOOHUDPS-UHFFFAOYSA-N 417.369 2.461 0 3 HEAF COC(=O)c1ccccc1NC(=O)C1=CC2=N[C@H](C(F)F)C[C@H](C(F)F)N2N1 104013115 CTUFDZBTPAQZKL-CMPLNLGQSA-N 400.332 2.185 0 3 HEAF CCCN1C(=O)[C@@H]2[C@@H](CCN2C(=O)CCCC(=O)O)N(Cc2cccs2)C1=O 4260475 GHTPRTRUDJRKKI-PBHICJAKSA-N 407.492 2.147 0 1 HEAF biogenic N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccccc1 27418054 HSDXRVDGNNEUNW-CRAIPNDOSA-N 408.433 2.500 0 1 HEAF O=C(N[C@H](COCc1ccccc1)C(=O)O)c1coc(-c2ccc3c(c2)OCO3)n1 82085885 CTNVULQZNYMURW-MRXNPFEDSA-N 410.382 2.470 0 1 HEAF COC(=O)c1ccc(-c2nc3c(NCC(C)C)ncnc3n2CCNC(C)=O)cc1 82177896 KWOOMCSDSQQDNQ-UHFFFAOYSA-N 410.478 2.484 0 1 HEAF CO[C@@H]1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 116508271 ZJVHOOYSNPZCAM-OWCLPIDISA-N 407.540 2.003 0 1 HEAF CN(CC(=O)Nc1ccc(F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140164817 CYOBOGZYGVRYSI-HXUWFJFHSA-N 419.407 2.154 0 1 HEAF COC(=O)c1cc(Br)cnc1N1CCC(N[C@@H]2CCC[C@@H](O)C2)CC1 169303551 JBHZRUGDBNFWSA-HUUCEWRRSA-N 412.328 2.493 0 1 HEAF CCn1ncc2c(C)cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cc21 205145578 DFAMZWUUHMUETP-LSDHHAIUSA-N 409.498 2.074 0 1 HEAF Cc1cnc(NC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1 299830076 MHBUAGISKLBOEJ-CVEARBPZSA-N 406.508 2.201 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 587415325 ZZEWHDIDVDDBBW-OACYRQNASA-N 405.447 2.309 0 1 HEAF COc1cc2c3c(c1)O[C@@]1(C=C(C(=O)NCCC(=O)O)Oc4ccccc41)[C@@H](C2)C3=O 587430180 SGIBBNDYMYKBSA-NPMXOYFQSA-N 421.405 2.205 0 1 HEAF COC(=O)C[C@@]1(c2cncnc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697821 BHQWVRMUFKOCBW-PBHICJAKSA-N 413.327 2.040 0 1 HEAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 2356305033 LGNUEWJTOZXQOB-IPMKNSEASA-N 400.523 2.310 0 1 HEAF CC(C)=CCC[C@H](C)CC=CC(=O)OC[C@H]1O[C@@H](OC(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356520410 MHJOAVXYKHQVFT-FOHMRKQQSA-N 400.512 2.091 0 1 HEAF CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(NC4CC4)ncnc32)O1 61907442 GAWYIUHPNRGSDJ-RBUKOAKNSA-N 422.489 2.363 0 3 HEAF O=C(c1ccccc1)N1CCC(c2nc3n(Cc4ccco4)[nH]nc-3c(=O)n2)CC1 103865460 OEXZWAYZSVHOIB-UHFFFAOYSA-N 404.430 2.127 0 3 HEAF COc1cc(Cc2ccc3cc(OC)c(=O)[nH]c3c2OS(=O)(=O)O)ccc1O 14693167 GAQLINTXWPLDAX-UHFFFAOYSA-N 407.400 2.023 0 1 HEAF biogenic,in-vitro CN1C(=O)C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)NC1=O 28528154 NUEAXWSMEDAKSG-AWEZNQCLSA-N 423.404 2.017 0 1 HEAF CC(=O)O[C@H]1C=C2CCN3C(=S)c4cc5c(cc4[C@H]([C@@H]1OC(C)=O)[C@@H]23)OCO5 73168669 NQSRHJVVMDBXBP-INDMIFKZSA-N 401.440 2.066 0 1 HEAF COC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccn1 95605404 YZCRCIIEUCNCRG-VXSCBNMQSA-N 421.497 2.147 0 1 HEAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3ccncc3)ccc2S1(=O)=O 95710919 GIMOKIYQERRXCK-GUXCAODWSA-N 419.547 2.079 0 1 HEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1 95903392 HLEVUUGCLHHQOW-XUVXKRRUSA-N 419.497 2.148 0 1 HEAF Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCNCC4)nc3[nH]2)ccn1 113148453 VZYUNJILORXRQM-UHFFFAOYSA-N 402.462 2.000 0 1 HEAF CC1(C)c2cc(OCCNS(N)(=O)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 145938692 KIZPZVCDHDNEOM-UHFFFAOYSA-N 424.482 2.082 0 1 HEAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2CO)n2c1COCC2)c1ccccc1 146109986 ZUMJWLKXMCEKEN-IEBWSBKVSA-N 411.502 2.496 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1 150102932 MVCRFRYMKXDRPT-KXBFYZLASA-N 407.453 2.164 0 1 HEAF CC(=O)OCC1=C2[C@@H](OC(C)=O)C/C(C)=C/[C@@H](OC(C)=O)C/C(C)=C/[C@H]2OC1=O 238761710 SAEWGKBOZNEEPM-XISJQBAOSA-N 406.431 2.321 0 1 HEAF Cc1c(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)oc2c1[C@@H](O)CCC2 586904416 VWVGLAPLOSVFTQ-SFHVURJKSA-N 424.501 2.251 0 1 HEAF CCOC(=O)C1=CN(C)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587591459 FKYCXDWFYLWKMI-AVRDEDQJSA-N 409.394 2.402 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(F)c4)CC3)n2)c1 1772621751 UGLWSOFXCDAKSP-UHFFFAOYSA-N 407.453 2.441 0 1 HEAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356385346 YAXLMSDSGKIFEE-CDBZAYOFSA-N 413.518 2.422 0 1 HEAF O=C(CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1)Nc1nccs1 12732132 LXJMMVXJILWKFP-UHFFFAOYSA-N 402.436 2.387 0 3 HEAF CN(CCN(C)c1nc2ccccc2n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1 604413 WRLSPXYACOTBRR-UHFFFAOYSA-N 415.519 2.153 0 1 HEAF C[C@@H](CC(=O)O)N1CCC(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 13440600 IAGDYZSYUXWMJO-SFHVURJKSA-N 414.550 2.476 0 1 HEAF CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC 35465067 IXWWTVSMMIIIFZ-BNIIVQGFSA-N 400.475 2.406 0 1 HEAF CNc1cccc2[nH]c(=O)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c(N)c12 40975624 JAAZVIPSQFETPP-UHFFFAOYSA-N 403.490 2.447 0 1 HEAF COc1cc(CC(=O)O)ccc1OC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 72114640 LCRAAKWIKZJDME-HXUWFJFHSA-N 419.384 2.159 0 1 HEAF CN(CC(=O)OCCc1ccccn1)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085788 DFKPMBQFKLNBEW-UHFFFAOYSA-N 409.398 2.323 0 1 HEAF COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2 96272948 RKGQENOGQBXEPA-WQRHYEAKSA-N 408.458 2.326 0 1 HEAF Cc1c2c(nc3ncn(-c4ccc(S(N)(=O)=O)cc4)c(=N)c13)CC(C)(C)CC2=O 101883296 WVMMZVAGRDUATG-UHFFFAOYSA-N 411.487 2.011 0 1 HEAF O=C(CCc1ccccc1)N(Cc1nc(=O)c2c([nH]1)CCOC2)Cc1nccs1 205831292 YQHBZZVZDSEEDI-UHFFFAOYSA-N 410.499 2.461 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@@H](C)O 299811520 CNEADBPJIPHAPD-DWLHVUNNSA-N 403.475 2.060 0 1 HEAF O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 299825179 DCENWABDGQHVNA-UHFFFAOYSA-N 422.510 2.270 0 1 HEAF Nc1nc(O)c2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2n1 587157986 SBYHNGIXFAEXNT-UHFFFAOYSA-N 420.202 2.378 0 1 HEAF CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587392644 UQVWMPSPTUSULA-QFIPXVFZSA-N 410.426 2.457 0 1 HEAF CN1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(-c4ccccc4)c3c2F)CC1 2356307157 ZIQYBDWLSYEDIP-UHFFFAOYSA-N 414.412 2.301 0 1 HEAF C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1 13478764 VKZYEAWPGSLJGW-NOAMZZSNSA-N 422.485 2.283 0 3 HEAF CCCCN1C(=O)[C@H](CC(=O)NC2CCCC2)CC(C(=O)N2CCOCC2)=C1C 61921976 APUSSMSGMCBWPM-KRWDZBQOSA-N 405.539 2.217 0 3 HEAF Cc1nc(CC(=O)N2CCc3c(cnc(C)c3CNC(=O)[C@H]3CCCO3)C2)cs1 12726725 KBKCLXLQFPGQEX-LJQANCHMSA-N 414.531 2.078 0 1 HEAF CC1(C)S[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C(=O)O)S1 66074592 XGKCODOSAXHQIK-MJBXVCDLSA-N 408.501 2.318 0 1 HEAF CCOc1ccc(CNc2c3n(c(=O)n(CCOC)c2=O)C[C@@H](C(C)C)N3)cc1 82206378 ONYBZQLKNQXXOT-KRWDZBQOSA-N 402.495 2.117 0 1 HEAF COCc1cccc(NS(=O)(=O)c2ccc(OC)c(N3CCN(C)CC3)c2)c1 95573023 DOUQOUQFLYLBDX-UHFFFAOYSA-N 405.520 2.394 0 1 HEAF O=C(Cc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1 95893668 RHCFPPSGWXTVMU-WPFOTENUSA-N 420.509 2.358 0 1 HEAF O=C(O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc21 96914176 JPBXGZDLGRQQMY-UHFFFAOYSA-N 424.442 2.455 0 1 HEAF CN(C)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 167459767 UXBZGXCXOAYKLC-MFOYZWKCSA-N 403.446 2.217 0 1 HEAF CCO[C@@]1(C2=CC(=O)O[C@H]2O)C[C@]2(C)[C@@H](C)C[C@H]3OC(=O)C4=CCC[C@]2(O1)[C@]43C 238756572 TXZDIEFWSLOYAP-ZJQYTSROSA-N 404.459 2.378 0 1 HEAF COC1CCC2(CC1)Cc1ccc(N3CCC(F)(F)C3)cc1[C@@]21N[C@@H](N)N(C)C1=O 1772657415 PPDRNXAGGDENCV-SMBBENKFSA-N 420.504 2.163 0 1 HEAF Cc1cc(NCCOCCOCCN)n2nc(SCc3ccccc3)nc2n1 1857594736 WITAIJRLRKBLEZ-UHFFFAOYSA-N 402.524 2.129 0 1 HEAF COCCc1nccc(C[C@@H]2[C@H](NCc3ccc(Cl)cc3)C[C@@H](O)[C@H]2CO)n1 2356747968 JTJSLBIBIMTWLE-VNTMZGSJSA-N 405.926 2.009 0 1 HEAF Cc1ccc(OCCN(C)CCc2ccc(NS(C)(=O)=O)cc2)c(C(N)=O)c1 38838304 LTSOYQANJWHYTI-UHFFFAOYSA-N 405.520 2.019 0 1 HEAF CC(C)(C)[C@@H](NC(=O)n1c(=O)n(CCC2CCOCC2)c2ccccc21)C(N)=O 49803610 ZKLHQVBOKHBSPT-KRWDZBQOSA-N 402.495 2.077 0 1 HEAF CCO[C@@H]1CC[C@@H]2CCCC[C@H]2[C@@H]1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 58555843 KYJDIEHLKHQFIJ-FAYAEHFGSA-N 424.563 2.240 0 1 HEAF CN(C)CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081512 QGYNYACGIMBXLK-OAHLLOKOSA-N 415.446 2.027 0 1 HEAF CN(C)CC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1cc(F)ccc1F 95794566 GMDLBSRTLYUCRF-IRLDBZIGSA-N 415.484 2.068 0 1 HEAF C/C=C/c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccccc4)CC(=O)N3[C@H]2CO)cc1 95797268 GMPJODBFNFLBBI-FWAYVXCZSA-N 412.511 2.080 0 1 HEAF O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2 95880547 RLFPUICSQFOVJV-SCPDWHHUSA-N 421.541 2.463 0 1 HEAF CC(C)Oc1nc(N[C@@H]2CCOC2)ncc1C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101585015 GQBVRCDDSNTLFU-IMYGJOKOSA-N 416.522 2.134 0 1 HEAF O=C(NCc1cccnc1)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 102124953 HFYNTRGZLVFMRD-PSHVLCQKSA-N 409.873 2.333 0 1 HEAF CNC[C@@H](Nc1ncnc2c(C(N)=O)cc(OCCCN(C)C)cc12)c1ccccc1 114346173 ILQICKVTZSTVOE-HXUWFJFHSA-N 422.533 2.432 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4ccnn4)C[C@@H]3C2)n1 116823225 XYAAZLQAYAYEJT-HZPDHXFCSA-N 407.453 2.022 0 1 HEAF CCc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNC[C@H](O)C3)n2)c1 211030487 QBMHBUSZNODSPS-IBGZPJMESA-N 415.501 2.210 0 1 HEAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n1 221125080 AVXUTSUZKXQUAC-SWLSCSKDSA-N 405.480 2.278 0 1 HEAF COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCO)CC3)c2=O)cn1 261187578 XYDOOSSZZGUDEI-GASCZTMLSA-N 411.462 2.203 0 1 HEAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587764378 PEFJIYJBBFNROK-MLCYQJTMSA-N 424.270 2.232 0 1 HEAF CNC(=O)c1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc3n[nH]cc3c2)ccc1F 653825229 GDCBQWYGIXMEOS-GOSISDBHSA-N 422.420 2.328 0 1 HEAF COC(=O)Nc1c(N)[nH]c(-c2nc(Cc3ccccc3F)c3ncccn23)nc1=N 1772589533 VPJPQDHADXBMOW-UHFFFAOYSA-N 408.397 2.089 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@@H]21 2356756002 LCVDISRHEKGNOL-VJXNCULDSA-N 406.475 2.465 0 1 HEAF O=C(N[C@@H]1CN(Cc2ccc(CO)o2)CCC[C@H]1O)c1ccc(OCC2CC2)cc1 15672170 QAJRNZRGWDARDA-FGZHOGPDSA-N 414.502 2.316 0 1 HEAF biogenic CNCCOc1ccc(C)cc1NC(=O)NCCc1ccc2[nH]/c(=N/C(C)=O)[nH]c2c1 38319923 HZZZVZAWGLGDSO-UHFFFAOYSA-N 424.505 2.214 0 1 HEAF Cn1c(=O)c2c(nc(/C=C/C=C/c3cccc(Br)c3)n2C)n(C)c1=O 40423520 YJBUYKLAHVOOFW-HOZCHFDZSA-N 401.264 2.460 0 1 HEAF in-vivo Cc1nn(-c2ccc(C(N)=O)c(N[C@H](C)S(C)(=O)=O)c2)c2c1C(=O)CC(C)(C)C2 43122962 UCDDYZJDRLSFOT-LBPRGKRZSA-N 418.519 2.237 0 1 HEAF CN(C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)S(N)(=O)=O 49110717 MZKAXGBNUMSHHS-AWEZNQCLSA-N 412.508 2.214 0 1 HEAF CC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@@H](NC(=O)/C=C/c1ccccc1)[C@H](O)c1ccccc1 72116195 SDLKBVPMQULRCG-AYPROLCYSA-N 421.449 2.332 0 1 HEAF O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(C(=O)c3cccnc3)C[C@@H]2O)CC1 72182741 JRWVMFOVAFASOD-SFTDATJTSA-N 411.477 2.391 0 1 HEAF Cc1ccc(-c2nc(C(=O)N[C@H](C(=O)N[C@H]3CCCCNC3=O)C(C)C)co2)cc1 82069981 YEDOVAOMKOGGSV-WMZOPIPTSA-N 412.490 2.189 0 1 HEAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)NC(C)C)CC(=O)N4[C@H]3CO)cc2)c1 95795235 NGUJLHUNALQZKD-FUPPJEDESA-N 423.513 2.451 0 1 HEAF O=C(c1nn(C2CCCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112941993 VUTWTOWSCDWESM-UHFFFAOYSA-N 401.488 2.425 0 1 HEAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 261496429 IMMADCCLTPCOKH-TYJHXTKPSA-N 424.578 2.420 0 1 HEAF endogenous,in-man COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC)c(F)cc3[nH]2)[C@@H](C)O)cc1 586939956 YHSROUFOAAEGKT-QGHHPUGFSA-N 409.439 2.120 0 1 HEAF Cc1nccc(C[C@@H]2[C@H](NCc3ccc(OC(F)(F)F)cc3)C[C@@H](O)[C@H]2CO)n1 2356289155 QSIWCJIRIGKOMB-INDMIFKZSA-N 411.424 2.374 0 1 HEAF CN1C[C@@H](NC2CCOCC2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356299503 JBBKROCNNUIKLZ-JXFKEZNVSA-N 423.504 2.367 0 1 HEAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NCc2cccc3c2OCO3)CN(C)C(=O)C1 2356314475 NZXQNKCTJRLPHP-AEFFLSMTSA-N 403.523 2.391 0 1 HEAF CC=C1CN2[C@H]3C[C@H]1[C@]1(C(=O)OC)[C@H]2C[C@@]2(c4ccccc4N(C)[C@@H]32)[C@H]1OC(C)=O 2356399370 UBTOXVLVFCOIGT-XLNHXECMSA-N 408.498 2.270 0 1 HEAF C[C@@H]([C@@H](O)CC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356536377 TYSUYXNPZGYIGQ-FDVCQCHWSA-N 424.578 2.420 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1ccccc1 61926789 JGZLWXHWNFGNQG-LJQANCHMSA-N 424.425 2.398 0 3 HEAF COC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccccc1 96020361 WOUMERLTNVZWCU-LJQANCHMSA-N 406.479 2.015 0 3 HEAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)CN(C)C(=O)c1ccccc1 4547223 HBANKXBJEUJSCP-WOJBJXKFSA-N 417.550 2.461 0 1 HEAF CN1C(=O)c2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C(F)(F)F)c2C1=O 14953886 WAAMDPFUFDWHHO-GFCCVEGCSA-N 407.396 2.104 0 1 HEAF CN[C@H](C)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27995450 SSVWPCFXBRFXON-NXEZZACHSA-N 406.433 2.329 0 1 HEAF COC(=O)CCc1ccc(OC[C@H](O)CNCCc2ccc(OC)c(OC)c2)cc1 29209576 XSZPFAQPQNXBLL-LJQANCHMSA-N 417.502 2.381 0 1 HEAF COc1ccccc1CNc1nc(NC[C@@H](O)CO)nc2cc(OC)c(OC)cc12 82126480 YUWVMGPFFSJBPT-CQSZACIVSA-N 414.462 2.033 0 1 HEAF CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n2[C@@H]1c1ccccc1 96928409 SAKABWCIGZSSEV-BLMOFCDVSA-N 407.495 2.137 0 1 HEAF Cn1c(OC2CCN(C(=O)Oc3ccccc3)CC2)nc(-c2ccncn2)cc1=O 146502219 KPZXDTJRNFVNQU-UHFFFAOYSA-N 407.430 2.280 0 1 HEAF COc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 169304560 OZKGIYOKWNOVAS-DJLVLGKWSA-N 411.454 2.253 0 1 HEAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2CCC[C@H](C(=O)O)O2)C=C[C@H]3[C@H]1C5 253670272 YTPAEHLZZISJOD-SCJPIGTGSA-N 413.470 2.202 0 1 HEAF Cc1cc(=O)oc2cc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12 299840641 VVXPEPIVLWJZIO-UHFFFAOYSA-N 400.368 2.348 0 1 HEAF CC(C)(C)OC(=O)NCc1nc2nc(O)nc(O)c2cc1CCCC1OCCO1 587369010 CHKWLCWLAIKFMR-UHFFFAOYSA-N 406.439 2.156 0 1 HEAF CCOC(=O)CCOCCCOCCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587567672 IRRWRWOZGYAWGD-UHFFFAOYSA-N 408.451 2.277 0 1 HEAF COc1cc2c(cc1OC)[C@@](C)(c1csc(NC(=O)C3CNC3)n1)N(C)[C@@H](C)C2 962636393 SDQRJEGETCLXAB-QKVFXAPYSA-N 416.547 2.458 0 1 HEAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NC5CCN(C)CC5)ncnc43)C2)n1 1772604145 INVMVFUHXYCKNI-CALCHBBNSA-N 420.521 2.169 0 1 HEAF Cc1cc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)c3ccccc3)CN(C)C(=O)C2)no1 2356308199 YZRNGQSOYFACMW-ZWKOTPCHSA-N 412.490 2.046 0 1 HEAF CC(C)(CO)[C@](CCc1ccc(Cl)cc1)(Cn1cncn1)OP(=O)(O)O 2356855686 RSIWUZQNFRIBIY-INIZCTEOSA-N 403.803 2.431 0 1 HEAF CC(C)Nc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(F)cc2)C[C@@H](CO)O1 61907211 ZKFXOVKPUDWGSS-DLBZAZTESA-N 400.458 2.178 0 3 HEAF C[C@@H](C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1 40424165 SFWBFMNNYUARAT-RISCZKNCSA-N 424.387 2.411 0 1 HEAF O=c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)c[nH]1 64513146 WMXDIPVFXWNELM-UHFFFAOYSA-N 417.469 2.463 0 1 HEAF CN[C@@H](C)C(=O)N[C@H]1CCCCN([C@H](C)C(=O)Nc2cccc3ccccc23)C1=O 64596984 AAZPNUJADMFDPJ-YRNRMSPPSA-N 410.518 2.272 0 1 HEAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccncc1 72114132 NYUFQQNIKHKCTJ-VXKWHMMOSA-N 403.482 2.143 0 1 HEAF CC(C)(C)C(=O)NCCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 95587922 YAXFMBJVTGRCNC-UHFFFAOYSA-N 418.626 2.241 0 1 HEAF O=C(c1ccncc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccncc1 95893831 RKRWUYUMXYWOHN-PCCBWWKXSA-N 400.438 2.106 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(C(=O)SC)c(C(C)C)c1C 473128598 CMVHZNYTKJFYLM-WAPRPUHNSA-N 414.520 2.145 0 1 HEAF CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1 473153673 CCTJZICAYKLHNS-SDDRHHMPSA-N 404.305 2.491 0 1 HEAF CN1CCN(c2ncc([C@@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)s2)CC1 963224960 IVERSSHSXSWESN-PKOBYXMFSA-N 409.515 2.131 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)C(=O)[C@@H]2C[C@]2(C)[C@H](O)[C@@H]2CC=CC(=O)O2)cc1 2356522121 WZOMXUQYZDCACH-ALLQGLGRSA-N 414.454 2.468 0 1 HEAF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CCC4=C2[C@@H]1CC4)[C@@]31CO[C@@](O)(C(C)C)[C@H](O)C1 2356595162 VEIIZFPLWINHAZ-QSJVKDPCSA-N 419.562 2.340 0 1 HEAF CC1(C)C[C@H](NC[C@@H]2CCCO2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 5070453 AEYMMMZUTLQUKR-UHOSZYNNSA-N 415.534 2.456 0 1 HEAF O=C(NC[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)c1ccccc1 13739773 NWMHKORTBUNQAE-CQSZACIVSA-N 414.259 2.370 0 1 HEAF CN(C)c1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1 45317171 QWZGLOKUBNGUSP-UHFFFAOYSA-N 404.470 2.401 0 1 HEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C 95710916 GIMOKIYQERRXCK-QINHECLXSA-N 419.547 2.079 0 1 HEAF COC(=O)c1ccc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3C)cc1 104008511 DLZJOYVBAFVSQR-HNNXBMFYSA-N 415.405 2.409 0 1 HEAF Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3cccc(C(=O)O)c3)C2=O)cn1 115732829 VIWBWOCSCNUOFX-UHFFFAOYSA-N 409.402 2.203 0 1 HEAF COc1ccc([C@@]2(c3cccc(NC(=O)c4c[nH]c(=O)cn4)c3)CSC(N)=N2)cc1 139568564 OFECGOSPXBXLBN-OAQYLSRUSA-N 421.482 2.336 0 1 HEAF COC(=O)COC1CN(C(=O)c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)C1 144713465 UCFBXTJBHGCIMM-FQEVSTJZSA-N 421.371 2.479 0 1 HEAF CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2c(N)nc(N)nc2CC)cc1 149677302 VSAKYGGFYNIPDW-UHFFFAOYSA-N 424.509 2.235 0 1 HEAF O=S1(=O)[C@@H]2C[C@H]3C=C[C@]2(O3)[C@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(F)c1 195417007 UUMZUMUITWEZGE-PVIWCNJMSA-N 415.486 2.409 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3C[C@@H](N)CCC3=O)n2)n1 211056227 KJQXCNJCWBIKFK-HNNXBMFYSA-N 400.446 2.035 0 1 HEAF CCOC(=O)[C@@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2cc(F)ccc21 962901733 KZSTZCSKNTVGMB-LAUBAEHRSA-N 403.406 2.249 0 1 HEAF CC(C)(O)[C@@H]1CC[C@]2(C)O[C@@](CC(=O)c3cc(O)ccc3O)(C(=O)O)CC[C@@H]2O1 2356863779 VIJFMPKZZDWKGZ-USNOLKROSA-N 408.447 2.382 0 1 HEAF C[C@H](CNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1 6930382 NNJMPBATAGSDQY-CQSZACIVSA-N 402.472 2.101 0 3 HEAF O=C(c1ccco1)N1CCC[C@H](c2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)C1 104179459 OKHXMMFQPFEMLL-AWEZNQCLSA-N 422.420 2.266 0 3 HEAF CCC[C@H]1[C@@H](NS(=O)(=O)c2cn(C)cn2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206042029 JKSPMQBIBROLOS-NHAYFPRASA-N 408.568 2.438 0 3 HEAF NC(=O)C1CCN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)CC1 4176401 JWFIBYUBTPGOMB-UHFFFAOYSA-N 410.499 2.126 0 1 HEAF O=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccc(Cl)cc3)[C@@H](CO)O2)cc1C(F)(F)F 28769641 JNGYCBVMHMSBKT-BFHYXJOUSA-N 420.771 2.074 0 1 HEAF COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1OC 29344554 QUFQRMFOQBAQHF-KKSFZXQISA-N 421.453 2.166 0 1 HEAF C[C@@H]1CN(c2nc(Nc3ccncc3)nc(NC3Cc4ccccc4C3)n2)CCN1 45290831 VLKPPDYLOIXDDP-OAHLLOKOSA-N 402.506 2.388 0 1 HEAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@H](C)CN3)cc1 82211544 WBLUUGAGXYSGSP-OAHLLOKOSA-N 420.469 2.444 0 1 HEAF OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O 95563175 YUDVHLAMTRTFDC-VVHMCBODSA-N 401.806 2.109 0 1 HEAF COc1ccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95676100 KHPOILJWMXIQKX-VAMGGRTRSA-N 417.506 2.340 0 1 HEAF Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 98084765 QSPKKLNKBUKOTJ-UHFFFAOYSA-N 406.467 2.446 0 1 HEAF CC1(c2nc(N3CCOCC3)ncc2C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CC1 101550122 YKOIHNGPJULCAM-ULTJYYLDSA-N 412.534 2.034 0 1 HEAF O=C(O[C@H]1C=C[C@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)C1)c1ccccc1 103300240 WXHNPZVPEWBINF-OALUTQOASA-N 402.406 2.425 0 1 HEAF COCCN(C[C@@H](O)Cn1c2cc(F)ccc2c2c(F)cccc21)S(C)(=O)=O 148479439 ZNNSTPXVJZGEOS-CQSZACIVSA-N 412.458 2.342 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(CO)c(N3CCC[C@H](N)C3)n2)n1 216481884 BZGCHCBKEVJNKB-KRWDZBQOSA-N 416.489 2.001 0 1 HEAF CCN1CCN(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 223993811 HEKZIFRNNWXNRZ-HNNXBMFYSA-N 409.458 2.316 0 1 HEAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCO[C@H](COC)C4)ncn3)c2c1 225560487 BLPHHXZMJVJEAC-HOCLYGCPSA-N 413.478 2.285 0 1 HEAF CN(C)C(=O)CNC(=O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12 653783656 FVRDVPWXXJTFKT-UHFFFAOYSA-N 402.458 2.088 0 1 HEAF COc1cccc(N2C(=O)N[C@@H]3CCN(C(=O)c4ccc(N(C)C)cc4)[C@@H]3C2=O)c1 3841806 SKQIQXAWSVPVTP-MOPGFXCFSA-N 408.458 2.101 0 1 HEAF biogenic CCN(CC)C(=O)CN(C)C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 7097093 CLVVEFPIHHOERH-UHFFFAOYSA-N 410.470 2.401 0 1 HEAF biogenic COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCO)CC(=O)N23)c1 26772201 JDJSWMKLKZDKIR-OFNKIYASSA-N 419.481 2.244 0 1 HEAF biogenic CC(C)=C(C(=O)OC(C)(C)C)N1C(=O)/C(=C/OC(=O)C(C)(C)C)[C@H]1S(C)(=O)=O 29311444 BDHOGEQCIXSYGZ-KUGGDMIFSA-N 415.508 2.308 0 1 HEAF CCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC)O[C@H]2[C@@]1(C)F 66262253 LGBPJAMDWRTOID-PJOQMFMOSA-N 416.350 2.026 0 1 HEAF O=C(O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586945965 DYVBOLXHIYEFMB-AWEZNQCLSA-N 401.444 2.385 0 1 HEAF CCn1ncc2c(F)cc(C(=O)Nc3nnc(C4(C)CN(C(C)=O)C4)s3)cc21 653843995 RYCJZUZCAUQVPQ-UHFFFAOYSA-N 402.455 2.419 0 1 HEAF CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)c1nc(C(N)=O)cs1 1651199 AATHPCGBFQJIKL-UHFFFAOYSA-N 400.501 2.375 0 1 HEAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C(N)=O)c4oc5ccccc5c4c3)C[C@H]12 3786212 NRKYQLCFIPIOPK-SWXJFYGISA-N 406.394 2.092 0 1 HEAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1 4206435 PFOXXWIZJYMBAC-MJGOQNOKSA-N 403.866 2.473 0 1 HEAF CO[P@](=O)([C@H](Cc1ccccc1)NC(=O)C(F)(F)F)N1CCC[C@H]1C(N)=O 6483388 ANYYECGOBFIXOD-HWOJOUQTSA-N 407.329 2.023 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO2 95692444 FSHWRMSUZBSSQF-ZRGWGRIASA-N 406.527 2.312 0 1 HEAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1 95905207 DABGORZNCIWEMN-BZSNNMDCSA-N 416.478 2.142 0 1 HEAF C[C@H](NC(=O)Cn1nc(N)c2c(C(F)(F)F)cc(-c3ccccc3)nc21)C(=O)O 96934525 ONKWFUMYKJMQMP-VIFPVBQESA-N 407.352 2.289 0 1 HEAF COc1cc(OC)nc([C@@H](OC)c2ccccc2NS(=O)(=O)C(F)(F)F)n1 103181125 KNBQSVNKMRLHHL-ZDUSSCGKSA-N 407.370 2.491 0 1 HEAF NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(C(F)(F)F)cc1 169309406 XOIZLOGJRADKGZ-UHFFFAOYSA-N 400.411 2.345 0 1 HEAF Cc1cc(N2C[C@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]32)nc(C)n1 169701383 NTJZTWQASWQMOZ-QAPCUYQASA-N 407.453 2.164 0 1 HEAF CO[C@@H]1CCS(=O)(=O)N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1 223895149 BUDBXKZTTOBKNX-JKSUJKDBSA-N 424.469 2.484 0 1 HEAF CO[C@H]1CN(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 224010800 NZVQLLDWUTUBMD-GJZGRUSLSA-N 410.442 2.094 0 1 HEAF O=C1CC=C(c2nc3nc(Br)c[nH]c-3n2)NN1Cc1ccc(F)cc1 587162325 AUGYIMYJZUGNCR-UHFFFAOYSA-N 403.215 2.484 0 1 HEAF CN1C(=O)C[C@H]2CN[C@](C(=O)O)(c3ccc4c(c3)CCCC(=O)N4)c3cccc1c32 963031827 OSCRZRVCNGEOHI-LFVRLGFBSA-N 405.454 2.343 0 1 HEAF CN(C)c1ccc(C(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OC(=O)NC2CCCCC2)cc1 2356827448 HQRVQHKBBGBXTJ-YSTOQKLRSA-N 417.506 2.076 0 1 HEAF CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(C)(=O)=O)C(=O)O)cc2)c1 13488337 OBRBKAGIBZVGJN-SFHVURJKSA-N 419.503 2.430 0 1 HEAF CN(C)[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 58541310 ORCYNGZEHSYSOL-OALUTQOASA-N 404.413 2.181 0 1 HEAF Cc1nc(N2C[C@@H]3CN(C(=O)c4cccnc4-c4ccn[nH]4)C[C@H]3C2)nc(C)c1C 116828279 GZCZWBDVPLUTNE-IRXDYDNUSA-N 403.490 2.395 0 1 HEAF N#Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCCCC(=O)O)[n+]1[O-] 146693872 ZONUPWOYJLMWNR-UHFFFAOYSA-N 407.382 2.437 0 1 HEAF CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@H]([C@@H]2C[C@H](C)C(=O)O2)CC(=O)[C@H]2[C@H](C)C(=O)O[C@H]21 169670045 CHQGOWAOLJKTQX-FHDCPALDSA-N 405.491 2.112 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 238765586 LCVDISRHEKGNOL-MPVLGOFVSA-N 406.475 2.465 0 1 HEAF Cc1cn(-c2ccnc(Nc3cc(C)c(OCCO)c(C)c3)n2)cc1CN1CC(O)C1 473122132 RGDIQTNMTTVRKX-UHFFFAOYSA-N 423.517 2.484 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587768036 ZNJXZDGFJURUDX-XTZNXHDOSA-N 424.270 2.232 0 1 HEAF COC(=O)C[C@@]1(c2cncnc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697828 BHQWVRMUFKOCBW-YOEHRIQHSA-N 413.327 2.040 0 1 HEAF CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)NC[C@H]1CCCN2CCCC[C@H]12 2356733534 BYMDQAPSCKZZKI-VQIMIIECSA-N 418.563 2.394 0 1 HEAF Cc1c(C)c2c(c(C)c1OC(=O)CCN)C[C@@H](CCn1ccc(=O)c(O)c1C)O2 26992308 OUDRUHRERZKDOV-MRXNPFEDSA-N 400.475 2.436 0 1 HEAF CC(C)NC[C@@H](O)COc1ccc(CC(=O)OCC(=O)OC2CCCCC2)cc1 29397143 PWRUVIFGRQBPFH-GOSISDBHSA-N 407.507 2.386 0 1 HEAF CCOC(=O)CN1C(=O)[C@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45290946 UJAGELWNHJRBFJ-NSHDSACASA-N 416.405 2.247 0 1 HEAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cccc(F)c1 72134936 NJGHPPRZVXQADE-UHFFFAOYSA-N 414.456 2.123 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)OC)O[C@H]1CO2 95892280 KAEFHXOWIKKRGO-KYJSFNMBSA-N 419.478 2.162 0 1 HEAF C[C@@H]1C[C@@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 100665430 SNNCRIDWWYUSON-DMOMGKFSSA-N 411.498 2.278 0 1 HEAF Cc1n[nH]c(N)c1-c1nc2ccc(S(=O)(=O)NNNc3ccccc3)cc2s1 114399361 APPPSNQHUJRSIY-UHFFFAOYSA-N 415.504 2.387 0 1 HEAF COc1cc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@@H]45)[C@H]3C2)ccc1O 238735901 AMMMAZLQEYJIKN-VPAKFMSCSA-N 414.502 2.421 0 1 HEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CC5)c2N)C1 586956042 YYAUHLXOWRPDKV-UHFFFAOYSA-N 411.487 2.015 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3nc(Cl)ccc3[nH]2)n1 587185842 ONMACMFUHNXXQA-UHFFFAOYSA-N 403.567 2.164 0 1 HEAF CN1C(=O)COc2ccc([C@@]3(C)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cc21 963222560 KXMUCVDGLRPTTD-WZONZLPQSA-N 403.438 2.452 0 1 HEAF C[C@H]1CN(C(=O)CN2C(=O)S/C(=C\c3nc4ccccc4n3C)C2=O)C[C@H](C)O1 1772625695 HRDQXGDZMUMQMM-GKUYHTSYSA-N 414.487 2.245 0 1 HEAF OC[C@@H]1[C@H](O)C[C@@H](NC2Cc3ccccc3C2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356289512 WPUNJABMLINGBV-UEQSERJNSA-N 416.525 2.196 0 1 HEAF CC(=O)O[C@]1(C)[C@H](O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@@]1(CO[C@H](O)C1)O2 2356783944 MQPMGKLFGUHSOG-XQZRQBSVSA-N 410.507 2.111 0 1 HEAF NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCCC2)c2cccc(F)c2)c1N 4185346 UFCREAVUUXLMQE-UHFFFAOYSA-N 419.482 2.059 0 3 HEAF COC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1 169335100 AJYHHWYDOWTOKZ-HZPDHXFCSA-N 412.328 2.493 0 3 HEAF CN(CC(=O)N[C@@H]1CCCCNC1=O)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085676 CUARIORYIPZZPV-GOSISDBHSA-N 420.469 2.352 0 1 HEAF COc1cc2nc(NC[C@@H]3CCCO3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82131081 WALRNQCUYZGXHA-ZFWWWQNUSA-N 415.494 2.319 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 84668936 AMCOFTJCYBIYNK-NOHOQJTBSA-N 422.518 2.361 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC)[C@@H](C(=O)NCc2ccccc2)[C@@H]1CO 100105007 HPQODMBDERSWFI-VOLRUDJOSA-N 407.514 2.181 0 1 HEAF Cc1nc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)nc(C)c1C 116825164 HXGLBRDCFKNXJH-PXNSSMCTSA-N 403.490 2.333 0 1 HEAF CC(=O)SCCOCCOC(=O)[C@@H]1C(C)=NC(=S)N[C@H]1c1cccc(O)c1 169720071 MUQIAKQXRLYQGG-CVEARBPZSA-N 410.517 2.238 0 1 HEAF O=C(O)COc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1 299837229 JRANKDFHLDTFGH-UHFFFAOYSA-N 401.238 2.218 0 1 HEAF COc1cc(C)ccc1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587565151 YUFJKCQYBGIDFA-UHFFFAOYSA-N 417.487 2.480 0 1 HEAF CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1C(=O)OC(C)(C)C 1772627763 HZINPENBYYCNPV-GFCCVEGCSA-N 401.467 2.133 0 1 HEAF COc1ccc(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)cc1OC 5036165 IMYMPEGIKYSLGJ-UHFFFAOYSA-N 401.488 2.451 0 1 HEAF COc1cc(/C=C/C(=O)OC[C@@H](O)[C@H](OC)c2ccc(O)c(OC)c2)ccc1O 15113048 IYGJNXKQEYRFJG-RLPYETMNSA-N 404.415 2.420 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)Nc2ccccc2)O[C@H]1CO 95904651 SIFFKIXAGPELPO-ZACQAIPSSA-N 400.435 2.126 0 1 HEAF Cc1ccccc1NC(=O)C1CCC(C/N=c2/c(N3CCOCC3)c(O)c2=O)CC1 103902871 RTKBYGJGCUSIJJ-CLCOLTQESA-N 411.502 2.119 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc(Cn3ccnc3)cc2)nn1 114078259 HHSFVRDDLHLDJJ-UHFFFAOYSA-N 416.489 2.095 0 1 HEAF COc1ccc([C@H]2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC 116829517 QAEYMQNCXINIFS-GOSISDBHSA-N 407.474 2.010 0 1 HEAF COCC/C=C/[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169325413 NIHCMBJMGLSFLH-AKRSPDLCSA-N 415.486 2.492 0 1 HEAF CCC[C@@H](O)[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169326749 BJDOEQCQNLBDBQ-DWZIXPGHSA-N 403.475 2.060 0 1 HEAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 169360484 JTPQCIDNMXVPHL-IRSNHEQCSA-N 402.491 2.404 0 1 HEAF CC1(O)CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(F)c2)C1 200255545 PQNQTPJEVINCLH-UHFFFAOYSA-N 415.446 2.382 0 1 HEAF COc1cccc(N2CCN(C[C@@H](O)COc3cc(=O)oc4ccccc34)CC2)c1 299839564 YTZJHDWIXNYJLD-GOSISDBHSA-N 410.470 2.364 0 1 HEAF CCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 299859023 HEYUWJNSHYWROP-CMDGGOBGSA-N 402.451 2.149 0 1 HEAF O=[n+]1[nH]c2c(I)cnn2c2cc(OCc3ccncc3)ccc21 377830188 NVZKVYHLZCYEMT-UHFFFAOYSA-N 420.190 2.309 0 1 HEAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](O)C(C)(C)CO)[nH]c3c2)cc1 586900186 AZGUXBHMDGNFKR-KRWDZBQOSA-N 405.476 2.424 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccnn2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587762342 XOMCUZJAQPNDQK-XTZNXHDOSA-N 424.270 2.232 0 1 HEAF COC(=O)CCn1cc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cn1 962668167 OMOAVQCNCYSJDH-UGKGYDQZSA-N 408.458 2.182 0 1 HEAF COC(=O)C[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962891204 CPLYMJSZSIWTQO-MRUHUIDDSA-N 422.453 2.192 0 1 HEAF CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(N4CCOCC4)c3cn2)[C@@H](c2ccccc2)C1 1772598786 CPTWMDDZLHJIBM-IEBWSBKVSA-N 421.505 2.014 0 1 HEAF Cn1c(CN[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@H](O)[C@@H]2O)nc2ccccc21 2356286614 HWWYVRSNQLTWEJ-SRRFXAJZSA-N 406.408 2.355 0 1 HEAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(F)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356544438 PLUACQSWOXOCAK-CIAFKFPVSA-N 408.477 2.368 0 1 HEAF C[C@@H]1C[C@@H](C)CN(C(=O)CCCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C1 5013143 RWOLTOFELRDWED-HUUCEWRRSA-N 407.536 2.134 0 1 HEAF C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1 13889835 LGYHKAUJYVYBIG-SECBINFHSA-N 402.451 2.099 0 1 HEAF COc1cc(N2C(=O)[C@@H](OC(C)=O)[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 26173247 TUYHRPMHGFSDTN-ICSRJNTNSA-N 415.398 2.461 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 27435778 QKTYVMYSLMOANV-HLGYXVFNSA-N 416.514 2.374 0 1 HEAF Cc1nc2c(cnn2-c2cccc(S(N)(=O)=O)c2)c(=O)n1-c1ccc(Cl)cc1 28951893 RHDZEQUJMAHFRP-UHFFFAOYSA-N 415.862 2.181 0 1 HEAF CC(=O)N1CCCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168778 NVKBRYWNNKQOEQ-UHFFFAOYSA-N 418.501 2.351 0 1 HEAF CCCNC(=O)N1CCC(c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)CC1 96934851 CMIAXZBAYHGSDT-UHFFFAOYSA-N 405.524 2.127 0 1 HEAF CN(CCCCCNC(=N)N)C(=O)c1cc(Br)c(Br)[nH]1 238772528 RYYYEJHRMIBNEF-UHFFFAOYSA-N 409.126 2.265 0 1 HEAF O=C(c1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1)N1CCN(CCO)CC1 587109083 RTTFLUWAEDESEQ-UHFFFAOYSA-N 419.407 2.394 0 1 HEAF COc1cc2c3c(c1)OC1(CCN(S(=O)(=O)c4c(C)n[nH]c4C)CC1)[C@@H](C2)C3=O 587449646 QLFLDJDOIHNKPR-HNNXBMFYSA-N 417.487 2.006 0 1 HEAF CN(C)S(=O)(=O)n1ccnc1[C@@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1 962718209 XSIPCDVHGBIDDZ-DYVFJYSZSA-N 410.540 2.130 0 1 HEAF O=C(NCc1ccccc1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccccn2)nn1 2356298656 RLUAFRWYEWQXAV-SLFFLAALSA-N 402.502 2.367 0 1 HEAF COc1ccc([C@H]2[C@@H](C(=O)N3CCC(C(N)=O)CC3)c3ccccc3C(=O)N2C)cc1 3657855 DAGPQXLWORTYAN-SFTDATJTSA-N 421.497 2.330 0 1 HEAF CC(=O)Nc1ccc(OC[C@@H](O)CN[C@@H](C)[C@@H](O)c2ccc(O)cc2)c(C(C)=O)c1 28461680 ZVNRWFZHNUAFPR-MCVWCKRISA-N 416.474 2.005 0 1 HEAF CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1 39127174 OVSAMUIBGQSLDC-INIZCTEOSA-N 400.774 2.036 0 1 HEAF in-vivo C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)c3cnccn3)C23CN(C(=O)CC)C3)cc1 95794340 ZGFDLKBTWVUNFX-VUWNQBRQSA-N 406.486 2.101 0 1 HEAF COc1ccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)cc1 95921323 MAZWTJAWJKKDKQ-UHFFFAOYSA-N 404.473 2.356 0 1 HEAF in-vitro O=Cc1c(O)ccc2cc(-c3cccc(C(=O)NCCN4CCOCC4)n3)ccc12 116439205 SFKMLARWZZEPAM-UHFFFAOYSA-N 405.454 2.482 0 1 HEAF Cc1c(/C=C/CC(=O)NCCCN2CCN(C)CC2)c(O)c2c(O)cccc2c1O 169716717 KBGBLRJERWGGEQ-GQCTYLIASA-N 413.518 2.422 0 1 HEAF COc1ccc2ncc(F)c(CCN3C[C@H](O)[C@H](CNCc4ccccc4)C3)c2n1 299810641 QRMBTHLMQDDKOS-UTKZUKDTSA-N 410.493 2.403 0 1 HEAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(N)nc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238333 CENIXUZOPKFYEI-NWJBQHJCSA-N 404.471 2.196 0 1 HEAF CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962919739 LCIFYVBKMWOELV-AVRDEDQJSA-N 415.417 2.465 0 1 HEAF Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3F)CC2)c1C 1857592745 FZZDTWJPBNLKFL-UHFFFAOYSA-N 422.482 2.379 0 1 HEAF CN(C)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@@H]32)cc1 2356827447 HQRVQHKBBGBXTJ-UAFMIMERSA-N 417.506 2.076 0 1 HEAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4533658 XMCMXCREUODMES-WDSOQIARSA-N 400.475 2.009 0 1 HEAF O=C(/C=C/c1ccccc1)O[C@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)O 6222579 ZQCDXMKDYYKOHD-RSEWVQGVSA-N 410.378 2.406 0 1 HEAF O=C(OCc1ccc2c(c1)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1 13864307 JLXVYABMIOJJCA-UHFFFAOYSA-N 409.442 2.480 0 1 HEAF CCCN(CC)C(=O)[C@@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 45256145 XPHKWIAETGQLDW-OAHLLOKOSA-N 408.510 2.243 0 1 HEAF N=C(N)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(=N)N)cc3)n2)cc1 72104840 BDRNBGVWPGRNJL-UHFFFAOYSA-N 401.430 2.154 0 1 HEAF COC(=O)[C@@H]1C[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)N1 84670357 ISOMYZNKJJLPGH-IKGGRYGDSA-N 401.850 2.040 0 1 HEAF O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCC[C@@H]1CS(=O)(=O)C3 113154872 JLKIGBFIALTBPL-LLVKDONJSA-N 406.435 2.071 0 1 HEAF O=C(NS(=O)(=O)N1CC(F)C1)c1cc(Cl)c(O[C@@H]2C[C@@H]3C[C@@H]3C2)cc1F 261103145 GUUYUYIJOFLFNH-JZYVYDRUSA-N 406.838 2.285 0 1 HEAF Cc1cnc(Cl)c2[nH]c(-c3nc(O)nc(O)c3I)nc12 587182736 RNGHMFPGBUUDOH-UHFFFAOYSA-N 403.567 2.393 0 1 HEAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1 587259432 GWUNJYGZCZMAMI-LBPRGKRZSA-N 403.236 2.365 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(=O)(=O)NCCC(=O)O)cc1)O2 587409618 NBILNXXODBZCAM-QGZVFWFLSA-N 404.444 2.037 0 1 HEAF NS(=O)(=O)c1ccc(-n2c(S)nc3c(Br)cccc3c2=O)cc1 653795242 JRTQRCLIQIVFHR-UHFFFAOYSA-N 412.290 2.084 0 1 HEAF C[C@]1(c2ccccc2NC(=O)CCC(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962895785 IPKRCFHSSWVWJB-UWJYYQICSA-N 400.406 2.491 0 1 HEAF COc1ccc(N2C(=S)NC(=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1O 1857753318 WUPRZJIUEPZMDO-INIZCTEOSA-N 404.444 2.389 0 1 HEAF COc1ccc2nc(C[C@@H]3CN(C(=O)C4CCOCC4)CC[C@H]3CC(=O)O)[nH]c2c1 2356305805 ILNNBLNAKWMRRQ-JKSUJKDBSA-N 415.490 2.480 0 1 HEAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC)[C@]12C 2356506272 HISOTZBJBWJNJY-VZVVXEKASA-N 409.523 2.234 0 1 HEAF CC(C)CNC(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1 3439968 IXZLBERJHJGNJW-UHFFFAOYSA-N 416.551 2.429 0 3 HEAF CCCCCCN1CCS(=O)(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)OC)C1 96020377 INEZUAYECNLHBB-SFHVURJKSA-N 400.516 2.395 0 3 HEAF O=C1C[C@]2(N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 13601460 IEJJKDDDJOGFPG-GOSISDBHSA-N 403.207 2.486 0 1 HEAF C[C@](O)(CO)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 28129862 ZERIQEVROJRITN-HXUWFJFHSA-N 407.898 2.066 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c2ccccc2)[C@@]2(C)CC[C@@H]1C2 29403961 JTPQCIDNMXVPHL-AESJZDFBSA-N 402.491 2.404 0 1 HEAF COc1c(N2CC3(CC3)[C@](C)(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 34603729 GBLYBAYNQGZGCK-KBARZSOFSA-N 419.428 2.448 0 1 HEAF investigational N[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1 40411723 ZIMSQSWLTQZZMV-FPOVZHCZSA-N 413.543 2.456 0 1 HEAF O=c1c(O)c(-c2nnc(Cc3ccc(F)cc3)o2)nc2ccc(N3CCOCC3)cn12 64539820 CRYVYILOMSLHLQ-UHFFFAOYSA-N 423.404 2.017 0 1 HEAF O=C1N[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](COC(=O)c2ccccc2F)O1 72107309 LGWWLUYBKBHXDE-WOJBJXKFSA-N 413.449 2.282 0 1 HEAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)c1 95797488 RRLZFIWWQYDBIR-XJUOHMSHSA-N 406.482 2.270 0 1 HEAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1 95893925 BINNUIVSAGEQAF-LZLYRXPVSA-N 405.376 2.350 0 1 HEAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1 95901532 KXSIODNMTPRENB-HUOQQOJOSA-N 404.463 2.308 0 1 HEAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(F)ccc32)CC1 101500622 RZTIQOGKJXDJNZ-RHNCMZPLSA-N 411.543 2.191 0 1 HEAF CN(CCO)c1nc(O)c(-c2nc3ccccc3s2)c(N[C@@H]2CCCNC2)n1 1772643206 HLDBWEZRLCDZGH-GFCCVEGCSA-N 400.508 2.051 0 1 HEAF CN1C[C@H](N=c2[nH]c3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OC(F)(F)F)cc2)C1 1857541142 GKIIOLVMXQWUTJ-UONOGXRCSA-N 421.423 2.482 0 1 HEAF CCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I 1857756198 QXSNCWIVCWUMKC-UHFFFAOYSA-N 421.231 2.355 0 1 HEAF CC[C@H](O)[C@@H]1CCC[C@@H]2[C@@H]3C(=CCCN12)OC(=C1OC(=O)C(CO)=C1OC)[C@H]3C 2356597731 SKRHLHLYXMJBNB-LJDUOBFASA-N 405.491 2.212 0 1 HEAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@H]2[C@H]1C 2356845784 OHJOCNXTNGANTE-YJTCDEHSSA-N 407.599 2.163 0 1 HEAF O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCN1C(=O)CSC1=O 3385523 HXUNHRWCKPHCIH-UHFFFAOYSA-N 417.516 2.048 0 3 HEAF CCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1 13478849 CCZALZHLLVWVTR-XXBNENTESA-N 420.469 2.298 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2ccccc2OC(F)(F)F)C1 61904055 TYEXSTGIIXIGSK-MRXNPFEDSA-N 422.425 2.293 0 3 HEAF CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)N[C@]21CCCN(Cc2ccc(F)cc2)C1=O 61921260 MQVKRJAYYDNPCT-DBYOASNMSA-N 421.472 2.262 0 3 HEAF O=c1[nH]c2ccccc2n1C1CCN(CCNS(=O)(=O)c2ccc(F)cc2)CC1 199473340 PRMFMWKBNKDGKZ-UHFFFAOYSA-N 418.494 2.084 0 3 HEAF CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)CC1 600554 AWCAUUQZTXYMPB-UHFFFAOYSA-N 400.385 2.114 0 1 HEAF investigational COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 16970298 YJGVMLPVUAXIQN-WNISUXOKSA-N 414.410 2.409 0 1 HEAF biogenic,in-vitro CCOC(=O)[C@@H]1ON2O[C@@H](O[C@H]3CCCC[C@@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32 31900167 RWVCVKODZYXWHH-UVIHBWEYSA-N 417.458 2.480 0 1 HEAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1 95676628 TXCGFGBWYOSXMX-NJYVYQBISA-N 414.477 2.213 0 1 HEAF COc1cccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)CC4CC4)[C@H](CO)O3)nn2)c1 95906591 IODMXJXWPYYVEB-DSKINZAPSA-N 414.506 2.169 0 1 HEAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(F)cnc(Br)c2[nH]1 586958584 JSFIBSUXQYFYON-CQSZACIVSA-N 415.244 2.328 0 1 HEAF O=C1CC2(CCN(C[C@@H]3COc4ccccc4O3)CC2)C(=O)N1N1CCCCCC1 3593372 BUVUMWRUGYSEDF-GOSISDBHSA-N 413.518 2.459 0 1 HEAF COc1cc2nc(N3CCN(C(=O)[C@H]4C[C@@H]5C=C[C@H]4C5)CC3)nc(N)c2cc1OC 25963918 BMYIHODBDZAJOJ-ILXRZTDVSA-N 409.490 2.090 0 1 HEAF COc1cc(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2O)cc(OC)c1OC 28468697 RGVZPXBMAGNCEB-HKUYNNGSSA-N 418.446 2.148 0 1 HEAF O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1 40878651 AQJCLQHNMBRSSX-NRFANRHFSA-N 406.486 2.230 0 1 HEAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2N2CCOCC2)C1 95553457 GGTVCXZYJSLSKH-UHFFFAOYSA-N 415.803 2.443 0 1 HEAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1 95905211 DABGORZNCIWEMN-RCCFBDPRSA-N 416.478 2.142 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)nc(C)c1C 116823362 KDHLPRRQACKDAW-CALCHBBNSA-N 421.480 2.330 0 1 HEAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC(F)(F)C[C@H]1CO 146356841 SGWOEOKFLVHZKM-LBPRGKRZSA-N 403.376 2.168 0 1 HEAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(Br)c2)nc1O 299816510 DLNIXRMKBIAOKY-UHFFFAOYSA-N 415.291 2.329 0 1 HEAF CN(C)C(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1 587134299 LTIMQXQXECRFDR-UHFFFAOYSA-N 412.393 2.161 0 1 HEAF CCc1ccccc1NC(=O)c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 587241223 RFGPDYPUTFHOPH-UHFFFAOYSA-N 414.487 2.399 0 1 HEAF COCn1cc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)nn1 963143032 QRFCSBJZKQSECM-OAQYLSRUSA-N 423.473 2.269 0 1 HEAF CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1 1857650384 JXWXJNZQTISLCD-UHFFFAOYSA-N 406.851 2.412 0 1 HEAF CCC(=O)CC[C@@]12CO[C@@]34[C@@H]5CC[C@@H]3[C@@H](C(=O)OC)C[C@@]14CN(C)C[C@H]2CC5=O 2356396112 AXYGYSDSJLZUPL-USAIRGIKSA-N 403.519 2.241 0 1 HEAF CC=C1CN2[C@H]3C[C@H]1[C@]1(C(=O)OC)[C@H]2C[C@@]2(c4ccccc4N(C)[C@H]32)[C@H]1OC(C)=O 2356399368 UBTOXVLVFCOIGT-KAEQDTNWSA-N 408.498 2.270 0 1 HEAF COc1cc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@@H]3COC(=O)[C@@H]32)OCO4)ccc1O 2356735372 QWXUYXBTNJKCBY-NEDOFYQNSA-N 400.383 2.106 0 1 HEAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)ccc21 6730515 CFKNYLXTHQVILR-UHFFFAOYSA-N 400.500 2.118 0 3 HEAF COCCCN[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 2487594 BWJCRIYFOLKMSR-ROUUACIJSA-N 403.523 2.313 0 1 HEAF Cc1nnc(N2CCC(C(=O)NCCN(C)C)CC2)c2nn(-c3ccccc3)c(C)c12 20564049 CAMKZSYDGCWVHR-UHFFFAOYSA-N 421.549 2.327 0 1 HEAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COCc3ccc(Cl)cc3)O2)cc1C(F)(F)F 28771756 GQNUSHUFBZAYJO-BFHYXJOUSA-N 420.771 2.074 0 1 HEAF C[C@H](C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1cccc(C(=O)c2ccccc2)c1 40425409 CTGRQQITDNERQV-GUYCJALGSA-N 418.358 2.350 0 1 HEAF C[C@@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C[C@@H](O)[C@H]1O 59730193 NORMTIXLPBZOKX-ZRWSCGCFSA-N 400.383 2.149 0 1 HEAF CCc1c(C(=O)c2ccccc2)n(COCCc2ccc(F)cc2)c(=O)n(O)c1=O 71296896 NYHMPQYOHSPODN-UHFFFAOYSA-N 412.417 2.397 0 1 HEAF COc1ccc2nc(-c3ccc(OC[C@@H](O)CN[C@H](C)CF)cc3)n(C)c(=O)c2c1 72141218 YZOOQGDAWJWLBX-ZBFHGGJFSA-N 415.465 2.296 0 1 HEAF O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(F)cc1 95665309 IMKMQXCDOBAVEO-FHWLQOOXSA-N 416.453 2.071 0 1 HEAF O=C(Cc1cncnc1)N1CCC([C@@H](O)C[C@@H]2c3ccccc3-c3cncn32)CC1 207696815 DUECNPBMYIFWGD-IRLDBZIGSA-N 403.486 2.475 0 1 HEAF Cn1ncc(NC(=O)c2csc(-c3ccn[nH]3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221396482 BENUXGDEPINECD-RULNRJAQSA-N 405.459 2.036 0 1 HEAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586934558 BMYJIDOYEWYVST-JTQLQIEISA-N 412.928 2.143 0 1 HEAF CC(C)OC(=O)C1(c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)CC(F)(F)C1 587131589 PAUWOCJRWFYCLR-UHFFFAOYSA-N 401.435 2.432 0 1 HEAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CO)(c2ccc3c(c2)OCCO3)N1 962971040 SGBVFKVNVIIKIA-ORAYPTAESA-N 411.788 2.224 0 1 HEAF CCOC(=O)C[C@H](C[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32)C(=O)OCC 963039561 YGVUFHBORSLUTG-HLFMIMNKSA-N 402.491 2.478 0 1 HEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO2 95891524 KAKILINRJJYICQ-QILLFSRXSA-N 404.463 2.369 0 3 HEAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN(C)CCN(Cc2ccccc2)C1 22928149 RJHRGFJWVPMVDG-MRXNPFEDSA-N 402.926 2.477 0 1 HEAF C[C@H]1CN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C2CCCC2)C[C@H](C)O1 25463409 SIVXBDUZBDVVAN-RYUDHWBXSA-N 421.505 2.111 0 1 HEAF CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2 29126499 JILKXZHKHQLZHW-YYIQMNAVSA-N 423.517 2.221 0 1 HEAF COC(=O)[C@@]1(C)CC[C@@H](O)[C@H]2C3=C(C)C(=O)O[C@H](c4ccoc4)[C@H]3[C@@H](OC(C)=O)[C@@H]21 39033602 YRQYUGVEKQXONZ-TUKHMOTCSA-N 418.442 2.322 0 1 HEAF CCc1nn(CCOC(C)C)c2c(Nc3ccccn3)nc(N3CCNCC3)nc12 49089040 NAESPHRIHJCLJZ-UHFFFAOYSA-N 410.526 2.362 0 1 HEAF COCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205014 MIXXJMOUJWOYFZ-SFHVURJKSA-N 424.476 2.444 0 1 HEAF CC[C@H]1Cn2c(c(NCc3ccc(OC)cc3)c(=O)n(Cc3ccncc3)c2=O)N1 82207479 UKGGPRZQGLBVMI-KRWDZBQOSA-N 407.474 2.278 0 1 HEAF Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)C[C@@H](C)CN31 118726855 ZTIMRGPSOAADPP-GLSBUQGYSA-N 400.410 2.035 0 1 HEAF O=C(O)COC1CN(C(=O)c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)C1 144711318 JUGNJSFNKFCXAG-LJQANCHMSA-N 407.344 2.391 0 1 HEAF COC1CCC2(CC1)Cc1ccc([C@H](O)C(F)(F)F)cc1[C@@]21N=C(N)N(C)C1=O 150127961 CHYZMHUZMOSBMP-KYGYIBASSA-N 411.424 2.396 0 1 HEAF COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@@]2(O)COC(C)=O)ccc1O 238786459 IDKRNQCXAQBQOS-KNXBSLHKSA-N 418.442 2.339 0 1 HEAF CCCCS(=O)(=O)N[C@H](c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(C)C 586933126 MXRXGEQYCOSNOT-HNNXBMFYSA-N 416.569 2.230 0 1 HEAF Cc1ccc([C@H](Nc2c(NC3=CC=CN(C)[C@H]3O)c(=O)c2=O)[C@H]2CCCS2)o1 1772645023 WOBYQWNRYZGWRU-SIFCLUCFSA-N 401.488 2.306 0 1 HEAF O[C@@H]1[C@H](NCc2ccc3c(c2)OCO3)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(-c2ccccc2)cn1 2356647890 XIWYDCKGLMENKU-JLMDMGSGSA-N 421.453 2.094 0 1 HEAF COc1cc2c(c(OC)c1OC)[C@H](c1ccc3c(c1)OCO3)[C@H](CO)[C@H](CO)C2 2356651347 KXJNKVPSHWGEKB-QMTMVMCOSA-N 402.443 2.346 0 1 HEAF O=C(NC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccccc2)c3=O)[C@@H]1CO 95662274 KJIZOFQBYBHGNT-SEIRJHJZSA-N 407.514 2.215 0 1 HEAF O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 101225924 VZPXOKQZVUDPKV-XSLAGTTESA-N 414.439 2.080 0 1 HEAF O=C1Cc2cc(OC[C@@H](O)CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1 117792554 RUXMKHKIUOUGFV-SFHVURJKSA-N 401.894 2.397 0 1 HEAF COC1(C)CN(c2nc(=O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)[nH]2)C1 220796812 AHPZFMBTWOVTFJ-MRXNPFEDSA-N 420.517 2.374 0 1 HEAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586957586 CEYGYLNUKFVBHH-CYBMUJFWSA-N 421.788 2.446 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1c[nH]c(C(=O)NC[C@H]3CCCO3)c1)NCC2 962929767 XHNKHGRXFQVHMI-WZONZLPQSA-N 410.518 2.035 0 1 HEAF C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 27561004 FLSLEGPOVLMJMN-YSGRDPCXSA-N 410.470 2.089 0 1 HEAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCOCCN(C)C)cs1 82069243 RDNDPHATVKBKMW-QGZVFWFLSA-N 419.547 2.168 0 1 HEAF CC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716778 CSKOEJMFXBICBP-AUSJPIAWSA-N 401.507 2.347 0 1 HEAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@@H]1CCC(=O)N(C)C1 222446776 NRLTZCOPEPALOW-CYBMUJFWSA-N 404.474 2.252 0 1 HEAF C[C@H]1COC(=O)CCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 254047945 TYXVIMBORKTALF-AZUAARDMSA-N 416.518 2.192 0 1 HEAF C[C@@H]1O[C@@H](CNO)C(=S)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C 256009596 WRTVMPQUJJYFOB-DCGLDWPTSA-N 423.516 2.347 0 1 HEAF in-vivo COc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(F)c1 587148432 HLKRMKVRHXVNCP-UHFFFAOYSA-N 405.451 2.322 0 1 HEAF CC(=O)c1ccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2c1 587181538 URSACBSYPCNUGK-UHFFFAOYSA-N 410.171 2.469 0 1 HEAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC(=O)C21CCNCC1 1772630961 VADFXKOPHTXVEM-UHFFFAOYSA-N 403.442 2.472 0 1 HEAF Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CCCCC2)c1=O 1857648354 PGXWRSXTTAGNRT-UHFFFAOYSA-N 405.520 2.111 0 1 HEAF O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1cn(CCCF)cc1C(=O)O 1911584430 RVNMIVBZYNIUSW-UHFFFAOYSA-N 403.370 2.268 0 1 HEAF CCCCCCC(=O)CCCCCCC=C[C@H](O)[C@H](O)[C@@H](O)[C@](C)(N)C(=O)O 2356535810 KEACSJIKRANUJC-HUUJSLGLSA-N 401.544 2.307 0 1 HEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCCCC3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356631553 GEXZMQQLTGCOPF-XUJOWKJQSA-N 406.498 2.040 0 1 HEAF CN(C)[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@@]21CCC(=O)NCCN1CCOCC1 2356861989 UVTFDAFXYRZZNG-CSGUBPAMSA-N 409.615 2.113 0 1 HEAF C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1 13478579 QRFJLVJCGNHDMW-VKPKYJGGSA-N 410.474 2.117 0 3 HEAF O=c1cc(N2CCOCC2)oc2cc(OCCS(=O)(=O)c3ccccc3)ccc12 13677045 KPVQRTRRDJIZDZ-UHFFFAOYSA-N 415.467 2.482 0 1 HEAF CC(=O)OC[C@]12C(=O)C[C@](C)(O)[C@](C)(CCc3ccoc3)[C@@H]1[C@@H](O)CC[C@@]21CO1 15041874 LCWNGSXRFMOZDK-TTYPEODASA-N 406.475 2.032 0 1 HEAF biogenic COc1ccccc1Cn1c(S)nc2cc(C(=O)N3CCN(C)CC3)ccc2c1=O 23212054 DBTNOTBPLOVCFG-UHFFFAOYSA-N 424.526 2.130 0 1 HEAF COc1cccc(NC(=O)N2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@@H]3C2)c1 25411974 MKUUEGJWQZFOFN-OALUTQOASA-N 414.506 2.209 0 1 HEAF biogenic CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H]23)c1 33934621 KMJYWJMOJZYLEH-GUDVDZBRSA-N 424.526 2.241 0 1 HEAF biogenic CC(=O)c1ccc(OC[C@@H](O)COc2ccc3c(=O)cc(C(=O)O)oc3c2)cc1O 39213234 KIYSCJAMUHJTLU-GFCCVEGCSA-N 414.366 2.218 0 1 HEAF COC(=O)[C@@H](C)N1C(=O)[C@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45300742 LJNRQACXQCOXLE-MNOVXSKESA-N 416.405 2.245 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)co1 82072807 HDSMZXNPJIRXIB-SJLPKXTDSA-N 410.474 2.040 0 1 HEAF CC(C)[C@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206910 FYQUJNHJXDLQSU-QGZVFWFLSA-N 423.448 2.295 0 1 HEAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95661715 MSANHVRCNCEZEY-KUHUBIRLSA-N 404.511 2.093 0 1 HEAF COCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3[C@@H]21 95877754 OUWYMNCAAHNSBM-JMUQELJHSA-N 423.513 2.378 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@](C)(O)C2)CC1 117618420 ORSXKIQZUVKVDC-GQIGUUNPSA-N 421.567 2.130 0 1 HEAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C[C@@H](C)O)n1 143121544 GRQHRYIFFRNJCF-CYBMUJFWSA-N 418.505 2.088 0 1 HEAF Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)nc(C)n1 195313812 IPRZXPRUTJAQOJ-QZCPTFHJSA-N 424.482 2.206 0 1 HEAF C[C@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)cc1 201150156 JRUXUDTVKCKVFG-LBPRGKRZSA-N 414.849 2.450 0 1 HEAF C[C@H](O)Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586893739 WGFLLOOZSCMJAP-NSHDSACASA-N 418.436 2.409 0 1 HEAF O=S(=O)(c1ncccc1-c1nc2nc(Br)c[nH]c-2n1)C(F)(F)F 587127382 RXIUBROHSIXOPW-UHFFFAOYSA-N 408.159 2.423 0 1 HEAF CCCn1cnc2c1c(=O)n(CCCc1c(C)[nH]c3c(C(=O)O)cccc13)c(=O)n2C 587637772 IIIOSDIIRTYHKH-UHFFFAOYSA-N 423.473 2.427 0 1 HEAF CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@@H]2[C@H]3CN(C[C@H](C)O)C[C@H]32)n1 653665777 VDFSZXGVPFLXPY-ZMYIOMMISA-N 405.449 2.311 0 1 HEAF CNC(=O)c1cc(C(=O)N[C@@H]2[C@H]3COC[C@H]32)cc2c1O[C@@H](CF)[C@@H]2c1ccccc1 1911575525 WZQLVEPIBAOOGF-PXTPFGJHSA-N 410.445 2.283 0 1 HEAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccn2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356468550 HVOVGQXLTOCJBX-KAOXLYBCSA-N 420.513 2.141 0 1 HEAF CC(=O)O[C@]1(C)[C@H](O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@]1(CO[C@H](O)C1)O2 2356783942 MQPMGKLFGUHSOG-HXISPGLZSA-N 410.507 2.111 0 1 HEAF CCCNC(=O)[C@H](C)NC(=O)CSc1nnc2c3ccccc3n(CC)c2n1 7096770 NTSNFXLSQZTLKA-LBPRGKRZSA-N 400.508 2.122 0 1 HEAF biogenic O=c1[nH]c2ccccc2cc1-c1cc2cc(S(=O)(=O)N[C@@H]3CCNC3)ccc2[nH]1 13588781 FUZZKPYNTCKKSN-OAHLLOKOSA-N 408.483 2.317 0 1 HEAF COc1cccc(NC(=O)c2ccnc(N3CCC(C(=O)N4CCOCC4)CC3)c2)c1 20320356 OHARADGRLIMHAL-UHFFFAOYSA-N 424.501 2.418 0 1 HEAF CCOCCn1nc(C)c2nc(N3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21 34642042 BQACRCDDFBIQAX-UHFFFAOYSA-N 410.526 2.370 0 1 HEAF CCCN1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)NCC)[C@@H]2CO 95866866 FBUKRCQRJDKTCA-PBASOCQRSA-N 413.493 2.164 0 1 HEAF COc1cc(Cc2nc3c(N)ncnc3n2C[C@@H](C)CCCO)cc(OC)c1OC 103280955 BTBKGDUXRGDEDU-ZDUSSCGKSA-N 415.494 2.434 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2C[C@@H](F)[C@H](F)C2)CC1 116508582 RCKHTJNDTULILG-OCVGTWLNSA-N 413.494 2.275 0 1 HEAF Cc1cccc(C(=O)N[C@]2(C(=O)O)Cc3ccc(C(N)=O)cc3C2)c1OC1CCC1 167789316 WZBBCVTWYBQFCM-HSZRJFAPSA-N 408.454 2.377 0 1 HEAF Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccncc1 169724672 QBKPXXLOAMTZTQ-UHFFFAOYSA-N 413.377 2.390 0 1 HEAF CNS(=O)(=O)c1cc(-c2nc3cc(I)ccc3[nH]2)n(C)c1 586947527 QULIYPPKUZNOAH-UHFFFAOYSA-N 416.244 2.081 0 1 HEAF C[C@@]1(c2cnc3nc[nH]n3c2=O)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962958130 MYVWCJDILLVTGQ-SFHVURJKSA-N 419.407 2.351 0 1 HEAF CN1C(=O)C[C@H]2CN[C@@](C(=O)O)(c3ccc4c(c3)CCCC(=O)N4)c3cccc1c32 963031833 OSCRZRVCNGEOHI-PSLXWICFSA-N 405.454 2.343 0 1 HEAF COC(=O)C1=C(C)NC(=O)N[C@H]1[C@@]1(c2ccc(C)cc2)NCCc2c(C)ccnc21 963071737 KVTDSVRXCCYQJH-OFNKIYASSA-N 406.486 2.216 0 1 HEAF C[C@]1(O)CCN(S(C)(=O)=O)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356289535 WYSVYAQBKUUBGY-BJLQDIEVSA-N 406.479 2.082 0 1 HEAF CC(C)NC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1 2356297961 GEZUKUQVCYYWRV-WOIUINJBSA-N 417.573 2.366 0 1 HEAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 2356462045 DHZAUUHFNLOXIY-LADHDJMFSA-N 418.530 2.328 0 1 HEAF OC[C@@H]1[C@H](O)C[C@@H](NCC2CCOCC2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356483163 YRACQBCXOWKWCI-NPDDRXJXSA-N 415.509 2.199 0 1 HEAF CS(=O)(=O)N(C(=O)NC(=O)OC[C@H]1COc2ccccc2O1)C1CCCCC1 3170985 QWDPCZRHZRDCCJ-CQSZACIVSA-N 412.464 2.267 0 3 HEAF O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)Nc4nccs4)CC3)ccc2N1 6577399 NAUVSMDQZJPHRZ-UHFFFAOYSA-N 420.516 2.067 0 3 HEAF O=C(NCCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 4919417 ABPLJSPYXGEDBF-INIZCTEOSA-N 407.923 2.495 0 1 HEAF CC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3ccccc3)cc2C[C@H]1C 4971576 PQXSUTFPIDYUSX-OAHLLOKOSA-N 400.500 2.464 0 1 HEAF O=C(O)c1ccc(S(=O)(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)O)cc1 13816057 RREOILZDYFUTRM-CQSZACIVSA-N 417.361 2.378 0 1 HEAF CN(C)C(=O)[C@H](CN1CCC2(CC1)OCCc1cc(F)sc12)Cn1cccn1 84687317 MEIGOJAKMZLGGM-MRXNPFEDSA-N 406.527 2.352 0 1 HEAF CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(c2cc(OC)c(OC)c(OC)c2)=NO1 84708118 AEYRBYDONRLFLO-SFHVURJKSA-N 413.430 2.204 0 1 HEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C 95716888 RKZAWSNVBKVBTN-QINHECLXSA-N 419.547 2.079 0 1 HEAF O=C([C@H]1[C@@H]2N[C@@H](Cn3c2ccc(/C=C/c2ccccc2)c3=O)[C@@H]1CO)N1CCCCC1 95880973 DJRQQFAMCDPTDF-UIEKKGKXSA-N 419.525 2.282 0 1 HEAF C[C@@H]1C[C@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 100665435 SNNCRIDWWYUSON-JPAHUHIISA-N 411.498 2.278 0 1 HEAF C#CCN(Cc1cccc(C#N)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 142520839 JTSKYRXGFIMVPQ-JOCHJYFZSA-N 407.424 2.451 0 1 HEAF Cc1ccc([C@@H](C)Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)nc1 205024934 XPYVDCVUGYZDFZ-YNUIFBACSA-N 418.461 2.360 0 1 HEAF CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=c3ccc(OC)cc3=C(CCNC(C)=O)C1=C2 211593158 SCQVGTPWFPDYTJ-UHFFFAOYSA-N 413.277 2.135 0 1 HEAF CCCc1c(O)ccc2c1O[C@@](c1ccc(O)c(C(=O)OC)c1)(C(O)O)CC2=O 587483260 WDVCDLRIZIOVBL-NRFANRHFSA-N 402.399 2.008 0 1 HEAF COC(=O)c1cc(Br)cnc1N1CC[C@H](NC2CCCCC2)[C@@H](O)C1 169340959 AJYHHWYDOWTOKZ-HOTGVXAUSA-N 412.328 2.493 0 3 HEAF COC(=O)c1ccccc1C(=O)N1CCOc2ccc(CN3CCOCC3)cc2C1 20600010 MSYXEEIVQJTRPF-UHFFFAOYSA-N 410.470 2.340 0 1 HEAF O=C1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C/C(=C/c2ccccc2)C(=O)O)N1 27421049 VWWOEWXRDNNLLV-RSMHHRRNSA-N 420.465 2.120 0 1 HEAF CN(C)C(=O)[C@@H](CN1CCC2(CC1)OCCc1cc(F)sc12)Cn1cccn1 84687318 MEIGOJAKMZLGGM-INIZCTEOSA-N 406.527 2.352 0 1 HEAF CCCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1 95676736 JUDGCNLDIJTAJU-MNEFBYGVSA-N 405.474 2.490 0 1 HEAF CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@@]2(C)C(=O)CCC(C)(C)[C@]12O 95909950 JOUUKNPYEIJGRR-YNSRAJOLSA-N 402.443 2.149 0 1 HEAF biogenic,in-vitro Nc1[nH]cnc2c([C@H]3N[C@H](CSc4cccc5ccccc45)[C@@H](O)[C@@H]3O)cnc1-2 169297158 QDDGPXPANIZTBX-SJFSSXKUSA-N 407.499 2.172 0 1 HEAF C=[S@](N)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CC1 169694609 FLFXMTZQPODUAH-ONSXPEOJSA-N 411.531 2.429 0 1 HEAF C[C@]1(c2nc(NC(=O)c3ncc(Cl)cc3N)ccc2F)N=C(N)OCC1(F)F 205893922 XSIPOULVCGGORY-OAHLLOKOSA-N 414.775 2.299 0 1 HEAF Cc1nn(C[C@@H](C)C(=O)NS(=O)(=O)c2ccccc2)c(C)c1Br 621476487 DTXCZDSVXYVXPI-SNVBAGLBSA-N 400.298 2.404 0 1 HEAF CNC(=C[C@@]1(c2cccnc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)NC 962693787 AZKMNXVTGNUOAI-LPHOPBHVSA-N 424.398 2.362 0 1 HEAF COC(=O)Nc1n[nH]c2cc(NC(=O)N[C@H]3c4ccccc4OCC[C@H]3O)ncc12 1772571866 AYCCCVMCSGFZAE-CJNGLKHVSA-N 412.406 2.142 0 1 HEAF CC=CC=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@@](C)(O)C=C[C@@H]1CC=CC(=O)O1 2356653952 MQLGXVOINDPKQT-DWRORGKVSA-N 414.391 2.083 0 1 HEAF O=C1N=c2ccccc2=C1NN1C(=O)/C(=C/c2ccccc2S)N=C1c1ccccc1 31905498 AFUUNJXZBNPMDG-RGEXLXHISA-N 424.485 2.078 0 1 HEAF C[C@@H](C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1cccc(C(=O)c2ccccc2)c1 40425411 CTGRQQITDNERQV-DYVFJYSZSA-N 418.358 2.350 0 1 HEAF Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N1CCOCC1 61466782 VIQQDTYMKZEWML-VIZOYTHASA-N 423.130 2.458 0 1 HEAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1 95796828 GMPJODBFNFLBBI-JGZUXRTRSA-N 412.511 2.080 0 1 HEAF COc1cncc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c12 586947148 XCNXXKYFOCVWLY-ZDUSSCGKSA-N 402.476 2.399 0 1 HEAF O=C(O)C1=C2CCCN2C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587592916 ZKGPIFSYCIYGKD-AVRDEDQJSA-N 407.378 2.457 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(CC(=O)O)C=C2[N+](=O)[O-])N1 587753982 XIELKDMCLSKWAR-JDNHERCYSA-N 412.215 2.350 0 1 HEAF Cn1cc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1C(N)=O 962924914 IGSCOKYAWRLTFB-WMZHIEFXSA-N 421.453 2.484 0 1 HEAF CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)CCC[C@@]31C 2356390029 OOFQNMAUPKTGCD-JYRZXVHKSA-N 422.518 2.338 0 1 HEAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=C[C@@H]4CCCC(C)(C)C4)[C@@H]3[C@H]2[C@H]1OC(C)=O 2356394698 GOSUIVNRFQNSRC-HCPIHNCDSA-N 408.447 2.452 0 1 HEAF COC(=O)C=Cc1ccc(O[C@@H](CO)[C@H](O)c2ccc(O)c(OC)c2)c(OC)c1 2356524283 XWOOQJJWTAZMFU-PZJWPPBQSA-N 404.415 2.069 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)c2ccccc2F)CC[C@@]1(C)O 2356715935 XPBHJDJPOYZGSP-QWFCFKBJSA-N 406.479 2.357 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O 14681003 SWVWDNGFQHDELB-ATKPUVBQSA-N 418.486 2.028 0 1 HEAF endogenous,in-man CO[C@@H]1[C@H](OCc2ccccc2)[C@H](OCC(=O)O)O[C@@H](COCC(C)C)[C@H]1OC 53314592 PIZWMFCAHHZLPW-DARKYYSBSA-N 412.479 2.101 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCNCC2)co1 82069106 VLKJGADHSGZIOI-FQEVSTJZSA-N 418.497 2.423 0 1 HEAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(F)cc1 95665302 IMKMQXCDOBAVEO-OTWHNJEPSA-N 416.453 2.071 0 1 HEAF CN1CCCN(C(=O)c2cccc(Nc3c(Nc4ccccc4)c(=O)c3=O)c2O)CC1 101103503 DGIMTYUCVVGWCK-UHFFFAOYSA-N 420.469 2.253 0 1 HEAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(F)cc1 205024714 ZKZDKVXNWCZCEZ-IIBSKXHVSA-N 422.424 2.191 0 1 HEAF NC(=O)c1nc(NCCO)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 214547899 FLFUTUZTKKPZOS-UHFFFAOYSA-N 420.351 2.248 0 1 HEAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(O)ncnc4[nH]3)cc2)cc1 586944495 KLWXSLVRUHZYRX-UHFFFAOYSA-N 423.454 2.407 0 1 HEAF COC(=O)C[C@H]1N(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962891201 CPLYMJSZSIWTQO-GCKMJXCFSA-N 422.453 2.192 0 1 HEAF COC(=O)[C@]1(CC(=O)c2ccc(OC)c(OC)c2)NCCc2nc3ccccn3c21 962986375 TUQMKKBSUOOUKW-JOCHJYFZSA-N 409.442 2.139 0 1 HEAF COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)CCc3cnn(C)c3)C2)CC1 61969811 HQEANRQDQBGQFY-HXUWFJFHSA-N 411.550 2.175 0 3 HEAF CC(=O)N[C@@H]1CCN(c2ccc3[nH]c(=O)c(CSCc4ccccc4)nc3n2)C1 2500216 NYLKSZXDFJVBIM-MRXNPFEDSA-N 409.515 2.466 0 1 HEAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C(=O)O 28006783 CJKGTVJZPJRLKP-JOCHJYFZSA-N 406.394 2.086 0 1 HEAF Cc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1 29043614 HJKNSXKVBUKJEV-UHFFFAOYSA-N 406.490 2.382 0 1 HEAF COCC(=O)Nc1ncncc1-c1noc([C@@H]2CCCN2Cc2ccccc2OC)n1 35425610 QSPIALCPEPDEHW-INIZCTEOSA-N 424.461 2.457 0 1 HEAF biogenic O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)C1CCNCC1 73196430 LRKIXOXNUBCXND-UHFFFAOYSA-N 409.581 2.459 0 1 HEAF CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(C)CC1 85562906 MUIQEOKJENXWJC-IDGGXFNDSA-N 404.503 2.445 0 1 HEAF CCO[C@@H](Cc1ccc(C(=O)OCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O 114959050 PLJIGWDWHBHANZ-SFHVURJKSA-N 422.455 2.414 0 1 HEAF Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cccnc2)c1C(=O)N1CCC1 169701850 RYHFHUWGQVVSTM-UHFFFAOYSA-N 418.461 2.324 0 1 HEAF O=C(N[C@H]1CC[C@H](O)C1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 169704200 VGEDWYCIYWKLHV-XYJFISCASA-N 410.453 2.248 0 1 HEAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(Br)c(O)c2[nH]1 586959651 SQZTWFOGQCZINU-OAHLLOKOSA-N 412.265 2.500 0 1 HEAF COC(=O)C[C@H](C(=O)OC)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593299 LETMHIAGEOEDOP-QKAVXHIFSA-N 400.383 2.465 0 1 HEAF O=C(O)CN1C=C[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2cc(F)cc(F)c21 962907982 KDMCEUQJNALONY-OXJNMPFZSA-N 404.344 2.365 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@H]1CN(C(=O)OC(C)(C)C)CCO1)NCC2 962929161 HAFQNNFHIINTCA-XMSQKQJNSA-N 403.523 2.385 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)c2cccc(Br)c2CCN1C 963282837 YORPIURQPQMYFP-IBGZPJMESA-N 420.307 2.355 0 1 HEAF OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O 1857540179 NYSJTIZDAYZWAX-HAXDFEGKSA-N 407.382 2.202 0 1 HEAF O=C(CCCCc1cnn[nH]1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1 1857553366 OVQYMLLMXWBUKV-UHFFFAOYSA-N 417.517 2.472 0 1 HEAF CNC(=O)c1ccc2[nH]nc(-c3cccc(C(=O)NCc4cnc(C)[nH]c4=N)c3)c2c1 1857581438 YCSZJKDSJYQPPK-UHFFFAOYSA-N 415.457 2.030 0 1 HEAF CC(=O)O[C@@H]1[C@H](C)CC[C@@]2(O)[C@@]13OC(=O)C[C@@]2(C)C[C@@]1(O)CC(C(C)C)=C(C)[C@]13O 2356529763 RCVIUKOHDRNMAB-IEOQYYGKSA-N 422.518 2.013 0 1 HEAF CC[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O[C@@H](C)C[C@H]2CC[C@@H](O2)[C@H](C)C(=O)O1 2356645172 HQBGZNNKSCTNKH-XSBCUWJXSA-N 400.512 2.356 0 1 HEAF CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)OC(C)(C)C)C(C)C 2356834268 KMRMSYHYOVGWCM-YJBOKZPZSA-N 414.543 2.487 0 1 HEAF O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)Nc1nc2ccccc2s1 2493601 ORAOYEUUYHOTMT-UHFFFAOYSA-N 407.455 2.151 0 1 HEAF O=C(Cc1ccccc1Br)N1CC(=O)N(CCc2ccccc2)C(=O)C1 2927885 HNSRHZXDQKKWNC-UHFFFAOYSA-N 415.287 2.432 0 1 HEAF CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1 28523087 CPDXLXNCBNKLMG-UWWQBHOKSA-N 417.506 2.243 0 1 HEAF CCOc1ccc(C(=O)c2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45254085 JDGRCNIETMIZNO-CRSSMBPESA-N 422.861 2.096 0 1 HEAF N[C@@H](CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1 72107143 DVYFMFJPWQAXHA-QFIPXVFZSA-N 424.520 2.120 0 1 HEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccccc1 95677203 HHODKCKBDGVCKH-ZCNNSNEGSA-N 401.507 2.009 0 1 HEAF CO[C@H]1CC[C@H](N2CC(=O)Nc3ncc(-c4ccc(-c5nnc[nH]5)nc4C)nc32)CC1 113221128 AHTXWEHJMLNLGH-OKILXGFUSA-N 420.477 2.348 0 1 HEAF COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1S(C)(=O)=O 115621984 VTEOQTNLNJHXCG-UHFFFAOYSA-N 402.476 2.228 0 1 HEAF Cn1c(OC2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2ccncn2)cc1=O 146537376 DWGKKLQYZFNOOV-UHFFFAOYSA-N 421.457 2.417 0 1 HEAF COc1ccc(N2C(=O)[C@@H]3CN(C)[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 195450876 SNEGIQLJKVTKGA-FNXXIHLHSA-N 411.845 2.247 0 1 HEAF CC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)s1 205021438 JBTYYLMJVMYAFT-MLPAPPSSSA-N 408.443 2.415 0 1 HEAF COC(=O)[C@H](CC(C)C)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1 207186600 PKRCOWMEAKKVEC-ZDUSSCGKSA-N 412.437 2.038 0 1 HEAF O=C(COc1ccccc1[C@@H]1CCCNC1)NC[C@H](O)CN1CCc2ccccc2C1 218915256 ZUCLJVYLBIJOHL-IRLDBZIGSA-N 423.557 2.068 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21 238756671 QDTGKVZVWCQIAC-YHLTXMQGSA-N 420.458 2.257 0 1 HEAF COc1ccccc1N1CCN(C[C@H](O)COc2cc(=O)oc3ccccc23)CC1 299832442 GNASTNRDLFNCJQ-KRWDZBQOSA-N 410.470 2.364 0 1 HEAF CC1=C(c2ccc3[nH]c(-c4cc(S(=O)(=O)NC(C)C)c[nH]4)nc3c2)NNC(=O)C1 586936620 SOUGXBZICONZIE-UHFFFAOYSA-N 414.491 2.000 0 1 HEAF COc1ccc(Cc2nc3cc(Cl)ncc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957337 YZFSPOAKRGBPKL-UHFFFAOYSA-N 422.894 2.232 0 1 HEAF Cn1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C(F)(F)F)c1 587115362 LCGJJKPUHUOOPX-UHFFFAOYSA-N 421.423 2.337 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C3=CCN(C)C(=O)C3)cc1[C@@]21NC(=N)N(C)C1=O 1772645192 DYDOSSPEYDQFFE-WQMGSUCASA-N 422.529 2.255 0 1 HEAF O[C@H]1[C@H](n2cc(Cl)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cc(-c2ccccc2)no1 2356296321 LJUXIKTWJVWPHQ-SPOLIRPYSA-N 402.838 2.007 0 1 HEAF C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@@H]1O 2356720634 FOIFARVSUNWJFP-MQHYHEFHSA-N 414.612 2.376 0 1 HEAF COc1ccc(CNCCc2c(C)n[nH]c2C)c(OC[C@@H](O)CN2CCCC2)c1 11813730 MMKXNTBEQIUSEX-IBGZPJMESA-N 402.539 2.203 0 1 HEAF CCOC(=O)C1CCN(C[C@H]2COc3ccc4[nH]c(C(=O)OC)cc4c3O2)CC1 12356310 LWBZBWXDCWJUBA-AWEZNQCLSA-N 402.447 2.369 0 1 HEAF COc1ccc2c(c1)C[C@@H](NC(=O)CN1CCN(c3ccccc3OC)CC1)CC2 27553335 MSAXPMJMQDTEHN-FQEVSTJZSA-N 409.530 2.500 0 1 HEAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCC3)[C@@H](CO)O2)nn1 95903572 KUYWOVKYSXLXIG-YRISNDGFSA-N 414.506 2.169 0 1 HEAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@H]1C 100022851 MPGORJYRMXJNDU-FQWVMZTNSA-N 420.443 2.132 0 1 HEAF CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 100075766 JILKXZHKHQLZHW-PULRJNIHSA-N 423.517 2.221 0 1 HEAF CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@H]21 100777641 XNBIJYRQZOUYPD-VURPSTOHSA-N 421.545 2.132 0 1 HEAF N#Cc1ccc(N2CCC(Nc3cc(Nc4cnccn4)ncc3C(N)=O)CC2)nc1 118689170 AHKJLHKIXKMIAD-UHFFFAOYSA-N 415.461 2.062 0 1 HEAF CN1CCN(CC(=O)Nc2cccc(-c3n[nH]c4ccc(-c5ncn[nH]5)cc34)c2)CC1 164775218 QHNHFDYJLFOKER-UHFFFAOYSA-N 416.489 2.201 0 1 HEAF COCCN1CCN(c2cc(-c3n[nH]c4ccc(OC(C)C)cc34)ncn2)CC1=O 221209609 HPALRRKEMAGBHP-UHFFFAOYSA-N 410.478 2.102 0 1 HEAF CN1CC[C@]23CC(=O)[C@@H](CC(=O)N4CCCCC4)C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 221669102 UUFQBZDSEQQTGN-ULOHNXOTSA-N 412.530 2.003 0 1 HEAF COc1ccc(/C=C(\C(N)=O)c2cc(/C=C\C(N)=O)cc(OC)c2OC)cc1OC 377848870 IRDVVTAUPYFBOE-LNXZXPRRSA-N 412.442 2.245 0 1 HEAF Cc1cc(Br)c2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc2c1 586936243 OPMKQHJUYLVAJY-UHFFFAOYSA-N 423.292 2.064 0 1 HEAF C[C@H](Cc1ccc(OCO)c(OCO)c1)[C@H](C)Cc1ccc(OCO)c(OCO)c1 2356647376 KRTLPTKBTJJIOM-HZPDHXFCSA-N 422.474 2.058 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(CO)C[C@H](C)[C@@H](O3)[C@@H](O)C[C@@H](C)C(=O)C[C@H]1OC2=O 2356714620 DDAHCKDQWUJWKG-DHDVRVMUSA-N 410.507 2.436 0 1 HEAF Cc1cc(C)c2cc(CN(CCN(C)C)C(=S)NCCCN(C)C)c(=O)[nH]c2c1 4133533 OJXOXZNRUFJINI-UHFFFAOYSA-N 417.623 2.335 0 1 HEAF CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3cccc(S(=O)(=O)N(C)C)c3)cc2C1 35943622 AHLBKGFPBFFUAD-LJQANCHMSA-N 422.572 2.399 0 1 HEAF CC(C)c1ccc(CCN(CC(=O)O)S(=O)(=O)c2cc(C(=N)N)ccc2O)cc1 40380071 RBLXIFLLKCPPHV-UHFFFAOYSA-N 419.503 2.118 0 1 HEAF N[C@H]1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1 40420199 ZIMSQSWLTQZZMV-PZJWPPBQSA-N 413.543 2.456 0 1 HEAF C[C@]12C[C@H](OC1=O)[C@@H](O)[C@H]1C(=O)O[C@@H](c3ccoc3)[C@H](OC(=O)c3ccccc3)[C@@H]12 196580817 ACQFNXPWIUICHP-LUCCEVRESA-N 412.394 2.032 0 1 HEAF Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)[nH]c3=O)c(=O)c2=O)C2(C)COC2)o1 207353928 AFJOTRXLUOFBJR-KRWDZBQOSA-N 403.822 2.459 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc3c(c2)OCO3)(C(O)O)N1 587834256 KODMMHWOTZTNNZ-LZVRBXCZSA-N 410.239 2.405 0 1 HEAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1O 587946956 OIVNEQMXZPVSQC-AWEZNQCLSA-N 401.350 2.051 0 1 HEAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(-c3ccccc3)cn2)[C@H]1O 2356296435 LYYPTQKUVHNJJN-MJCUULBUSA-N 412.490 2.208 0 1 HEAF COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN(C)C)on2)cc1 12481725 NRUZIXGVYLNGOD-ROUUACIJSA-N 400.523 2.220 0 1 HEAF biogenic CC(=O)N1CC[C@H](Oc2cccc(Nc3c(C(N)=O)cnc4c3c(C)nn4C)c2)C1 13588209 PRYFIBCTXXWTOW-INIZCTEOSA-N 408.462 2.119 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)OCC1=C[C@H]2CC(C)(C)[C@@H](O)[C@@H]2[C@@]2(C)C[C@@H](O)[C@@]12O 14681028 OEBGQVIRXPDBGY-SGUVSZDBSA-N 418.486 2.028 0 1 HEAF endogenous,in-man COC1=C(OC)[C@@]23CCc4c([N+](=O)[O-])cc(OC)c(O)c4[C@@]2(CCN3C)CC1=O 15267763 BLZSKSFEMSLAJO-UXHICEINSA-N 404.419 2.045 0 1 HEAF biogenic O=C(c1nc(CS(=O)(=O)c2ccccc2)no1)N1CCN(C2CCCCC2)CC1 15786753 OYEUQBCTQTVOTK-UHFFFAOYSA-N 418.519 2.134 0 1 HEAF NC(=O)c1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NCc1ccccc1 53281922 RHKYFPVRIFLNNX-UHFFFAOYSA-N 403.490 2.341 0 1 HEAF O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)Nc1ccc(F)cc1 95905781 IMKMQXCDOBAVEO-GBESFXJTSA-N 416.453 2.071 0 1 HEAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cc(C)n(C)n3)C(C)(C)C2=O)cn1 115731162 IUSXKDBUFAVJQW-UHFFFAOYSA-N 411.466 2.326 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)n1 116823972 OANNWSODDZUOAK-HOTGVXAUSA-N 407.453 2.022 0 1 HEAF CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@@H]1C(=O)O 169296117 HDACQVRGBOVJII-QDGKJQRMSA-N 416.518 2.383 0 1 HEAF Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4(C)CC4)c3n2)c1=O 169704299 DGVVSWFLMBWPNY-MRXNPFEDSA-N 410.453 2.191 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3C[C@@H](N)C[C@H](F)C3)n2)n1 211056020 LNMWCDOUCVMIEV-HOTGVXAUSA-N 404.453 2.456 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=C2C=C[C@@](C)(O)[C@@H]21 238751839 GWKUMJYXLPVAEX-KFNLESFMSA-N 404.459 2.241 0 1 HEAF CC(C)(C)OC(=O)N(Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)C[C@H]1CCCO1 587197873 WPLWQEIUCJRLNX-GFCCVEGCSA-N 410.496 2.126 0 1 HEAF C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cccc2c(=O)n1-c1cc[nH]n1 1772654206 DHXDHULDIFMZHS-ZETCQYMHSA-N 415.820 2.029 0 1 HEAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(Cl)nn3)CC2)N1 1857589229 IPDJBOFGMBSAOO-OAHLLOKOSA-N 416.791 2.329 0 1 HEAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)C3CC3)C=C2C)CC1 2356311264 ZXSSXJWOLXSVJG-PWRODBHTSA-N 403.567 2.448 0 1 HEAF CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2cccc(Cl)c2)N1C 2356732106 XZILMXAXOBURBI-SFHLNBCPSA-N 420.985 2.362 0 1 HEAF C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H](CO)CCCc1ccccc1 1552848 WOPSMEQZUKTBIR-GKCIPKSASA-N 420.456 2.003 0 1 HEAF COc1cc(O)c2c(c1)O[C@@H]1[C@@H](OC(C)=O)Oc3cc(OC)c(OC)cc3[C@H]1C2=O 13480298 ZJUMLMKXRQIPRS-YYWHXJBOSA-N 416.382 2.427 0 1 HEAF biogenic CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)c(CCO)c(=O)c3c2OC2CCCC2)O1 85594463 DFOVBIMALGLMSQ-SFHVURJKSA-N 404.459 2.216 0 1 HEAF biogenic,in-vitro O=C(Cc1cn(CCNCCO)nc1C(F)(F)F)NCc1ccc(F)cc1Cl 95565468 JULQOZJSSUSCBW-UHFFFAOYSA-N 422.810 2.135 0 1 HEAF NS(=O)(=O)Oc1ccc2c(c1)CN(C(=O)c1cccc(N3CCCCC3)c1)CC2 103301386 TZKSGQQUUYEFCS-UHFFFAOYSA-N 415.515 2.458 0 1 HEAF C[C@H]1C[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O 195348797 SNNCRIDWWYUSON-BBRDNDJNSA-N 411.498 2.278 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4nc(Cl)ccc4[nH]3)cc2)CC1 586956528 MZSQXJHANWQISG-UHFFFAOYSA-N 419.894 2.131 0 1 HEAF COc1ccc(Cc2nc3cc(Cl)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956991 OBRVWBNKABNHOW-UHFFFAOYSA-N 422.894 2.232 0 1 HEAF COc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1OC 587181771 CJXQAKFLGOQTLD-UHFFFAOYSA-N 414.159 2.053 0 1 HEAF COc1cnc([C@H]2CCN(C(=O)OC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)C2)nc1 1772630447 SMSNTQOTWOOLSN-YMGWBPSZSA-N 400.479 2.091 0 1 HEAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2cccc(Cl)c2)n1 2356289271 SFQWZMLGGXAQEC-NMLBUPMWSA-N 405.926 2.009 0 1 HEAF CN1C[C@@H](NC(=O)c2nc3ccccc3s2)CCC[C@H](C(=O)NC2CC2)CC1=O 2356301623 BZAWGSLUSHAIBJ-ZFWWWQNUSA-N 414.531 2.322 0 1 HEAF CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC 27095718 VZPAOLJPGFQEEK-QZTJIDSGSA-N 419.522 2.318 0 1 HEAF COC(=O)CCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 36330694 KYFHALUTNPVGLD-UHFFFAOYSA-N 405.539 2.446 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CC2)[C@@H](C(=O)N2CCCCC2)[C@@H]1CO 95879322 HRLZNFQOKHWZSB-WJSOHGRHSA-N 411.546 2.268 0 1 HEAF CCCN1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]21 95880362 BWARMZYJQROCDY-PZBISTMVSA-N 412.486 2.071 0 1 HEAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCCO)c3F)C2)cc1 169709855 BVLPJEYIIBTRSD-KBXCAEBGSA-N 403.454 2.447 0 1 HEAF C[C@@H]1N[C@@H](SCC(=O)Nc2cccc(C(=O)O)c2)NC(=O)[C@H]1Cc1ccccc1 214281803 CWZKCZFKHPDRNS-IBNJYYFUSA-N 413.499 2.307 0 1 HEAF COc1ccc(S(=O)(=O)Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 586919989 BTGXJPYOVKHMLF-UHFFFAOYSA-N 400.504 2.297 0 1 HEAF CCOC(=O)[C@H]1CN(C(=O)OCC)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438821 RJABFYVOORUGNU-PZPWOCDFSA-N 403.431 2.223 0 1 HEAF CNC(=O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1772652994 PLOQCPGEMKIJBX-ZDUSSCGKSA-N 415.833 2.215 0 1 HEAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](N(Cc2ccccn2)Cc2ccccn2)[C@@H]1O 2356286858 AMWPEDJIXGXTKY-ONTIZHBOSA-N 412.534 2.160 0 1 HEAF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](C[C@H](O)C4=C2[C@@H]1CC4)[C@@]31CC[C@](O)(C(C)C)OC1 2356472130 LXEHHFJDGSCIRP-IHYWAQJZSA-N 419.562 2.340 0 1 HEAF CCN(CC)CCNC(=O)c1ccc(NC(C)=O)c(I)c1 13814394 MLBNGOWBGQXIAS-UHFFFAOYSA-N 403.264 2.321 0 1 HEAF COCCOCCN(CCOC)[C@H](C)c1cc2cc(S(N)(=O)=O)sc2s1 13822176 NVVMIJKZKRMIRY-GFCCVEGCSA-N 422.594 2.283 0 1 HEAF c1ccc(CO[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2SCc2ccco2)cc1 25218916 KILPGKCZAISSAI-ZJPYXAASSA-N 400.460 2.483 0 1 HEAF biogenic O=C(NC1CCCCC1)NC1CCN(C[C@H](O)[C@H]2COc3ccccc3O2)CC1 27899414 CXHBEVLTXNWTSZ-GHTZIAJQSA-N 403.523 2.284 0 1 HEAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccn4)CC3)CN(C)[C@@H]1C2 28949855 ARCRUTVKCWPECU-KCZVDYSFSA-N 420.557 2.474 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCCN1[C@@H]2[C@H]3[C@H](C)/C(=C1/OC(=O)C(C)=C1OC)O4 40891524 WAULTDWQPCNZBI-YJXDLYNPSA-N 405.491 2.451 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)NC2CCCCCC2)[C@@H]2CCCCN2)sc1CO 84758153 JDLBCWPFERUHIE-DOTOQJQBSA-N 408.568 2.082 0 1 HEAF CN(C)c1ccc2c(CC(=O)NCCNC(=O)CCc3ccccc3)cc(=O)oc2c1 95592927 QPBBELPYOFPOBY-UHFFFAOYSA-N 421.497 2.267 0 1 HEAF O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCCCC1 95905018 LJOXEDBTIYJQLG-IPMKNSEASA-N 420.554 2.035 0 1 HEAF N=C(N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN23)cc1 111951953 GJYCQHGTXMVIBG-IYWMVGAKSA-N 406.461 2.430 0 1 HEAF COc1ncc(Nc2ncc(C(C)(C)C(=O)O)cc2-c2nc(C)nc(N)n2)cc1F 113238219 BPKLYAPVXXJVLM-UHFFFAOYSA-N 413.413 2.473 0 1 HEAF CNS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2C)c1 137452558 WNRZAINOLZAVFD-UHFFFAOYSA-N 414.462 2.429 0 1 HEAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3C[C@@H]3CCCN3)ccc2[nH]1 141265563 IMOCUQOMPMIGDE-RCDICMHDSA-N 421.457 2.142 0 1 HEAF Cc1ccc([C@@H](Nc2c(Nc3ccc(Cl)[nH]c3=O)c(=O)c2=O)C2(C)COC2)o1 207353969 AFJOTRXLUOFBJR-QGZVFWFLSA-N 403.822 2.459 0 1 HEAF C[C@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2cnc(N)cn2)c1F)C1CC1 1772631470 OCYIQPMQPBJKNQ-DYBLOJMWSA-N 405.861 2.387 0 1 HEAF CC(C)CN1C(=S)N(Cc2cn(C)c3ccccc23)[C@H]2[C@@H]1[C@@H]1C[C@H](O)[C@@H]2OC1=O 2356317928 BDZPTKMVKLFXQH-JBDAPHQKSA-N 413.543 2.280 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)c2ccccc2F)CC[C@]1(C)O 2356715934 XPBHJDJPOYZGSP-NSHGMRRFSA-N 406.479 2.357 0 1 HEAF COc1ccc(OC)c(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)c1 3620328 UNTXEUAPPPGYCS-UHFFFAOYSA-N 409.442 2.082 0 3 HEAF CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(Cl)cc1)CC2 12130653 BKOWZYNYORPECF-QGZVFWFLSA-N 411.959 2.236 0 1 HEAF COc1cc(Cc2nc3c(N)nc(F)nc3n2C[C@H]2CCCO2)cc(OC)c1OC 13839159 DCCFJBTUMBSRGR-GFCCVEGCSA-N 417.441 2.343 0 1 HEAF Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1 34121910 VXSDORXRHVEEIK-UHFFFAOYSA-N 422.533 2.361 0 1 HEAF CC(C)(Cc1ccc(C(=O)O)cc1)NC[C@H](O)c1ccc(O)c2c1OCC(=O)N2 45300402 COPPGCCJNUJUPY-INIZCTEOSA-N 400.431 2.066 0 1 HEAF C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C1CCCCC1 59201498 RDXGRGIEJNKOKO-VDGAXYAQSA-N 415.534 2.133 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)NC[C@@H]1C 95688211 GXYSNJVSCGSMHJ-KSMMKXTCSA-N 416.478 2.021 0 1 HEAF CCOC(=O)c1cc(C(=O)c2c(CO)oc3cc(Br)cnc23)nn1C 587275767 FQWNUKUXQCDCDG-UHFFFAOYSA-N 408.208 2.224 0 1 HEAF CC(C)NC(=O)NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O 2356319477 ITWQMAASQWYHKA-RLLQIKCJSA-N 403.479 2.412 0 1 HEAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](O)[C@@H]1C[C@H]3O 2356461130 WGGZRKVUOFMQHM-UHNJVRPNSA-N 424.578 2.420 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NCCO)[C@@H]2C)OCO4)cc(OC)c1O 1644288 PLYMCEKNTUNNOM-UXABEGIHSA-N 403.431 2.207 0 1 HEAF O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccs1 27564111 CYKYNQSFAYHHEZ-IAGOWNOFSA-N 421.563 2.399 0 1 HEAF O=C(NCc1ccccc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(Cl)c1 38215758 UPSOWFNLCOSXGA-IPMKNSEASA-N 402.878 2.042 0 1 HEAF COc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3[C@@H](OC(C)=O)OCC=C4CN5CC[C@]21[C@@H]5C[C@@H]43 197345709 COYAPIDJCSAGJF-BODWGHHWSA-N 424.497 2.238 0 1 HEAF O=C(/C=C/c1cccc(Cl)c1)NCC(=O)N(C1CC1)C1CCS(=O)(=O)CC1 205236348 MBDSHCNPEYTEHT-QPJJXVBHSA-N 410.923 2.038 0 1 HEAF C[C@H](N[C@H](C)COc1ccccc1)[C@H](O)c1ccc(O)c(CS(=O)(=O)N(C)C)c1 221647014 QYJIFPYUVFBTRF-XFQAVAEZSA-N 422.547 2.263 0 1 HEAF C[C@]1(c2cc(Br)cs2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963203076 KGMBJUBUDQAXEB-PRXAMGSTSA-N 421.320 2.255 0 1 HEAF COC(=O)[C@@H]1[C@H](C(=CC[C@H](O)C(C)(C)O)COC(C)=O)CC[C@@]2(C)[C@H]3CC[C@@]12CO3 2356478744 PVGXBCPJSPFGIO-VBXABHHASA-N 424.534 2.382 0 1 HEAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@@H](OCc3ccccc3)CO[C@@H]21)c1ccc(Cl)cc1 2356841363 NHQDEQASJWXVNP-FCGDIQPGSA-N 409.891 2.370 0 1 HEAF C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 4475075 NBMKJKDGKREAPL-YUHMRUKNSA-N 408.922 2.165 0 1 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccccc2)C1 20215935 PUANHMPDLPHXFD-KDOFPFPSSA-N 404.536 2.315 0 1 HEAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NC(=O)Cc4cccs4)CO[C@@H]23)n1 25435273 UALAMOUHCNPSAA-JFTQMJAMSA-N 402.520 2.141 0 1 HEAF biogenic O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95879104 HMANOWQYSAXOIT-KZKAQZJJSA-N 423.557 2.458 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95905401 UWUYFIXOXMAJDQ-BZSNNMDCSA-N 422.526 2.408 0 1 HEAF CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCN(C(C)=O)CC4)ccc1c23 169308099 OCAANUCNWHJWBD-UHFFFAOYSA-N 401.488 2.109 0 1 HEAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)C1CCCCC1 205039796 KSLUVTMCDSRYAP-GPILYODUSA-N 410.482 2.260 0 1 HEAF CCCOC(=O)[C@H]1C(C)=CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12 219261829 LXJKOGIAIJOPQZ-QWFCFKBJSA-N 418.515 2.253 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)/C(=C6\OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42 238732523 CKLSVRXBFWXLDE-DQFUUFFCSA-N 403.475 2.062 0 1 HEAF COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2CN1C 254120005 OGHSNMMKZUJAGI-XXHMAFKTSA-N 411.845 2.247 0 1 HEAF CCn1nc(C)c(C(=O)c2c(C(=O)OC)[nH]c3ccc(S(C)(=O)=O)cc23)c1C 587650869 VYXRGHPWSGYXKV-UHFFFAOYSA-N 403.460 2.422 0 1 HEAF O=C(NC[C@@H]1OC[C@H](N(Cc2ccccn2)Cc2ccccn2)[C@H]1O)c1ccccc1 2356640975 XDJRFDDHJAMHIX-RJGXRXQPSA-N 418.497 2.037 0 1 HEAF COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)CC(C)C)CN(C)C(=O)C2)cc1 2356715335 GTFONRNXLRRUQJ-RBUKOAKNSA-N 417.550 2.491 0 1 HEAF O=C(NC1CCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]12 2356855850 RTVIMWXTSBJYHP-ALYAQQCSSA-N 409.939 2.392 0 1 HEAF C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@@H](N)Cc1ccccc1)C(=O)O 13807095 DCCFKHXJJKUJCT-KFKAGJAMSA-N 418.430 2.233 0 1 HEAF NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1 14948094 NMAZGYDYIYLSLJ-UHFFFAOYSA-N 402.480 2.474 0 1 HEAF in-vivo Cc1nccn1N[C@H]1c2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)(C)[C@@H]1O 26018199 MXQCAHJUTSCUKK-RBUKOAKNSA-N 420.535 2.183 0 1 HEAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(NC(C)=O)ccc3nc2-1 26402686 FZHSVGBJZBHVBR-JOCHJYFZSA-N 405.410 2.038 0 1 HEAF O=C(CNC(=O)Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2=O)cc1 27211716 OLBPGRQBPDNABF-UHFFFAOYSA-N 402.838 2.463 0 1 HEAF C/C=C/C=C/C=C/[C@H](O)C[C@@H](OP(=O)(O)O)[C@](C)(O)/C=C/[C@@H]1CC=CC(=O)O1 33918354 MQLGXVOINDPKQT-DJYCUSCYSA-N 414.391 2.083 0 1 HEAF in-vitro O=C(N[C@H]1CCCNC1)c1ccnc2[nH]c(-c3cc(N4CCOCC4)cs3)nc12 143717431 UBIUPLRZPPJRQF-ZDUSSCGKSA-N 412.519 2.005 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@@H](OCC)[C@]2(C)[C@H]1C 238755294 TWSRLCCYGOXTJW-CDWQOIBJSA-N 408.491 2.402 0 1 HEAF Nc1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cn1 586951142 IUCUEVRQHBCGHQ-UHFFFAOYSA-N 408.281 2.410 0 1 HEAF COc1cc(Br)c([C@@H](N)c2nc3c(O)nc(S)nc3[nH]2)cc1OC 586976510 VMDDBCVGQIXAME-SECBINFHSA-N 412.269 2.175 0 1 HEAF CCOC(=O)[C@@]1([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)NCCc2ccc(O)cc21 963343422 VVAWWVOTKMZODX-HTAPYJJXSA-N 418.490 2.122 0 1 HEAF O=C1c2ccccc2S(=O)(=O)N1CCN1CCCN(Cc2cc(F)cc(F)c2)C1 1772593337 DIQUUZABTPPHEN-UHFFFAOYSA-N 421.469 2.275 0 1 HEAF Cc1nc(N)ccc1CNC(=O)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1 1772621170 WWJLNLGOEPGLIB-UHFFFAOYSA-N 401.474 2.392 0 1 HEAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2nn(C(F)F)cc12 1772654835 YNRJNHZGBBFDAL-GXFFZTMASA-N 417.424 2.141 0 1 HEAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2CC(C)(C)C 2356844477 NVLDSPMLNOJMPS-UZKOGDIHSA-N 412.578 2.275 0 1 HEAF Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)Nc2ccc3c(c2)CCC3)cc1 2659915 FSHGPQMMNRROGJ-ICSRJNTNSA-N 400.500 2.246 0 3 HEAF COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@@H]2CO)cc(OC)c1O 5410559 ZDVZKBOFCHOPLM-QWQRMKEZSA-N 420.458 2.037 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13151527 UJZZXCPUMDIVQI-MRRNPJEZSA-N 408.498 2.161 0 1 HEAF O=C(NC[C@H]1CCCO1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12 20104052 ICBWBJFJZDWPIC-QGZVFWFLSA-N 418.501 2.260 0 1 HEAF N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(O)cc1 28823765 JWVQBGHTIYQVCM-YJBOKZPZSA-N 424.432 2.205 0 1 HEAF COc1ccccc1/C(C)=C/CN(C)CCCC(P(=O)(O)O)P(=O)(O)O 28968400 SSHNFRSTRYPZSI-JLHYYAGUSA-N 407.340 2.492 0 1 HEAF NCCC[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2 53219126 NJXVRGIVVLVMKZ-VXKWHMMOSA-N 408.546 2.298 0 1 HEAF CC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N(C)C[C@H]1C 95661697 QZXPXCNCOGHQSX-KUHUBIRLSA-N 404.511 2.093 0 1 HEAF CCCN1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 95879654 ZEZLQZWHKNMMQP-XEYPJELSSA-N 400.450 2.201 0 1 HEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CC2)O1)NCc1ccc(Cl)cc1 95884836 MFSXOEWYKGTMPK-MHTWAQMVSA-N 422.953 2.366 0 1 HEAF Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)C2CC2)c1 95894779 MLZRXUBZBZJSSG-HKBOAZHASA-N 412.511 2.269 0 1 HEAF COc1ccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 169691419 IQGODOYFXZSWNI-GDIGMMSISA-N 413.426 2.427 0 1 HEAF CN1C[C@@]2(C(=O)O)C(=O)[C@](C(=O)O)(C1)[C@H](c1ccccc1)N(C)[C@H]2c1ccccc1 195070278 UZTWOABUVUBPJK-PTRHGPIFSA-N 408.454 2.071 0 1 HEAF C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCS(=O)(=O)CC(N)=N1 201827435 IAIARZZQINXLIH-SFHVURJKSA-N 408.430 2.003 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2ccco2)C1 299879701 LCOAMUQNUYIYMP-AQNXPRMDSA-N 414.502 2.399 0 1 HEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cncc(Br)c4[nH]3)c2N)C1 586954693 FKONQKROESKLKP-UHFFFAOYSA-N 422.308 2.287 0 1 HEAF COc1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)ccc1OCC(=O)NC(C)C 587218630 KFLVUKCFZOVTKS-UHFFFAOYSA-N 407.434 2.118 0 1 HEAF CCOC(=O)[C@H](NC(C)=O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587758590 YMFMPHMDUQUMGJ-LGAXPXOHSA-N 401.276 2.405 0 1 HEAF Cc1c(C(=O)N2CCC[C@@H](C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857607057 FHWRHVPLEMUUOM-GFCCVEGCSA-N 408.384 2.321 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2ccccn2)C[C@H]1O 2356468549 HVOVGQXLTOCJBX-CWBXHPNXSA-N 420.513 2.141 0 1 HEAF C[C@@]12C[C@@H](C[C@]3(O)C(=O)O[C@H](c4ccoc4)[C@H](OC(=O)c4ccccc4)[C@H]13)OC2=O 2356518323 NEBXLWPAONCPAQ-CSZJWVACSA-N 412.394 2.176 0 1 HEAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NC(=O)c4cnccn4)CO[C@@H]23)cc1 2356856656 SCMDWZINILQPMP-MKXGPGLRSA-N 412.446 2.113 0 1 HEAF O=C(NCCCN1CCCCC1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 4129044 RDVFSDAPXVNJDO-VWNVYAMZSA-N 415.559 2.022 0 1 HEAF CC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3ccccc3)cc2C[C@@H]1C 4971577 PQXSUTFPIDYUSX-HNNXBMFYSA-N 400.500 2.464 0 1 HEAF CC(=O)OCC1=C2[C@H](OC1=O)[C@@H]1O[C@@]1(C)CCC(=O)[C@@H](C)C[C@H]2OC(=O)C=C(C)C 15159112 GNAPINLASMJEDA-CEUYSWJRSA-N 420.458 2.196 0 1 HEAF biogenic O=C1c2ccccc2S(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 25982389 USADELFLOVXKHA-UHFFFAOYSA-N 419.938 2.211 0 1 HEAF CNCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349108 KTCILTCRKRTEHY-UHFFFAOYSA-N 412.519 2.043 0 1 HEAF COCCN1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 49089399 NFOVJGIKZNDICV-UHFFFAOYSA-N 420.554 2.486 0 1 HEAF O=C(c1ccncc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1 95894736 IBDAQUBWSFJDHC-PCCBWWKXSA-N 400.438 2.106 0 1 HEAF CCN(CCF)CCNC(=O)c1cnc2cc(I)ccc2n1 96905509 ZVWGBJNTYJAMHQ-UHFFFAOYSA-N 416.238 2.256 0 1 HEAF CC(C)(C)C(=O)N1C[C@@H]2[C@H](CCN2C(=O)C[C@@H](N)Cc2cc(F)c(F)cc2F)C1 169703974 FAWFCXIXFONRRV-UVBSCNOISA-N 411.468 2.469 0 1 HEAF CCOc1c(N)ncnc1N1CCN([C@@H](CN)c2ccc(C(F)(F)F)cc2)CC1 206939432 PUDRMQRZDFNBTI-HNNXBMFYSA-N 410.444 2.298 0 1 HEAF COc1cnc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1Cl 587064821 HPTGCHKICRKRPR-UHFFFAOYSA-N 408.867 2.308 0 1 HEAF Cn1c(CN[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@H]2O)nc2ccccc21 2356286611 HWWYVRSNQLTWEJ-GGCQVYRISA-N 406.408 2.355 0 1 HEAF CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833700 ODIICCQEAZXXEI-IRXDYDNUSA-N 406.479 2.355 0 1 HEAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cc(Cl)cc(Cl)c2)[nH]c1=O 34986209 OTKQLZOSZGDLKR-IMOXEJQSSA-N 405.285 2.048 0 1 HEAF O=S(=O)(CO)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40833606 KINMZXDLSABTCG-UHFFFAOYSA-N 410.253 2.222 0 1 HEAF Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4)CC3)nn3cccc23)n[nH]1 66111969 BADQVFCFXXWJOF-UHFFFAOYSA-N 402.462 2.467 0 1 HEAF CC(=O)OC(C)(C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3C)C1 82196118 DIYPPKICUIQHMY-UHFFFAOYSA-N 408.458 2.155 0 1 HEAF C[C@]12CC[C@]3(O)[C@]4(C)COC(=O)[C@]4(C)[C@@H](OC(=O)c4ccccc4)[C@]13CC(=O)O2 96929970 WMVVVAYHDYFDNY-JNPZDDRKSA-N 400.427 2.012 0 1 HEAF Cc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n(CC(C)C)c2c(c1=O)CCCC2 100461290 SCJIWGRVNPBFFJ-UHFFFAOYSA-N 422.485 2.491 0 1 HEAF C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@H]1C[C@H]3O 118913622 IMMADCCLTPCOKH-MZQYPDRRSA-N 424.578 2.420 0 1 HEAF endogenous,in-man Cc1cccnc1[C@H](C)Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205052114 OWJKAZDSLFBCOT-IYVNWDGISA-N 418.461 2.360 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)Cn3cccnc3=O)c2F)cn1 224558863 RUDKCSOHOAKHSX-AWEZNQCLSA-N 411.437 2.129 0 1 HEAF NC(=O)c1ncccc1Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1Br 299858462 RZEUIIIEBILDLO-MGCOHNPYSA-N 407.272 2.192 0 1 HEAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1 2356285984 FQUTZPXVJCSDQE-CADBVGFASA-N 406.596 2.065 0 1 HEAF CC=C1CN[C@H]2C[C@H]1[C@](COC(C)=O)(C(=O)OC)[C@@]13CCO[C@]21Nc1ccccc13 2356543674 QUJPMVSZRHRLJT-DUTLYACBSA-N 412.486 2.127 0 1 HEAF CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cnccn2)C1 4547367 FTERJJZNWZPXFR-AZUAARDMSA-N 412.490 2.072 0 1 HEAF O=C(O)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccccc1 26467685 WIQNHDTZROVWEI-VQTJNVASSA-N 415.534 2.337 0 1 HEAF COc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cn1 45201770 KNPCDSZXZHMZNO-UHFFFAOYSA-N 410.459 2.059 0 1 HEAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(C)CC3)ns2)n1 64746217 YPXKUGBQIUIMTA-UHFFFAOYSA-N 409.523 2.375 0 1 HEAF O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21 71341216 UVQZFDXGVAIODZ-QFIPXVFZSA-N 403.442 2.232 0 1 HEAF COCCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(F)cc2)n1 82140372 SVDCXHUKRLRJON-UHFFFAOYSA-N 415.469 2.035 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@@H](C)CO2 95692628 FSHWRMSUZBSSQF-DOXZYTNZSA-N 406.527 2.312 0 1 HEAF CCc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 116823700 PWWAMVUWZHUZNP-HOTGVXAUSA-N 421.480 2.276 0 1 HEAF CC(=O)CCCNC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168380138 KRUIPFLVJYRFLV-PLACYPQZSA-N 415.578 2.292 0 1 HEAF Nc1ncnc2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc12 587107623 DEEMJFPVCPBNAO-JTQLQIEISA-N 412.397 2.480 0 1 HEAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)cc2N1 587122329 BVKROAYJZWOMHF-JMCQJSRRSA-N 400.386 2.381 0 1 HEAF CC(=O)N1[C@H]2CC[C@H]1CC(c1cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)n1)C2 653671216 KBSURIHPJSRXTR-KHCOKFHASA-N 405.506 2.371 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2cc(OC)ccc2OC)NCCc2c1c(C(C)C)nn2C 962911058 OGSJOKMTWZGSTE-QFIPXVFZSA-N 415.490 2.348 0 1 HEAF N=c1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CC[C@](N)(CO)C3)nc2[nH]1 1857542463 DDGCOUGGFHSAHI-GOSISDBHSA-N 405.289 2.311 0 1 HEAF Cc1cc(=Nc2cc(N3CCN(C)CC3)nc(=Nc3ccc(Cl)c(F)c3)[nH]2)[nH][nH]1 1857749038 VUMVSNOKSXZEBS-UHFFFAOYSA-N 416.892 2.383 0 1 HEAF COc1ccc(-c2nc3c(nc2-c2ccc(OC)cc2)C(N)=NS(=O)(=O)N3)cc1 6484541 GMZFGCVLUBLQDQ-UHFFFAOYSA-N 411.443 2.203 0 1 HEAF COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](O)[C@@H]1OC 14685444 MDJQWFFIUHUJSB-CBRMJEDJSA-N 414.502 2.281 0 1 HEAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O 32016597 SAXJBFLQBSTCMU-VVHMCBODSA-N 410.902 2.221 0 1 HEAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCCCC2)cc1 43527058 IPSGFVHZMCZQOF-CEXWTWQISA-N 407.580 2.170 0 1 HEAF biogenic O=C1CNC(NC[C@@H]2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)=N1 49112097 YZCZIRLLUMPZNG-AWEZNQCLSA-N 401.463 2.154 0 1 HEAF COCCCNC(=O)Nc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 114345486 ODMRNHOIGXFNFQ-UHFFFAOYSA-N 408.462 2.499 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@H]2C1 116823770 PBCULYFYQCLGFO-IRXDYDNUSA-N 411.469 2.419 0 1 HEAF CNc1nc(Nc2ccc(C(=O)N3CC[C@@H](O)C3)cc2OC)ncc1Br 169705054 TUTJKDQEEPNEKG-LLVKDONJSA-N 422.283 2.240 0 1 HEAF COc1cc2nc(-c3ccc(OC)c(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC 299864529 RRSGTZKCGTZSHE-UHFFFAOYSA-N 424.457 2.258 0 1 HEAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4CSCC(=O)N4)[nH]c3c2)cc1 587042604 NIMANFSOMLOLMW-INIZCTEOSA-N 418.500 2.276 0 1 HEAF O=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12 653783786 SLELEIAPYGGKBT-FPOVZHCZSA-N 417.469 2.150 0 1 HEAF COc1ccc(S(=O)(=O)N2CCN3C(=O)N(Cc4ccccc4)C[C@@H]3C2)cc1 2356302241 PNYNYCBJYRRZSX-QGZVFWFLSA-N 401.488 2.006 0 1 HEAF COc1ccc2nc(C[C@@H]3CN(S(=O)(=O)C(C)C)CC[C@@H]3CC(=O)O)[nH]c2c1 2356600812 ZTVCKMVUOGFJIX-ZIAGYGMSSA-N 409.508 2.265 0 1 HEAF C[C@H](NC(=O)Cn1c(=O)c2cccn2c2cccnc21)c1ccc2c(c1)OCCO2 6797314 DJYZMKBTDIZHSY-AWEZNQCLSA-N 404.426 2.298 0 1 HEAF CCOC(=O)Nc1cc2c(nc(SCc3ccc4c(c3)OCO4)n2N)c(N)n1 27731881 VBZBSNAAAJMNDK-UHFFFAOYSA-N 402.436 2.317 0 1 HEAF C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2c(O)cccc2n1 38223240 NPBLAXPSNOYLCT-HNNXBMFYSA-N 403.438 2.496 0 1 HEAF Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)N2CCOCC2)n1 40431012 BCXYGLVEUYTBNC-UHFFFAOYSA-N 409.895 2.246 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCN2)sc1CCO 84671577 TWBVJPNEJXOFGT-ZBFHGGJFSA-N 422.938 2.188 0 1 HEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccccc1 95797158 YTXYBOFZEHEFQH-DBVUQKKJSA-N 413.449 2.338 0 1 HEAF CC[C@@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]21 169294215 TUZYXOIXSAXUGO-NRADTXHFSA-N 424.534 2.440 0 1 HEAF CC(C)Oc1cc(-c2cc(C(=O)NC3CCC(N)CC3)c3c(N)ncnn23)ccn1 169704068 YWCWONVZQXQWQT-UHFFFAOYSA-N 409.494 2.160 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586936983 BWUAWICFOBCOFY-LLVKDONJSA-N 411.491 2.167 0 1 HEAF CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587438724 QVDZCKAJQOQBLJ-CMJOXMDJSA-N 423.421 2.358 0 1 HEAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587764380 PEFJIYJBBFNROK-XTZNXHDOSA-N 424.270 2.232 0 1 HEAF Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C)c3C)CC1)OCC(=O)N2 15941787 FJAZWKVJPFFVAG-UHFFFAOYSA-N 415.515 2.454 0 3 HEAF COC(=O)c1ccc(OC)c(OC)c1C(=O)N1CCc2cc3c(cc2C1=O)OCO3 13360249 HFMTVMDMZDGVHG-UHFFFAOYSA-N 413.382 2.058 0 1 HEAF biogenic C[C@]1(c2ccccc2)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C1=O 29246650 QWQKPQZUFPYAOJ-HSZRJFAPSA-N 407.518 2.096 0 1 HEAF CCOc1c(N2CCC[C@H](N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 40640739 HYDKYKGEEAKPSQ-JTQLQIEISA-N 404.442 2.082 0 1 HEAF O=C(O)COCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@H]3COc4ccccc4O3)[C@@H]2C1 96904260 RKTGNKLOOXHQIY-AWOGKQDVSA-N 416.470 2.178 0 1 HEAF O=C(O)CNC(=O)c1c(O)c2ccc(F)cc2n(Cc2ccccc2Cl)c1=O 103264992 SDQUBUCRAGZTDH-UHFFFAOYSA-N 404.781 2.362 0 1 HEAF CCOC(=O)C1[C@H]2CN(C(=O)c3ccc(N4CC(F)(F)C4)c(OCC4CC4)n3)C[C@H]12 146371840 QUBCMLWXBHWMQO-KBPBESRZSA-N 421.444 2.207 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169299237 UJZZXCPUMDIVQI-NHQGGFKJSA-N 408.498 2.161 0 1 HEAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(O)nc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240460 UDBIBXVTSIFJNR-KKRWKGTOSA-N 405.455 2.319 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2CCOCC2)(c2cnn(C)c2)N1 587763585 KHHUNKNNJFGAGH-DJJJIMSYSA-N 423.330 2.432 0 1 HEAF COC(=O)[C@]1(CC(=O)c2ccn(C)n2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587765377 SZJQXXKKMPDVPP-XTZNXHDOSA-N 424.270 2.497 0 1 HEAF C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(c2nnc(-n3nccc3CO)s2)CC1 1857610716 GTARGNODZQVELD-BBRMVZONSA-N 404.540 2.127 0 1 HEAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@@H](OCc3nc4cnccc4[nH]3)C2)cc1 2356398234 WSFXFSCOVHHBQZ-YJBOKZPZSA-N 404.467 2.101 0 1 HEAF Cc1nn(-c2ccccc2)c2c1c(C)c(CCC(=O)N1CCN(C)CC1)c(=O)n2C 21041921 GAHVPLSOPLRKKY-UHFFFAOYSA-N 407.518 2.048 0 3 HEAF COc1ccc(OC)c(CCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)c1 6937476 DSWZDPAUFWLPAD-UHFFFAOYSA-N 406.442 2.254 0 1 HEAF C[C@@](CCCCn1cnc2c1NC=NC[C@@H]2O)(C(=O)O)C(=O)OCc1ccccc1 13807786 VGNWEUWZTLRFNQ-HRAATJIYSA-N 414.462 2.375 0 1 HEAF Nc1ncnc2c([C@@H]3N[C@H](CSc4cccc5ccccc45)[C@@H](O)[C@@H]3O)c[nH]c12 26974398 UURMEAKLGNCNOH-IXMYUCAJSA-N 407.499 2.220 0 1 HEAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)C2CC2)cc1 28017451 NTFYBRSIBTUVBC-UHFFFAOYSA-N 418.563 2.329 0 1 HEAF O=C(NCc1ccccc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O 28895751 FWWMQCWKOSWTOL-UHFFFAOYSA-N 412.471 2.195 0 1 HEAF COc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 29220289 FMJGZLFHGBFKTH-PABBCQFFSA-N 422.330 2.041 0 1 HEAF CC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101584992 GQBVRCDDSNTLFU-UGSIYRCGSA-N 416.522 2.134 0 1 HEAF CCOC(=O)NS(=O)(=O)c1ccc(OC)cc1-c1ccc(Cn2cncn2)cc1 103244565 CQDPCVUKSUOETM-UHFFFAOYSA-N 416.459 2.437 0 1 HEAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCCO)C21CC1 168330167 XHMXLYUCSJBHCK-RBLKWDMZSA-N 414.325 2.005 0 1 HEAF CN(c1ccccc1)c1nc(NC2CCCC2)nc2c(/C=C3\NC(=O)NC3=O)cnn12 205041975 YFJNYRIACWQXEZ-WJDWOHSUSA-N 418.461 2.427 0 1 HEAF COC(=O)c1cc(Cl)c2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c1 586959571 RREQRUUFMMOORE-KRWDZBQOSA-N 409.851 2.472 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc4c(cc3[nH]2)OCO4)c1 587230586 IPQOPIQVJVUYBU-UHFFFAOYSA-N 410.430 2.239 0 1 HEAF O=C(COc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3ccccn3)on2)CC[C@H]1O 2356288087 VPXCYARZFJPHSV-UZKOGDIHSA-N 423.469 2.383 0 1 HEAF C[C@]1(O)CCN(S(C)(=O)=O)[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356289538 WYSVYAQBKUUBGY-NSHGMRRFSA-N 406.479 2.082 0 1 HEAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NC(=O)c2cnccn2)cc1 2356856657 SCMDWZINILQPMP-NCXUSEDFSA-N 412.446 2.113 0 1 HEAF Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)Nc2ccc3c(c2)CCC3)cc1 4163833 FSHGPQMMNRROGJ-UYAOXDASSA-N 400.500 2.246 0 3 HEAF Cn1nnnc1Sc1ncnc2scc(-c3cccc(S(C)(=O)=O)c3)c12 36380208 IIEFAIOSYLQBJX-UHFFFAOYSA-N 404.502 2.437 0 3 HEAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)c(F)c1 198622228 XZCYZEDBOBLBHI-UHFFFAOYSA-N 414.456 2.123 0 3 HEAF COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@@H](OC)[C@H]2C(=O)O)CN1CC3 257459005 JVHNBFFHWQQPLL-BEHBBHLFSA-N 400.475 2.192 0 3 HEAF COc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 29216175 VBLXZRJBLDJTEI-HBIWAFADSA-N 422.330 2.041 0 1 HEAF O=P(O)(O)C(F)(Cc1cncc(-c2ccc3[nH]ncc3c2)c1)P(=O)(O)O 64548777 MLYBZHHGRJJXOT-UHFFFAOYSA-N 401.227 2.146 0 1 HEAF CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@@H](N)C(N)=O)cc3)cccc12 70718961 BOKYNYGGGWYXPH-GOSISDBHSA-N 413.499 2.029 0 1 HEAF CCOC(=O)c1cn(C[C@@H](O)Cn2cncn2)c2c(Cl)cc(Cl)cc2c1=O 96908852 UVCDTBROJSXVKB-LLVKDONJSA-N 411.245 2.138 0 1 HEAF COc1cc(Br)c([C@@H](N)c2nc3cccc(C(N)=O)c3[nH]2)cc1OC 586976075 SRBBKOWPYLOKGY-CQSZACIVSA-N 405.252 2.490 0 1 HEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587236182 UGUVYFNJQWYUAX-CHWSQXEVSA-N 400.460 2.222 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587821468 IHFLUTQQJMJIOF-NIVTXAMTSA-N 422.250 2.252 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)([C@@H]1CN(C(=O)OC(C)(C)C)CCO1)NCC2 962929157 HAFQNNFHIINTCA-AVRDEDQJSA-N 403.523 2.385 0 1 HEAF COC(=O)[C@@H]1C2=CC[C@H](O)[C@@](C)(CC[C@@H]1C(=CC[C@H](O)C(C)(C)O)COC(C)=O)C2 2356543738 SKUXBRSPQCLBOB-IFUXXNRASA-N 424.534 2.284 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1 28477265 AJURAEJVSNFUBV-DJDHSFSDSA-N 401.894 2.201 0 1 HEAF CC(=O)NC1=NC(C)(C)N(OCc2ccc(Cl)c(Cl)c2)C(NC(C)=O)=N1 45187442 CFZDVUZFLMFLJB-UHFFFAOYSA-N 400.266 2.461 0 1 HEAF Nc1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc2cccnc2)c1 66103168 KIHNEFUZIVKXTN-IBGZPJMESA-N 403.504 2.383 0 1 HEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)/C=C/c2ccccc2OCC)C1 82198439 URIJGQCPTIZSHC-AUTYXTGOSA-N 418.534 2.382 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCNC2)sc1CO 84756764 WVQDZOQRTFHSSW-BLLLJJGKSA-N 422.938 2.393 0 1 HEAF O=C1[C@H]2[C@@H]3CC[C@H]([C@@H]4CC[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 169365959 PJULOFHLHHETAD-RLLAOZKESA-N 423.561 2.046 0 1 HEAF CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(C)ccc13)C2=O 224398760 OIVJCMCTUOGOJJ-AWEZNQCLSA-N 404.474 2.390 0 1 HEAF COc1cccc2cc3c(nc12)[C@](C(=O)O)(c1ccc2c(c1)NC(=O)CO2)NCC3 963051324 YMJFRXNQCPFCGT-QFIPXVFZSA-N 405.410 2.048 0 1 HEAF CN(C)c1ncc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)n1C 963137908 HDINSTOJIIIJOK-YPMHNXCESA-N 407.496 2.278 0 1 HEAF CN1C(=O)[C@@H](N2CCc3nc(Cc4ccccc4)[nH]c3C2=O)COc2ccccc21 1772630755 QDHXCNOGTOBRLU-SFHVURJKSA-N 402.454 2.423 0 1 HEAF O=C(C1=C2CS(=O)(=O)c3ccccc3[C@H]2[N+](c2ccccc2)=N1)N1CCOCC1 1772638325 PHHJWIFFFXWNQU-HXUWFJFHSA-N 410.475 2.438 0 1 HEAF CC1(C)C(=O)c2nc3ccccc3c(=O)n2[C@@H]2C[C@@]3(O[C@@]21O)C(=O)Nc1ccccc13 2356323280 BHSVORMFPXUPEG-XARZLDAJSA-N 417.421 2.117 0 1 HEAF CC=CC=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@@](C)(O)C=C[C@H]1CC=CC(=O)O1 2356653955 MQLGXVOINDPKQT-ZMMAXQRCSA-N 414.391 2.083 0 1 HEAF Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3)CC2)cc1 8680230 YHUZLEZGVSCQGH-UHFFFAOYSA-N 402.516 2.435 0 3 HEAF O=C(NCCc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1 3582942 DAYQZMPDWCIRNC-UHFFFAOYSA-N 400.416 2.266 0 1 HEAF CCCCn1c(SCC(=O)N2CCN(c3ccccc3Cl)CC2)n[nH]c1=O 7096631 KVZLKNVHRQVOTB-UHFFFAOYSA-N 409.943 2.466 0 1 HEAF biogenic CC[C@H]1CN2CC[C@@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC 35465070 IXWWTVSMMIIIFZ-FDUIOGPFSA-N 400.475 2.406 0 1 HEAF [O-][n+]1nc2c(I)cnn2c2cc(OCc3ccncc3)ccc21 42919884 YUGMZSXCHBSSIN-UHFFFAOYSA-N 419.182 2.095 0 1 HEAF Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)C2CC2)c1 95894777 MLZRXUBZBZJSSG-PWRODBHTSA-N 412.511 2.269 0 1 HEAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2O[C@@H]2CCOC2)c2cc[nH]c2c1=O 146670391 RRGNRVIUYDBUFI-CYBMUJFWSA-N 403.460 2.073 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC)c(F)cc3[nH]2)[C@H](C)O)cc1 586939872 YHSROUFOAAEGKT-BTDLBPIBSA-N 409.439 2.120 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)NCC13CN(C(=O)OC(C)(C)C)C3)O2 587400952 RSQWBXNHXPGULJ-NRFANRHFSA-N 401.463 2.038 0 1 HEAF O=C(/C=C/c1ccc(F)cc1)Nc1ccc(CCC(=O)N2CC[C@H](O)[C@H](O)C2)cc1 1857757699 SPNFAYYTXRIMOF-FHOXLCKNSA-N 412.461 2.364 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccc(O)cc43)[C@H]2C[C@H]1C(=COC)C(=O)OC 2356331349 ZLAQEBYJLAMBCB-FMXPRPCRSA-N 400.475 2.406 0 1 HEAF CN1CN(C)C([S@@](C)=O)=C1Cc1nc(C(=O)O)cc2c1[nH]c1ccc(O)cc12 2356831212 JNDNYPFLVFNILR-MUUNZHRXSA-N 400.460 2.045 0 1 HEAF CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1 7364670 HDPBJXKGFKDUCY-UHFFFAOYSA-N 413.499 2.285 0 3 HEAF CCN(CC)C[C@H](C)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 4676284 BFKISXYSRGTYFW-MOPGFXCFSA-N 409.596 2.490 0 1 HEAF O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Br)cc1 13797886 NYWZLYBVEDVMSN-OAHLLOKOSA-N 424.272 2.218 0 1 HEAF COc1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NCc5ccco5)CO[C@H]34)n2)cc1 36368301 JMHCPBMPNDIFQQ-DOIPELPJSA-N 408.458 2.482 0 1 HEAF biogenic O=C(C1CCOCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2CCC(F)(F)F 95796751 ISOIFFQRPJWVTA-ZWKOTPCHSA-N 412.452 2.407 0 1 HEAF O=S1(=O)[C@@H]2C[C@H]3C=C[C@]2(O3)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(F)c1 195416991 UUMZUMUITWEZGE-ZGJYDULXSA-N 415.486 2.409 0 1 HEAF COC(=O)[C@H]1CN(Cc2ccccn2)C(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517977 YDRVRBHGSMHQPG-NTKDMRAZSA-N 420.465 2.496 0 1 HEAF Nc1ccccc1NC(=O)/C=C/c1cn([C@@H]2C[C@H](CO)N(Cc3ccccc3)C2)nn1 1772656483 CTWOFTWQZAJGOE-ANMDKAQQSA-N 418.501 2.320 0 1 HEAF COc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(c4nc(C)no4)=C(C)CS[C@H]23)cc1 1857559686 PTPHDYADAJBTHT-OXQOHEQNSA-N 414.487 2.150 0 1 HEAF C[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C[C@H](O)[C@@H]1O 2356413449 BZHMTPJDQAFTNF-ACMLZLSQSA-N 400.383 2.149 0 1 HEAF O=C(C=Cc1ccc2c(c1)OCO2)NC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356661445 BKDMEXMJGFNXGE-CVEARBPZSA-N 423.494 2.111 0 1 HEAF CN(C)[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@]21CCC(=O)NCCN1CCOCC1 2356861991 UVTFDAFXYRZZNG-TWRVUUBYSA-N 409.615 2.113 0 1 HEAF CNc1ncnc2c1ncn2[C@H]1CN(Cc2cccc3ccccc23)C[C@@H](CO)O1 61905145 PIIFMFSNTVUTHC-PKOBYXMFSA-N 404.474 2.413 0 3 HEAF O=C(NCc1ccc(Cl)cc1)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4cccnc4)C(=O)[C@H]13)O2 263592326 IWHAHSURAGHBBL-GHDARCQNSA-N 409.873 2.333 0 3 HEAF COCCCN[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 2487598 BWJCRIYFOLKMSR-MSOLQXFVSA-N 403.523 2.313 0 1 HEAF Cc1sc2ncn(CC(=O)NCCCC(=O)N3C[C@@H](C)C[C@@H](C)C3)c(=O)c2c1C 2493844 TYEDWLSBTNUMRS-OKILXGFUSA-N 418.563 2.476 0 1 HEAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)N1CCCCC1 34232216 PLIXCWFJAQYYCJ-AABGKKOBSA-N 419.547 2.088 0 1 HEAF O=c1c(O)c(-c2noc(Cc3ccc(F)cc3)n2)nc2ccc(N3CCOCC3)cn12 64526894 RFXWTGONAROCHY-UHFFFAOYSA-N 423.404 2.017 0 1 HEAF COc1cccc2c(-c3noc(CN(C)CC(N)=O)n3)cn(CC3CCOCC3)c12 84596857 JUAOYUSMUVQZHT-UHFFFAOYSA-N 413.478 2.044 0 1 HEAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccnc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95854510 NRROUBVQXDZXAM-FCEWJHQRSA-N 412.490 2.466 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](N)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 103286185 LQUHCZZKINIVIQ-LGWHJFRWSA-N 413.426 2.376 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)Cn3cnccc3=O)c2F)cn1 224546446 HYTWHDARTNYMAG-CQSZACIVSA-N 411.437 2.129 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3C(=O)N3CCO[C@H](CO)C3)cc2F)cn1 224776540 HPCWCBVWQHGZCA-HNNXBMFYSA-N 408.433 2.365 0 1 HEAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(F)ccc32)CC1 261166352 RZTIQOGKJXDJNZ-RZDIXWSQSA-N 411.543 2.191 0 1 HEAF COc1cc(OC)c2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc2c1 587133822 BRWHTNDXVNMQLP-UHFFFAOYSA-N 401.366 2.476 0 1 HEAF C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OCCCS(C)(=O)=O 1772619083 DLOTZPARLDMMSU-RDJZCZTQSA-N 418.556 2.429 0 1 HEAF C[C@@]12C[C@@H](C[C@]3(O)C(=O)O[C@H](c4ccoc4)[C@@H](OC(=O)c4ccccc4)[C@@H]13)OC2=O 2356518324 NEBXLWPAONCPAQ-NNXZOVIDSA-N 412.394 2.176 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)CCC1CCCC1 61898266 ANJUQYKNRIWQOF-OAQYLSRUSA-N 420.531 2.388 0 3 HEAF CSCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4548144 ZHQHHXHOLHYOPV-IEBWSBKVSA-N 414.531 2.146 0 1 HEAF COc1cccc(OC)c1OC(=O)[C@H](CN1CCSCC1)N1CCSCC1 22452736 IYMZZXUHYFERHE-HNNXBMFYSA-N 412.577 2.075 0 1 HEAF O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1 38239599 VNSPSLSHFDZIPO-RCCFBDPRSA-N 422.934 2.146 0 1 HEAF COC(=O)Cn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82205204 PQARCIAAFZFVME-INIZCTEOSA-N 416.478 2.153 0 1 HEAF O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2ccc(Br)cc2)N1 95581205 SWLNJIXSKMKTID-NXEZZACHSA-N 422.220 2.249 0 1 HEAF O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)Nc1ccc(F)cc1 95665304 IMKMQXCDOBAVEO-GUDVDZBRSA-N 416.453 2.071 0 1 HEAF O=C(O[C@@H]1C=C[C@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)C1)c1ccccc1 103300234 WXHNPZVPEWBINF-RBUKOAKNSA-N 402.406 2.425 0 1 HEAF CNC[C@H](Nc1ncnc2c(C(N)=O)cc(OCCCN(C)C)cc12)c1ccccc1 114346175 ILQICKVTZSTVOE-FQEVSTJZSA-N 422.533 2.432 0 1 HEAF O=C(Cn1cccnc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 139920366 NLXXAPYWQLPUAG-QZNHQXDQSA-N 418.497 2.279 0 1 HEAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC[C@@](O)(C(F)(F)F)C1 146461158 JTDKRJSOKDUSEK-INIZCTEOSA-N 421.366 2.465 0 1 HEAF COc1ccc(F)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3C[C@@H]2C)c1 473137647 YSYDUSCVGPEMLP-LBPRGKRZSA-N 410.467 2.372 0 1 HEAF COC(=O)[C@@H]1C(=O)C[C@]2(C[C@H]1C)N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962698347 GYJDBKNIAGMOPQ-KWHKGLPXSA-N 417.355 2.427 0 1 HEAF O=C(NCCc1ccccc1)c1ccc(C2=CS(=O)(=O)CCCS2(=O)=O)cc1 1772635491 ZJHKZHCAIZZNRN-UHFFFAOYSA-N 419.524 2.191 0 1 HEAF O=C(NC1CCCCC1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1 2356298667 RWEKICNBCQQMDO-QXAKKESOSA-N 401.555 2.199 0 1 HEAF COc1cc(O)cc([C@@H]2OC[C@]3(O)[C@H](c4cc(OC)c(O)c(OC)c4)OC[C@@H]23)c1 2356456174 TZNWKWRRIVDBOS-FCRQHZQGSA-N 404.415 2.314 0 1 HEAF CC(C)=C1NC(=O)[C@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O 2356795303 LUDWRJUIKAQILK-GAJHUEQPSA-N 416.437 2.048 0 1 HEAF COC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccc(F)cc1 96020371 BWXMNJIALBNANX-IBGZPJMESA-N 424.469 2.154 0 3 HEAF OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 3814341 QUTCTTBGQRFQRQ-JEBQKTDQSA-N 418.453 2.453 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)c2cnccn2)C1 4547659 VVNNCBSMXBPELC-QUCCMNQESA-N 414.481 2.374 0 1 HEAF CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC[C@@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32 6001999 RWVCVKODZYXWHH-ADYHGTRZSA-N 417.458 2.480 0 1 HEAF COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)CC1 12308706 MIYOMMWBICIEJH-SFHVURJKSA-N 420.517 2.165 0 1 HEAF CO[P@](=O)(O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O 13734511 PVAQADGBXUBZBJ-SFHVURJKSA-N 420.402 2.235 0 1 HEAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)NCCCc1ccccc1 13735479 RLTVABFSHCDJNN-GCJKJVERSA-N 411.546 2.475 0 1 HEAF COc1ccccc1N1CCN(CCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1 45285259 DXXFOOWMMHTVAN-UHFFFAOYSA-N 408.502 2.179 0 1 HEAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)cc1 64274737 AUTVGUGBVJTDOF-UHFFFAOYSA-N 414.456 2.123 0 1 HEAF CN1CCC(Oc2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)CC1 95585855 CBKMEHNEMDBTAX-ICSRJNTNSA-N 411.458 2.300 0 1 HEAF N[C@]12C[C@@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2 102238848 LRSRGDFFRBCNPJ-YBYGRFCBSA-N 416.359 2.039 0 1 HEAF CCCc1cccc([C@H](O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F 103168499 LQNLLNBSZVYYHN-HNNXBMFYSA-N 417.434 2.492 0 1 HEAF Cn1cnnc1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1 205041031 QZCWXJLCJFDXHB-QGZVFWFLSA-N 416.489 2.148 0 1 HEAF COc1ccccc1CC(=O)c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 587928879 CYDVEFSJXASKKJ-UHFFFAOYSA-N 415.471 2.018 0 1 HEAF CC1=C([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)CN2NC=NC2=N1 962666134 MGEPIGILNVTZNE-VXKWHMMOSA-N 404.474 2.041 0 1 HEAF Nc1ccccc1NC(=O)/C=C/c1cn([C@H]2C[C@H](CO)N(Cc3ccccc3)C2)nn1 1772627627 CTWOFTWQZAJGOE-RRCSEMEMSA-N 418.501 2.320 0 1 HEAF C[C@H](CO)c1cnc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)c(O)c1 1857542555 IYUGNCTVLGPNOP-SSDOTTSWSA-N 422.688 2.495 0 1 HEAF CC[C@@H]1[C@@H]2CN(C(=CC(=O)O)[C@@H]3C[C@H](C)C(=O)O3)CCC[C@H]2O[C@@]12C=C(C)C(=O)O2 2356421662 QBSQMYMHHWHZDC-KEEBMMBVSA-N 419.474 2.243 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21 2356480856 UQNUAHKGWOULCC-OIAISFKWSA-N 420.458 2.305 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)C(=C6OC(=O)C(CO)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356561421 CKLSVRXBFWXLDE-IMKXEIRVSA-N 403.475 2.062 0 1 HEAF COCC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccccc4)cc3C(=O)N2C1 2356808828 AKLXYAXCDICQQK-PXNSSMCTSA-N 405.454 2.155 0 1 HEAF Cc1ccc(CN2CCC[C@]3(N[C@H](c4ccccc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]43)C2=O)cc1 61921261 YXNGRBQOPCDCEI-QTDDQOEGSA-N 417.509 2.432 0 3 HEAF C[C@@H](c1ccccc1)N1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)CCN2C1=O 5434127 LXBYARRIGKIFQP-KSSFIOAISA-N 417.462 2.224 0 1 HEAF biogenic O=C1C[C@H](c2ccccc2)NCCCCN2C[C@@H](CN1)[C@@H]([C@H](O)c1ccccc1)C2=O 5662667 SHBCCFGHZDXOET-CJTFWIGWSA-N 421.541 2.426 0 1 HEAF biogenic COc1ccc([C@@H]2c3cc4c(cc3O[C@]3(OC)COC(=O)[C@@H]23)OCO4)c(OC)c1 17249937 DCTYZTVYCGVAFU-SFHLNBCPSA-N 400.383 2.473 0 1 HEAF CCCC(=O)c1c(O)c(C)c(O)c(C[C@@H]2C(=O)[C@H](C(C)=O)C(=O)C(C)(C)C2=O)c1O 53684265 RCOCGNVIADBIBD-OCCSQVGLSA-N 418.442 2.206 0 1 HEAF biogenic CS(=O)(=O)N1CCC(Nc2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)CC1 71341058 TXTACKFATXRSQD-UHFFFAOYSA-N 424.433 2.259 0 1 HEAF O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccccc1 95570177 QESFACMEGKPORJ-CUWPLCDZSA-N 407.474 2.069 0 1 HEAF CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC 95880687 PJBZJODXYFMWBW-MJUUVYJYSA-N 413.493 2.164 0 1 HEAF CC(C)C[C@@H]1NC(=O)[C@@]23[C@H](C=C(CO)[C@@H](C)[C@@H]12)[C@H]1[C@](C)(O)CCC[C@@]12CC[C@]3(O)O2 1857541314 QATSZQQBBVIJIU-HXOPXJDBSA-N 419.562 2.121 0 1 HEAF O=C(NC[C@@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)C1CCCC1 2356298408 BDLDDXANXJQYAM-HWWDLCQESA-N 402.413 2.288 0 1 HEAF CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C 7998210 FHTCENNRXVNTTJ-UJDWJPCPSA-N 403.475 2.047 0 1 HEAF Nc1ncc(OCc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1 13532503 MNVXWWRJCBELHM-UHFFFAOYSA-N 419.441 2.285 0 1 HEAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O 13599910 OLMPXRUAQBIBRA-GBBGEASQSA-N 402.491 2.152 0 1 HEAF CN1C(=O)c2nc(N3CCC[C@H](N)C3)n(Cc3ccccc3C(F)(F)F)c2C1=O 14953889 WAAMDPFUFDWHHO-LBPRGKRZSA-N 407.396 2.104 0 1 HEAF COc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2cc(-c3ccccc3)nn2)cc1 25418209 NLCDYQGPBIYMLS-ANULTFPQSA-N 406.442 2.091 0 1 HEAF biogenic CC[C@H]1CN(C(=O)Nc2cccc(OC)c2)CC[C@@H]1CC(=O)NCCNC(C)=O 25429452 YVPABNPGEDPAAD-DLBZAZTESA-N 404.511 2.218 0 1 HEAF biogenic CCCCCCOC(=O)CCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(C)=O 40940051 ORTQMQHQYUPJMS-FQEVSTJZSA-N 404.507 2.323 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(C(=O)c2ccc(F)cc2)C1 95662116 HAOXZYQONWJSNI-GOSISDBHSA-N 409.461 2.356 0 1 HEAF O=S(=O)(Cc1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2CC1CC1 95662884 OLLLUTXWNYJSOS-VXKWHMMOSA-N 412.555 2.441 0 1 HEAF CC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N(C)C[C@@H]1C 95663998 QZXPXCNCOGHQSX-IFXJQAMLSA-N 404.511 2.093 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NCCC)O2 95711134 RQDUJLIACPKPIX-IUPKRDQPSA-N 418.538 2.386 0 1 HEAF CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)CO)CC[C@]1(O)c1ccc(Cl)cc1 96173235 GUWBONYCDVFUHE-SVMVAKDDSA-N 422.953 2.453 0 1 HEAF CS(=O)(=O)N1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1 116232156 VDKYIZMOOPPJRF-UHFFFAOYSA-N 412.471 2.077 0 1 HEAF CCC[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@@H]1C[C@@]2(C)CC[C@H]1C2(C)C 473135031 DXLYYZBSYPQQBL-XBJPRQPRSA-N 424.586 2.368 0 1 HEAF COC(=O)c1cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c(F)c1Nc1ccccc1 586923649 XGLIXZOFSHUYFU-NSHDSACASA-N 408.326 2.410 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(C)=O)cc3[nH]2)[C@@H](C)O)cc1 586935176 KBVFMADEHIZUMW-KZULUSFZSA-N 403.460 2.175 0 1 HEAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 587244489 JYOWEJNQIMCLBM-UHFFFAOYSA-N 411.443 2.350 0 1 HEAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438818 RJABFYVOORUGNU-LRAJWGHMSA-N 403.431 2.223 0 1 HEAF Cc1ccc([C@]2(c3ccccc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)nc1 963206441 OWZVQSSHOHNNHO-AXHZCLLHSA-N 413.481 2.163 0 1 HEAF Cc1ccc(F)c(C(=O)N2CCC[C@@](C)(C(=O)NS(=O)(=O)C3CC3)C2)c1F 61925568 YRAZWJZSMPTNDS-GOSISDBHSA-N 400.447 2.124 0 3 HEAF COc1cccc([C@@H]2C[C@H](C(F)(F)F)N3NC=C(C(=O)NC[C@H]4CCCO4)C3=N2)c1 263591570 BBOZRXOJYVFJHK-HYVNUMGLSA-N 424.423 2.469 0 3 HEAF COc1c(C(=O)[C@@H]2CO[C@@H](c3ccc4c(c3)OCO4)[C@@H]2CO)ccc2c1OCO2 15271102 HRDPOIAEGBHOIR-LPMFXHHGSA-N 400.383 2.332 0 1 HEAF biogenic CCCC(=O)c1c(O)c(C)c(O)c(C[C@@H]2C(=O)[C@@H](C(C)=O)C(=O)C(C)(C)C2=O)c1O 53684269 RCOCGNVIADBIBD-TZMCWYRMSA-N 418.442 2.206 0 1 HEAF biogenic Cc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 56877049 XCQZHNHBKUHUEJ-QDTSJYRESA-N 406.331 2.341 0 1 HEAF COc1ccc(C(=O)N2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)cc1 72170709 SJVYGGIKJVFKQW-GOSISDBHSA-N 403.479 2.329 0 1 HEAF CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)nc3)[C@@H]2O)c1 84669531 GBGOGYLTHBEOED-LMNJBCLMSA-N 417.575 2.068 0 1 HEAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCN(C2CCCCC2)CC1 84723766 QDOIYHZOXAUNKC-QFIPXVFZSA-N 412.578 2.373 0 1 HEAF Cc1nc2c(s1)CN(c1ncc(-c3cccc(CN(C)C(=O)CN)c3)cn1)CC2 142941814 WAELLVNPVPWJLP-UHFFFAOYSA-N 408.531 2.388 0 1 HEAF Cc1ccc(OC2CN([C@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205458727 JCLOSJGDOIJPMS-OAHLLOKOSA-N 409.490 2.444 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)Cn3ncccc3=O)c2F)cn1 224551311 IGEVEOAMIMIHQI-AWEZNQCLSA-N 411.437 2.129 0 1 HEAF COc1ccc(CN(C)C(=O)n2cnc(S(=O)(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)n2)cc1 473090212 NHPWMFBGUVBLPW-ZMSDIMECSA-N 404.492 2.349 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4nccc(Cl)c4[nH]3)cc2)CC1 586956682 SAISKENYNLZPNX-UHFFFAOYSA-N 419.894 2.131 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnn2S(=O)(=O)N(C)C)N1 587843398 ZJZFBCHBKHMKMF-BJOHPYRUSA-N 417.304 2.063 0 1 HEAF COC(=O)[C@@H]1CCCN1C(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 653742660 LFYGDEBHJLKLSP-BZSNNMDCSA-N 420.506 2.037 0 1 HEAF Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)nccc12 1772654374 XUCAJAOOHXXPKA-LLVKDONJSA-N 424.852 2.048 0 1 HEAF CC1=C(c2nc(C)no2)N2C(=O)[C@@H](NC(=O)COc3cccc(Cl)c3)[C@H]2SC1 1857552393 QPKBIKBNPLPGBO-RDTXWAMCSA-N 420.878 2.241 0 1 HEAF CN1CCC(NC[C@@H]2O[C@@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)CC1 2356643481 UFJYVIIACAMNRP-PUHATCMVSA-N 415.534 2.388 0 1 HEAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)CN(C)C(=O)c1ccccc1 4547217 HBANKXBJEUJSCP-UXHICEINSA-N 417.550 2.461 0 1 HEAF O=C(O)c1cc(-c2ccc(F)cc2F)c2nc(N3CC[C@@H](O)C3)c(F)cn2c1=O 6525182 CSFZGNJQAYVMIZ-SNVBAGLBSA-N 405.332 2.048 0 1 HEAF CC[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@@H]1CC(=O)NCCN1CCCC1 25432841 RTSBZCKDBBZENZ-RTBURBONSA-N 407.580 2.326 0 1 HEAF biogenic O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@@H]1CN1CC[C@@H](O)C1 26280323 MWBCFEIPAGCOES-PBHICJAKSA-N 409.317 2.383 0 1 HEAF Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CSC(=S)N1CCN(c2ccccc2)CC1 39144026 GPSMDFWLIMFNAZ-MRXNPFEDSA-N 421.548 2.301 0 1 HEAF COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(=O)NCCO)cc3)C[C@H]1C=N2 49803739 YPEWWUFOHXQRJO-KRWDZBQOSA-N 421.453 2.397 0 1 HEAF Cc1cnc(NC(=O)[C@H](CC2CCCC2)n2cccc(S(C)(=O)=O)c2=O)cn1 64503783 KBHLZFRBKWQBID-HNNXBMFYSA-N 404.492 2.110 0 1 HEAF Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C3CC3)cc2=O)n1 71294651 GQPQBINIEKARKC-KRWDZBQOSA-N 418.519 2.278 0 1 HEAF COCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205004 UZLKVJQBFRRGFB-SFHVURJKSA-N 422.485 2.011 0 1 HEAF N=C(N)NCC[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 95590567 HNGQILLOEJWKFL-PXAZEXFGSA-N 417.872 2.321 0 1 HEAF CC(C)(O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CC2)n1 101584531 RAEOZLURXVVRLY-KCHAWTLHSA-N 400.523 2.206 0 1 HEAF NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccc(OC(F)F)cc1 143878423 UQPDTOOCKMJAMI-MDZDMXLPSA-N 404.416 2.348 0 1 HEAF CCOP(=O)(OCC)[C@H](O)C1=C(N(C)C)C(=O)N(c2ccc(F)cc2)C1=O 169348848 OKRCCEDEKPXQFP-KRWDZBQOSA-N 400.343 2.099 0 1 HEAF COc1ccc2c(c1)N(C(C)=O)[C@H]1[C@H]3[C@H](OC(C)=O)OCC=C4CN5CC[C@]21[C@@H]5C[C@@H]43 238783879 COYAPIDJCSAGJF-SOJVXRORSA-N 424.497 2.238 0 1 HEAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586957835 DDYRGQSRIOLSNM-SFHVURJKSA-N 401.423 2.357 0 1 HEAF COc1cc2c3c(c1)O[C@](C)(c1ccc(N4CCN(CCO)CC4)cc1)[C@@H](C2)C3=O 587445855 YMWGZUIQJULVOK-GBXCKJPGSA-N 408.498 2.472 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)C(=C6OC(=O)C(CO)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356561422 CKLSVRXBFWXLDE-OHMGMYBTSA-N 403.475 2.062 0 1 HEAF CC(C)(C)CN1CCC[C@@H]1c1nc(C2=C[C](N3CCC(C(N)=O)CC3)NC=C2)no1 2356856429 ITFHLWNBXPNJGG-QGZVFWFLSA-N 413.546 2.440 0 1 HEAF Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(C)CC1 20416989 DWWYSNDAWQGOLO-UHFFFAOYSA-N 407.518 2.358 0 3 HEAF N[C@@]12C[C@@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2 13890769 LRSRGDFFRBCNPJ-GSDQLPOLSA-N 416.359 2.039 0 1 HEAF COc1cc(C)c(C(=O)OCc2c(OC)cc3c(c2O)C(=O)O[C@H]3O)c(O)c1C 15149117 NYMLDQLMTURXIA-GOSISDBHSA-N 404.371 2.250 0 1 HEAF biogenic CCO[C@@H]1c2cc3c(O)cccc3nc2-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC 27194972 CJMGTVSNGNJMHU-IRLDBZIGSA-N 408.410 2.320 0 1 HEAF CC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC(C)C 43553314 GEQKVLGOILDAKM-WFNPTORJSA-N 423.579 2.432 0 1 HEAF biogenic CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 95582523 OCUOOPBMSRLORM-UHFFFAOYSA-N 409.494 2.007 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN23)cc1 96941609 FWKXHZSCYDFWRO-WPVAHCMFSA-N 424.451 2.378 0 1 HEAF C[C@@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)C(=O)Nc1ccc2[nH]c(=O)oc2c1 201153082 COTAYYRQWKOPQT-GFCCVEGCSA-N 414.849 2.450 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(F)c(F)cc4[nH]3)cc2)CC1 586957275 VIOIWYQEECDMQD-UHFFFAOYSA-N 420.441 2.361 0 1 HEAF CCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438475 PJPDYEYKHIPDMY-GGUMNFRJSA-N 421.449 2.403 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)N1 587851033 UKZIBERZKFPUSE-XBGYOGMLSA-N 404.276 2.037 0 1 HEAF C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2nnc(-n3nccc3CO)s2)CC1 1857610717 GTARGNODZQVELD-CJNGLKHVSA-N 404.540 2.127 0 1 HEAF O=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCOCC1)c1ccc(C(F)(F)F)cc1 2356298059 PRFLOALXNZHYJN-ZHALLVOQSA-N 411.468 2.478 0 1 HEAF O=C1[C@H]2C[C@@H](CN2C(=O)C2CCOCC2)Oc2ccccc2N1Cc1cccnc1 2356743697 XOGPEPXJOMQXEQ-AZUAARDMSA-N 407.470 2.403 0 1 HEAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@@H]1C)N1CC[C@H]3[C@]41CCCCO 2356781650 JAHUCJRURRJKRD-VWOGUSFLSA-N 403.475 2.062 0 1 HEAF CC(C)(C)n1nnnc1[C@@H](C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72139210 VXCWUGAUSNZIFM-GOSISDBHSA-N 409.538 2.308 0 3 HEAF O=C(O)COCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3COc4ccccc4O3)[C@H]2C1 3779451 RKTGNKLOOXHQIY-RFNIYGQRSA-N 416.470 2.178 0 1 HEAF CN(CCO)C(=O)c1cn([C@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)C2)nn1 12079590 QAGAOYKBPJMQET-INIZCTEOSA-N 411.428 2.198 0 1 HEAF CNC(=O)c1ccccc1O[C@H](C)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45259262 FLFUSMUKTLDPGF-IAGOWNOFSA-N 409.486 2.187 0 1 HEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)OC)O[C@@H]1CO2 95891525 KAKILINRJJYICQ-QGPMSJSTSA-N 404.463 2.369 0 1 HEAF O=C(O)Cc1c(CC(=O)O)c(O)n(CC2CCN(Cc3ccc(F)cc3)CC2)c1O 587946678 MILWLIFBIGIUQP-UHFFFAOYSA-N 420.437 2.205 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2cccnc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962761162 GTTDANQWFSAKHH-KXBFYZLASA-N 406.360 2.103 0 1 HEAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCOCCO 4152532 YKWFTYFWCWBROT-HKUYNNGSSA-N 404.488 2.364 0 1 HEAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3C2)c1 25197876 JRQBXYAGPDSBOH-PVAVHDDUSA-N 404.536 2.434 0 1 HEAF biogenic CSC[C@H](NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C 26578724 ZPVUXLLIQDWFBK-CADBVGFASA-N 402.601 2.077 0 1 HEAF NCCCC[C@H](N)C(=O)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 28569569 BYWVXVRUERPOIU-SFHVURJKSA-N 419.529 2.126 0 1 HEAF CC(C)[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N[C@H]1CCCCNC1=O 82088024 CTUZBMXIXVNOGU-RDJZCZTQSA-N 414.531 2.349 0 1 HEAF Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1C=O 103177412 WYMXGRUKKZVBIY-UHFFFAOYSA-N 405.480 2.221 0 1 HEAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccc3)cccc21 103262533 WBLYYZMOJFRKFU-UHFFFAOYSA-N 416.481 2.405 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C#CC3(O)CCCC3)cc1[C@]21N=C(N)N(C)C1=O 142166092 KBTBLCRTGMNQCZ-WVSXHZKHSA-N 421.541 2.457 0 1 HEAF CC(=O)N[C@@H]1CC[C@@H]1Nc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C 222361444 FGFBVVWWRFZMMR-SJORKVTESA-N 404.474 2.298 0 1 HEAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@H]1[C@H]2OC(C)=O 256444574 MLYKFKUTKJPICF-NXIGQWOCSA-N 419.562 2.085 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Cl)cncc4[nH]3)cc2)CC1 586956832 VLSRAPKDFOIVGC-UHFFFAOYSA-N 419.894 2.131 0 1 HEAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)CC(=O)O)cc1F)[C@@H](C2)C3=O 587428247 YGVQIQHVRBLQGS-XOBRGWDASA-N 420.414 2.355 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583974 XQXANCLGUTZFQG-AVRDEDQJSA-N 422.393 2.115 0 1 HEAF CC1(C)[C@@H]2CC(=O)[C@@]3(C)C4=CC(=O)O[C@@H](C(=O)O)[C@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O)C[C@H]1O 34171103 PBUVGUSIKXPSSN-DYCWVIKLSA-N 420.502 2.092 0 3 HEAF in-vitro Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 3826801 VXHDWOWLQYJKTF-JULQROHOSA-N 406.433 2.186 0 1 HEAF NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1 13490463 CKUHVWJCONRCIC-NRFANRHFSA-N 407.518 2.434 0 1 HEAF COc1ccc(-n2nnnc2NC(C)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 25977097 UEECDIVOVCFUNU-FPOVZHCZSA-N 421.505 2.212 0 1 HEAF O=C1N[C@H](Cc2ccccc2)C2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28761400 HHFUTEBXXPDIDD-YUXAGFNASA-N 424.497 2.373 0 1 HEAF O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CSc2ccccc21 29318111 UWIKUJFVCXNPLG-HOTGVXAUSA-N 414.483 2.254 0 1 HEAF COc1cc([C@H]2CC(c3ccc(N(C)C)cc3)=NN2C(=O)CO)cc(OC)c1OC 64373172 NAOJEAFWJOWAIR-GOSISDBHSA-N 413.474 2.448 0 1 HEAF O=C(N[C@@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO)c1cccnc1 95904137 TZMHVFDOGYXSSH-SFHLNBCPSA-N 413.522 2.449 0 1 HEAF CN1[C@H]2C3[C@@H]4N(C)[C@H]5C([C@@H](c6ccccc6)C24CO)[C@H]1C5(CO)[C@H]3c1ccccc1 101085570 WZSQMXOEDSPYOP-YDYCPBSJSA-N 402.538 2.150 0 1 HEAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCC1 101550053 MOGKYLROICQRPN-HPWVRTJHSA-N 412.534 2.250 0 1 HEAF C[C@H]1Cc2c(cccc2C(F)(F)F)N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 147061238 UXFONSDTPCWHSS-LBPRGKRZSA-N 422.407 2.146 0 1 HEAF CCOC(=O)/C=C1\CC[C@H]2[C@@H](C(=O)[C@H](O)[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C(=O)OC)[C@H]1C 200466034 XNWMGVQQWDGSEE-KPSKAHHLSA-N 422.518 2.038 0 1 HEAF COc1ccc(S(=O)(=O)Cc2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1 586920135 FGNQBMMMURUOQB-UHFFFAOYSA-N 412.471 2.301 0 1 HEAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2c1 587249891 PLMQNBGGBDHYJE-UHFFFAOYSA-N 402.476 2.470 0 1 HEAF COC(=O)[C@]1(CC(=O)c2cccn2C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962769726 TWIRHMYIMVHSJG-AUUYWEPGSA-N 408.376 2.312 0 1 HEAF C[C@@H]1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccc(C(N)=O)c4)c(=O)n1c23 1857619677 SXQSFBTXEHIIMJ-LLVKDONJSA-N 409.417 2.382 0 1 HEAF CCOC(=O)CCC(=O)Nc1cc(Nc2ccc(N3CCN(C)CC3)cc2)ncn1 1857655871 RQLXLVSDXDFNIQ-UHFFFAOYSA-N 412.494 2.254 0 1 HEAF CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CCC[C@]31C 2356390031 OOFQNMAUPKTGCD-MGFJVWCOSA-N 422.518 2.338 0 1 HEAF CC=CC=CC=C[C@H](O)C[C@H](OP(=O)(O)O)[C@](C)(O)C=C[C@H]1CC=CC(=O)O1 2356653954 MQLGXVOINDPKQT-MJQMVNBJSA-N 414.391 2.083 0 1 HEAF CCCc1cc(N2CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)n2ncnc2n1 4375080 FNUHJPBDKYCKJA-INIZCTEOSA-N 422.489 2.338 0 3 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2)CC1 5005330 LIUGYQKOHJGAPC-AWEZNQCLSA-N 404.536 2.315 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc3ccccc3n2)C1 61906274 OHWLNXVIPBFBCT-FQEVSTJZSA-N 403.504 2.333 0 3 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 622168 ALEXXDVDDISNDU-PKBNHJNXSA-N 404.503 2.352 0 1 HEAF O=C(O)COC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)[C@@H]3COc4ccccc4O3)[C@H](O)C[C@H]2C1 26143542 CYPQCCPQZVJCLD-MTFNLSHRSA-N 416.470 2.178 0 1 HEAF Oc1cc(OCCCCCOc2ccc(C3=NCCN3)c(O)c2)ccc1C1=NCCN1 40429694 UCSZBTWGZXCXMM-UHFFFAOYSA-N 424.501 2.426 0 1 HEAF CN(C)c1cccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)c1 45317648 XRSUBCOWUUULOV-UHFFFAOYSA-N 404.470 2.401 0 1 HEAF O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)cn23)ccc1F)N1CCCNCC1 45388099 JOQPDHQMLCLVBV-UHFFFAOYSA-N 402.857 2.446 0 1 HEAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N)CC3)cn1 88260838 MBTLBBJLNASIOJ-VXKWHMMOSA-N 410.543 2.498 0 1 HEAF CC1(C)c2cc(OC[C@@H](O)[C@H](O)CO)ccc2C(=O)c2c1[nH]c1ccc(C#N)cc21 114801656 JZJWDNNUGSUNBR-RTBURBONSA-N 406.438 2.003 0 1 HEAF CC(C)S(=O)(=O)Nc1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1 149057538 YKBZQRXTJNNAKC-OAHLLOKOSA-N 415.523 2.218 0 1 HEAF N=c1[nH]c2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc-2c(Cl)[nH]1 586942408 FSCDXOCEWQLVAA-UHFFFAOYSA-N 421.697 2.198 0 1 HEAF COc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1F 587179778 GBYFUARUNGMEFB-UHFFFAOYSA-N 416.150 2.414 0 1 HEAF CCOC(=O)[C@@H]1C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](C(=O)OCC)CC1=O 587401911 ZQKZBDDTGIFBHH-HKZYLEAXSA-N 403.431 2.003 0 1 HEAF Cc1c(C(=O)Nc2ccc(F)cc2C(C)(C)O)cnn1-c1nc(=O)c2cccn2[nH]1 1857577143 HQDNVGIZIBSWFK-UHFFFAOYSA-N 410.409 2.136 0 1 HEAF CN(C)c1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1 1857602666 FUAOJZPZOKDADM-UHFFFAOYSA-N 424.574 2.327 0 1 HEAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1cccc(C)c1)N1C(=O)c3ccccc3NC(=O)[C@@H]21 12726642 LHKPYFDAWHFVHV-FCGDIQPGSA-N 403.438 2.134 0 3 HEAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 4039138 OQXDJCNLMWZFFE-FYYLOGMGSA-N 422.529 2.293 0 1 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCC2=CCCCC2)C1 5005224 PGBNEGUGFUYFOY-SFHVURJKSA-N 408.568 2.444 0 1 HEAF COc1cc2c(S(=O)(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)c[nH]c2cn1 28826961 LHMWTBKZSSXQOL-AWEZNQCLSA-N 414.487 2.107 0 1 HEAF CC(C)OC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29466451 FSFCSSRFPOSMBJ-SFHVURJKSA-N 403.475 2.425 0 1 HEAF C[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N[C@@H]1CCCCNC1=O 82083097 LGZXFPRXRSJEOE-KBXCAEBGSA-N 420.469 2.398 0 1 HEAF O[C@](Cc1cn(Cc2ccc(F)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84620152 VHSNBSYDZGJFBZ-HXUWFJFHSA-N 414.391 2.466 0 1 HEAF C[C@@H]1Cc2cc(S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2N1S(C)(=O)=O 95579810 RHNQYADGMATEGM-GFCCVEGCSA-N 409.485 2.001 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)NC[C@@H]1C 95690286 PXLHMJKVTIIEQJ-DOXZYTNZSA-N 406.527 2.310 0 1 HEAF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1 95900248 ZXIOEXCQTCPDNZ-XUAYLNFESA-N 402.491 2.336 0 1 HEAF O=C1[C@@H]2[C@@H]3CC[C@H]([C@@H]4CC[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 169365962 PJULOFHLHHETAD-KXXIFBCNSA-N 423.561 2.046 0 1 HEAF CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)C3=C(O)C(=O)N(C)C3)c2)cc1 219140119 PPWXLQLLGUCWJS-CQSZACIVSA-N 407.470 2.451 0 1 HEAF COc1cc(C)c2c(c1C=O)Oc1c(c(CO)c(O)c3c1[C@H](OC)OC3=O)OC2=O 238751474 TYPBTTCDWIAKJV-HXUWFJFHSA-N 416.338 2.154 0 1 HEAF Cn1nc(-c2nc3cncc(Cl)c3[nH]2)c(I)c1C(=O)O 587180083 LCUBGRFAXSFTJA-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3nccc(Cl)c3[nH]2)n1 587186525 WMPATXVVIYTCPI-UHFFFAOYSA-N 403.567 2.164 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1[C@@H](O)CN42 2356485505 JCWCJMDFKZQWQK-XAGPAVCYSA-N 403.475 2.060 0 1 HEAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@@H]1O 2356661912 UYABGBLEKDBAOL-LEKLXCGMSA-N 414.612 2.422 0 1 HEAF COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Cc3nonc3C)C2)c1 12298378 DZOKHLGXNPFBGX-INIZCTEOSA-N 400.479 2.264 0 1 HEAF CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@](C)(C[C@@H](O)C2=CC(=O)OC2)[C@@H]1C 15050298 SMXXBHJKHDZDPS-MBXJLBONSA-N 404.459 2.078 0 1 HEAF O=C(NC(=S)Nn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21)c1ccccc1 26580137 WYIDCFKILUQXQW-UHFFFAOYSA-N 409.254 2.255 0 1 HEAF COc1cc([C@]23OC[C@H](Cc4cc5c(cc42)OCO5)[C@H]3CO)cc(OC)c1OC 28220075 QJUAJRMLIMHQCQ-IATAILRESA-N 400.427 2.496 0 1 HEAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@H]([C@@H]21)N3S(=O)(=O)N1CCCCC1 34232217 PLIXCWFJAQYYCJ-HSALFYBXSA-N 419.547 2.088 0 1 HEAF C[C@@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccccc3)c(=O)n21 82211531 DXUDKYYDEHKVNQ-CQSZACIVSA-N 406.442 2.355 0 1 HEAF CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)c1 169294089 GPFBXSRBBLHNDU-IIDMSEBBSA-N 406.504 2.411 0 1 HEAF C=C1O[C@@H]2O[C@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H]2O1 254133273 LWLULDBWIUTAFQ-IQTKVYMNSA-N 404.630 2.015 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](C=C(CO)[C@]12O)CC(C)(C)[C@H]3O 257547166 SWVWDNGFQHDELB-BYCGNBQDSA-N 418.486 2.028 0 1 HEAF endogenous,in-man COC(=O)c1cc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2cn1 587128692 QJFABGQSRJXASS-UHFFFAOYSA-N 420.351 2.168 0 1 HEAF CCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)[C@H]2[C@@H]1C=NN2C 1911575714 HZHPBBMMMLWAJY-WGKZYWMGSA-N 400.523 2.194 0 1 HEAF NC(=O)[C@@H]1c2ccccc2CCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1 1911585805 SLWVDPCBVAAQJD-ICSRJNTNSA-N 424.501 2.355 0 1 HEAF CC1(C)C(=O)c2nc3ccccc3c(=O)n2[C@@H]2C[C@]3(O[C@]21O)C(=O)Nc1ccccc13 2356323282 BHSVORMFPXUPEG-ZGNKEGEESA-N 417.421 2.117 0 1 HEAF COC(=O)[C@@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1ccc(C)cc1 96020399 VMZKBHHRCFHYNE-FQEVSTJZSA-N 402.516 2.184 0 3 HEAF COCCOc1cc(C)c2c(c1C)[C@H](O)[C@H]([C@H](C)C(=O)N1CCN(C)CC1)CC2 20504608 XENMHGKYQJRZGQ-XWFZLUIHSA-N 404.551 2.335 0 1 HEAF biogenic CCCS(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccc(C(C)C)cc3)CO[C@H]21 25238309 VZFKJEFBJHQNCM-VSZNYVQBSA-N 412.508 2.223 0 1 HEAF biogenic C[C@@H]1CN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C2CCCC2)C[C@@H](C)O1 25463396 SIVXBDUZBDVVAN-VXGBXAGGSA-N 421.505 2.111 0 1 HEAF O=C(CNC(=O)c1coc(-c2ccc3ccccc3c2)n1)N[C@H]1CCCCNC1=O 82084824 AFGUQFMXDXOVBM-KRWDZBQOSA-N 406.442 2.010 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)c3cnccn3)C23CN(C(=O)CC)C3)cc1 95794339 ZGFDLKBTWVUNFX-UZEUNNHMSA-N 406.486 2.101 0 1 HEAF CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103148496 DTLPVPNJTOWXIU-HMEVTKFPSA-N 418.530 2.022 0 1 HEAF COc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2cc([C@H](C)O)cn2)n1 141748166 FCKKKNAYSFQITG-ZDUSSCGKSA-N 405.462 2.215 0 1 HEAF COc1ccc(C2(c3ccc(OC)cc3)N=C(N)N(CC3CCN(C)CC3)C2=O)cc1 218843502 PHZRLBVSRGEZTQ-UHFFFAOYSA-N 422.529 2.446 0 1 HEAF O=C(O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586945966 DYVBOLXHIYEFMB-CQSZACIVSA-N 401.444 2.385 0 1 HEAF O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2cc(Oc3ccc(Cl)nn3)ccc2n1 1772580847 MAGOCHCSQQWXCT-GFCCVEGCSA-N 418.862 2.387 0 1 HEAF Cc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)NC(C)(C)C(N)=O)cc2)cn1 1857572691 QJMVNOAJMZKRQT-UHFFFAOYSA-N 419.485 2.104 0 1 HEAF CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H](C3)N4C(=O)C3CC3)n2)cc1 1857600133 PGNNVAYXCHBCOZ-HDICACEKSA-N 406.490 2.169 0 1 HEAF CC1(C)C(=O)c2nc3ccccc3c(=O)n2[C@@H]2C[C@]3(O[C@@]21O)C(=O)Nc1ccccc13 2356323277 BHSVORMFPXUPEG-AVIJNYRZSA-N 417.421 2.117 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)Cc1ccccc1 61907790 VWAIYPYOVXPJJQ-LJQANCHMSA-N 408.426 2.003 0 3 HEAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NC[C@@H](O)CO)cc1 774434 SZGPDMIGSNJRBN-MRXNPFEDSA-N 412.442 2.499 0 1 HEAF CSCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4548126 ZHQHHXHOLHYOPV-HKUYNNGSSA-N 414.531 2.146 0 1 HEAF COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)[C@@H]1CCC(=O)N1)C2 11872221 ARJSVUYRWWQXIL-KXBFYZLASA-N 408.454 2.147 0 1 HEAF CN(C)CCNC(=O)c1ccc2c(c1)Oc1ccc(C(=O)NCCN(C)C)cc1O2 26637470 RFBXYHGVTHJJMX-UHFFFAOYSA-N 412.490 2.167 0 1 HEAF C[C@H]1COc2c(N3C[C@H](CNC4CC4)[C@@H](F)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 34323693 NODUMWNIHLSAIQ-MMPTUQATSA-N 419.428 2.319 0 1 HEAF O=C(O)c1cnc2c(c1O)c(=O)n(Cc1ccccc1)c(=O)n2Cc1ccccc1 40836476 KQNHCAKFEORJIJ-UHFFFAOYSA-N 403.394 2.059 0 1 HEAF COc1ccccc1-n1c(-c2ccccc2O)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 45291206 PGTBXJHDDHEWEA-UHFFFAOYSA-N 403.398 2.046 0 1 HEAF CCc1nc(C(=O)NCc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)cs1 82069757 SINGHJQYQHMNLY-HNNXBMFYSA-N 400.504 2.034 0 1 HEAF COC[C@@]1(C)O[C@@](C)(n2c(Br)nc3c(N)ncnc32)C(C)(C)[C@]1(C)O 95535527 VTVZMSJSOLWZMZ-OWCLPIDISA-N 414.304 2.056 0 1 HEAF COc1cc(OC)nc([C@@H](O)c2cc(Cl)ccc2NS(=O)(=O)C(F)F)n1 103176321 SUVOKNGAUUYRBI-LBPRGKRZSA-N 409.798 2.193 0 1 HEAF Cc1cc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)nc(C)n1 116822177 CSEMOFQEGNLVDE-HZPDHXFCSA-N 407.453 2.022 0 1 HEAF NC(=O)c1cc(N2CCOC[C@@H]2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142490200 BLUJYESVOGVXSE-INIZCTEOSA-N 424.432 2.371 0 1 HEAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CC[C@@H](O)C3)[C@H]21 299831630 RDLSULOPTIRHKK-QKUWSGOFSA-N 412.361 2.324 0 1 HEAF Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CC(=O)NC1CCCCCC1)C(=O)O 473150251 LOLPMGAIJIBOEU-GOSISDBHSA-N 412.490 2.499 0 1 HEAF COc1ccc(CNC(=O)C[C@H]2CCNC[C@@H]2Cc2cc(CN(C)C)on2)cc1 2356844041 NRUZIXGVYLNGOD-MSOLQXFVSA-N 400.523 2.220 0 1 HEAF COc1ccc(N2C(=S)N(Cc3cccs3)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1 2356855685 RSIKELATALDCSA-PNKHAZJDSA-N 416.524 2.407 0 1 HEAF CCOc1cc2cc(CO)c(CO)c(C3=CCN(CCOC)C(=O)C3)c2cc1OC 26650188 BHNBLHQTCQBDAU-UHFFFAOYSA-N 415.486 2.494 0 1 HEAF C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(O)ccc2n1 33820068 SJJRAIDETBSBKL-HNNXBMFYSA-N 403.438 2.496 0 1 HEAF COc1cc2c(cc1OC)[C@H](c1cccc(N)c1)N(C(=O)CN1CCOCC1)CC2 35034019 UYZMBXQKJCWLPQ-QHCPKHFHSA-N 411.502 2.092 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CC1)O2 95702167 SIJPZQDRGHZOCT-ZMJZJWSGSA-N 401.507 2.203 0 1 HEAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@H]34)cc2)c1 95795238 NGUJLHUNALQZKD-XPNTWCBSSA-N 423.513 2.451 0 1 HEAF Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2Nc2ccccc2)cc1 98082086 ZOCQLWCREPBITL-UHFFFAOYSA-N 421.482 2.332 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(C)c(C)nc4-n4nccn4)C[C@@H]32)n1 145586897 SHGQBCFNKNAGOO-HKUYNNGSSA-N 418.505 2.037 0 1 HEAF CN1CC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1 169362976 NHFFWJHSJOPKFU-DIFFPNOSSA-N 423.951 2.459 0 1 HEAF Cn1nc(Nc2nc(N[C@H](CO)C3CCOCC3)nc3n[nH]cc23)cc1C(C)(C)C 169702565 BTEOKQZZSSCBFW-CQSZACIVSA-N 414.514 2.327 0 1 HEAF O=S(=O)(C[C@]12[C@@H]3[C@@H]4[C@H]3[C@@H]3[C@H]1[C@H]2[C@]4(Br)C31OCCO1)c1ccccc1 195440073 LPJIMKSTCPWMPF-FSYRLYRKSA-N 409.301 2.089 0 1 HEAF C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NCC3(O)CCC3)c2cn1)c1ccccc1 261175768 UUEYSLQBZMVHTH-CYBMUJFWSA-N 408.462 2.485 0 1 HEAF CC(C)(C)OC(=O)N(Cc1nc2cccc(S(N)(=O)=O)c2[nH]1)C[C@@H]1CCCO1 587197833 VBPGZCWRCOLUDR-LBPRGKRZSA-N 410.496 2.126 0 1 HEAF [C-]#[N+]c1ccc(Oc2ccc(-c3nc(=N[C@@H](C)C(N)=O)cc(C(N)=O)[nH]3)cc2)cc1 1772585155 CXKAWOKHMYXIET-LBPRGKRZSA-N 402.414 2.293 0 1 HEAF CC=C1CN[C@H]2C[C@H]1[C@](COC(C)=O)(C(=O)OC)[C@]13CCO[C@@]21Nc1ccccc13 2356543673 QUJPMVSZRHRLJT-CQASOGEESA-N 412.486 2.127 0 1 HEAF C[C@@H]1C(=CC(=O)OCCN(C)C)CC[C@@H]2[C@@H]1C(=O)C[C@@H]1[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356574285 UKRGCJXIGJFLCC-BOXAUTMXSA-N 421.578 2.429 0 1 HEAF COc1cccc(OCc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)c1 12027473 DSHXBEBIFHDKHX-UHFFFAOYSA-N 411.414 2.453 0 3 HEAF COc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCc3cnccn3)C2)CC1 61969716 VIVSGUNTELTMOE-FQEVSTJZSA-N 409.534 2.231 0 3 HEAF COC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2C[C@@H](OC)C3)n1 13975731 NLXDPEKMLIRKRW-XJKSGUPXSA-N 413.453 2.388 0 1 HEAF COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H]1Cc1nc(C(=O)O)cc3c4cc(O)ccc4n(c13)[C@@H]2C 14414383 DJWXVEDJWPDUBQ-JKULAEFESA-N 424.409 2.348 0 1 HEAF biogenic Cc1ccc2c(c1)CO[P@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 25987384 XCQZHNHBKUHUEJ-GCXMKTDPSA-N 406.331 2.341 0 1 HEAF Cc1c(C)c2c(c(C)c1OC(=O)CCN)C[C@H](CCn1ccc(=O)c(O)c1C)O2 26992302 OUDRUHRERZKDOV-INIZCTEOSA-N 400.475 2.436 0 1 HEAF C[C@@H]1COc2c(N3CCC4(CC3)OCCO4)c(F)cc3c(=O)c(C(=O)O)cn1c23 29127033 HXXXRYRJUCRNJT-LLVKDONJSA-N 404.394 2.136 0 1 HEAF CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2C[C@@H]2c2ccccc2)CC1 29313601 QLXDWEQFRPEVDV-IHKRANBOSA-N 422.460 2.284 0 1 HEAF COC(=O)[C@H](C)N1C(=O)[C@@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45300736 LJNRQACXQCOXLE-WDEREUQCSA-N 416.405 2.245 0 1 HEAF Cn1c(C(=O)[C@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)nc2ccccc21 49021117 STTXDKYPMIFJCR-KRWDZBQOSA-N 422.489 2.314 0 1 HEAF COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@H](C)CN2 82211970 PHJHETAPPIWEQY-LLVKDONJSA-N 414.384 2.154 0 1 HEAF Cc1c(C(=O)NCCO)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CN)c12 118818957 WKSGGMPUUDWLLN-SNVBAGLBSA-N 419.482 2.331 0 1 HEAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)CCS4)c2)[C@H](O)[C@@H](O)[C@@H]1O 142259115 YCPINCFUKJAXRF-RQXATKFSSA-N 422.930 2.094 0 1 HEAF CCOC(=O)C1[C@@H]2CN(C(=O)c3ccc(N4CC(F)(F)C4)c(OCC4CC4)n3)C[C@@H]12 146371447 QUBCMLWXBHWMQO-ZIAGYGMSSA-N 421.444 2.207 0 1 HEAF CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(C(C)C)O[C@H]2[C@@]1(C)F 149969728 LZAMBKJSMJQLGV-GXQQGFSKSA-N 415.362 2.450 0 1 HEAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 587228209 IYKXLFZTGAITDT-UHFFFAOYSA-N 418.431 2.308 0 1 HEAF CCNC(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C 2356341311 LKICBSRVAFOFOL-AABGKKOBSA-N 406.571 2.241 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(CO)C[C@H](C)[C@@H](O3)[C@@H](O)C[C@H](C)C(=O)C[C@H]1OC2=O 2356714622 DDAHCKDQWUJWKG-ORZBTVFISA-N 410.507 2.436 0 1 HEAF CN1C[C@H](CN[C@H]2CN3CCN4CCC[C@H]4[C@@H]3O2)C=C2c3cccc4[nH]cc(c34)C[C@H]21 22038461 UDPQLCFGLBGHDF-IZKMSSHQSA-N 419.573 2.090 0 1 HEAF in-vitro CN(C)CC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95874071 NFWIPWDVLUFCCY-FIXSFTCYSA-N 408.546 2.061 0 1 HEAF NCCCCNCCCCNCc1cccc(CNCCCCNCCCCN)c1 103238950 DWIGPOPBDCFUJV-UHFFFAOYSA-N 420.690 2.083 0 1 HEAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(C)nc(C)cc4o3)NC(=O)NC1=O)C2 149262476 FMTFEFZJEIZTPJ-QFIPXVFZSA-N 420.425 2.144 0 1 HEAF CCCC[C@]12[C@H]3C[C@@H]4[C@H]5[C@H](C)/C(=C6\OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1[C@@H](O)CN42 238779584 JCWCJMDFKZQWQK-LKANGTMTSA-N 403.475 2.060 0 1 HEAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1 586935451 HDMNUZSABWWZBE-UHFFFAOYSA-N 416.356 2.151 0 1 HEAF O=C(N[C@@H](Cc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)O)OCc1ccccc1 587202548 JKTQQQNPOHXDBU-HNNXBMFYSA-N 401.350 2.322 0 1 HEAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3ccccn3)(c3nc[nH]n3)N12 962660403 HHXAKQUWMAKBOQ-YADHBBJMSA-N 400.442 2.138 0 1 HEAF CC1(C)O[C@@]2([C@H]3C[C@@H](Cc4ccc(=N)[nH]c4)C[C@@H](CO)C3)CC[C@H]1[C@@](N)(CCO)C2 2356731456 OCGMXCUROZSVPM-XJQXDNQDSA-N 417.594 2.489 0 1 HEAF Cc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)C[C@H]2C)c1 2940332 RKSMZQZHMREODG-XPMXXILHSA-N 407.514 2.229 0 1 HEAF O=C(CCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCN(c2ccc(F)cc2)CC1 4192370 APGRBDOWDOVVDE-LPTDTENNSA-N 411.477 2.062 0 1 HEAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCN(C)C)[C@@H]1c1cccs1 6875616 GWZUOHRVAPJCHX-MOPGFXCFSA-N 401.532 2.353 0 1 HEAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]23)c1 25168359 KMJYWJMOJZYLEH-QYZOEREBSA-N 424.526 2.241 0 1 HEAF biogenic CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCN4CCOCC4)ccc3N(C)[C@@H]12 26183451 PEXJCBBICKJGGT-IRLDBZIGSA-N 402.539 2.257 0 1 HEAF CN1CC[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)C[C@@H]21 28460256 FZAGJGLMIBDRKD-SGTLLEGYSA-N 424.432 2.069 0 1 HEAF COc1cc([C@H]2C3=C(Cc4cc5c(cc42)OCO5)[C@H](O)OC3=O)cc(OC)c1OC 28712879 JZUAMELITULWQG-WIYYLYMNSA-N 412.394 2.301 0 1 HEAF CS(=O)(=O)c1ccc([S@](=O)NCCCCCC(=O)Nc2ccccc2N)cc1 146358733 MCWQPSZEANCDQO-HHHXNRCGSA-N 423.560 2.484 0 1 HEAF Cc1cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc2c(C)n1 148031554 GENCJGAYYQDVKF-KRWDZBQOSA-N 415.501 2.305 0 1 HEAF CC(C)(C)OC(=O)N1CCN(C(=O)Nc2cnc3ccc(Cl)cn3c2=O)CC1 169313112 WGEQTSQPGKVXRX-UHFFFAOYSA-N 407.858 2.433 0 1 HEAF COC[C@@H]1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 261106234 HLXPYAHSGDXUCD-BRWVUGGUSA-N 421.567 2.251 0 1 HEAF CCN(CC)c1ccc(-c2nn(-c3nncc(O)n3)c(=O)c3ccccc23)c(O)c1 587664674 GTHIBPOESUJXET-UHFFFAOYSA-N 404.430 2.495 0 1 HEAF CN1CCN(C(=O)c2ccc(Nc3nnc(-c4cc(C(N)=O)cs4)o3)cc2)CC1 1857609515 CKPOQVKIGJDAKD-UHFFFAOYSA-N 412.475 2.028 0 1 HEAF CCOC(=O)[C@H]1O[N+]([O-])=C(c2ccccc2)[C@H]1c1cc(OC)c2c(c1OC)OCO2 1857745649 CIBLCYVOCKVBST-BEFAXECRSA-N 415.398 2.393 0 1 HEAF CC(C)NC(=O)NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O 2356319476 ITWQMAASQWYHKA-IHPCNDPISA-N 403.479 2.412 0 1 HEAF CC[C@]12CCCN3CC[C@]4(C(=Nc5cc(OC)c(O)cc54)[C@](O)(C(=O)OC)C1)[C@@H]32 2356452676 ZDQBRHSZJRTENQ-QESAQDPVSA-N 400.475 2.297 0 1 HEAF O=C(O)CCC(=O)O[C@@H]1CCCCCCCCC[C@H](CO)OC(=O)C=C[C@@H]1O 2356776289 VWUDIRRHACQVQE-IXDOHACOSA-N 400.468 2.109 0 1 HEAF Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2cc(COc3ccccc3)nn2)cc1 2356838953 MEXCOUMQRZEUCX-MLNNCEHLSA-N 420.469 2.303 0 1 HEAF O=C(N[C@H]1CN(Cc2ccc(CO)o2)CCC[C@@H]1O)c1ccc(OCC2CC2)cc1 2356850194 QAJRNZRGWDARDA-VXKWHMMOSA-N 414.502 2.316 0 1 HEAF Cc1cc2c(cc1C)-n1nnnc1[C@@H](N1CCN(c3ccccc3F)CC1)C(=O)N2 95604818 XGBCKYPVKSBOOA-LJQANCHMSA-N 407.453 2.234 0 3 HEAF CCc1ccc(C(=O)N[C@H]2CCCCN(CC(=O)Nc3cccc(CN)c3)C2=O)cc1 13588682 HXAIJJNEOJCEAB-NRFANRHFSA-N 422.529 2.457 0 1 HEAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1 13671659 AJURAEJVSNFUBV-FDCRZUCXSA-N 401.894 2.201 0 1 HEAF NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(C(=O)NCCc3ccncc3)c[nH]1)C(=O)N2 28708316 VYUCXCHYYRTQIX-WQRHYEAKSA-N 416.441 2.366 0 1 HEAF CC(=O)NC[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2N=C(c3ccccc3)O[C@@H]12 31871656 IJALMPVDHVOPOK-PCVBXPLGSA-N 408.454 2.218 0 1 HEAF NCc1ccc(CCCNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1 34804697 VZUNWWFNAKQICG-UHFFFAOYSA-N 411.527 2.326 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O 95688423 AQVJCVRFMZPTMV-VCBZYWHSSA-N 406.527 2.312 0 1 HEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1CC1CC1 95880420 GSGKHEYFOHIAOE-YXPKMTABSA-N 421.541 2.415 0 1 HEAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccco1 100406056 GWHLEQPYAKBEOB-QINHECLXSA-N 424.453 2.369 0 1 HEAF CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC(=O)[C@@H](Cc1cccs1)NC(=O)[C@@H](N)CC(=O)O 100796482 CJXZYZLVXBXXSU-QUKFZTRMSA-N 422.547 2.335 0 1 HEAF C[C@H]1CN2CCC[C@@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114193866 UNUTWQCSTBUZDD-LSDHHAIUSA-N 423.521 2.396 0 1 HEAF O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCNC[C@@H]1c1ccccc1 216381774 UBUYMKZIBKBLBF-OAQYLSRUSA-N 422.533 2.192 0 1 HEAF Cc1c(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)nnn1Cc1ccc(Cl)cc1 587074808 ZXZFRHNHVZVTHA-UHFFFAOYSA-N 402.867 2.479 0 1 HEAF CC(C)OC(=O)C1(c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)CC(F)(F)C1 587131496 KOHVVCXRZIATIJ-UHFFFAOYSA-N 401.435 2.432 0 1 HEAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)ncc(F)c2[nH]1 587180502 SHKQYVGIPNURIO-UHFFFAOYSA-N 421.557 2.454 0 1 HEAF COc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1F 587184894 GHBLREWUIYRIFO-UHFFFAOYSA-N 416.150 2.263 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)([C@@H](C)N1CCN(CCO)CC1)O2 587414699 UZHMQPPGOIYYNL-OPAMFIHVSA-N 415.559 2.498 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2ccnn2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587761810 WLTJFYVUZBEQMK-YPMLDQLKSA-N 424.270 2.497 0 1 HEAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12[C@H]1C=C[C@H]2C[C@@H]1C(=O)O 963140224 JHPWTTJZVRLSJI-GMLYPBJHSA-N 406.460 2.492 0 1 HEAF O=C1NC(=O)/C(=C/c2ccc(OC[C@@H](O)COC(=O)c3cccnc3)cc2)S1 1857747534 SFSYQRZAAZHPIH-MEFZMRIGSA-N 400.412 2.002 0 1 HEAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)C[C@H]12 206393496 DDKBRLPGTXEFKS-INIZCTEOSA-N 424.453 2.360 0 3 HEAF C[C@@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 28225873 HZNHAZTUWSJJHM-XLKFXECMSA-N 404.348 2.037 0 1 HEAF NS(=O)(=O)c1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)O)o2)cc1 28478292 JRQIFGAMLMGXKO-ATVHPVEESA-N 412.423 2.450 0 1 HEAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)ccc2Cl)cc1 38279961 NXYSNYOIJXOPQR-SSSFQFABSA-N 408.878 2.108 0 1 HEAF COc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12 84616887 LQSAWYFZVGSKOD-UHFFFAOYSA-N 406.494 2.404 0 1 HEAF COC(=O)[C@@H](CNCCc1ccc(OC)c(OC)c1)[C@@H](O)c1ccc2c(c1)OCO2 98082742 VLBJXOFIFFPPNL-KKSFZXQISA-N 417.458 2.087 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@H]3CCC[C@@H]3O)c2c1=O 115625053 GLDOJVZMUZHRBW-PXNSSMCTSA-N 421.501 2.157 0 1 HEAF COc1cc(CNC(=O)n2sc3ncccc3c2=O)ccc1OCCN(C)C 169711341 QSKCWNCYXQRWQM-UHFFFAOYSA-N 402.476 2.165 0 1 HEAF CO[C@H]1CCN(c2nc(=O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)[nH]2)C1 220597588 VFUWSHKJTLXYKG-SJORKVTESA-N 420.517 2.374 0 1 HEAF COc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(F)cn2)C3)n1 220718840 CFCHVDPOZYYMPD-BPUTZDHNSA-N 424.436 2.277 0 1 HEAF CC(C)[C@@]1(O)C(=O)Nc2cc(Nc3nc4c(-c5cnn(C)c5)nccn4n3)ccc21 220955204 XRIHVFZLYWJMPM-FQEVSTJZSA-N 404.434 2.064 0 1 HEAF COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2 474609475 QKGIBJUSTSXRKF-LBPRGKRZSA-N 412.471 2.413 0 1 HEAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C(N)=O)cc2[nH]1 586935968 KPVHKHKOLBVBJJ-OAHLLOKOSA-N 404.517 2.435 0 1 HEAF O=C([C@@H]1CCS(=O)(=O)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658031 IQOZUFYFKBYVTF-GFCCVEGCSA-N 404.394 2.417 0 1 HEAF Cc1ccccc1-n1cc(-c2ccc(NS(=O)(=O)c3cnc(O)nc3O)cc2)nn1 1857542259 RYLLEKLLARWFRL-UHFFFAOYSA-N 424.442 2.245 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NCc2ccccn2)C[C@H]1O 2356289480 WIQKPOMQLZJSFQ-BLKABHOGSA-N 408.477 2.368 0 1 HEAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NC[C@H](O)CO)c1 774480 WHKQARZCBSMBMD-INIZCTEOSA-N 412.442 2.499 0 1 HEAF O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccs1 13803111 CYKYNQSFAYHHEZ-SJORKVTESA-N 421.563 2.399 0 1 HEAF CN(C[C@H](O)CO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1 21289099 QSUNZQDMCQHQDO-ZDUSSCGKSA-N 404.268 2.320 0 1 HEAF Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(OCCN2CCCC2)nc1 72125013 UBAJSVZYTYHQSD-UHFFFAOYSA-N 422.411 2.244 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)N[C@H]3CCCCNC3=O)C2)co1 82069367 MJPLJEQOZVIMIP-AEFFLSMTSA-N 424.501 2.287 0 1 HEAF CC(C)[C@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3ccncc3)c2=O)N1 82206767 XDCLOJZCKJJNOA-QGZVFWFLSA-N 405.458 2.156 0 1 HEAF Nc1nc(Cl)c(-c2cc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 84634672 AEDRCFWZWAKEOU-IDMWTJEOSA-N 406.895 2.108 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 85723797 NPUVRWFJDAPMIA-IIHJLFQTSA-N 420.458 2.462 0 1 HEAF CC(C)(O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CC2)n1 95579184 RAEOZLURXVVRLY-VFRCNBKVSA-N 400.523 2.206 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO 95903283 XHDRGBQMMXWPPT-YESZJQIVSA-N 408.499 2.018 0 1 HEAF C[C@](O)(CNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O 146657993 CAEZETIJODSIKH-NRFANRHFSA-N 407.382 2.170 0 1 HEAF COC(=O)c1cc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2cn1 587024199 PXFWZNCTHUZQMP-UHFFFAOYSA-N 409.431 2.229 0 1 HEAF CC(=O)CC(=O)NCCNC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103013 CMKLQFBNYJWDFM-UHFFFAOYSA-N 415.449 2.200 0 1 HEAF O=C(c1ccc2nc(-c3ccc(Cl)nc3F)[nH]c2c1)N1CCN(CCO)CC1 587177948 IJSAYDLRDIQQOI-UHFFFAOYSA-N 403.845 2.168 0 1 HEAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCC5CCNCC5)ncnc43)C2)n1 1772655166 KGLQVHSLHDKNTQ-CALCHBBNSA-N 420.521 2.075 0 1 HEAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccccc2Cl)n1 2356288917 MTAANMMBWGONBI-ONCXSQPRSA-N 405.926 2.009 0 1 HEAF CC=C(CCNC)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C 2356296958 OYZUQFKMKLWDEQ-GOSISDBHSA-N 417.458 2.172 0 1 HEAF CO[C@]12C[C@@H]3[C@H](CC[C@]4(O)[C@](C)(CO)CC[C@H](OC(C)=O)[C@@]34C)[C@@H](C)C1=CC(=O)O2 2356395493 QMDBCTVCXFOMKQ-XKSWYIPXSA-N 422.518 2.340 0 1 HEAF C[C@]12CC[C@]3(O)[C@]4(C)COC(=O)[C@]4(C)[C@H](OC(=O)c4ccccc4)[C@]13CC(=O)O2 2356604480 WMVVVAYHDYFDNY-NUUSQOIHSA-N 400.427 2.012 0 1 HEAF COc1cccc2nc(C[C@H]3CN(S(=O)(=O)C(C)C)CC[C@@H]3CC(=O)O)[nH]c12 2356677426 CLKVTCPGVNBWNM-KGLIPLIRSA-N 409.508 2.265 0 1 HEAF Cc1ccc2nc(C[C@@H]3CN(C(=O)N4CCOCC4)CC[C@H]3CC(=O)O)[nH]c2c1 2356734368 JZQGGAIVVBDKAK-JKSUJKDBSA-N 400.479 2.279 0 1 HEAF CC=C(C)C(=O)O[C@H]1C[C@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356768568 SJEZOQSJEBVTFX-SSKFGXFMSA-N 418.442 2.382 0 1 HEAF CCOC(=O)[C@@H](OCC)[C@H]1CNC(=O)c2cc(Br)c(Br)n21 2356808070 YKHDCGNCQHQNEV-ZJUUUORDSA-N 424.089 2.266 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)CCc1ccccc1 61926473 MJFICYWHULZSLP-NRFANRHFSA-N 400.500 2.256 0 3 HEAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(Cl)cc1 146576897 AUCDSMSJNNVCGQ-UHFFFAOYSA-N 412.921 2.498 0 3 HEAF CCCc1cc(CN(C)C(=O)C[C@]2(c3ccccc3OC)CC(=O)N(C)C2=O)n[nH]1 14993658 FKZQDZBWNRVFOP-JOCHJYFZSA-N 412.490 2.046 0 1 HEAF Cc1c([C@H]2c3ccccc3S(=O)(=O)N2CCO)c2ccccc2n1CC(=O)O 49050229 OOPFBQUQSSTIFL-HXUWFJFHSA-N 400.456 2.120 0 1 HEAF Oc1ccc2c3c1O[C@H]1[C@H](OCCN=S)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 95549086 JWJRPPUYZVLUJO-KXIGMZGYSA-N 416.543 2.072 0 1 HEAF O=P(O)(O)C(Nc1ncnc2sc(-c3ccccc3)cc12)P(=O)(O)O 95605327 RKCFLTMAEZJQBB-UHFFFAOYSA-N 401.277 2.409 0 1 HEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C 95710905 GIMOKIYQERRXCK-FTRWYGJKSA-N 419.547 2.079 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO2 95892286 KAEFHXOWIKKRGO-QILLFSRXSA-N 419.478 2.162 0 1 HEAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1 95900253 ZXIOEXCQTCPDNZ-YZYYZOEUSA-N 402.491 2.336 0 1 HEAF C[C@@H](O)CNC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12 165323803 UEHKWTJSMNTTCC-PXAZEXFGSA-N 401.417 2.460 0 1 HEAF O=C(NC1CCOCC1)c1ccc(OCc2conc2[C@H]2CC[C@H](F)CN2)nc1 169685444 JDFHUAPQXFRPEE-DOTOQJQBSA-N 404.442 2.320 0 1 HEAF O[C@@](CSc1nnc(-c2ccncc2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F 299862120 JFBVGTFVVKDGGB-GOSISDBHSA-N 415.429 2.417 0 1 HEAF O=C(CNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)NCC(F)(F)F 1772577789 XPNMGPMMJXKVHV-HAQNSBGRSA-N 409.416 2.148 0 1 HEAF O=C1COc2ccc(CN3CCC(c4nnn5cnc6[nH]ccc6c45)CC3)cc2N1 1772620456 MLEBNVKKLBPPHJ-UHFFFAOYSA-N 403.446 2.316 0 1 HEAF COCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)[C@@H](C)O)ncc12 1772643314 NFBIPKUSMCWXRV-PIGZYNQJSA-N 403.414 2.366 0 1 HEAF COc1cccc(OC)c1O[C@@H]1CC[C@H](NC[C@@H]2COc3ccccc3O2)[C@H]1O 95607479 RYFUCNGARHQDEH-QKSJRXBFSA-N 401.459 2.404 0 1 HEAF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1 95900255 ZXIOEXCQTCPDNZ-AWGCWCAXSA-N 402.491 2.336 0 1 HEAF COC(=O)COC1CN(C(=O)c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)C1 144713658 UCFBXTJBHGCIMM-HXUWFJFHSA-N 421.371 2.479 0 1 HEAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](n4c(=O)[nH]c5ccccc54)C1)[C@@H](C3)C2 147399796 MVPPPVJZWOFADD-WEURYWQKSA-N 424.501 2.393 0 1 HEAF COc1cc2nc(N3CCN(C(=O)[C@H]4C[C@H]5C=C[C@@H]4C5)CC3)nc(N)c2cc1OC 169289708 BMYIHODBDZAJOJ-ZNMIVQPWSA-N 409.490 2.090 0 1 HEAF Cc1ccc(OC[C@H]2CN(c3ncnc4[nH]cc(-c5cnn(C)c5)c34)CCO2)cn1 224877957 UFGFEUGHLUNUTL-QGZVFWFLSA-N 405.462 2.346 0 1 HEAF O=c1c2cc(Br)c(Cl)cc2ncn1C[C@@]1(O)C[C@H]2NCCC[C@H]2O1 238746580 QXDBONVVXKCYJW-IIAWOOMASA-N 414.687 2.042 0 1 HEAF O=C(c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1)N1CCN(CCO)CC1 587088765 RBMFBQHFYSNTKH-OAHLLOKOSA-N 419.476 2.063 0 1 HEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccnc(Br)c2[nH]1 587227003 HEHJJZIMJNAOTC-UHFFFAOYSA-N 418.251 2.263 0 1 HEAF Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)cn3)no2)cc(NC(C)C)n1 653766330 NTYMKIALWWRFCA-ZDUSSCGKSA-N 411.422 2.205 0 1 HEAF Cc1ccccc1CN1CCN(c2cnn(CCCO)c(=O)c2Br)CC1 1857549287 FKJWTWUZUHEYSG-UHFFFAOYSA-N 421.339 2.019 0 1 HEAF O[C@@H]1[C@@H](NCc2ccncc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(-c2ccccc2)cn1 2356294301 AWTHFOCEQXDJCL-XNTOXWQXSA-N 412.877 2.414 0 1 HEAF CN1[C@H]2CCN(CC(C)(C)C)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccc(F)cc1 2356824266 GTZXPKFRJVPJLM-SVFBPWRDSA-N 418.557 2.141 0 1 HEAF C[C@H](c1ccon1)N(C)C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1 12429397 JTKRVAVQRZVPMJ-CQSZACIVSA-N 407.492 2.311 0 3 HEAF NCCC[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)Nc1ccc2ncccc2c1 5934158 LWUSGNJKRYWEKE-UNMCSNQZSA-N 419.529 2.357 0 1 HEAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)[C@@H]1Cc2ccccc2O1 26989694 FWDLFXCIZVLKES-WXLZXBBWSA-N 402.487 2.466 0 1 HEAF CN1CCN(CC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1 34342189 ZDCHRCLWYNIDOA-UHFFFAOYSA-N 416.481 2.124 0 1 HEAF Cc1nc([C@@H](C)NC(=O)Cn2nnnc2CN2CCc3ccccc3C2)c(C)s1 39394775 USIQJJFEOUNUJY-CYBMUJFWSA-N 411.535 2.182 0 1 HEAF C[C@H](C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1 40424164 SFWBFMNNYUARAT-FZMZJTMJSA-N 424.387 2.411 0 1 HEAF CC(=O)N1CCN(c2nc(-c3ccc(F)c(C)n3)c(-c3ccc4ncnn4c3)[nH]2)CC1 40934804 GFLLKSLFGFQMPG-UHFFFAOYSA-N 420.452 2.297 0 1 HEAF COC(=N)c1c(Cl)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 49785203 IDJSIHWAYVGRSY-CGEWXTDFSA-N 409.653 2.185 0 1 HEAF O=C([C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1)N1CCNCC1 82085312 HFKWHDWZBNMPHE-MRXNPFEDSA-N 404.923 2.500 0 1 HEAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3cccnc3)ccc2S1(=O)=O 95716883 RKZAWSNVBKVBTN-GQIGUUNPSA-N 419.547 2.079 0 1 HEAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1 95893397 XGQIPERYCRRGOG-RYRKJORJSA-N 412.408 2.068 0 1 HEAF COc1cc(OC)nc([C@H](O)c2c(Cl)cccc2NS(=O)(=O)C(F)F)n1 103176315 VCXXVGYJVKCUCQ-GFCCVEGCSA-N 409.798 2.193 0 1 HEAF CC[C@@]1(/C=C(/O)C(=O)OC)CCCN2CC[C@]3(C(=O)Nc4cc(OC)c(O)cc43)[C@@H]21 238741676 VSRDFIMERYCSAX-SQTSCDNLSA-N 416.474 2.470 0 1 HEAF Cc1c(OS(=O)(=O)O)cn2ncnc(Oc3ccc4[nH]c(CO)cc4c3F)c12 299854272 XBMIUWGXYLUADZ-UHFFFAOYSA-N 408.367 2.124 0 1 HEAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccnc3[nH]2)C(C)C)cc1 586934803 AYZIEFAWSQUCBS-KRWDZBQOSA-N 401.492 2.270 0 1 HEAF CCN1C(=O)c2cc(OC)cc(OC)c2[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587438730 QVDZCKAJQOQBLJ-IQMFZBJNSA-N 423.421 2.358 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(CC(=O)O)C=C2[N+](=O)[O-])N1 587753986 XIELKDMCLSKWAR-XXFAHNHDSA-N 412.215 2.350 0 1 HEAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@H]1O 2356510993 UJRAYYXGAWWAFX-LNCWGUJFSA-N 402.601 2.232 0 1 HEAF CCN1CCN([C@@H](c2ccccc2F)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 19366794 DYNGVUSVZVHANJ-NRFANRHFSA-N 424.480 2.316 0 3 HEAF C[C@H]1CNc2c(NC(=O)CCc3cccnc3)c(=O)n(Cc3ccc(F)cc3)c(=O)n21 82212657 PRRWXRYWOMJZLB-AWEZNQCLSA-N 423.448 2.150 0 1 HEAF CC1=C[C@@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 100665412 NVXCKUGWJKKKMW-BQEPTVRSSA-N 409.482 2.198 0 1 HEAF Cc1nc(-c2nnc[nH]2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)CC(=O)N2 113195952 RBLRRVZXUXIHNG-UHFFFAOYSA-N 420.477 2.207 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(C)cccc4-n4nccn4)C[C@H]3C2)n1 116825101 LZBCUAJVFRLZRO-HDICACEKSA-N 403.490 2.191 0 1 HEAF CC(C)CC(C/C=C1\C[C@](CO)(COC(=O)C(C)(CO)CO)OC1=O)CC(C)C 169345985 AJGPKTWULSZUGH-BLJICVJPSA-N 414.539 2.223 0 1 HEAF Cc1nc(N2CCc3c(ccc(O)c3C=O)C2)sc1C(=O)NC1CCN(C)CC1 221062567 AEUAUWWOEKVAFP-UHFFFAOYSA-N 414.531 2.356 0 1 HEAF COCCn1cc(-c2ccc3[nH]nc(-c4cc(N5CCOCC5)ncn4)c3c2)cn1 225573569 COJPOAVUHSPEHI-UHFFFAOYSA-N 405.462 2.366 0 1 HEAF Nc1ncc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(-c2ccccc2Cl)n1 587060351 CFBDMZHQGRIFGD-UHFFFAOYSA-N 400.851 2.570 0 1 HEAF Cc1ccc(-n2cc(-c3ccccc3NS(=O)(=O)c3cnc(O)nc3O)nn2)cc1 1857593748 KHENXPBNJAOULQ-UHFFFAOYSA-N 424.442 2.245 0 1 HEAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CC=C[C@]([C@H](C)OC(C)=O)(C1)[C@H]23 2356404186 GFOLRCPJHAOOHC-FVGIQXBDSA-N 410.470 2.468 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCCN1[C@H]2[C@H]3[C@@H](C)C(=C1OC(=O)C(C)=C1OC)O4 2356417257 WAULTDWQPCNZBI-SGVRKOQESA-N 405.491 2.451 0 1 HEAF COc1c([C@@H]2OC[C@@]3(O)[C@H]2CO[C@@H]3Oc2ccc3c(c2)OCO3)ccc2c1OCO2 2356620383 PMYFBIKETRAFER-VNTYHLNVSA-N 416.382 2.007 0 1 HEAF CCCCC[C@@H]1Cc2c(C)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c2CO1 2356722822 QTGDWRXXCISJSC-NYMBGVKESA-N 410.507 2.237 0 1 HEAF CN(C)c1ccc([C@H]2C=C(c3c(O)n(C)c4ccccc4c3=O)NC(=O)NN2)cc1 3846606 HBXHUSOBEWXJQJ-MRXNPFEDSA-N 405.458 2.210 0 1 HEAF biogenic O=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2O)c(=O)c2ccccc12 13449098 ZXNVJKDLFFNVJV-UHFFFAOYSA-N 421.331 2.387 0 1 HEAF CCCCCCc1cnc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)nc1 28710418 VDKALBWTOBDCPU-CGTJXYLNSA-N 414.462 2.210 0 1 HEAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081254 HCVIWEMCVJPYOE-KGLIPLIRSA-N 416.503 2.040 0 1 HEAF CCN(C)C(=O)c1cnc(NCCOC)nc1-c1cc(OC)c(OC)c(OC)c1 82144974 YCAVATBAUOSEQB-UHFFFAOYSA-N 404.467 2.320 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)cc2)[C@@H]2CCCCN2)sc1CCO 84758289 YWQKDUVWKFLSQD-DOTOQJQBSA-N 420.510 2.064 0 1 HEAF COCCc1sc[n+](CCCc2cn(CCc3sc[n+](C)c3C)nn2)c1C 95595699 OJVWGCMIFDDGHB-UHFFFAOYSA-N 407.609 2.194 0 1 HEAF CCn1cc(CNC(=O)c2cc3c(C)nc(NC)nc3n(C3CCCC3)c2=O)cn1 116017150 HKEYODYWKVJZML-UHFFFAOYSA-N 409.494 2.403 0 1 HEAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2OC[C@H]2CCOC2)c2cc[nH]c2c1=O 146339457 NKOOGHIRLJDNDB-ZDUSSCGKSA-N 402.472 2.352 0 1 HEAF COc1cc(Br)c([C@H](N)c2nc3c(O)nc(S)nc3[nH]2)cc1OC 586976515 VMDDBCVGQIXAME-VIFPVBQESA-N 412.269 2.175 0 1 HEAF COc1cc2c(cc1OC)[C@]1(NCCc3ccc(O)cc31)C1(CCN(C)CC1)NC2 963351644 HWRDVQHVLVNZOB-DEOSSOPVSA-N 409.530 2.366 0 1 HEAF CC[C@H](O)[C@@H]1CCC[C@@H]2[C@H]3C(=CCCN12)OC(=C1OC(=O)C(CO)=C1OC)[C@H]3C 2356597729 SKRHLHLYXMJBNB-IJCAJFLPSA-N 405.491 2.212 0 1 HEAF C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@H]1O 2356720636 FOIFARVSUNWJFP-VLUNMRKSSA-N 414.612 2.376 0 1 HEAF O=C(NCCC(F)(F)F)C1=CN2CCN(Cc3ccc(F)cc3)C(=O)N=C2O1 205234797 TYKMDXPPYANPPH-UHFFFAOYSA-N 400.332 2.360 0 3 HEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)Cc2ccccc2)N(C(=O)c2ccco2)C1 4545964 LCOAMUQNUYIYMP-XUVXKRRUSA-N 414.502 2.399 0 1 HEAF O=C(O)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 26143765 LHJULDHVGVODJF-IBGZPJMESA-N 409.442 2.249 0 1 HEAF CCO[C@H]1CC[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 28755450 KYJDIEHLKHQFIJ-OSPICLMDSA-N 424.563 2.240 0 1 HEAF COc1ccc(C(=O)N[C@@H]2CO[C@H]3[C@@H](n4cc(-c5ccccc5)nn4)CO[C@@H]32)cc1 36365305 NLCDYQGPBIYMLS-MHTWAQMVSA-N 406.442 2.091 0 1 HEAF biogenic CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)cc2)CC1 64504010 AYKRTJKMMLFSOA-UHFFFAOYSA-N 417.517 2.175 0 1 HEAF Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCN2CCCC2)nc1 72125214 PLQSVDRLCXPXQD-UHFFFAOYSA-N 421.427 2.277 0 1 HEAF COc1ncc(-c2ccc3nc(N)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1 96921856 CCPJHMRMRYWHNJ-UHFFFAOYSA-N 414.422 2.322 0 1 HEAF NC(=O)c1cc(N2CCOC[C@H]2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142490439 BLUJYESVOGVXSE-MRXNPFEDSA-N 424.432 2.371 0 1 HEAF COc1ccc(F)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3C[C@H]2C)c1 473137646 YSYDUSCVGPEMLP-GFCCVEGCSA-N 410.467 2.372 0 1 HEAF CN(Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928760 JRYOBHDIVYBNIU-UHFFFAOYSA-N 413.908 2.441 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)[C@H](C)O)cc1 586934838 BHOVTFMOOKDDFZ-AYVTZFPOSA-N 415.393 2.389 0 1 HEAF O=C1CCc2cc3nc(C[C@@H](NC(=O)OCc4ccccc4)C(=O)O)[nH]c3cc2N1 587206883 OYINRJDNEWRQTF-QGZVFWFLSA-N 408.414 2.370 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)N1 587850835 SMUDLPZWTOUPTI-ZWJVITCESA-N 404.276 2.037 0 1 HEAF Cc1nc(N)c(-c2nc(C3CCN(C)CC3)nn2C)nc1-c1cnc2ccccn12 1772627846 MWQPICBYYQUVBW-UHFFFAOYSA-N 403.494 2.287 0 1 HEAF CC1(C)O[C@@]2([C@H]3C[C@@H](CC4=CN[C@@H](N)C=C4)C[C@@H](CO)C3)CC[C@H]1[C@](N)(CCO)C2 2356835178 KPGVUHFICMPKET-SFHRRPEUSA-N 419.610 2.157 0 1 HEAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@H]2[C@H]1O 2356867669 WULCZKQGLVVAHJ-HXSSGWAHSA-N 406.567 2.199 0 1 HEAF COCCN1CC[C@@H](CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 11936147 SWKHWVIEVZAMQJ-IBGZPJMESA-N 413.566 2.327 0 3 HEAF CCOC(=O)[C@H]1[C@H](c2ccc(Br)o2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4119229 FDOXBIKWMSZMKL-CFAJVAMVSA-N 417.252 2.208 0 1 HEAF CC(C)OC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29466448 FSFCSSRFPOSMBJ-GOSISDBHSA-N 403.475 2.425 0 1 HEAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC[C@@H]2CC(=O)NO2)cn1 169707485 RUSGJYRSLFLXRK-INIZCTEOSA-N 408.414 2.174 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@@H](C)O 299811521 CNEADBPJIPHAPD-SVVZHBSISA-N 403.475 2.060 0 1 HEAF Cc1oc2c(c1-c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)C(=O)CCC2 586903824 PIXPNFFTUIPADZ-UHFFFAOYSA-N 422.485 2.400 0 1 HEAF N=c1[nH]c2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc-2c(Cl)[nH]1 586950978 PCPUALSCIMZAPF-UHFFFAOYSA-N 421.914 2.303 0 1 HEAF CCS(=O)(=O)Nc1cccc(-c2cc(NS(=O)(=O)CC)c3nnc(C)n3c2)c1 1857600520 IWDXPRQIWIDSGH-UHFFFAOYSA-N 423.520 2.228 0 1 HEAF O=C(NCC1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@@H](O)C1)C1CCCC1 2356298406 BDLDDXANXJQYAM-GJZGRUSLSA-N 402.413 2.288 0 1 HEAF CCCCNC(=O)NCC(=O)NC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26498831 MJLVWHQLOVTJQU-XWKYNPEQSA-N 409.527 2.197 0 1 HEAF CN1c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2C(N)=NS1(=O)=O 26978860 FIQGDCNIHMCJNM-UHFFFAOYSA-N 401.398 2.489 0 1 HEAF O=c1c(O)c(CN2CCN(c3ccc(Cl)nn3)CC2)ccn1Cc1ccccc1 38737106 TXYBXEDSXGTMIV-UHFFFAOYSA-N 411.893 2.368 0 1 HEAF CCOC(=O)[C@@H](C)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45299906 FHRYYSIAHVWLAU-LLVKDONJSA-N 416.405 2.247 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4F)C(=O)[C@H]3[C@@H]3CCCN32)cc1 58539446 VNTJEIFFQJSQLH-MUGJNUQGSA-N 406.461 2.430 0 1 HEAF CCOC(=O)C1CCN(c2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)CC1 82129574 USHGHYPOKQCNNI-CYBMUJFWSA-N 418.494 2.219 0 1 HEAF COCC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3cc(F)ccc3F)C[C@@H]21 95894726 VUMKAXCAFCSXAP-NLWGTHIKSA-N 417.412 2.319 0 1 HEAF O=C(Nc1ccccn1)c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1 221394390 FSSUEUKVOOWRQQ-OAHLLOKOSA-N 419.489 2.444 0 1 HEAF O=S(=O)(NCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc2c(c1)OCCO2 586941055 CJUIHAQIWXNFGB-UHFFFAOYSA-N 417.340 2.369 0 1 HEAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1 586944822 WZRFRCUBLOTPJM-UHFFFAOYSA-N 417.472 2.014 0 1 HEAF CC(=O)C[C@@]1(CCN2C(=O)c3ccccc3C2=O)N[C@H](C(=O)O)Cc2cccc(F)c21 962900645 RZERCTPCOKDXHR-FDDCHVKYSA-N 424.428 2.285 0 1 HEAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(C=C(c3ccccc3)Nn3cnnc32)N1 963237210 WZKNFRYVYMONTP-AUSIDOKSSA-N 410.437 2.267 0 1 HEAF O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(Cc2ccccc2F)CC1 1772649908 KQKNWPGIFUWNBS-UHFFFAOYSA-N 417.506 2.178 0 1 HEAF CC(C)(O)CCNC(=O)c1cnc(-n2ccc3cncnc32)cc1NC1CCOCC1 1772657913 LBCJSRSOLOFEBD-UHFFFAOYSA-N 424.505 2.297 0 1 HEAF Cc1c(C(=O)N2CCC(c3ccc(F)nc3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857615871 WMWTZBHWJHBBKL-UHFFFAOYSA-N 421.436 2.071 0 1 HEAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@@H]2[C@@H]1C 2356313513 GDBIZSVVRVBMJM-UXDCMILCSA-N 420.550 2.486 0 1 HEAF Cc1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)c5ccco5)C4)nc2-3)cc1 104179511 YQBRBGZTGGHAFI-MRXNPFEDSA-N 418.457 2.436 0 3 HEAF CC1CCN(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)CC1 26977001 HTYSEWDSLZKUJF-NRFANRHFSA-N 418.563 2.336 0 1 HEAF Nc1ncc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C(=O)Nc1cccnc1 34232598 KEYFECUQJZMQPL-UHFFFAOYSA-N 424.486 2.158 0 1 HEAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cn[nH]c21 34375056 FSAGKWJBDZGRQB-UHFFFAOYSA-N 401.448 2.037 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3)N(CC)[C@@H]21 100104920 HPQODMBDERSWFI-OQCOYQAVSA-N 407.514 2.181 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@@H]1C)N1CC[C@H]3[C@@]41CC[C@@H](C)O 103015820 CNEADBPJIPHAPD-PXSRERRASA-N 403.475 2.060 0 1 HEAF NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccccc1OC(F)F 149319347 CQCPXFXCGALQJM-MDZDMXLPSA-N 404.416 2.348 0 1 HEAF CC(=O)O[C@@H]1C[C@@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)C(=O)C[C@H](C(C)=O)[C@@]12C 255239151 MWUAYUJZNPEJPS-PNPWQCGRSA-N 404.503 2.351 0 1 HEAF Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@H]4CC[C@H]3CN4c3ncccn3)nc21 653867750 KXDNFDRKJLVHTK-JKSUJKDBSA-N 407.522 2.429 0 1 HEAF COc1ccccc1-n1c(O)nc2c(C(N)=O)nc(-c3ccc(NC(C)=O)cc3)nc21 1857593420 NRHNFDHMCDXWLD-UHFFFAOYSA-N 418.413 2.254 0 1 HEAF COC(=O)c1ccc2nc(-c3ccc4nccn4c3)c(NCCN3CCOCC3)n2c1 1857617174 PTSSPPZJQCULTJ-UHFFFAOYSA-N 420.473 2.180 0 1 HEAF COC(=O)c1cc(=O)c2c(OC)cc(OC)cc2n1S(=O)(=O)c1ccc(C)cc1 1857757685 NJAYUZJAOVJVSN-UHFFFAOYSA-N 417.439 2.351 0 1 HEAF O=C(NCc1ccccc1)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccccn2)nn1 2356298657 RLUAFRWYEWQXAV-UFYCRDLUSA-N 402.502 2.367 0 1 HEAF Cc1c(F)c(N2CCNCC2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 27617820 NXOJOAXALLLORA-UHFFFAOYSA-N 418.375 2.219 0 1 HEAF Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCN(CCO)CC4)c3)cc12 45374444 IIKIUXHQFRRNPC-UHFFFAOYSA-N 421.497 2.166 0 1 HEAF COC(=O)Cn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82207409 RWTJZPFXDKSWOU-INIZCTEOSA-N 406.527 2.406 0 1 HEAF CS(=O)(=O)NCC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1 141232583 ZYYYINHFZBZDKP-UHFFFAOYSA-N 405.549 2.446 0 1 HEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(C)nccc3[nH]2)cc1 586940368 NWWBJJGBIRNNGJ-KRWDZBQOSA-N 413.503 2.217 0 1 HEAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(O)nncc3[nH]2)cc1 586944129 LLIDZOXWPQGEOM-UHFFFAOYSA-N 401.473 2.308 0 1 HEAF CCOC(=O)Cc1ccc2nc([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1 586958628 KITLNYCZAPZXEE-LJQANCHMSA-N 403.460 2.137 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(CC(=O)O)C=C2[N+](=O)[O-])N1 587754614 ZHVNNZJBUTYAPU-XXFAHNHDSA-N 412.215 2.350 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)([C@H]1CN(C(=O)OC(C)(C)C)CCO1)NCC2 962929159 HAFQNNFHIINTCA-GCJKJVERSA-N 403.523 2.385 0 1 HEAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc4c(c3)B(O)OC4)ncc2Cl)c1 1911584401 OVAOFLCVOCUZMY-UHFFFAOYSA-N 421.653 2.381 0 1 HEAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4cccc(OC)n4)C[C@@H]3F)[nH]c2c1 2356721833 PLGNFLQSYHQSAX-MAUKXSAKSA-N 414.437 2.492 0 1 HEAF COc1cc2c(cc1OC)[C@@H](C(=O)NCCN(C)C)[C@H](c1cccs1)N(C)C2=O 4760109 CTUVQGKZLKKYKX-MOPGFXCFSA-N 417.531 2.354 0 3 HEAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1 12479520 BRXWUASHSGZAME-MAUKXSAKSA-N 418.515 2.469 0 3 HEAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccccc2)cc(Cn2ccnc2)c1 13765901 DOUQUVSMHBZKHU-UHFFFAOYSA-N 413.499 2.470 0 1 HEAF CN(Cc1ccccc1)C(=O)N1CCN(C(=O)NCc2ccc(NC(=N)N)cc2)CC1 26380980 CWPVXFPPNTXUBS-UHFFFAOYSA-N 423.521 2.071 0 1 HEAF C[C@H](CCc1ccc2c(c1)OCO2)NC[C@H](O)c1ccc(O)c(C(=O)N(C)C)c1 26986129 VGHUGWWPTIFURX-KUHUBIRLSA-N 400.475 2.467 0 1 HEAF C[C@@H](COc1ccc2c(c1)NC(=O)CO2)NC[C@@H](O)COc1cccc2[nH]ccc12 28346599 WRLALEDDWSKGGQ-LSDHHAIUSA-N 411.458 2.296 0 1 HEAF O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1Cl 35818302 PPCRCDGKHOSSFZ-RCCFBDPRSA-N 422.934 2.146 0 1 HEAF O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)CS[C@H]1c1c[nH]c2ccccc12 73138637 VISNQTHYVTUQTR-NRFANRHFSA-N 420.450 2.069 0 1 HEAF O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccccc1 95677209 HHODKCKBDGVCKH-AABGKKOBSA-N 401.507 2.009 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95679704 VYEKVXCASKVJOQ-BXTJHSDWSA-N 403.523 2.471 0 1 HEAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1 95899685 REWDXWDTTIUYLK-WRGRXTPVSA-N 402.491 2.336 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95907380 WYRJXAPHTBDTBN-HOJAQTOUSA-N 424.563 2.021 0 1 HEAF CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCNCC2)c(=O)n4C)cn1 118541315 PWFKWGFNTXBANS-UHFFFAOYSA-N 403.490 2.336 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3C(F)F)c2)cn1 206150462 UTGAHEBFVPQOGI-MAUKXSAKSA-N 409.368 2.113 0 1 HEAF Cc1c(Cl)cc(C(C)(C)O)c2nc(CCc3nc(N4CCCC4)nn3C)nn12 210695644 KVAZLEJJHDMKFQ-UHFFFAOYSA-N 403.918 2.432 0 1 HEAF CN(Cc1nc2ccc(-n3cnnn3)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928688 IAPFRECKWALUPQ-UHFFFAOYSA-N 403.855 2.013 0 1 HEAF COc1ccc(Cc2nc3ccc(C)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956573 DFSNRHNINAVOIF-UHFFFAOYSA-N 401.488 2.492 0 1 HEAF C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587652784 JZHILQGXRJVMRC-PXAZEXFGSA-N 415.833 2.366 0 1 HEAF Cc1ccccc1-n1cc(-c2ccccc2NS(=O)(=O)c2cnc(O)nc2O)nn1 1857560897 XTZYPALNRUGTSS-UHFFFAOYSA-N 424.442 2.245 0 1 HEAF COc1ccccc1C(=O)N1CCN2[C@@H](CN(Cc3ccccc3)C[C@]2(C)CO)C1 2356303022 JWTMAURAQMLPGZ-GBXCKJPGSA-N 409.530 2.088 0 1 HEAF Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)N4CCOCC4)c(=O)n(C)c32)cc1 9526297 KEKMEYCLKBTFNR-UHFFFAOYSA-N 408.502 2.441 0 3 HEAF CCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1 36386478 JBIOYBMBWHWTAL-LHUKNYEISA-N 402.516 2.482 0 3 HEAF Nc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O 13641590 GJBLNUDSTOSOBO-UHFFFAOYSA-N 406.494 2.037 0 1 HEAF CO[C@]1(c2ccc3c(c2)OCO3)OC[C@@H]2[C@H](c3ccc4c(c3)OCO4)OC[C@]21O 39204713 IHPWPTVYOWMNJM-AKQDLLBKSA-N 400.383 2.092 0 1 HEAF biogenic CCN1CCC(N(C(=O)NCc2ccc(F)cc2)C2CCN(CCO)CC2)CC1 49068805 MTVMRLPCFIRIFT-UHFFFAOYSA-N 406.546 2.278 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95798414 RCFRLLHUURJRTE-FUPPJEDESA-N 405.498 2.436 0 1 HEAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1 95900251 ZXIOEXCQTCPDNZ-MDDDDHJVSA-N 402.491 2.336 0 1 HEAF Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N)CC3)n1 142889291 IMYFMUXCUAOMTJ-NHCUHLMSSA-N 410.543 2.498 0 1 HEAF NC(=O)c1cc([C@H](O)CO)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 147581264 WWYIKNRVLZFWDQ-OAHLLOKOSA-N 420.347 2.474 0 1 HEAF CC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccccc3S(=O)(=O)N2)C(=O)N1CCC1CC1 169719342 URAIMUIRDSJVJX-NVXWUHKLSA-N 403.504 2.251 0 1 HEAF COc1cccc(C(=O)N[C@H](CO)CCCCNC(=O)c2cccc(OC)c2O)c1 299859529 ICLRIKGYADWERB-INIZCTEOSA-N 416.474 2.100 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)O2 587409223 KWPHIECURILNMG-DIFFPNOSSA-N 404.444 2.035 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3c(C(N)=O)cnn3c2)N1 587798886 XHNDHYFNVOYRNR-AYVTZFPOSA-N 404.243 2.353 0 1 HEAF C[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C[C@@H](O)[C@H]1O 2356413453 BZHMTPJDQAFTNF-CVKBBFAXSA-N 400.383 2.149 0 1 HEAF CC1=C[C@H](CNC(=O)c2cncnc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 2356679486 AFINJYGILZNHKI-NSHGMRRFSA-N 400.523 2.310 0 1 HEAF NC(=O)CN(C(=O)c1ccccc1)C1(C(=O)Nc2ccc3c(c2)OCCO3)CCCC1 3615046 YIKZMKGRCVLHRY-UHFFFAOYSA-N 423.469 2.337 0 1 HEAF O=C1N[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1 25412535 UPADPZIYMLFHPP-HOTGVXAUSA-N 423.853 2.367 0 1 HEAF biogenic COc1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1 27209254 RGANIPXSJARHRV-SFHVURJKSA-N 417.506 2.346 0 1 HEAF CN(CCc1ccccc1)Cc1cn(C[C@@H](O)COC(=O)NCc2ccccc2)nn1 82151920 SWIIKUYLACGAIY-JOCHJYFZSA-N 423.517 2.240 0 1 HEAF Cc1ccc(C)c(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 145914860 DJHFGHZTRZUICE-PXNMLYILSA-N 418.461 2.108 0 1 HEAF CN1CCN(c2cncc(-c3c[nH]c4ccc(-c5nnc(N)s5)cc34)n2)CC1=O 204762858 PRHPCWAJDWRBJW-UHFFFAOYSA-N 406.475 2.004 0 1 HEAF Cc1cn(C)c2cccc(OCC(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c12 218920728 FQQVYCLWFXTPCF-HXUWFJFHSA-N 407.514 2.401 0 1 HEAF COc1cc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)ccc1OCC(=O)NC(C)C 587222427 ZHOAYQXGASHQKB-UHFFFAOYSA-N 419.459 2.389 0 1 HEAF CCOC(=O)c1c(NC(C)=O)sc2c1CCc1cc3c(O)nc(O)nc3nc1-2 587564385 RBWLDUMKZIPWGS-UHFFFAOYSA-N 400.416 2.398 0 1 HEAF COC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@@H]43 2356465775 GWQXRASFYLYGJN-SUHOFRIBSA-N 412.486 2.206 0 1 HEAF COc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCN3c3ncc(Cl)cc32)cc1 20465118 NACIVPUQFGYQCN-MRXNPFEDSA-N 400.866 2.375 0 3 HEAF O=C(CCCn1cncn1)N1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 61969733 NSSYWWWEIDXMGH-GOSISDBHSA-N 400.502 2.011 0 3 HEAF CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)c(=O)n2[nH]1 103695882 QADOEGBZYAGJBB-UHFFFAOYSA-N 401.492 2.358 0 3 HEAF COC(=O)[C@@H]1[C@@H](O)O[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@@H]21 14685262 FXRNMKCIMCLQAT-URVDHSQUSA-N 400.475 2.238 0 1 HEAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccco3)c2=O)CC1 25230862 FTPKWONYYPZYRT-SJORKVTESA-N 424.501 2.124 0 1 HEAF biogenic O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccncc1 82206007 BBAHSUHGMKGWPY-IAGOWNOFSA-N 418.457 2.010 0 1 HEAF O=C(N[C@@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@H]1CO)c1cccnc1 95904136 TZMHVFDOGYXSSH-SBHAEUEKSA-N 413.522 2.449 0 1 HEAF CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1 137880651 GAROFZIOOBCQQJ-BDHVOXNPSA-N 404.528 2.085 0 1 HEAF O=C([C@@H]1CCCN(c2ncc3[nH]c(C4(n5cc(F)cn5)CC4)nc3n2)C1)N1CCCC1 205304378 ZMFRFRINDJLXTL-CQSZACIVSA-N 424.484 2.065 0 1 HEAF O=C1NC(=O)[C@](CNC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)C2CC2)(C2CC2)N1 218055974 JHOUEQAOHDTLPY-KXBFYZLASA-N 409.408 2.379 0 1 HEAF Cn1ncc2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)cc21 218751960 SHFYYHYMUMQCLT-UHFFFAOYSA-N 404.470 2.050 0 1 HEAF C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NC[C@@H](O)C(F)F)c2cn1)c1ccccc1 219749453 FJRIMIPGJAWRKR-QMTHXVAHSA-N 418.404 2.196 0 1 HEAF CCOC(=O)[C@@H]1ON2O[C@@H](O[C@@H]3CCCC[C@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32 299816126 RWVCVKODZYXWHH-YGJNQFLQSA-N 417.458 2.480 0 1 HEAF CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc(S(N)(=O)=O)cc3[nH]2)C(F)(F)C1 587133139 YLPJXUCLMXWFIB-SNVBAGLBSA-N 402.423 2.180 0 1 HEAF O=S(=O)(O)c1ccc2nc(-c3cncc(I)c3)[nH]c2c1 587184322 IIXIPAIWOODENN-UHFFFAOYSA-N 401.185 2.476 0 1 HEAF CCS(=O)(=O)c1ccc2nc(-c3nccnc3I)[nH]c2c1 587186879 XWQOLACQIJOJPE-UHFFFAOYSA-N 414.228 2.418 0 1 HEAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CN1CCN(c2ncccn2)CC1 587873269 XBMFNNKXHYUQKQ-UHFFFAOYSA-N 410.453 2.340 0 1 HEAF C[C@H]1CN(C(=O)CN2C(=O)S/C(=C\c3nc4ccccc4n3C)C2=O)C[C@@H](C)O1 1772625696 HRDQXGDZMUMQMM-GQTRWRLGSA-N 414.487 2.245 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(CCc4ccccc4)CC3)n2)c1 1772629734 DHBQJNLFKSVFGB-UHFFFAOYSA-N 417.517 2.340 0 1 HEAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC(N)=O 1857763295 RYCHRJISOYAGJI-UHFFFAOYSA-N 405.524 2.221 0 1 HEAF O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCC[C@@H](C(=O)O)C3)cc1c2=O 1911572479 SPABJWKOIWCDAS-CYBMUJFWSA-N 407.401 2.366 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccc(O)cc43)[C@@H]2C[C@H]1C(=COC)C(=O)OC 2356331351 ZLAQEBYJLAMBCB-FNOAWNLGSA-N 400.475 2.406 0 1 HEAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(CO)nn(C)c3N(C)C(=O)C2)cc1 13743175 OMEXFAWWBTZCAB-UHFFFAOYSA-N 415.457 2.442 0 1 HEAF N[C@@H](Cc1nc2cc(Cl)ccc2n1CP(=O)(O)O)C(=O)OCc1ccccc1 13862702 YZXAPXLCDBCUAI-AWEZNQCLSA-N 423.793 2.438 0 1 HEAF CN([C@@H]1CCc2c(CC(=O)O)c3ccncc3n2C1)S(=O)(=O)c1ccc(F)cc1 66259137 YMLRDCWFYCGDMG-CQSZACIVSA-N 417.462 2.438 0 1 HEAF CN(C)CCOCCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081567 UHFYIERQHMXDSL-HNNXBMFYSA-N 421.519 2.377 0 1 HEAF O=C(CN1CCN(c2nn3cnnc3c3ccccc23)CC1)Nc1ccc(F)cc1 215913488 TZSDVMCRBYOAOJ-UHFFFAOYSA-N 405.437 2.177 0 1 HEAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(C(N)=O)cc2[nH]1 587129729 ZZNNKUGMJAHUQF-UHFFFAOYSA-N 404.352 2.086 0 1 HEAF O=C(O)C1=C2CCCN2C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587592924 ZKGPIFSYCIYGKD-XMSQKQJNSA-N 407.378 2.457 0 1 HEAF CN(C)S(=O)(=O)n1ccnc1[C@@H]1c2cccc(F)c2CCN1[C@H]1CCSC1 962718212 XSIPCDVHGBIDDZ-GUYCJALGSA-N 410.540 2.130 0 1 HEAF COc1cc(C[C@]2(O)C(=O)OC[C@H]2Cc2cc(OC)c(OC)c(OC)c2)ccc1O 2356410164 CMULELXVTIRWQI-IVZQSRNASA-N 418.442 2.116 0 1 HEAF CCOC(=O)C=C1CC[C@@H]2[C@H]([C@@H]1C)[C@H](O)C(=O)[C@@H]1[C@]2(C)CC[C@@H](O)[C@]1(C)C(=O)OC 2356414203 QWUDKWAFDOSXKJ-XEONZUPDSA-N 422.518 2.038 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(CO)C[C@H](C)[C@@H](O3)[C@H](O)C[C@@H](C)C(=O)C[C@H]1OC2=O 2356714621 DDAHCKDQWUJWKG-GRFAODKLSA-N 410.507 2.436 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1C(=COC)C(=O)OC 2356737294 IXWWTVSMMIIIFZ-PREVHVLTSA-N 400.475 2.406 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)c2ccc(OC)cc2)CC[C@]1(C)O 2356748839 XBIOUYYXSJHZFD-ZVDOUQERSA-N 418.515 2.226 0 1 HEAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NC[C@H](C)c2ccccc2)c1=O 13493128 YZWURRGBTOVYDU-HNNXBMFYSA-N 420.517 2.369 0 1 HEAF CCOC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C 13605893 UIPWEIRJCCJFFG-UHFFFAOYSA-N 414.506 2.322 0 1 HEAF O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cccnc2)no1 29043190 JTVJCAXXCZOXGL-UHFFFAOYSA-N 410.453 2.213 0 1 HEAF Nc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1 96283097 NMNMXZAMLXAEMU-UHFFFAOYSA-N 409.471 2.117 0 1 HEAF CS(=O)(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@@H]1C2c1ccc(Br)cc1 100088173 LWAKUSLQQFCJQL-VXGBXAGGSA-N 413.259 2.423 0 1 HEAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3C[C@@H]3CCCN3)ccc2[nH]1 141265364 IMOCUQOMPMIGDE-FPTDNZKUSA-N 421.457 2.142 0 1 HEAF CCCCc1ccc(Nc2nc(N)c3ccn([C@@H]4C[C@H](CO)[C@H](O)[C@H]4O)c3n2)cc1 253685698 HKUYFUJIZVTTMR-OAOYMFHYSA-N 411.506 2.375 0 1 HEAF COc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1F 587184537 BCENNZDOJOGLKW-UHFFFAOYSA-N 416.150 2.258 0 1 HEAF Cc1oc2cc(OC[C@@H](O)CSC(=S)N3CCN(C)CC3)ccc2c(=O)c1C 1772607947 UELHVLFESXXRMN-OAHLLOKOSA-N 422.572 2.415 0 1 HEAF CCCSc1nc(N2CCN(C)CC2)c2ncc(=O)n(Cc3ccco3)c2n1 1857649782 XILQUSMDDJPZAU-UHFFFAOYSA-N 400.508 2.082 0 1 HEAF CC(=O)O[C@@H]1[C@H](C)CC[C@@]2(O)[C@@]13OC(=O)C[C@@]2(C)C[C@]1(O)CC(C(C)C)=C(C)[C@@]31O 2356529765 RCVIUKOHDRNMAB-QLINCXBUSA-N 422.518 2.013 0 1 HEAF COc1ccc(CNC(=O)CN2C(=O)[C@@H]3CCCN3c3ncc(Cl)cc32)cc1 20465115 NACIVPUQFGYQCN-INIZCTEOSA-N 400.866 2.375 0 3 HEAF COc1ccc(-c2noc(C)c2C(=O)NC[C@H](O)CO)cc1OCc1ccccc1 776489 IDQVQCVDPDXODP-KRWDZBQOSA-N 412.442 2.321 0 1 HEAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 6020066 AHYHTSYNOHNUSH-IKLKHMQRSA-N 402.491 2.295 0 1 HEAF COc1ccccc1N(C(=O)c1ccco1)[C@@H]1CCN(CCn2cnnn2)C[C@@H]1C 26736251 YYBOYVIZMAMBAX-DLBZAZTESA-N 410.478 2.332 0 1 HEAF COCCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccccc2F)n1 82151962 YJPZODAQLHMWSB-UHFFFAOYSA-N 415.469 2.035 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)NC[C@@H]1C 95688600 BCEADABJMKBPCA-KHYOSLBOSA-N 406.527 2.310 0 1 HEAF O=S(=O)(NCC1CCN(Cc2ccc(OCCO)cc2)CC1)c1ccccc1 95784188 PDNUXNHMWOBSFF-UHFFFAOYSA-N 404.532 2.248 0 1 HEAF O=C(CN1CCOCC1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100107267 WWKNXMUQAJCLIU-JCVIRYEQSA-N 403.526 2.455 0 1 HEAF CNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1Cl 147700443 UEXLAKVJHRTSPE-UHFFFAOYSA-N 421.885 2.334 0 1 HEAF C[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(=O)O 224734392 XMVNACSFICSZTI-NSHDSACASA-N 416.434 2.283 0 1 HEAF CN(C)c1ncc(Cl)c(=Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)[nH]1 1857586534 ATUDLDZIMRMEEF-UHFFFAOYSA-N 404.902 2.176 0 1 HEAF CN1[C@H]2CC[C@@H]1[C@@H](CO)[C@@H](OC(=O)c1ccc(I)cc1)C2 13779948 RTUZIDPBKUPAOR-YJNKXOJESA-N 401.244 2.292 0 1 HEAF Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1 29043370 WWUPAYCKQAEOGW-UHFFFAOYSA-N 406.490 2.382 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN)co1 82074455 RBYXGDNJEPDGLJ-HXUWFJFHSA-N 423.469 2.467 0 1 HEAF COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3)[C@@H](CO)O2)nn1 95905454 HIHWXLFRYPXEJL-RCCFBDPRSA-N 423.901 2.198 0 1 HEAF Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cn2)cn1 96175460 SJUWQTQEQVEDFC-UHFFFAOYSA-N 416.445 2.409 0 1 HEAF Nc1[nH]cnc2c([C@@H]3N[C@H](CSc4cccc5ccccc45)[C@@H](O)[C@@H]3O)cnc1-2 101008166 QDDGPXPANIZTBX-IXMYUCAJSA-N 407.499 2.172 0 1 HEAF Cc1nc([C@H](NC(=O)c2cnc(N3CC(F)(F)C3)c(OCC3CC3)n2)C2CC2)no1 207371532 GUSKDDGZTQEDCK-CQSZACIVSA-N 420.420 2.293 0 1 HEAF CCn1nc(C)c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cc21 223196820 FUQMXSOHLQMEBV-LSDHHAIUSA-N 409.498 2.074 0 1 HEAF O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](O)CC2)C1 261119157 JHOIOEADFLDOHZ-OKILXGFUSA-N 411.428 2.098 0 1 HEAF O=S(=O)(c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1)N1CCOCC1 586897997 FXEWQUBTYBDANW-UHFFFAOYSA-N 405.520 2.168 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccnn2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587759699 MADMNELBBYYUNF-MLCYQJTMSA-N 424.270 2.232 0 1 HEAF COC(=O)CN1C=C[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)c2cc(OC)ccc21 962916223 CDZZKXJSWMTNJZ-JTSKRJEESA-N 412.417 2.184 0 1 HEAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCc1ccco1 2356285986 FQUTZPXVJCSDQE-VJANTYMQSA-N 406.596 2.065 0 1 HEAF O[C@@H]1[C@@H](NCc2cc(-c3ccccc3)no2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356296323 LJUXIKTWJVWPHQ-ZRSRNVLSSA-N 402.838 2.007 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@@H](CO)[C@@]12O 2356564949 JUUSWGGXNLLISZ-COCQRREUSA-N 420.502 2.108 0 1 HEAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCOCCO 4152529 YKWFTYFWCWBROT-IEBWSBKVSA-N 404.488 2.364 0 1 HEAF CCO[C@H]1c2cc3cc(O)ccc3nc2-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC 27202361 IEHSZZKXDXOPSH-UNMCSNQZSA-N 408.410 2.320 0 1 HEAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(N)o1)C2 28261843 NTSXXMGGBZRLOK-IHNCAGORSA-N 422.485 2.048 0 1 HEAF C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1 36384140 PPUWBLVXEVMEGL-YESZJQIVSA-N 411.543 2.025 0 1 HEAF CN(O)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F 45367144 ROSKUTAZMURVPJ-UHFFFAOYSA-N 409.784 2.401 0 1 HEAF CCCCOC(=O)COC(=O)CN(C)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085783 RPWSNRGISWECKN-UHFFFAOYSA-N 418.402 2.029 0 1 HEAF CCS(=O)(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1ccc(F)cc1 95796255 ZAJITYGKPNYIKO-UXHICEINSA-N 404.507 2.190 0 1 HEAF Cc1cnc(C)c(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1 116826137 ZTJVMFAEMRPFSN-YJBOKZPZSA-N 407.453 2.164 0 1 HEAF O=S(=O)(C[C@]12[C@H]3[C@@H]4[C@@H]3[C@@]3(Br)[C@@H]1[C@@H]2[C@@H]4C31OCCO1)c1ccccc1 169309866 LPJIMKSTCPWMPF-BXQYZQJKSA-N 409.301 2.089 0 1 HEAF Cc1onc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](Nc2cc(=O)n(C)c4nccnc24)C3)c1C 169351710 LACCMWQRAUAHAD-QDMKHBRRSA-N 408.462 2.181 0 1 HEAF COCCCn1nc(F)c2ccc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 204352900 DULOZSBAWRRXCM-AUUYWEPGSA-N 404.486 2.252 0 1 HEAF O=C(NCc1ccc([S@](=O)c2cc(F)cc(F)c2)cn1)c1cnc2nccn2c1 223403249 IQEKELCVBWNPBY-LJAQVGFWSA-N 413.409 2.499 0 1 HEAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2nn(C(F)F)cc2c1 224406353 XYFCYFFJZRCQOI-WCQYABFASA-N 417.424 2.141 0 1 HEAF CCC[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@H]1C[C@@]2(C)CC[C@H]1C2(C)C 473135030 DXLYYZBSYPQQBL-DBPMHTNYSA-N 424.586 2.368 0 1 HEAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@@H]4COCCO4)[nH]c3c2)cc1 586911408 XUMYETLYQBYQSQ-OAHLLOKOSA-N 403.460 2.330 0 1 HEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCN1C(=O)C=CC1=O 587870247 ZDJQZQZQWAQNTQ-UHFFFAOYSA-N 408.336 2.318 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@H](C)C(=C6OC(=O)C(CO)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356561423 CKLSVRXBFWXLDE-WOXXVCHASA-N 403.475 2.062 0 1 HEAF COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4cccc(OC)n4)C[C@@H]3F)[nH]c2c1 2356721834 PLGNFLQSYHQSAX-YJBOKZPZSA-N 414.437 2.492 0 1 HEAF CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 36227530 CAQZKBGZHKAUSM-UHFFFAOYSA-N 406.479 2.414 0 3 HEAF C=C1O[C@H]2O[C@H](C)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H]2O1 1634819 LWLULDBWIUTAFQ-HDYLDQSBSA-N 404.630 2.015 0 1 HEAF Cn1c(=O)[nH]c(N2CCC(O)(Cc3ccccc3)CC2)c(Cc2ccccc2)c1=O 28707972 UDDQBFXTECOXMB-UHFFFAOYSA-N 405.498 2.238 0 1 HEAF O=C1CS(=O)(=O)[C@@H](c2ccc(F)c(Br)c2)N1CCc1ccccn1 28819496 LZDOLKAKSWKCJL-INIZCTEOSA-N 413.268 2.482 0 1 HEAF C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc4ccccc34)[C@H]2SC1 29568429 UJPRBQUGPRQEIF-CRAIPNDOSA-N 400.481 2.368 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1 95796827 GMPJODBFNFLBBI-IQASVJPSSA-N 412.511 2.080 0 1 HEAF O=C(OC[C@H]1OCO[C@@H]1[C@H]1OCO[C@@H]1COC(=O)c1ccccc1)c1ccccc1 105182088 JNYZXFPYTPXNQZ-ZRNYENFQSA-N 414.410 2.183 0 1 HEAF CC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1 143646671 CDGWVADVWKHVNY-HNNXBMFYSA-N 405.499 2.049 0 1 HEAF CC(C)(C)N(CCC(N)=O)C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146193091 QUAJAGZEPNGQBL-UHFFFAOYSA-N 410.465 2.442 0 1 HEAF O=C(NC[C@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1)[C@@H]1COc2ncccc21 205626980 XXWWSCLZNBOIMM-HZPDHXFCSA-N 422.407 2.161 0 1 HEAF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255265927 SOGONHOGEFLVPE-MZRVKVJYSA-N 416.514 2.392 0 1 HEAF CCOC(=O)[C@@H](Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl 473082813 LIZHPAXYCBZWTR-OAHLLOKOSA-N 401.854 2.392 0 1 HEAF COC(=O)c1ccc([C@@]2(C3CNC3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963231600 NJHPLIBBPLFWLL-URXFXBBRSA-N 417.465 2.083 0 1 HEAF COc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)C[C@H]4C)cc3)CC2)cc1 8578312 KIGLPDJVEPXAAN-QGZVFWFLSA-N 420.513 2.447 0 3 HEAF CN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1 49054017 MWRVYQSMUIMRJB-UHFFFAOYSA-N 417.444 2.464 0 1 HEAF CC(C)N1CCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 72106998 QUSQFIPNDNBHNU-UHFFFAOYSA-N 422.485 2.066 0 1 HEAF CCc1nc(C(=O)NCc2ccc(C(=O)OCCOCCN(C)C)cc2)cs1 82069901 MOPCDMGLGXSVRA-UHFFFAOYSA-N 405.520 2.371 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@@H](C)NC[C@H]1C 95692452 UYCGUZMTEQILNL-LPMFXHHGSA-N 416.478 2.021 0 1 HEAF O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccc(OCCO)c2)CC1 95797772 JJEZDQWGPQVKEJ-UHFFFAOYSA-N 410.923 2.218 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C)C1 95867813 KLFBAQLYBKDDIQ-NRFANRHFSA-N 419.525 2.488 0 1 HEAF CCn1cc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)cn1 143046451 JRFGYWSBNKDLGZ-SFHVURJKSA-N 408.458 2.144 0 1 HEAF Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)nc(C)n1 169686794 IPRZXPRUTJAQOJ-OHHBCXFOSA-N 424.482 2.206 0 1 HEAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCCC(C)(C)C)C[C@H]3C[C@H]32)c2cnccc12 210588560 KVAYJJDJFXMKTG-OIISXLGYSA-N 411.506 2.176 0 1 HEAF Cc1cccc2nc([C@H](C)Nc3nc(N)nc(N)c3C#N)n(-c3cccnc3)c(=O)c12 221479593 SNRSHTHNVIZTLC-LBPRGKRZSA-N 413.445 2.088 0 1 HEAF COc1cnc(C(=O)Nc2ccc(Cl)c([C@]3(CF)N=C(N)O[C@H]4C[C@H]43)c2)cn1 226086685 ILNWOKQUHNCRBO-VZSAFFHGSA-N 405.817 2.289 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=C2C=C[C@](C)(O)[C@@H]21 238730851 GWKUMJYXLPVAEX-ALEKJJOASA-N 404.459 2.241 0 1 HEAF CCOc1ccc(S(=O)(=O)N(CC)CC)cc1-c1nnc2c(n1)c(C)nn2C 299835620 MCOABTLNFBDVFZ-UHFFFAOYSA-N 404.496 2.163 0 1 HEAF NC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1 586945481 GOIYDQPGVUPVNC-UHFFFAOYSA-N 402.457 2.462 0 1 HEAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(O)nc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240462 UDBIBXVTSIFJNR-OKAXRFMISA-N 405.455 2.319 0 1 HEAF C[C@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1 5005518 KLURMKGZDDMAEC-UONOGXRCSA-N 408.549 2.351 0 3 HEAF Cn1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cn1 11661554 OJDHMWHQSIRGBH-UHFFFAOYSA-N 408.462 2.435 0 3 HEAF O=C1CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1 33626852 KLNOABLUWQAKJS-ZONBSOLPSA-N 416.518 2.194 0 3 HEAF CC(=O)N[C@H]1CCN(c2ccc3[nH]c(=O)c(CSCc4ccccc4)nc3n2)C1 2500214 NYLKSZXDFJVBIM-INIZCTEOSA-N 409.515 2.466 0 1 HEAF Nc1nc(N2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)nc2nc(-c3ccco3)nn12 13585789 PPJDAMZDKYHOPV-IRXDYDNUSA-N 416.489 2.257 0 1 HEAF CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)c2cnccn2)c1=O 25209685 MBGUOYKGZWQUQK-CABCVRRESA-N 409.490 2.273 0 1 HEAF biogenic COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)C2CCCCC2)c1=O 25218046 KETACYPKINPFGD-WBVHZDCISA-N 401.507 2.349 0 1 HEAF biogenic Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cccn4)cc[nH]c3=O)nc12 29040941 GVSKDJITGDDWPR-UHFFFAOYSA-N 419.489 2.372 0 1 HEAF COc1cccc(CNc2nc(NC[C@@H](O)CO)nc3cc(OC)c(OC)cc23)c1 82126519 IZLREXYXOIHMMK-CQSZACIVSA-N 414.462 2.033 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C)[C@@H](C(=O)N[C@@H](C)c2ccccc2)[C@@H]1CO 95880998 KTPULZCGACHSDH-LULPTIKHSA-N 407.514 2.352 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@H]1CO 95903284 XHDRGBQMMXWPPT-ULQDDVLXSA-N 408.499 2.018 0 1 HEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(F)cc1 95903384 HLEVUUGCLHHQOW-ZCNNSNEGSA-N 419.497 2.148 0 1 HEAF CC(=O)O[C@]1(C)[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 238736224 XSNMFQOTAYCACP-JWGPCJDDSA-N 422.474 2.169 0 1 HEAF CC(C)OC(=O)N1CC[C@H](Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1 299820823 DVWVHROLZABXOW-KRWDZBQOSA-N 420.487 2.239 0 1 HEAF O=S(=O)(NCCc1nc2ccnc(Br)c2[nH]1)c1ccc(Cl)nc1 586942484 MNXIIAIZEBZTJK-UHFFFAOYSA-N 416.688 2.290 0 1 HEAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587763802 MQNAFHVLCARSAD-XTZNXHDOSA-N 424.270 2.497 0 1 HEAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn(-c3cncs3)c3ncc(F)cc13)C2 1772647870 ZFBNHIUWENLYRN-ZIAGYGMSSA-N 401.467 2.213 0 1 HEAF CN1C[C@H](CN[C@@H]2CN3CCN4CCC[C@@H]4[C@@H]3O2)C=C2c3cccc4[nH]cc(c34)C[C@H]21 2356347971 UDPQLCFGLBGHDF-OYUWHLSZSA-N 419.573 2.090 0 1 HEAF O=C(N[C@@H](COCc1ccccc1)C(=O)O)c1coc(-c2ccc3c(c2)OCO3)n1 82085884 CTNVULQZNYMURW-INIZCTEOSA-N 410.382 2.470 0 1 HEAF O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CC1 95666820 OBAXUYWVJXIAIN-GHTZIAJQSA-N 420.465 2.007 0 1 HEAF COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCCCC3)O[C@@H]2CO)c1 95677837 LPRUTVLBIHKZIS-IPMKNSEASA-N 405.495 2.128 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C)[C@@H]21 95881000 KTPULZCGACHSDH-JCTFCZHZSA-N 407.514 2.352 0 1 HEAF Cn1cnc2cc(-c3cccc(S(=O)(=O)NC4CC4)c3)nc(NC3CC3)c2c1=O 115626119 PKSBDRCMHVCHKS-UHFFFAOYSA-N 411.487 2.011 0 1 HEAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N)CC3)c1 167734773 MDJYSAAOZSBRQK-LEWJYISDSA-N 410.543 2.498 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc([C@H]3CCOC3)n2)cc1OC(F)F 653762409 YTTYRTLULHUETA-DRZSPHRISA-N 405.405 2.204 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccc(Cl)cc3)(c3ccc[nH]3)N2C(=O)[C@@H]2CCCN12 963216630 FNHOITIFAPRBIR-PNLZDCPESA-N 421.888 2.441 0 1 HEAF CC(C)C1CCN(C(=O)C2CCN(c3cc(N4CCOCC4)ncn3)CC2)CC1 1857541600 RPTPKSNPOFOREA-UHFFFAOYSA-N 401.555 2.424 0 1 HEAF Cc1ncc(NC(N)=O)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1 1857555490 IOHXJBGFFZCZGI-UHFFFAOYSA-N 413.478 2.337 0 1 HEAF C[C@H]1C[C@H](C)CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nonc34)C2)C1 3958416 SJFXYQJOUPXZJZ-SOUVJXGZSA-N 406.508 2.128 0 1 HEAF CC[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)NCCN1CCCC1 5433982 RTSBZCKDBBZENZ-OALUTQOASA-N 407.580 2.326 0 1 HEAF biogenic CC(=O)SCCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1 28827165 KAZDZCIFFONHMQ-INIZCTEOSA-N 410.517 2.025 0 1 HEAF O=C(O)CN1C(=O)[C@@H](N[C@@H](CSc2ccccc2)C(=O)O)CCc2ccccc21 29337407 ZXTSTZUERUGEPU-IRXDYDNUSA-N 414.483 2.254 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@@H](Cc1cccs1)NC(=O)[C@@H](N)CC(=O)O 29404325 CJXZYZLVXBXXSU-MTBGKXCSSA-N 422.547 2.335 0 1 HEAF COc1ccc([C@H]2C[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO 45259317 MRXKEWDMRDRUAD-PMPSAXMXSA-N 416.474 2.250 0 1 HEAF C/C=C\C(=O)OC[C@@H](COC(=O)/C=C/C)Cn1cnc2c(NC)nc(Cl)nc21 299812612 VOWCBSDGDUKSBR-FEVCCXTRSA-N 407.858 2.376 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 587415322 ZZEWHDIDVDDBBW-CXLSYUOUSA-N 405.447 2.309 0 1 HEAF OC[C@@H](O)COc1ccc(-n2ncc3c(NCCc4ccccc4)ncnc32)cc1 621477902 YFGPBLDLLYAFFN-GOSISDBHSA-N 405.458 2.202 0 1 HEAF COc1cc(CC[C@@H](O)CC(=O)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O 2356777656 BASPATUFWCZXIF-IAGOWNOFSA-N 404.459 2.219 0 1 HEAF CCN(CC)C[C@H](C)CNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1ccnc1 3046196 OFKSATPCEULSNR-NQIIRXRSSA-N 411.550 2.498 0 3 HEAF CCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)N(C)C1CCCCC1 6949102 MRWXGNCOMZVBRB-UHFFFAOYSA-N 423.535 2.416 0 3 HEAF Cc1c(C(=O)N2CCCC[C@@H]2C)sc2ncn(CC(=O)N3CCCC3)c(=O)c12 2922670 TZTSPRZWRBHPBV-ZDUSSCGKSA-N 402.520 2.403 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2[C@H](C(=O)O)[C@@H](OC)[C@@H](O)C[C@H]2CN1CC3 7997940 JVHNBFFHWQQPLL-XMTSVBAGSA-N 400.475 2.192 0 1 HEAF O=C1N=C(O)C2(C(=O)N1)[C@H](c1ccc(F)cc1)NC(=O)N[C@@H]2c1ccc(F)cc1 17086893 WVWYPFYVXUOQKR-OKILXGFUSA-N 400.341 2.253 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C)C[C@H]1C 95679905 YEVUBWVNNWLLOW-SIFCLUCFSA-N 403.523 2.471 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NCCC)O2 95711145 RQDUJLIACPKPIX-BAUNICIFSA-N 418.538 2.386 0 1 HEAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1CC 95879443 BFUPSAPHBJUBDA-MMKMLUHNSA-N 413.493 2.164 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)N(CCc3ccccc3)[C@@H]21 100143185 BOAJGZQCXTZFHN-PVORMJKTSA-N 408.498 2.261 0 1 HEAF Cc1cc(N[C@@H]2CCN(C(=O)OC3[C@H]4CC5C[C@H]3CC(C(N)=O)(C5)C4)C2)nc(C)n1 101371231 DAWLFKQCVONEDS-WNCLLWDQSA-N 413.522 2.396 0 1 HEAF CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(C)c(C)nc13)C2=O 205417273 YRCHSLILKMJEQM-AWEZNQCLSA-N 419.489 2.093 0 1 HEAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCC(=O)O 210437014 FBFZNZYSXBOYCU-UHFFFAOYSA-N 421.450 2.160 0 1 HEAF O=C1C[C@H](c2ccccc2)NCCCCN2C[C@@H](CN1)[C@H]([C@@H](O)c1ccccc1)C2=O 257540903 SHBCCFGHZDXOET-KOVSNXQUSA-N 421.541 2.426 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CC(N)=O)c1ccccc12 587768534 KQYUNBFRVQJUIE-APBUJDDRSA-N 418.266 2.198 0 1 HEAF COc1ccc(CN2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1 653808136 TZFYNMOZAYRWPT-UHFFFAOYSA-N 408.502 2.232 0 1 HEAF Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857591690 WLTJGMBUTJCVJJ-UHFFFAOYSA-N 419.485 2.289 0 1 HEAF COC(=O)c1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1 1857598916 JELWSTFXZUAMKI-FQEVSTJZSA-N 402.353 2.401 0 1 HEAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1 2356288676 JDFVUZSMALRAKW-VIZSFHNOSA-N 415.534 2.312 0 1 HEAF C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1 13478766 VKZYEAWPGSLJGW-TWBKGBRHSA-N 422.485 2.283 0 3 HEAF CC1(C)C[C@H](NC[C@H]2CCCO2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 764886 AEYMMMZUTLQUKR-QRQLOZEOSA-N 415.534 2.456 0 1 HEAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)C1 4045454 OZSAFCGCCAKFKL-LMNJBCLMSA-N 410.474 2.174 0 1 HEAF N[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)CC12CC2 28394453 YXLWQXANAZUVDH-IBGZPJMESA-N 409.417 2.461 0 1 HEAF CC(C)n1nc(C(=O)NCC2CCN(CCN3CCOCC3)CC2)c2ccccc21 95566156 FBLAGFCQEJQIFM-UHFFFAOYSA-N 413.566 2.391 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C)C[C@H]1C 95679901 YEVUBWVNNWLLOW-QEEYODRMSA-N 403.523 2.471 0 1 HEAF COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2CN1C 102898369 OGHSNMMKZUJAGI-AVBTWRTFSA-N 411.845 2.247 0 1 HEAF COc1ccc([C@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)OCO4)cc1OC 198345009 ZIVWFFXZRCQCCB-HXUWFJFHSA-N 411.410 2.188 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CN3CCOCC3)c2F)cn1 224576475 QCVSQVBFXVTTHT-OAHLLOKOSA-N 402.470 2.204 0 1 HEAF C[C@]12CC[C@@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255249290 NVZSFKNAUBITLK-JUVAUWENSA-N 418.530 2.184 0 1 HEAF CC(C)(C)C(=O)N1C[C@@H]2CCN(C(=O)C[C@@H](N)Cc3cc(F)c(F)cc3F)[C@H]2C1 261094143 FAWFCXIXFONRRV-YEWDVWPNSA-N 411.468 2.469 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587230099 FHXHHPNTXAJTFE-UHFFFAOYSA-N 422.445 2.092 0 1 HEAF COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 587455074 IIXVDHBZSVWJSE-ZKUKZWMHSA-N 418.442 2.209 0 1 HEAF Cc1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)n(C)n1 1772603607 BFNZIGAGWOZILF-DINDLPBHSA-N 406.537 2.329 0 1 HEAF COC(=O)C1=C(C)NC(c2nccs2)=N[C@]1(C)c1ccc(S(C)(=O)=O)cc1 1857552263 WJHJQIAIDUBRPM-GOSISDBHSA-N 405.501 2.259 0 1 HEAF O=C(c1ccccc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 206063768 PJRDENRWZGUCIE-LNLFQRSKSA-N 415.287 2.260 0 3 HEAF CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2N=C(c3ccccc3)O[C@@H]12 1650145 IJALMPVDHVOPOK-MDDNTDLKSA-N 408.454 2.218 0 1 HEAF Cc1nnc(SCC(=O)N2CCC(C(N)=O)CC2)c2nn(-c3ccccc3)c(C)c12 9224494 HWBHUPRWYNMMIV-UHFFFAOYSA-N 424.530 2.248 0 1 HEAF COc1cc([C@H]2c3cc4c(c(O)c3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1O 13816216 JGGWNGRBXJWAOC-GPNNCHTKSA-N 400.383 2.321 0 1 HEAF biogenic,in-vitro COc1ccc(C(=O)[C@]2(O)CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 14435967 OSOWDFHBVNSCBE-QPJICYPMSA-N 418.442 2.015 0 1 HEAF biogenic Cc1cc(COc2ccc(C(=O)N[C@@H](C)[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 28898168 RWKNBRIIHLUCGT-VBKZILBWSA-N 418.453 2.449 0 1 HEAF O=P(O)(O)C(Cc1ccc(Br)c(Br)c1)P(=O)(O)O 35049960 DWMWRXVPCNKVDT-UHFFFAOYSA-N 423.918 2.436 0 1 HEAF O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)CC1 40937568 DKWGAYFHMCUJEN-UHFFFAOYSA-N 405.501 2.085 0 1 HEAF CN1CCN(c2nc(NCCN3C(=O)CSC3=O)c3cc(Cl)ccc3n2)CC1 45336061 JCUJHXGSSHVHTO-UHFFFAOYSA-N 420.926 2.142 0 1 HEAF COC(=O)[C@H](Cc1ccccc1)N1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72124624 LFUIDCCBVMQKMF-FXAWDEMLSA-N 422.437 2.218 0 1 HEAF COc1c(N)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 73258608 WULZFARBIZLPAZ-HNNXBMFYSA-N 414.458 2.454 0 1 HEAF CN1CCN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1 96176126 XJYQXFOMCPXSMR-UHFFFAOYSA-N 402.300 2.251 0 1 HEAF O=C(NCc1ccc(S(=O)(=O)[C@@H]2CCCOC2)cc1)N1Cc2ccncc2C1 96283093 YADXVYOBJXXUFO-LJQANCHMSA-N 401.488 2.260 0 1 HEAF CCCCO[C@]1(OC)C(Br)=C[C@@](O)(CC(N)=O)C=C1Br 101684463 IKUMLOOFWYUABH-BETUJISGSA-N 413.106 2.324 0 1 HEAF Cn1cc(S(=O)(=O)NCc2cccc([C@]3(Cc4ccccc4)CCNC3)c2)cn1 114246996 FSONNASPZTXNNS-QFIPXVFZSA-N 410.543 2.372 0 1 HEAF COCCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O 142899374 FADZXDOIAZKGND-UHFFFAOYSA-N 411.458 2.162 0 1 HEAF C[C@@]1(c2cc(NC(=O)c3cnc(-n4ccnn4)cn3)ccc2F)C=CSC(N)=N1 147048032 XBSFBXNLSIOBOR-SFHVURJKSA-N 410.438 2.239 0 1 HEAF Cc1onc([C@H]2CC[C@H](F)CN2)c1COc1ccc(C(=O)NC(C)(C)CO)cn1 169685435 MIAIMIAKGNNYDJ-GOEBONIOSA-N 406.458 2.220 0 1 HEAF COCCN1CCN([C@H](CN2CCC(NC(=O)C(C)C)CC2)c2ccccc2)CC1 198338396 SEYFTNPUQPPIKT-HSZRJFAPSA-N 416.610 2.228 0 1 HEAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(O)nc(O)nc2[nH]1 586946465 QNBCPHCNWMZCDX-UHFFFAOYSA-N 409.474 2.033 0 1 HEAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 586946579 MHSDUBPTMNPGOY-AWEZNQCLSA-N 415.471 2.458 0 1 HEAF Cn1nc(C(F)(F)F)cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587118654 SYLBNQBYLJQYSW-UHFFFAOYSA-N 415.397 2.003 0 1 HEAF Cc1cc(-n2c(O)cc([C@H](CC(=O)O)C(=O)O)c2O)nn1Cc1ccccc1F 587945397 NVCDIIXNMJKOCK-ZDUSSCGKSA-N 403.366 2.224 0 1 HEAF CC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962906943 ROXHKJPCETXJPF-WLENULPWSA-N 424.428 2.141 0 1 HEAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCS(=O)(=O)C2)N1C(=O)c1ccccc1 963417290 QPNMNQVRYAWIOL-PGRDOPGGSA-N 424.478 2.333 0 1 HEAF COc1ccccc1C(=O)N1CCN2[C@@H](CN(Cc3ccccc3)C[C@@]2(C)CO)C1 2356303024 JWTMAURAQMLPGZ-RDPSFJRHSA-N 409.530 2.088 0 1 HEAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=C[C@@H]4CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@H]1OC(C)=O 2356394701 GOSUIVNRFQNSRC-WHOBSYSKSA-N 408.447 2.452 0 1 HEAF Cc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)nc1 4925450 KWLBNMLPHKMGTM-HNNXBMFYSA-N 405.505 2.336 0 3 HEAF C/C=C/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)/C=C/C)c3)=NO2)C[C@@H]1C(N)=O 13478754 JCIOSBJKCANRAO-BNGZYDQMSA-N 422.485 2.283 0 3 HEAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CC[C@@H]2CCN(Cc3ccccc3)C[C@H]21)C(C)C 199267173 DKLCGNXIAJOCCS-LRSLUSHPSA-N 414.594 2.234 0 3 HEAF CC[C@]1(C)O[C@]2(OC[C@H](CO)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 28522500 SPYVFEBIRQIAQN-YSSFQJQWSA-N 412.504 2.487 0 1 HEAF Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccnc(OCCN2CCCC2)c1 72124824 NAKDSQGFQVPYRM-UHFFFAOYSA-N 422.411 2.244 0 1 HEAF NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1 96927393 WKSNUVHVVMLMDY-UHFFFAOYSA-N 410.956 2.194 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C)c(N3C[C@@H](N)CCC3=O)n2)n1 216482284 ZDGGLAZWYAXWTN-INIZCTEOSA-N 414.473 2.343 0 1 HEAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(N)nc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587238331 CENIXUZOPKFYEI-KKRWKGTOSA-N 404.471 2.196 0 1 HEAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@H]2O)cc1 2356305332 GQIINMLUQKZVPO-OSGQAZFXSA-N 410.392 2.046 0 1 HEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 2356780611 FOQIKYGEURAXIR-HVWWHZNSSA-N 418.530 2.184 0 1 HEAF COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1 4111754 YCEWSESOGHHNAW-IAGOWNOFSA-N 423.579 2.246 0 3 HEAF COc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C2CCCCC2)cc1OC 61928731 JPRPFQGGWSMNBG-HXUWFJFHSA-N 424.519 2.080 0 3 HEAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O)N1CCN(c2ccc(F)cc2)CC1 4192395 HMWNJOLXMFNPBE-LPTDTENNSA-N 411.477 2.062 0 1 HEAF O=C(O)COc1ccc(-c2cc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1 13678994 CYXYUELSURRLLP-UHFFFAOYSA-N 409.442 2.442 0 1 HEAF N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1 40504271 ZNLJLXZVPJDUOT-IBGZPJMESA-N 404.474 2.235 0 1 HEAF COc1cc2nc(NCCCCO)nc(NCCCN3CCCC3=O)c2cc1OC 82131503 YXEGUQWKQFVSDQ-UHFFFAOYSA-N 417.510 2.256 0 1 HEAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)c1 95795236 NGUJLHUNALQZKD-QNWVGRARSA-N 423.513 2.451 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@@H]1CO 95903282 XHDRGBQMMXWPPT-IXDOHACOSA-N 408.499 2.018 0 1 HEAF CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1 96274115 OYJQBDOBRMEDSI-MRXNPFEDSA-N 408.502 2.396 0 1 HEAF COC(=O)[C@H](CNCCc1ccc(OC)c(OC)c1)[C@H](O)c1ccc2c(c1)OCO2 98082741 VLBJXOFIFFPPNL-IIBYNOLFSA-N 417.458 2.087 0 1 HEAF CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2cccc(Cl)c21 147066871 MRNBNIHICYBRAW-UHFFFAOYSA-N 402.882 2.127 0 1 HEAF CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12 207722150 ONSASRSKNWJKFW-YLJYHZDGSA-N 418.515 2.255 0 1 HEAF Nc1ncnc(N2CC[C@@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1ccccc1 219043657 VCUDPIDWGUKVBC-JOCHJYFZSA-N 424.455 2.342 0 1 HEAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1 221125130 AVXUTSUZKXQUAC-IUODEOHRSA-N 405.480 2.278 0 1 HEAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)o1 586931528 WVYXPTSCXOPSFY-UHFFFAOYSA-N 423.394 2.367 0 1 HEAF CN(C)C(=O)c1ccc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587201747 CCHDVRNQQQXAMN-KRWDZBQOSA-N 410.430 2.187 0 1 HEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587236123 SROXTXWGCCLPNG-CABCVRRESA-N 400.460 2.222 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1)O2 587409227 KWPHIECURILNMG-GTNSWQLSSA-N 404.444 2.035 0 1 HEAF CN(CC(=O)O)c1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587571483 LHBBHMGHWZGXBN-XLIONFOSSA-N 407.382 2.406 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NC[C@H](O)c2ccccc2)nc1 1772597337 FCXYKUHQYMSEML-KRWDZBQOSA-N 401.492 2.378 0 1 HEAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41CCCCO 2356781643 JAHUCJRURRJKRD-BQXXQXPGSA-N 403.475 2.062 0 1 HEAF CC1=CC[C@H](O)[C@H](O)C[C@@H]2C(=O)O[C@@]34C(=O)N[C@H](CC(C)C)[C@@H]3[C@@H](C)C(C)=C[C@@H]4[C@H]12 2356825944 HGTZECQHPGDRBK-HMDKJVOOSA-N 417.546 2.349 0 1 HEAF Cc1nc(N2CCOCC2)c2c(C)c(C(=O)N3CCC4(CC3)OCCO4)sc2n1 752890 IWGINMDJACGSNL-UHFFFAOYSA-N 418.519 2.124 0 1 HEAF Cc1cc(=O)n2nc(N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3)sc2n1 6807215 IERGMIVTPHCAGG-AWEZNQCLSA-N 403.895 2.398 0 1 HEAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 11525236 DJYUOQWBJWWJSV-FQEVSTJZSA-N 423.469 2.012 0 1 HEAF COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc2cc(C)oc(=O)c2c1O 13385066 MYFOFPHZNZXXJC-UHFFFAOYSA-N 400.339 2.244 0 1 HEAF biogenic C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 28021044 AHYHTSYNOHNUSH-RFZNHBKKSA-N 402.491 2.295 0 1 HEAF CNC(=O)CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818256 IYKXEZDMPFVJID-CYBMUJFWSA-N 416.890 2.317 0 1 HEAF CN1C(=O)N(C[C@@H](COc2ccc(-c3ccco3)cc2)N(O)C=O)C(=O)C1(C)C 29324943 WCKLNALJHKEBOA-HNNXBMFYSA-N 401.419 2.214 0 1 HEAF O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1nc(O)c2cc(Cl)ccc21 45498357 KNMKITUDPCFZJI-UHFFFAOYSA-N 421.862 2.105 0 1 HEAF O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)[C@@H]1C(=O)c1ccccc1 100308869 VTXMPPWYYXDANL-RTBURBONSA-N 412.511 2.422 0 1 HEAF CC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1 101770796 UNUQBTXKXDWKDF-SNVBAGLBSA-N 416.478 2.490 0 1 HEAF O=C(C[C@@]1(O)C(=O)Nc2ccc(O)cc21)c1ccc(I)cc1 103256307 AQGNSNYKMAMZSA-INIZCTEOSA-N 409.179 2.410 0 1 HEAF O=C(Cn1cnccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 139916610 URTFFBLBZSMIET-YZUZCNPQSA-N 418.497 2.279 0 1 HEAF CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@H]12 169303204 XNBIJYRQZOUYPD-QIJZPMMNSA-N 421.545 2.132 0 1 HEAF COc1cc(C)c2c(c1CO)Oc1c(c(C)c(OC)c3c1[C@H](O)OC3=O)OC2=O 238776768 VTBPPHZCAKTENY-HXUWFJFHSA-N 402.355 2.299 0 1 HEAF NC(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587002356 KCEOFDBAPPTXGV-UHFFFAOYSA-N 415.247 2.392 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(CCO)cc3[nH]2)c1 587231542 PEAPFIXWMPUVDQ-UHFFFAOYSA-N 410.474 2.045 0 1 HEAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cn(C)c(=O)n(C)c1=O 587859762 LNNSZMCCDXUKAJ-UHFFFAOYSA-N 423.256 2.342 0 1 HEAF CCc1ccccc1-c1nc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)co1 963206538 PQKQNDFPWCBGMT-CMKODMSKSA-N 417.469 2.474 0 1 HEAF COCCCn1cc(C)c2cnc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 1772650589 UDFOMAHHJAVFQC-IIBYNOLFSA-N 400.523 2.422 0 1 HEAF O=C(Cn1ccc2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20104433 BOOTVQUOVXQGQG-UHFFFAOYSA-N 405.454 2.075 0 3 HEAF CCC(=O)NC(NNS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)C(F)(F)F 1644564 ZAUUUQFEMMYOMK-UHFFFAOYSA-N 407.336 2.125 0 1 HEAF COCCCN[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 2491646 CABSVQAYVZJMGO-IBGZPJMESA-N 403.523 2.219 0 1 HEAF C=C1O[C@@H]2O[C@@H](C)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H]2O1 5848286 LWLULDBWIUTAFQ-KNIGECSGSA-N 404.630 2.015 0 1 HEAF NCCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1 13864527 GNABAVXBUDZPFZ-UHFFFAOYSA-N 414.531 2.341 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@H]2CCCCNC2=O)co1 82072814 HDSMZXNPJIRXIB-WMZOPIPTSA-N 410.474 2.040 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC1CCCC1)CC31CN(C)C1 95663941 OBHUJSLBLIIQBD-LJQANCHMSA-N 412.534 2.371 0 1 HEAF CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1 113230065 JOEHAYZBJLFFPV-UHFFFAOYSA-N 424.486 2.327 0 1 HEAF CO[C@H]1CN(C[C@@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 149591913 VPYTYXYRVSIIIX-MGPUTAFESA-N 424.469 2.484 0 1 HEAF O=C([C@H]1CCCO1)N1CCN(C[C@@H](NCc2ccccn2)c2ccc(F)cc2)CC1 198326615 NMRQLJITCWYPSY-FGZHOGPDSA-N 412.509 2.375 0 1 HEAF CCO[C@@H]1CC[C@@H]2CCCC[C@H]2[C@H]1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 253694670 KYJDIEHLKHQFIJ-YLLVBZOBSA-N 424.563 2.240 0 1 HEAF O=C1O/C(=C\c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c2ccccc21 586906042 HDRULUCWZYLDMX-PDGQHHTCSA-N 411.439 2.252 0 1 HEAF COC(=O)c1ccc(-n2c(OC)cc(C(=O)OC)c2OC)c(O[C@@H]2CCOC2)c1 587924639 GZFCWKCHZYVZLM-CYBMUJFWSA-N 405.403 2.235 0 1 HEAF O=C1C[C@@]2(N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccc(O)cc2O1 962646710 XAZSTLZDNJSVRU-KPZWWZAWSA-N 409.316 2.442 0 1 HEAF C[C@]1(c2cn(CC(=O)O)nn2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962964271 ZRIUPTCFNDIOCY-QGZVFWFLSA-N 410.396 2.296 0 1 HEAF Cc1ccccc1-n1cccc1[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224496 SCUYJPJBFHCXFR-IRFCIJBXSA-N 401.470 2.356 0 1 HEAF CC(=O)c1ccc(-n2c(=O)n3n(c2=O)[C@@H]2C(=CC3)C(C)(C)Oc3cc(O)ccc32)cc1 1772573759 JMHKHPMDGLMPQO-FQEVSTJZSA-N 419.437 2.409 0 1 HEAF CN(C)c1ccc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)cn1 1857540363 MWSSUBYQZDSKIA-SFHVURJKSA-N 424.427 2.347 0 1 HEAF NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl 1857574298 BMTAXVGCZUSPJX-UHFFFAOYSA-N 400.909 2.251 0 1 HEAF COc1cc(OC)c(-c2cn3ccc(N4CCN[C@H](CO)C4)cc3n2)cc1Cl 1857596615 LCLIQJHAMAVIEZ-ZDUSSCGKSA-N 402.882 2.442 0 1 HEAF Cc1cccnc1[C@@](O)(c1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2n1C 1857610543 BAAKOAYYGATHLF-NRFANRHFSA-N 408.483 2.208 0 1 HEAF O=c1cc(CO)oc2cc3c(c(O)c12)C[C@@H](O)[C@@](CO)(CC=Cc1ccccc1)O3 2356446938 SRIBZZUJAFWVFS-OFNKIYASSA-N 410.422 2.121 0 1 HEAF CC(C)[C@@H]1NC(=O)[C@@H](N)Cc2cn(c3ccccc23)C(=O)c2ccccc2NC1=O 2356477164 XTXKIFWLWZTQLN-PXNSSMCTSA-N 404.470 2.293 0 1 HEAF COC(=O)c1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCc2ccc(-c3ccccc3)cc2)nn1 2356819454 FBRSOLZQLQWAAU-YSFYHYPLSA-N 420.469 2.229 0 1 HEAF Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)CC(=O)O 6013515 RRRCOFGAVLHKQY-UHFFFAOYSA-N 417.892 2.186 0 3 HEAF CCN(CC)C[C@H](C)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 4676281 BFKISXYSRGTYFW-RTBURBONSA-N 409.596 2.490 0 1 HEAF CNC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 64539890 NNGIJAIMKCFFRP-INIZCTEOSA-N 412.925 2.338 0 1 HEAF O=C(c1ccncc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95796344 WQHAYWAKIXADAJ-YADHBBJMSA-N 407.514 2.163 0 1 HEAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCC3)[C@@H](CO)O2)nn1 95903567 KUYWOVKYSXLXIG-PLMTUMEDSA-N 414.506 2.169 0 1 HEAF CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](C(N)=O)(C3)C2 100075770 JILKXZHKHQLZHW-VCLCGLQBSA-N 423.517 2.221 0 1 HEAF Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCCNCC4)nc3[nH]2)ccn1 113145519 NUQHOJXVFHOPQP-UHFFFAOYSA-N 416.489 2.391 0 1 HEAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(O)nc(O)nc3[nH]2)C[C@@H]2CCCC[C@@H]21 586960056 MQLQBPLAELUHEX-UBHSHLNASA-N 415.475 2.459 0 1 HEAF NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nc1 587658062 JNCILOPRIHTATD-UHFFFAOYSA-N 414.393 2.373 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@](C)([C@@H]1CN(C(=O)OC(C)(C)C)CCO1)NCC2 962929160 HAFQNNFHIINTCA-PGRDOPGGSA-N 403.523 2.385 0 1 HEAF O=C(NCc1ncccc1F)c1cnn(C2CN(Cc3nc4ccccc4[nH]3)C2)c1 1857574345 MJBZPQJOEYXYMI-UHFFFAOYSA-N 405.437 2.280 0 1 HEAF CC=C(CNCC)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C 2356293400 MWIBBZYNXPVRKO-GOSISDBHSA-N 417.458 2.172 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2C[C@H](O)C(C)=C2[C@@H]2OC(=O)[C@H](C)[C@@H]12 2356437815 JALLHVCXIZTAFD-LHSKGERJSA-N 406.475 2.465 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2C[C@H](O)C(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@H]12 2356437816 JALLHVCXIZTAFD-MCIBYKKQSA-N 406.475 2.465 0 1 HEAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN(C)CCN(C)C)cc1 2356834533 KCDDISLAUDDFRP-SJBKTWHCSA-N 415.582 2.215 0 1 HEAF Cc1ccccc1-c1nnn(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 3412145 VGARZXOLYWJUPT-UHFFFAOYSA-N 411.487 2.316 0 3 HEAF CCN1CCN(C(=O)CCc2c(C)c3c(C)nn(-c4ccccc4)c3n(C)c2=O)CC1 21041935 HKBIVGLGZTVQHL-UHFFFAOYSA-N 421.545 2.438 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2ccccc2C(F)(F)F)C1 61908667 PUHAZBPKLYLHLY-INIZCTEOSA-N 406.426 2.414 0 3 HEAF O=C1CS(=O)(=O)[C@H](c2ccc(F)c(Br)c2)N1CCc1ccccn1 28819494 LZDOLKAKSWKCJL-MRXNPFEDSA-N 413.268 2.482 0 1 HEAF COc1ccc(C[C@H]2COC(=O)[C@@]2(O)Cc2ccc(OC)c(OC)c2)cc1OC 34239401 DIWXLTSDJGIRGY-KSFYIVLOSA-N 402.443 2.410 0 1 HEAF biogenic O=C(O)c1cn(-c2ccc(O)cc2)c2nc(N3C[C@@H]4CCCN[C@H]4C3)c(F)cc2c1=O 58543102 ZJZAEHUVMPXWTN-SGTLLEGYSA-N 424.432 2.117 0 1 HEAF COc1ccc(C[C@@H](C)NC[C@@H]2Oc3ccccc3O[C@@H]2C)cc1S(N)(=O)=O 66058807 QXNTWXQFMCUIBK-LPMFXHHGSA-N 406.504 2.092 0 1 HEAF O=C1NC[C@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21 71333430 UVQZFDXGVAIODZ-JOCHJYFZSA-N 403.442 2.232 0 1 HEAF Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NCC4CC4)c3n2)c1=O 169704295 CTGZXMASDOJLIY-QGZVFWFLSA-N 410.453 2.048 0 1 HEAF CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C 255213614 GRLPFWILTKZRMK-FWKMYINDSA-N 406.519 2.143 0 1 HEAF Nc1ncc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(-c2ccccc2Cl)n1 587060335 BCMJVCCPMOHZPF-UHFFFAOYSA-N 400.851 2.570 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(N)(=O)=O)(C(F)(F)F)N1 587708155 ZMNNVTMEIWDNLO-KSBSHMNSSA-N 405.211 2.169 0 1 HEAF COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2cnc[nH]2)[C@@]12C(=O)Nc1ccc(F)cc12 1772601454 KTOQRVIVXLXFFD-XLDJFRKUSA-N 414.437 2.446 0 1 HEAF N=c1[nH]c(=N)c2cc(NCc3ccc(CCNC(=O)c4ccncc4)cc3)ccc2[nH]1 1857762219 MNQVAOFJRFTSEN-UHFFFAOYSA-N 413.485 2.435 0 1 HEAF Cc1csc(NC(=O)[C@H]2CCC[C@@H](NC(=O)c3cccnc3)CN(C)C(=O)C2)n1 2356302036 KKTIOTKFTRAKAN-GOEBONIOSA-N 415.519 2.232 0 1 HEAF CCOC(=O)[C@@H](OCC)[C@@H]1CNC(=O)c2cc(Br)c(Br)n21 2356808068 YKHDCGNCQHQNEV-UWVGGRQHSA-N 424.089 2.266 0 1 HEAF Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccs3)C[C@@H]2C)c1 4734437 YEZMNVHAWKRRPT-INIZCTEOSA-N 407.561 2.462 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2ccc(C(F)(F)F)nc2C)C1 61902485 DWSGKVXAMOFCJN-INIZCTEOSA-N 421.441 2.117 0 3 HEAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NC[C@H](O)CO)c(OC)c1 777178 LHKBGHVMHKIRNI-LBPRGKRZSA-N 416.405 2.248 0 1 HEAF COc1cc(/C=C/C(=O)OC[C@@H](O)[C@@H](OC)c2ccc(O)c(OC)c2)ccc1O 15113050 IYGJNXKQEYRFJG-RHOTXWOOSA-N 404.415 2.420 0 1 HEAF biogenic,in-vitro C[C@H]1COc2c(N3CC[C@@]4(CCN(C)C4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 26377513 DHQPKBZHHIDWLS-LAJNKCICSA-N 401.438 2.324 0 1 HEAF CC(=O)CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27893072 GSDZYDNYBXDFJP-UHFFFAOYSA-N 401.438 2.273 0 1 HEAF CC(C)c1nn(C)c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12 40875756 MMFHEXODWCOMFW-UHFFFAOYSA-N 411.506 2.082 0 1 HEAF Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccn4)cc3)cc2n(C)c1=O 40881089 HESPWNZEAPUVKI-UHFFFAOYSA-N 405.414 2.376 0 1 HEAF C[C@H]1C[C@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 100665436 SNNCRIDWWYUSON-CUBDEEBUSA-N 411.498 2.278 0 1 HEAF OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CCC4)cc3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O 103253955 IZHPVQBSCBLDJU-NHTNDUFYSA-N 423.509 2.472 0 1 HEAF CC(C)(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2 167331860 KXNSLOZCKLJUJK-UHFFFAOYSA-N 406.490 2.475 0 1 HEAF COCCn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21 169706763 SNSZKJPBYIHUPY-UHFFFAOYSA-N 404.478 2.174 0 1 HEAF O=C(O)/C=C\C(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)/C=C\C(=O)O)ccc1-2 653790983 XNQMTHPYMQJKAW-SFECMWDFSA-N 406.350 2.057 0 1 HEAF CCOCc1cn(-c2cccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c2)nn1 1911580364 FTJMTVBXRSWBNE-UHFFFAOYSA-N 402.432 2.303 0 1 HEAF CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3cccc(C)n3)c21 49113222 RHUURABEIWKMSG-UHFFFAOYSA-N 410.526 2.282 0 1 HEAF CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]21 169303207 XNBIJYRQZOUYPD-QCFAMHMHSA-N 421.545 2.132 0 1 HEAF Cc1ncc(F)cc1[C@@H]1CCCN1c1ccn2ncc(C(=O)NC3(CO)CC3)c2n1 169704262 PZGCHNDBATUPDX-KRWDZBQOSA-N 410.453 2.168 0 1 HEAF C[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224813250 QUUYPWRDZKVBLX-LBPRGKRZSA-N 402.451 2.191 0 1 HEAF CN(Cc1nc2c(F)cnc(Br)c2[nH]1)S(=O)(=O)c1cccnc1 586929581 YLZPTEICXDOZGC-UHFFFAOYSA-N 400.233 2.075 0 1 HEAF CS(=O)(=O)N1CCC[C@H]1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661634 QAIKHGBVTBRGMH-KRWDZBQOSA-N 415.446 2.267 0 1 HEAF CCOc1ccc(-c2nn(-c3nnc(S)n3N)c(=O)c3ccccc23)cc1OCC 587669903 GVAVTYLUNKGQBV-UHFFFAOYSA-N 424.486 2.444 0 1 HEAF CC(C)(C)c1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccc3c(c2)OCO3)n1 2356418589 OKSDWBXRKAOEBB-WJFTUGDTSA-N 413.518 2.193 0 1 HEAF CC(=O)Nc1ccc2c(c1)nc1n2[C@H](CNS(=O)(=O)c2ccccc2)COC1 2356642711 RUIUBTZKQXVVCE-OAHLLOKOSA-N 400.460 2.045 0 1 HEAF C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1 4859006 VPEXBQDMDLLQHD-DNVCBOLYSA-N 423.560 2.417 0 3 HEAF CC[C@H](C)CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)Nc1c(C)cccc1C 263590899 BENLZODWWSMBGM-VBKZILBWSA-N 409.552 2.151 0 3 HEAF COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)[C@H]1CCC(=O)N1)C2 11872225 ARJSVUYRWWQXIL-HNAYVOBHSA-N 408.454 2.147 0 1 HEAF CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1 13833713 YQQXZFGMNDTHMS-MSOLQXFVSA-N 404.507 2.177 0 1 HEAF CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1OCc1ccccc1 14976485 DQVMJGSEMNFLNF-QWPXSNKBSA-N 417.527 2.120 0 1 HEAF Cc1cc([C@@H]2CCCN2C(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 35901747 NANWRBYQJLRLCC-SFHVURJKSA-N 420.473 2.153 0 1 HEAF COCC(=O)N1[C@@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3cc(F)ccc3F)C[C@@H]21 95894728 VUMKAXCAFCSXAP-CMKODMSKSA-N 417.412 2.319 0 1 HEAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO 104567483 LTWFYZZWPDOHRE-SJLPKXTDSA-N 421.563 2.092 0 1 HEAF CC(C)CS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 168996439 UBVVFSWHJMHBPY-CQSZACIVSA-N 400.508 2.492 0 1 HEAF Cc1c(C(=O)N2CCC3(CC2)C[C@H]3CNC(=O)N2Cc3ccncc3C2)cnn1C 225046753 CWEANAMMJQOLMQ-SFHVURJKSA-N 408.506 2.091 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(C)cnc(Cl)c3[nH]2)[C@H](C)O)cc1 586938229 PEGVEMJAHULWDX-IINYFYTJSA-N 410.883 2.329 0 1 HEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(Br)ncc2[nH]1 587226633 CYQAIPPLZJOGQW-UHFFFAOYSA-N 418.251 2.263 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)CC(=O)O)cc1F)O2 587386902 XKTOMEBZZINWTL-LJQANCHMSA-N 407.419 2.455 0 1 HEAF CN1N=C[C@H]2[C@@H]1C(O)=C(C(=O)NC13CC4CC(CC(C4)C1)C3)C(=O)N2CCCCF 1911585517 BIOJTCHYQKYJPQ-WGKZYWMGSA-N 418.513 2.144 0 1 HEAF NC(=O)C1CCN([C]2C=C(c3noc([C@H]4CCCN4Cc4ccco4)n3)C=CN2)CC1 2356826519 NVFQUNRFIAMCNH-GOSISDBHSA-N 423.497 2.187 0 1 HEAF CN(Cc1ccco1)C(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068347 RNWXVWOPMMYOMZ-CQSZACIVSA-N 406.489 2.096 0 1 HEAF CO[C@H]1[C@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@H](OCc2ccccc2)[C@H]1OC 27648810 PIZWMFCAHHZLPW-OFOKGCAXSA-N 412.479 2.101 0 1 HEAF CCNCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 27995654 ZSBHNAMMFVRBAT-DEOSSOPVSA-N 419.481 2.232 0 1 HEAF COc1ccc([C@@H](CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNC3)cc1 58502121 DYXWODXGLWRHBW-LJQANCHMSA-N 411.458 2.349 0 1 HEAF CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)cc1 101295224 SWKDNWUHHADZQN-UHFFFAOYSA-N 412.421 2.426 0 1 HEAF C[C@@H](CO)Nc1nccc(-c2ccn([C@@H](CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1 144789230 FWILVYHQSVJGFL-SGTLLEGYSA-N 418.856 2.472 0 1 HEAF COc1c([C@H]2OC[C@]3(O)[C@@H](Oc4ccc5c(c4)OCO5)OC[C@H]23)ccc2c1OCO2 238774550 PMYFBIKETRAFER-HYPSKJLKSA-N 416.382 2.007 0 1 HEAF Cn1nc(-c2nc3c(Cl)ccnc3[nH]2)c(I)c1C(=O)O 587179622 CMPJFDOGGBLXED-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF COC(=O)C[C@]1(c2cncnc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697823 BHQWVRMUFKOCBW-RHSMWYFYSA-N 413.327 2.040 0 1 HEAF CCOC(=O)CC[C@]1(CCC(=O)O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963237254 XBRBMJFAJGRKGP-UTKZUKDTSA-N 400.431 2.237 0 1 HEAF COC1CCC2(CC1)Cc1ccc(N3CCC(F)(F)C3)cc1[C@]21N[C@@H](N)N(C)C1=O 1772657413 PPDRNXAGGDENCV-KTAIPUEZSA-N 420.504 2.163 0 1 HEAF Cn1cc(C2[C@H]3CC4C[C@H]2CN(C4)C3)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21 1857540851 WDRXHDZPFLDCKI-KFQBCUIXSA-N 413.543 2.456 0 1 HEAF C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1 13589352 GTCWHEIFXOCMPS-CQSZACIVSA-N 417.485 2.013 0 1 HEAF O=C(O)[C@@H](O)[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O 13781073 FSTNIQHDAAZYDX-SIIHOXLZSA-N 423.289 2.499 0 1 HEAF N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1c(F)cc(F)cc1F 28820747 OQHRDSUVLLYQSD-SECBINFHSA-N 407.318 2.017 0 1 HEAF Cc1cccc([C@@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N(C)CCc2cccs2)c1 45338496 MNYVUMZYVJSDSO-XUVXKRRUSA-N 416.543 2.143 0 1 HEAF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COc1ccccc1)CC3 82196246 RGDBENNREKJJLY-UHFFFAOYSA-N 404.426 2.485 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)cc2F)[C@H]2CCCCN2)sc1CO 84669620 QOSLGJOEKGFZOZ-GDBMZVCRSA-N 424.473 2.160 0 1 HEAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccccc1 95676638 TXCGFGBWYOSXMX-PWRODBHTSA-N 414.477 2.213 0 1 HEAF O=C(C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1 95903405 IHBMFOVJFIORJJ-VAMGGRTRSA-N 421.513 2.372 0 1 HEAF CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n2[C@H]1c1ccccc1 96928410 SAKABWCIGZSSEV-LYDJUCFBSA-N 407.495 2.137 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCN2CCN(C)CC2)cc1 199942365 HXJGJUMJLVMARG-UHFFFAOYSA-N 405.568 2.018 0 1 HEAF CCN1N=C(C(=O)O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc3c(cc21)OCO3 587436715 UNIUKMQDFQZLAA-DMZKTXOQSA-N 422.393 2.347 0 1 HEAF CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c(Cl)cc1OCC(N)=O 962923207 QGEBPOSCHYQZBZ-IFXJQAMLSA-N 422.840 2.430 0 1 HEAF COc1cc([C@@H]2NCCc3nc4ccccn4c32)ccc1OCCN1CCOCC1 962981867 GJDPYFQKWMZIEG-QFIPXVFZSA-N 408.502 2.289 0 1 HEAF CN1[C@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1 2356866025 WDQJXJLCNREZMK-XPNTWCBSSA-N 412.578 2.289 0 1 HEAF Cc1noc(-c2nnc3c4c(c(OCc5cccc[n+]5[O-])nn23)C2CCC4CC2)n1 13580803 GMFUIVLIESEUHZ-UHFFFAOYSA-N 405.418 2.450 0 1 HEAF COc1cc2c(c(OC)c1OC)OC[C@@H](c1cc(O)c(OC)c(OC)c1O)[C@@H]2O 14616682 NBOVJURIMDHEEI-SMDDNHRTSA-N 408.403 2.350 0 1 HEAF biogenic N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F 14953117 JRLRAMRHJZSZIE-OXQOHEQNSA-N 419.447 2.324 0 1 HEAF C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c2ccccc12 28012303 VHIJLKHJZIMNHT-HOTGVXAUSA-N 406.486 2.150 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@]23CCOC3=O)OCO4)cc(OC)c1O 28099624 UGTGWCLMXQQQFN-YFVAEKQCSA-N 400.383 2.250 0 1 HEAF CNC(=O)c1ccc(O[C@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c(C)c1 45286588 LVHXMRNEIRAIDD-QZTJIDSGSA-N 423.513 2.495 0 1 HEAF COc1cc2[nH]c([S@@](=O)Cc3nccc(OC)c3OC)nc2cc1NC(C)=O 72173146 MSFTVVFJFDCIAF-MUUNZHRXSA-N 404.448 2.250 0 1 HEAF Cc1c(Cl)nc(N[C@H]2CC[C@H](N)CC2)c(=O)n1CC(=O)Nc1cccc(N)c1 299846165 XALDYNQMLXESJT-MQMHXKEQSA-N 404.902 2.108 0 1 HEAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(N)=O)cc4[nH]3)c2)o1 586923521 OSOXSLRCJCIWMF-UHFFFAOYSA-N 411.443 2.248 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Cl)nccc4[nH]3)cc2)CC1 586956377 IUDZMZKWIUZEIF-UHFFFAOYSA-N 419.894 2.131 0 1 HEAF Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@H](C(F)(F)F)C4)ccc23)cn1 1772619518 PUIAIYDBFPDZPF-SFHVURJKSA-N 419.407 2.497 0 1 HEAF CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@H](C(C)=O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356570810 WPNDRNNDZTUDEL-VDCANCLLSA-N 406.519 2.143 0 1 HEAF CCC(CC)[C@H](C(=O)NCc1ccccc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 199246002 BRBNGQIMJGZPRQ-NHCUHLMSSA-N 401.551 2.431 0 3 HEAF COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](O)[C@H]1OC 14685443 MDJQWFFIUHUJSB-KLDWOVKOSA-N 414.502 2.281 0 1 HEAF C[C@H]1OC(=O)c2c(O)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(Cl)c2[C@H]1O 31372606 BCZIFDALJWPHTK-YYFNMXAFSA-N 419.817 2.064 0 1 HEAF O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)CS[C@@H]1c1c[nH]c2ccccc12 73138636 VISNQTHYVTUQTR-OAQYLSRUSA-N 420.450 2.069 0 1 HEAF CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O 137852921 YEOLJZSUWHRCRO-BQFCYCMXSA-N 408.495 2.099 0 1 HEAF COC(=O)[C@H]1CC(=O)[C@H](C(=O)OC)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522869 IHVSELMXUIXQCU-MCFFVMPBSA-N 400.427 2.211 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3c(C(N)=O)cnn3c2)N1 587793191 KFIMXTCJEPRZMU-GLEZIHRCSA-N 404.243 2.353 0 1 HEAF COc1ccc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)nc1 1857564888 ORDXVDGCXKKGOP-KRWDZBQOSA-N 411.384 2.289 0 1 HEAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc(C4CC4)no3)CC2)N1 1857577869 OWJFDOWQHHOFPY-INIZCTEOSA-N 412.372 2.146 0 1 HEAF COC(=O)c1cc2nc(SCC(=O)Nc3cccc(C(N)=O)n3)[nH]c2cc1Cl 1857615749 OUELEKKMEWTHJZ-UHFFFAOYSA-N 419.850 2.228 0 1 HEAF COc1cc2c(cc1OC)[C@]1(Oc3c(ccc(OC)c3OC)[C@@]1(C)O)N(C=O)CC2 1911586568 ISIFDIITECFTMI-FGZHOGPDSA-N 415.442 2.188 0 1 HEAF CCOC(=O)C=C1CC[C@@H]2[C@H]([C@@H]1C)[C@H](O)C(=O)[C@H]1[C@](C)(C(=O)OC)[C@H](O)CC[C@]21C 2356414194 QWUDKWAFDOSXKJ-BUTBJUBESA-N 422.518 2.038 0 1 HEAF Cn1c(CCCNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]c1=N 2356837378 LJSJUMQRDYCKAB-UHFFFAOYSA-N 405.094 2.048 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O 40164224 COCMFMBNEAMQMA-KREOYVNCSA-N 424.578 2.420 0 1 HEAF endogenous,in-man C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@H](O)[C@H]1C[C@H]3O 40164251 WGGZRKVUOFMQHM-HPJHAEAHSA-N 424.578 2.420 0 1 HEAF endogenous,in-man COc1cc(C(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)cc(OC)c1OC 40818306 DSUAGLJMMIPSBT-UHFFFAOYSA-N 419.522 2.035 0 1 HEAF NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1 73196427 AUVYIYPXJRILLE-WCQYABFASA-N 414.833 2.316 0 1 HEAF CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)C[C@@H]1c1ccc(Cl)cc1 103220469 RMAHVJKWHRQYRW-LJQANCHMSA-N 410.865 2.407 0 1 HEAF Cc1ccc(-n2nc(C3CCNCC3)cc2NC(=O)c2cnn3cccnc23)cn1 145871667 VOKOJVVKSFMOTB-UHFFFAOYSA-N 402.462 2.338 0 1 HEAF O=c1nc(N2CCOCC2)[nH]c(NCCN2CCCC2)c1-c1ccc2ccccc2n1 205743304 BVYFXFJNUVVEPJ-UHFFFAOYSA-N 420.517 2.329 0 1 HEAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(C)CC2)c1 2356466203 WUZFLECBPDGKIK-GGPKGHCWSA-N 417.623 2.488 0 1 HEAF O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCSCC1 13796984 KKYNARPBLCWYRS-LBPRGKRZSA-N 409.562 2.135 0 1 HEAF O=C(O)CN1C(=O)[C@]2(CC(=O)N(CCc3ccccc3)C2=O)c2cc(Cl)ccc21 14976605 GCKMETBVGIPQGI-OAQYLSRUSA-N 412.829 2.011 0 1 HEAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)Cc2ccccc2)CC3)C(=O)O1 27419668 CPYFWXHEQJNKIP-QFIPXVFZSA-N 421.497 2.318 0 1 HEAF CN1C[C@@]2(C(=O)O)C(=O)[C@@](C(=O)O)(C1)[C@H](c1ccccc1)N(C)[C@@H]2c1ccccc1 36221434 UZTWOABUVUBPJK-BRNYJPRKSA-N 408.454 2.071 0 1 HEAF C[C@@H]1CNCCN1c1nc(Nc2ccncc2)nc(NC2Cc3ccccc3C2)n1 45300526 YTZLVGNNQRAUDS-OAHLLOKOSA-N 402.506 2.388 0 1 HEAF CN(CC(=O)OCC(C)(C)N(C)C)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085781 DOEKFXKRDFENLI-UHFFFAOYSA-N 403.435 2.026 0 1 HEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(Cc2ccccc2)C1)C1CCCCC1 82149068 OIKYOABFOPRPEZ-YYWHXJBOSA-N 400.567 2.050 0 1 HEAF O=C(NCc1ccc(F)cc1)c1c(C(F)(F)F)nn(C[C@@H]2CCCO2)c(=O)c1O 84727882 MAUCSYBHAPGELW-LBPRGKRZSA-N 415.343 2.216 0 1 HEAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95708980 YITMNDQIPQOVGR-ACASHQITSA-N 424.563 2.357 0 1 HEAF O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(NCCO)nc1C1CCCC1 101585225 RISVWPNEPKGDDF-KLJPAXQJSA-N 400.523 2.208 0 1 HEAF CCc1cccc([C@@H](O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F 103168497 MWDCUBZWQNTQDF-CQSZACIVSA-N 403.407 2.102 0 1 HEAF O=C(c1nn(Cc2ccccc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112930109 ZQBNNKFXAPXUSN-UHFFFAOYSA-N 423.494 2.358 0 1 HEAF NC(=O)c1cc(-c2ccc(CO)nc2)nc2c1[nH]c1cc(N3CCOCC3)ccc12 113196281 JNIXQRNUTZAHDO-UHFFFAOYSA-N 403.442 2.206 0 1 HEAF CN(C)CCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2ncn(C)c(=O)c12 115624347 DXMGHHMGYVPELM-UHFFFAOYSA-N 422.533 2.196 0 1 HEAF COc1ccnc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@@H]3C2)n1 116827909 VANHUDWGAHAKBW-HUUCEWRRSA-N 420.448 2.290 0 1 HEAF NC(=O)c1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 144381175 OCGYMKKBFGNOHO-QGZVFWFLSA-N 407.430 2.363 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)Cn3cccnc3=O)c2F)cn1 224558916 RUDKCSOHOAKHSX-CQSZACIVSA-N 411.437 2.129 0 1 HEAF Cc1ccc(CCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1N 587250886 REWOVJGRCNZTMO-UHFFFAOYSA-N 400.504 2.260 0 1 HEAF COc1ccc([C@]2(CNC(=O)CCC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587388124 WPIHICWNXNWIDC-JOCHJYFZSA-N 412.442 2.428 0 1 HEAF CC(C)CN1C(=O)NC(=O)[C@@H]2[C@H](C(=O)N[C@H](C)c3ccccn3)C[C@@H](C(C)C)N[C@@H]21 618014999 LFWYEDOWSMIJSE-QWXYKEQDSA-N 415.538 2.043 0 1 HEAF COc1cnc2ccc(=O)n(CCN3CCN(C(=O)Nc4ccccc4)CC3)c2c1 653810869 HDNBBLMDTZXPRB-UHFFFAOYSA-N 407.474 2.255 0 1 HEAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)Cc2ccccc2)c1 61897847 ANPWPNFPIPOGAX-QFIPXVFZSA-N 414.527 2.483 0 3 HEAF CC(C)C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819050 JSXUSWTTXWMCJW-MZLICYQSSA-N 424.497 2.177 0 1 HEAF COc1cc(C[C@H](CO)[C@H](CO)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14616699 FPHAWPUGHVPMPC-IYBDPMFKSA-N 418.442 2.163 0 1 HEAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@]23CCOC3=O)OCO4)cc(OC)c1O 28101538 UGTGWCLMXQQQFN-SLYNCCJLSA-N 400.383 2.250 0 1 HEAF O=C1[C@@H]2C=CC=C3C=CC=C([C@@H]32)N1CCNCCN1C(=O)C2=CC=CC3=CC=C[C@@H]1[C@@H]32 28713278 UMKWCXSWAIIWFP-JFTIXFDTSA-N 411.505 2.420 0 1 HEAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCN3C)nc1 34950170 HZQVAPYDBNSNKC-UHFFFAOYSA-N 421.500 2.173 0 1 HEAF COC[C@H](C)Nc1nc(-c2ccc(N3CCOCC3)cc2)cc2c1C(=O)N(C)CN2 115625155 BKGHHGOBOXVDFE-HNNXBMFYSA-N 411.506 2.487 0 1 HEAF O[C@@H](c1nccs1)[C@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1 146313421 YONMJOFOMQEUQP-KBXCAEBGSA-N 412.519 2.268 0 1 HEAF COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(F)(F)C5)c34)cnn2C)nc1 169697332 NGEJSIDXPCQKBW-UHFFFAOYSA-N 412.404 2.359 0 1 HEAF CN(C)c1cc(C(=O)O)nc2c(-c3cccc(F)c3O)nc(N3CCOCC3)nc12 169698809 MYHWGBIPCKGJLH-UHFFFAOYSA-N 413.409 2.137 0 1 HEAF N[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1 253805196 KHGASTLPNIZCGV-XBXGTLAGSA-N 410.444 2.064 0 1 HEAF Nc1[nH]cnc2c([C@@H]3N[C@H](CSc4cccc5ccccc45)[C@H](O)[C@H]3O)cnc1-2 299810867 QDDGPXPANIZTBX-UDDICAGYSA-N 407.499 2.172 0 1 HEAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ncc[nH]c-5n4)nc3n2)cn1 587130326 KVCJFHPXJZDBCI-UHFFFAOYSA-N 410.392 2.348 0 1 HEAF CCOC(=O)c1[nH]c2c(c1Br)CCc1cc3c(O)nc(O)nc3nc1-2 587367486 WSZSBXUDEMEGOT-UHFFFAOYSA-N 405.208 2.469 0 1 HEAF CCO[C@]1(C2=CC(=O)O[C@@H]2O)C[C@]2(C)[C@H](C)C[C@@H]3OC(=O)C4=CCC[C@]2(O1)[C@]43C 2356608712 TXZDIEFWSLOYAP-KSMVAQSQSA-N 404.459 2.378 0 1 HEAF COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NC(=O)NC2CCCCC2)cc1 2356860396 UEXDRAWBGIBPEU-NCXUSEDFSA-N 419.478 2.410 0 1 HEAF CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCN23)cc1 36386486 PMGVMAFZDMKANM-LHUKNYEISA-N 402.516 2.482 0 3 HEAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCC3)[C@@H](CO)O2)nn1 95903570 KUYWOVKYSXLXIG-DJPFJPOOSA-N 414.506 2.169 0 3 HEAF CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1 3008209 MLYFKZVTKYCGAC-MRXNPFEDSA-N 413.971 2.440 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 13783352 SYWHXTATXSMDSB-QYYQSERESA-N 422.493 2.445 0 1 HEAF Cc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1 25412528 OTOPOUATMCBRDS-DLBZAZTESA-N 403.435 2.022 0 1 HEAF biogenic COc1cc2nc(N3CCC(Nc4ccc(C(=O)O)cn4)CC3)nc(N)c2cc1OC 27524017 MIGCSJRTDVLJAG-UHFFFAOYSA-N 424.461 2.403 0 1 HEAF Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1 36124139 FJQPCZJPOCTEEK-QGZVFWFLSA-N 423.521 2.422 0 1 HEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCCC[C@@H]2C)cc1 73158848 PHCAYOSMYGAILI-RYQLBKOJSA-N 405.520 2.040 0 1 HEAF COC[C@@]1(C)O[C@@](C)(n2c(Br)nc3c(N)ncnc32)C(C)(C)[C@@]1(C)O 95535528 VTVZMSJSOLWZMZ-BZUAXINKSA-N 414.304 2.056 0 1 HEAF CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4cccc(O)c43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC 238784817 IXWWTVSMMIIIFZ-UKBVIRROSA-N 400.475 2.406 0 1 HEAF COc1ccc(Cc2nc3cccc(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956471 BIAAXZGNTBWWSF-UHFFFAOYSA-N 405.451 2.322 0 1 HEAF CS(=O)(=O)c1ccc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1 587207362 RMSYKYUNERCVOY-MRXNPFEDSA-N 417.443 2.409 0 1 HEAF CN(C)c1ccc(C(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356300101 AXQQAEZASFLQCZ-SBHAEUEKSA-N 402.608 2.242 0 1 HEAF CCOC(=O)[C@H](Cc1c(O)cc(C)c2c(O)c3c(cc12)[C@@H](O)CCC3=O)C(=O)OC 2356323186 JWHVHOHFMSBJIG-CABCVRRESA-N 416.426 2.464 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1cccs1 61926006 JDVBLRRGSWXGNK-KRWDZBQOSA-N 412.920 2.440 0 3 HEAF CC(C)NC(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1 28368530 WFQCJZNVJUZBFB-PMACEKPBSA-N 401.507 2.149 0 1 HEAF COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccn1)CCC3 68266866 JRKSQSWCFISGJK-UHFFFAOYSA-N 417.469 2.290 0 1 HEAF CC(C)n1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205610 GVRZFPDWAWLUEL-KRWDZBQOSA-N 405.458 2.275 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CC1)O2 95702162 SIJPZQDRGHZOCT-CPGCDUGISA-N 401.507 2.203 0 1 HEAF O=C(Cc1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCC1 95869217 SATOASHIZQNCGS-FYYLOGMGSA-N 419.525 2.382 0 1 HEAF COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3)[C@H](CO)O2)nn1 95905447 HIHWXLFRYPXEJL-KSZLIROESA-N 423.901 2.198 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccn(C)n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587763709 LOAJUJIJRXXZOS-MLCYQJTMSA-N 424.270 2.232 0 1 HEAF COC(=O)c1cnn2c1C[C@@]1(C=C2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983723 ZGIDLZLBYFESEV-KPZWWZAWSA-N 409.776 2.123 0 1 HEAF CN1CCN(C(=O)COc2c(O)cc3oc(-c4ccccc4)cc(=O)c3c2O)CC1 1857652132 OUGBHQVSMZANJK-UHFFFAOYSA-N 410.426 2.024 0 1 HEAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCn2c(nnc2C(=O)NCC2CC2)C1 205234213 QAVQHZLEFNDQEI-UHFFFAOYSA-N 417.897 2.271 0 3 HEAF Cc1sc2ncn(CC(=O)NCCCC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c2c1C 2493848 TYEDWLSBTNUMRS-ZIAGYGMSSA-N 418.563 2.476 0 1 HEAF COc1c2c(cc3c1[C@@H](C1C(=O)OC4(CCCCC4)OC1=O)N(C)CC3)OCO2 20609971 QRQGEULHFXTFRI-INIZCTEOSA-N 403.431 2.330 0 1 HEAF biogenic NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 29336540 DQYBJEKCESHZJO-UNMCSNQZSA-N 422.529 2.395 0 1 HEAF NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1cccc2cccnc12 34661160 FCODGOCXPNIDRR-SFHVURJKSA-N 406.467 2.317 0 1 HEAF OC[C@H]1O[C@H](n2c(Cl)nc3nc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O 49785089 MUDMQBUTQOJUPU-BYNQJWBRSA-N 404.637 2.156 0 1 HEAF CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)OC4)CC2)cc1 95579914 OBVCIUBJKAXIMB-UHFFFAOYSA-N 400.456 2.071 0 1 HEAF COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccc(C)cc3)cc1)[C@@H](CO)N2C(C)=O 95794741 JWPCYRSBUYJDNF-FYYLOGMGSA-N 408.498 2.196 0 1 HEAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCC1 101550058 MOGKYLROICQRPN-UDZQSPGRSA-N 412.534 2.250 0 1 HEAF CN1CC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1 169362977 NHFFWJHSJOPKFU-GTNSWQLSSA-N 423.951 2.459 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2nc(Cl)c[nH]c-2n1 586945250 DUFLMFILMUEYNQ-NSHDSACASA-N 407.883 2.391 0 1 HEAF N[C@H](Cc1nc2cccc(S(N)(=O)=O)c2[nH]1)c1ccc(Br)cc1F 587144946 SHDHNBLPQHWNDA-LLVKDONJSA-N 413.272 2.354 0 1 HEAF Nc1ncc(-c2cc(C3CN(C4COC4)C3)cc(N3CCC3)n2)cc1OC(F)F 653767508 OVGDXYLEMZPCEU-UHFFFAOYSA-N 403.433 2.335 0 1 HEAF Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5nnc(C6CC6)o5)C4)sc3n2n1 1857597409 KDWUDCXNLODAIT-UHFFFAOYSA-N 424.490 2.022 0 1 HEAF O=S(=O)(N[C@@H]1[C@H](c2ccccc2)C[C@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1 2356689370 GRDRPEKTEZSZPH-MWDXBVQZSA-N 401.406 2.262 0 1 HEAF C[C@H](N)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 28397333 SITYGFXQJCDTHQ-NWDGAFQWSA-N 412.421 2.102 0 1 HEAF CC(C)(Cc1ccc(C(=O)O)cc1)NC[C@@H](O)c1ccc(O)c2c1OCC(=O)N2 45300404 COPPGCCJNUJUPY-MRXNPFEDSA-N 400.431 2.066 0 1 HEAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2Cc1ccccn1 95881355 YZCRCIIEUCNCRG-YJMBLLCNSA-N 421.497 2.147 0 1 HEAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)CC)cc3C(=O)N2C)O1 95888534 JWBCIEOVXCHXNN-KVSKMBFKSA-N 417.506 2.332 0 1 HEAF O=C1CCC(=O)N1Cc1ccccc1N[N+](=O)c1ccccc1CN1C(=O)CCC1=O 149871058 GFCOXVXFTULKTA-UHFFFAOYSA-N 421.433 2.422 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(CO)cc2[nH]1 586945573 JEQOOESEYCYLMU-OAHLLOKOSA-N 401.488 2.488 0 1 HEAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](CCNCCO)(c2ccccc2)N1 962634488 KEDCPHZVYQOQHD-AZUAARDMSA-N 424.419 2.400 0 1 HEAF CS[C@@H]1C(=O)N(C)[C@@](Cc2ccc(OC=C[C@H](C)CO)cc2)(SC)C(=O)N1C 2356508243 SNTQEJOLEWMJOL-QMIHWGKISA-N 424.588 2.429 0 1 HEAF Cc1c2cnn(CC(=O)N3CCOCC3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 6807918 VZXOZIWLLWSERV-UHFFFAOYSA-N 414.893 2.375 0 1 HEAF CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCC1=C[C@H](OC)[C@@H](OC)C(OC)=C12 27730481 QBZZRUYNEOGHLW-NBHGPNQESA-N 400.475 2.387 0 1 HEAF COCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@H](c1ccccc1)CN2 82208925 PVLCGQVLBZNMOC-SFHVURJKSA-N 410.449 2.423 0 1 HEAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(CCCO)c4n3)nc2)CCN1 169706801 HFDRYTOEWXVZHD-HNNXBMFYSA-N 418.505 2.299 0 1 HEAF c1cnc2ccc(Cc3nnc4ncc(-c5cnn(C6CCNCC6)c5)nn34)cc2c1 200629502 ZLZSEIHHACDRON-UHFFFAOYSA-N 411.473 2.446 0 1 HEAF O=C(COc1ccccc1[C@@H]1CCCNC1)NC[C@@H](O)CN1CCc2ccccc2C1 218915192 ZUCLJVYLBIJOHL-IFMALSPDSA-N 423.557 2.068 0 1 HEAF CC(=O)O[C@@H]1[C@@H](O)[C@]2(C)[C@H](C(C)=O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]12 255277559 WPNDRNNDZTUDEL-UNZDBHLUSA-N 406.519 2.143 0 1 HEAF CC(C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(N)c1)C(=O)O 299857598 FOWOQAULVRDYBB-LPHOPBHVSA-N 412.490 2.006 0 1 HEAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(-n5cnnn5)cc4[nH]3)CC2)cc1 586954113 AMISXIMNEWJLQT-UHFFFAOYSA-N 423.502 2.415 0 1 HEAF NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(F)cc3)c2C(F)(F)F)cc1 1857643827 UMKDVAXPKOOUDE-UHFFFAOYSA-N 414.340 2.304 0 1 HEAF COc1cc2c(c(OC)c1OC)[C@H](c1ccc3c(c1)OCO3)[C@@H](CO)[C@@H](CO)C2 2356651349 KXJNKVPSHWGEKB-ZRGWGRIASA-N 402.443 2.346 0 1 HEAF Cc1ccc2nc(C[C@@H]3CN(C(=O)N4CCOCC4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356734367 JZQGGAIVVBDKAK-HZPDHXFCSA-N 400.479 2.279 0 1 HEAF CCN1CCN([C@@H](CNS(=O)(=O)c2ccc(OC)c(C)c2)c2cccnc2)CC1 22457259 BFUFQTCPXUWMBH-FQEVSTJZSA-N 418.563 2.056 0 3 HEAF COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@H]23)cc1 4235600 UEXDRAWBGIBPEU-WJFTUGDTSA-N 419.478 2.410 0 1 HEAF biogenic COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCN(C)C)[C@H]1c1cccs1 6875611 GWZUOHRVAPJCHX-RTBURBONSA-N 401.532 2.353 0 1 HEAF O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O 29344147 IDPODUZXZKKNIY-QWRGUYRKSA-N 416.359 2.052 0 1 HEAF CNC(=O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 118401218 NATYJNDZWKBODH-OAHLLOKOSA-N 400.389 2.034 0 1 HEAF CN1CCN(c2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1 146169766 RWLQLQUIWSECFE-UHFFFAOYSA-N 405.441 2.216 0 1 HEAF O=C(O)c1ccc(-n2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)cc1 150059912 NQFIIAAYKZOXHA-UHFFFAOYSA-N 417.425 2.311 0 1 HEAF O=C(C1CCN(c2cnccc2-n2cc(Br)cn2)CC1)N1CC(F)C1 209489759 BTVHVVUBTCVPAG-UHFFFAOYSA-N 408.275 2.427 0 1 HEAF CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2N=C(c3ccccc3)O[C@H]12 299815829 IJALMPVDHVOPOK-NWUYWLMZSA-N 408.454 2.218 0 1 HEAF CS(=O)(=O)c1ncccc1[C@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962626979 DPJZPNIFHJTVQP-SMDDNHRTSA-N 416.377 2.072 0 1 HEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@@H]1c1cccc(F)c1 1772611648 LTPWROVRPAGESR-LJQANCHMSA-N 417.506 2.435 0 1 HEAF Cn1ccc2c(O)nc(N3CCC4(CC3)CN(CCO)c3cc(F)cc(F)c34)nc21 1857543070 XUAKOEYHACUTGL-UHFFFAOYSA-N 415.444 2.303 0 1 HEAF CC(C)n1c(SCc2cc(=O)[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C 8582761 CSDQGQRKMDIBBC-UHFFFAOYSA-N 411.487 2.148 0 3 HEAF Cc1cccn2c(CN3CCNC(=O)CC3)c(C(=O)N(C)CCc3ccccc3)nc12 13594148 PGMQEIXVEQEBFE-UHFFFAOYSA-N 419.529 2.279 0 3 HEAF O=C(c1cc([C@H]2CCCCN2S(=O)(=O)c2cccs2)on1)N1CCOCC1 61925625 WEEPBKKZKZEYAC-CQSZACIVSA-N 411.505 2.124 0 3 HEAF CCOC(=O)[C@@H]1ON2O[C@@H](O[C@@H]3CCCC[C@@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@H]32 5979910 RWVCVKODZYXWHH-AIFSHUDHSA-N 417.458 2.480 0 1 HEAF COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)[C@H]1CCC(=O)N1)C2 11872227 ARJSVUYRWWQXIL-DNVCBOLYSA-N 408.454 2.147 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C 13783831 MULICLCRGFYQJF-CCDNRUGPSA-N 406.519 2.432 0 1 HEAF NCCC[C@H]1C(=O)N([C@H](CC2CCCCC2)C(N)=O)C(=O)N1Cc1ccccc1 26390179 RWBQODAOKRESHU-RBUKOAKNSA-N 400.523 2.383 0 1 HEAF O=C([C@@H]1C[C@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CN1)N1CCSC1 28889065 NRZZQAASFXCWHJ-YOEHRIQHSA-N 415.390 2.379 0 1 HEAF C[C@H]1C[C@@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 100665433 SNNCRIDWWYUSON-ZSZJZGCASA-N 411.498 2.278 0 1 HEAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1c2ccccc2C[C@@H]1c1ccccc1 146990947 IKSKOOSCNNMHJL-HXUWFJFHSA-N 416.481 2.480 0 1 HEAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1cc(OC)c(OC)c(OC)c1)[C@@H](C2)C3=O 587445234 XYIRMOJJPCGJEP-YEJXKQKISA-N 400.383 2.449 0 1 HEAF CCOC(=O)[C@@H]1C(=O)N2CCCc3cccc(c32)[C@]12NCCc1c2c(C(C)C)nn1C 962921257 SKOKQWYTYSPCTI-YADARESESA-N 422.529 2.405 0 1 HEAF CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962922013 OEKCEFNUVJPBJV-YWZLYKJASA-N 410.442 2.098 0 1 HEAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 6523179 OVLSREDRLCJLHH-ZKDVCIDWSA-N 406.331 2.341 0 1 HEAF CCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](O)C2)(c2cccc(C(F)(F)F)c2)C1=O 11783622 VFVSXEWYNMIRHZ-KXBFYZLASA-N 412.408 2.095 0 1 HEAF Cc1ccccc1-c1nc(C[S@](=O)CC(=O)NCCCN2CCOCC2)c(C)o1 20241618 JEXOMFBWPMHFBR-GDLZYMKVSA-N 419.547 2.046 0 1 HEAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCC3)CN12 45390308 RDAIHRWGDPRHRC-AWEZNQCLSA-N 403.504 2.071 0 1 HEAF COc1cc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)cc(OC)c1OC 72107742 VSCVYBZGSBPRLA-UHFFFAOYSA-N 422.459 2.400 0 1 HEAF O=C(NCc1ccc(F)cc1)c1c(C(F)(F)F)nn(Cc2cccnc2)c(=O)c1O 84727880 ROJQURIIOWEVOS-UHFFFAOYSA-N 422.338 2.480 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)NC[C@H]1C 95690290 PXLHMJKVTIIEQJ-VCBZYWHSSA-N 406.527 2.310 0 1 HEAF O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1 95893671 RHCFPPSGWXTVMU-GPXNEJASSA-N 420.509 2.358 0 1 HEAF Cc1oc2c3c(ccc2c(=O)c1C)OC[C@H]1[C@@H]3c2c(n(C)c(=O)n(C)c2=O)OC1(C)C 169330912 DPCPPBLJAHWTJU-ZFWWWQNUSA-N 424.453 2.119 0 1 HEAF CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 261185442 XGWUEDFPOSFGBM-QAQDUYKDSA-N 406.552 2.448 0 1 HEAF Cc1cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2cc1Br 586936120 NEMJOIMOIRZLRK-UHFFFAOYSA-N 423.292 2.064 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc([C@@H]3CCOC3)n2)cc1OC(F)F 653762410 YTTYRTLULHUETA-WXHSDQCUSA-N 405.405 2.204 0 1 HEAF NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1[C@]21NCCc2ccc(O)cc21 963339987 DGVLFECWPZSHIZ-QFIPXVFZSA-N 406.463 2.075 0 1 HEAF CCCCCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OC)C(=O)OC(C)(C)C)C(C)C 2356834265 KMRMSYHYOVGWCM-CRAIPNDOSA-N 414.543 2.487 0 1 HEAF CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N[C@H]3CCCC[C@H]3C)cc2C[C@@H]1C 6866950 FAFRFOZWTTWTOX-VCBZYWHSSA-N 421.563 2.300 0 1 HEAF C[C@@H]1C(=O)N[C@@H](C(F)(F)F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 14958921 RHGCBYSUEYSEIU-PJCOJXEDSA-N 411.346 2.032 0 1 HEAF CCNCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC 27995648 ZSBHNAMMFVRBAT-XMMPIXPASA-N 419.481 2.232 0 1 HEAF CC[C@]1(C)O[C@@]2(OC[C@H](CO)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1 28522498 SPYVFEBIRQIAQN-RYGJVYDSSA-N 412.504 2.487 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCCOCCN(C)C)co1 82073440 WZJURHCFMSOMQB-IBGZPJMESA-N 415.490 2.376 0 1 HEAF O[C@H](COCc1ccccc1)Cn1cc(CN2CCN(c3ccccc3)CC2)nn1 82150746 LWWHEYAMDGDKQR-QHCPKHFHSA-N 407.518 2.178 0 1 HEAF O=C(NCc1ccccc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1 95880026 WMTIMBRCJOSSNV-NAMDQGSHSA-N 421.541 2.319 0 1 HEAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1 95900250 ZXIOEXCQTCPDNZ-VYXPOXFGSA-N 402.491 2.336 0 1 HEAF COCCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1 205318320 SZPRZHHZVAPNTF-UHFFFAOYSA-N 418.505 2.354 0 1 HEAF Cn1cc(CCOc2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)cn1 225048664 ZREYUYFXHOUBHI-UHFFFAOYSA-N 410.459 2.181 0 1 HEAF CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C 253993100 FHTCENNRXVNTTJ-RWQQGDIJSA-N 403.475 2.047 0 1 HEAF C[C@@]12[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]1(O)C[C@@H](O)C[C@H]2O 255280567 XJQLUUYKMFPVPJ-NEJXHSTGSA-N 418.530 2.328 0 1 HEAF Cc1cc(Br)cc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c12 586936642 SRRDTPRKZMALTK-UHFFFAOYSA-N 423.292 2.064 0 1 HEAF Cc1cc(=O)n(Cc2cc(CN)cc(C(F)(F)F)n2)c(=O)n1Cc1ccccc1 1857618721 CXYQWBDIFFPVDM-UHFFFAOYSA-N 404.392 2.288 0 1 HEAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCN(c3ccccn3)CC2)CC[C@H]1O 2356301025 RPZLOMRSLBFWGU-TUNNFDKTSA-N 410.518 2.141 0 1 HEAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@@H]2[C@@H]1C 2356845782 OHJOCNXTNGANTE-RFTXNYTQSA-N 407.599 2.163 0 1 HEAF COc1ccc(CN2C(=O)CC[C@@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1 199213628 OYTLEFNZLFNNEW-QFIPXVFZSA-N 421.457 2.480 0 3 HEAF COc1cc(OC)cc(C(=O)N2CCn3c(nnc3C(=O)NC3CCCCC3)C2)c1 205233141 LLYPSBOZORIOLY-UHFFFAOYSA-N 413.478 2.014 0 3 HEAF COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(O)c1O 14437782 LGXHPTUKHKWYCU-UONOGXRCSA-N 402.399 2.418 0 1 HEAF biogenic COC(=O)C1=CC(=O)C=C(OC)[C@@]12OC(=O)c1c(O)c(Cl)c(C)c(Cl)c1O2 15253556 UUKUTWRPYUMVID-KRWDZBQOSA-N 415.181 2.465 0 1 HEAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H]3C(=O)OC[C@H]23)OCO4)cc(OC)c1O 27406280 VIJZKVCQXKWPCV-HAFFEQERSA-N 400.383 2.106 0 1 HEAF CC(=O)NC[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2N=C(c3ccccc3)O[C@@H]12 31871654 IJALMPVDHVOPOK-BLQYOOPCSA-N 408.454 2.218 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCN2)sc1CO 84671572 IDPOCPDWXAKLIS-UKRRQHHQSA-N 408.911 2.145 0 1 HEAF O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1nccs1 95580774 BNASUZSFJRXZHS-UHFFFAOYSA-N 405.439 2.211 0 1 HEAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1CC1CC1 95880610 MTFKZGZUINSXAT-KRXUUXHPSA-N 411.546 2.268 0 1 HEAF CS(=O)(=O)N1C[C@@H]2[C@H](c3ccc(Br)cc3)[C@H](C1)N2CC(F)(F)F 100083891 YILSEUTWDHARNC-ITGUQSILSA-N 413.259 2.423 0 1 HEAF Cn1c(CN2CCCC2)cc2cc3c(cc21)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O 143019265 UCWZTWALQVQZCW-UHFFFAOYSA-N 409.442 2.468 0 1 HEAF O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(CNC2CCOCC2)c1 217122928 MJJZRZIZKOSDOY-DEOSSOPVSA-N 423.557 2.104 0 1 HEAF O=C1CCc2cc3nc(C[C@H](NC(=O)OCc4ccccc4)C(=O)O)[nH]c3cc2N1 587206859 OYINRJDNEWRQTF-KRWDZBQOSA-N 408.414 2.370 0 1 HEAF Cc1cc(O)nc(N2CCC3(CC2)N[C@@H](C(=O)O)Cc2c3cnc3ccccc23)n1 963229305 JWAUOHQFPKXZLX-GOSISDBHSA-N 405.458 2.133 0 1 HEAF CNC(=O)Nc1cc(Oc2cncc(OC)c2)c(-c2ccc(OCCO)nc2)cn1 1857667880 YALDEOHOWDMWAG-UHFFFAOYSA-N 411.418 2.462 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)cc2)[C@@H]2CCCCN2)sc1CO 84757985 MPPPCKJTSWYYFO-GOEBONIOSA-N 406.483 2.021 0 1 HEAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCC3)[C@H](CO)O2)nn1 95903568 KUYWOVKYSXLXIG-BLIXFSHQSA-N 414.506 2.169 0 1 HEAF C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1 100630434 KLJDDHMAENWYIR-URLKXCBTSA-N 402.466 2.128 0 1 HEAF CS(=O)(=O)c1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1O 144830565 SWINEZWANZHHKE-UHFFFAOYSA-N 415.406 2.292 0 1 HEAF Cc1cc(N2C[C@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]32)nc(C)n1 261145136 NTJZTWQASWQMOZ-CRAIPNDOSA-N 407.453 2.164 0 1 HEAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587236183 UGUVYFNJQWYUAX-OLZOCXBDSA-N 400.460 2.222 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(S(=O)(=O)N(C)C)cn2)N1 587838316 BOHBMDLGPLPNRB-PSLIRLAXSA-N 417.304 2.063 0 1 HEAF Cc1cc(-n2c(O)cc([C@@H](CC(=O)O)C(=O)O)c2O)nn1Cc1ccccc1F 587945396 NVCDIIXNMJKOCK-CYBMUJFWSA-N 403.366 2.224 0 1 HEAF COC(=O)[C@@H]1C2=CC[C@H](O)[C@@](C)(CC[C@H]1C(=CC[C@H](O)C(C)(C)O)COC(C)=O)C2 2356543740 SKUXBRSPQCLBOB-PYRYHMDCSA-N 424.534 2.284 0 1 HEAF O=C(NCc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(-c2ccccc2)nn1 2356858517 TUPBJQYBOAYXNM-NCYKPQTJSA-N 405.458 2.152 0 1 HEAF COc1ccc(NC(=O)[C@@H]2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1OC 4388474 KLMVPEWOKQWTSO-CQSZACIVSA-N 422.489 2.485 0 3 HEAF Cc1cccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2cc(F)ccc2F)c1 61925797 XAYWHKBDHBFTEV-HXUWFJFHSA-N 422.453 2.312 0 3 HEAF COc1cc(O)c2c(c1C)C(=O)OCCCC(=O)N[C@H](c1nc(C)no1)CSC2 29251941 SYKYKKHHZJBAQU-ZDUSSCGKSA-N 421.475 2.442 0 1 HEAF CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(N(C)C)ccc5[nH]c4=O)nc3c2)CC1 40957164 STYDJMQKMJBSLF-UHFFFAOYSA-N 417.517 2.471 0 1 HEAF CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C(C)C 169701763 XJEHVDWNNLHRCS-UHFFFAOYSA-N 421.465 2.277 0 1 HEAF CCOC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 618005458 AYCMVSZEWDYBRT-GOSISDBHSA-N 402.472 2.188 0 1 HEAF CC(C)(C)OC(=O)NC[C@@H]1Cc2c3cccc2[C@@]2(C=C(C(=O)O)OC(=O)C2)N1C3 962621140 AMYSAFPEGYNGCP-ZSEKCTLFSA-N 400.431 2.062 0 1 HEAF COc1nc(N)nc(N2CCCC2)c1[C@H]1NCCc2cnc3c(OC)cccc3c21 963029320 CDITXEORFGVNQL-IBGZPJMESA-N 406.490 2.460 0 1 HEAF CC[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccccn2)C1 1772602032 WKSUTDBUFGBMET-QGZVFWFLSA-N 410.478 2.493 0 1 HEAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCC(O)CC3)c2cn1)c1ccccc1 1772641768 VZCWXTZXWYEFKY-GOSISDBHSA-N 410.478 2.428 0 1 HEAF COC(=O)C=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356711103 JAGNFEYYASZAOT-ALALXSPKSA-N 404.459 2.244 0 1 HEAF O=C(CN1C(=O)[C@@H]2CCCN2c2ncc(Cl)cc21)NCc1ccc2c(c1)OCO2 20465130 ZGVMGPHOQJPCFI-AWEZNQCLSA-N 414.849 2.096 0 3 HEAF Cc1cn(-c2nccc(N3C[C@H](C)N(c4ccnc([C@@H](C)O)n4)[C@H](C)C3)n2)c(C)n1 13491416 WEMUMVQYFQWGAP-OWCLPIDISA-N 408.510 2.226 0 1 HEAF c1ccc(CO[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3n2nnnc2SCc2ccco2)cc1 25218905 KILPGKCZAISSAI-XWTMOSNGSA-N 400.460 2.483 0 1 HEAF biogenic C/C=C\C(=O)OCC(COC(=O)/C=C/C)Cn1cnc2c(NC)nc(Cl)nc21 27651506 VOWCBSDGDUKSBR-XGXWUAJZSA-N 407.858 2.376 0 1 HEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)N[C@H]4CCCCNC4=O)C3)co2)cc1 82069342 ZXPPHLZEDKZGGV-ROUUACIJSA-N 424.501 2.287 0 1 HEAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@H]12 253665631 FCUKEHVAKLVDOY-KRKXHZOKSA-N 423.557 2.435 0 1 HEAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@]1(O)C[C@H](OC)[C@H]2C[C@H]4[C@H]1[C@@H]2OC(C)=O 256444564 MLYKFKUTKJPICF-FEEGGJPBSA-N 419.562 2.085 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1S(=O)(=O)N1CCOCC1)O2 587408039 DKHPQSSNULFNEP-GOSISDBHSA-N 402.472 2.305 0 1 HEAF COc1cc2c3c(c1)O[C@@H](c1ccccc1S(=O)(=O)N1CCOCC1)[C@@H](C2)C3=O 587447731 DSBSJLZDVXMJAJ-KKSFZXQISA-N 415.467 2.205 0 1 HEAF Cn1c(=O)c2cc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)n(C)c2n(C)c1=O 587515370 LMGADQXIZFURPB-QHCPKHFHSA-N 407.470 2.335 0 1 HEAF Cc1c(C(=O)N2C[C@H]3CC[C@@H](C2)C3C(F)(F)F)cnn1-c1nc(=O)c2cccn2[nH]1 1857578227 VTXDEFRKYRCWKZ-ODOQXGPZSA-N 420.395 2.177 0 1 HEAF O=C(O)CCOC(=O)O[C@H]1CCCCCCCCC[C@@H](CO)OC(=O)C=C[C@H]1O 1857765951 SMUFPZFVVFTASU-BBWFWOEESA-N 416.467 2.329 0 1 HEAF CN1CCC(NC[C@@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@H]2O)CC1 2356643482 UFJYVIIACAMNRP-WWNPGLIZSA-N 415.534 2.388 0 1 HEAF CC[C@H](NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 601753 RSEPVNVGKQWNDW-KRWDZBQOSA-N 416.522 2.219 0 1 HEAF Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1 4936420 LWQDCDCZBSKLAR-UHFFFAOYSA-N 416.499 2.270 0 1 HEAF COC(=O)C[C@H]1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2OC 5503021 HTYSQIPYHSIWAC-CYBMUJFWSA-N 406.394 2.137 0 1 HEAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc(Cl)c2)CC1 13671661 KQONSXLQFOLHMD-FDCRZUCXSA-N 401.894 2.201 0 1 HEAF CCOC(=O)[C@@H]1CS[C@@H](COc2ccccc2OC)N1C(=O)CSC(C)=O 27560804 UDUZDADASODNES-GUYCJALGSA-N 413.517 2.187 0 1 HEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)C 95710911 GIMOKIYQERRXCK-YRNRMSPPSA-N 419.547 2.079 0 1 HEAF Cc1ccccc1Nc1c(Nc2ccc(C)c(S(=O)(=O)N(C)C)c2O)c(=O)c1=O 101099744 UNEPTEFKCJUBNI-UHFFFAOYSA-N 415.471 2.343 0 1 HEAF COCC/C=C/[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@@H]12 299811367 NIHCMBJMGLSFLH-OYABFZNWSA-N 415.486 2.492 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C[C@H](CO)C(=O)C[C@H]1OC2=O 2356714731 IIDOCTWLIASAJW-QAZATGLOSA-N 410.507 2.436 0 1 HEAF O=C(NCCCC[C@@H](CO)NC(=O)c1c(O)cccc1F)c1c(O)cccc1F 2356811546 BFDDAVJOBQLIER-LBPRGKRZSA-N 408.401 2.067 0 1 HEAF COC(=O)c1ccc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)nc1 55090083 UJCFPRRAUJRDPK-FQEVSTJZSA-N 408.502 2.295 0 3 HEAF CCOC(=O)[C@H]1CSCCS(=O)(=O)N1Cc1ccc(Br)cc1 96021240 ZVQLDIJWDVYQFH-CYBMUJFWSA-N 408.339 2.259 0 3 HEAF O=C(NCc1cccnc1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 4194252 HFYNTRGZLVFMRD-VWNVYAMZSA-N 409.873 2.333 0 1 HEAF CCCCNC(=O)CCCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 4562707 MCHDMVFBLVXJJK-UHFFFAOYSA-N 404.536 2.150 0 1 HEAF COCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1 8300216 RYPPVOUNSHDUOO-LIRRHRJNSA-N 411.433 2.181 0 1 HEAF biogenic Cc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1 8598644 BSTCSPMVFPAZCT-SFHVURJKSA-N 417.487 2.382 0 1 HEAF COC1=C2C(=C[C@@H](OC)[C@@H]1OC)CC[C@H](NC(=O)CF)c1cc(=O)c(OC)ccc12 27714639 UWCMNTODWNKSOD-KLHJMIIUSA-N 419.449 2.304 0 1 HEAF Cc1c(N2CC[C@H]([C@H](N)c3ccccc3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 45496379 KGXTXEIQKMPDFR-HNAYVOBHSA-N 423.492 2.186 0 1 HEAF CN1CCN(NCc2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1 49050478 JMJDTXSWQPHOGL-UHFFFAOYSA-N 418.476 2.328 0 1 HEAF Nc1ncc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cc1-c1nc2ccccc2o1 53243397 NDORSVMGFMNKSU-UHFFFAOYSA-N 418.457 2.491 0 1 HEAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)OCCN)co2)cc1 82074409 NINCLCIUTUBTKX-FQEVSTJZSA-N 423.469 2.467 0 1 HEAF COCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3[C@@H]21 95877756 OUWYMNCAAHNSBM-RZFNWQHOSA-N 423.513 2.378 0 1 HEAF C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CCCCC3)nc2OC)n1 103253564 YEKFXRMXGKTUQA-UHFFFAOYSA-N 417.495 2.132 0 1 HEAF CCc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNC[C@@H](O)C3)n2)c1 210420107 QBMHBUSZNODSPS-LJQANCHMSA-N 415.501 2.210 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(C(=O)OC)cc3[nH]2)c1 587230587 IQWOLABGVWRDJH-UHFFFAOYSA-N 424.457 2.297 0 1 HEAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(Cc2ccccn2)C[C@H]1C(=O)OC 587478635 SOYFZEWAEQKWPH-SBUREZEXSA-N 424.453 2.275 0 1 HEAF COC(=O)COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OC 963227277 GJNMTVFHLPQCPO-GCJKJVERSA-N 422.437 2.484 0 1 HEAF Cc1cc(COC(=O)N2C[C@H]3[C@H](CNC(=O)c4ccc5nc(O)oc5c4)[C@H]3C2)no1 1857636016 FINMRSFQHFQAGN-QKDCVEJESA-N 412.402 2.074 0 1 HEAF NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccc(Br)cc2)cc1 1857767492 AKSCKRVJNXCNOW-UHFFFAOYSA-N 423.248 2.042 0 1 HEAF CO[C@]12C[C@@H]3[C@H](CC[C@]4(O)[C@](C)(CO)CC[C@H](OC(C)=O)[C@]34C)[C@H](C)C1=CC(=O)O2 2356395490 QMDBCTVCXFOMKQ-JZYBCKINSA-N 422.518 2.340 0 1 HEAF O=C(O)CN1C(=O)[C@@]2(CC(=O)N(CCc3ccccc3)C2=O)c2cc(Cl)ccc21 14976602 GCKMETBVGIPQGI-NRFANRHFSA-N 412.829 2.011 0 1 HEAF COc1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)[C@@H](N1CCOCC1)S2 20724143 PTWKYNZGTVPGOS-NRFANRHFSA-N 413.499 2.328 0 1 HEAF Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)CN3CCN(C)CC3)cc2c1 22459660 DOZKFJPWNAMZSD-UHFFFAOYSA-N 408.502 2.206 0 1 HEAF O=C(N[C@@H]1CCN2C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]2C1)C1CCCCC1 36355924 IJMNLYJZIGUHEJ-GUDVDZBRSA-N 417.937 2.437 0 1 HEAF biogenic COC[C@@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2C[C@H](OC)C3)n1 38396097 NLXDPEKMLIRKRW-CJNGLKHVSA-N 413.453 2.388 0 1 HEAF CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cccc(C(=O)NCCO)c3)c2)cc1 84724378 WRIPFZJMZVZFEJ-UHFFFAOYSA-N 411.483 2.123 0 1 HEAF O=C(NCC[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(F)cc1 95905782 IMKMQXCDOBAVEO-QYZOEREBSA-N 416.453 2.071 0 1 HEAF Cc1ccc(-c2nc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ccc2Cl)nc1 166317984 AJKBDTUEJZYFPG-UHFFFAOYSA-N 422.938 2.189 0 1 HEAF CN1CC[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)C[C@H]21 299805937 FZAGJGLMIBDRKD-KPZWWZAWSA-N 424.432 2.069 0 1 HEAF CS(=O)(=O)c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1 586921946 IMOPFLSRUDSDRL-UHFFFAOYSA-N 404.513 2.472 0 1 HEAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586934563 BMYJIDOYEWYVST-SNVBAGLBSA-N 412.928 2.143 0 1 HEAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(S)nc(S)nc3[nH]2)cc1 586947395 XNASWLYIOYDUFC-SNVBAGLBSA-N 423.545 2.055 0 1 HEAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C(=S)NCCN1CCOCC1 587661761 TUSCFOXVMZLUAH-UHFFFAOYSA-N 412.490 2.257 0 1 HEAF Cc1ccccc1C[C@@]1(C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963209481 XKQFWVKICUOONL-FTRWYGJKSA-N 418.419 2.476 0 1 HEAF CC[C@@H](CO)Nc1nc(N2CCOCC2)nc(O)c1-c1nc2ccccc2s1 1772624342 BLZCEWRVMUYJLX-LBPRGKRZSA-N 401.492 2.478 0 1 HEAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C(C)(C)O)nc(CO)c12 1772625875 CSFUJIYYQBSMKT-INIZCTEOSA-N 403.414 2.232 0 1 HEAF Cn1nc(-c2cnc(N)c(-c3cnn(C(=N)O)c3)n2)nc1C1(c2ccccc2)CC1 1772644867 FIICMSQLNYXQBM-UHFFFAOYSA-N 401.434 2.139 0 1 HEAF CC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2ccc(S(C)(=O)=O)cc2)CC[C@]1(C)O 2356308374 PHPIITOAGBAEJA-BDTNDASRSA-N 416.543 2.293 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCCN1[C@H]2[C@@H]3[C@H](C)C(=C1OC(=O)C(C)=C1OC)O4 2356417254 WAULTDWQPCNZBI-FXNNXIATSA-N 405.491 2.451 0 1 HEAF COc1cc(C)c2c(c1CO)Oc1c(c(C)c(OC)c3c1[C@@H](O)OC3=O)OC2=O 2356432268 VTBPPHZCAKTENY-FQEVSTJZSA-N 402.355 2.299 0 1 HEAF CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@@H]1COc3ccc(OC)cc3[C@H]1O)CO2 2356777415 VHUMZSHGJGQIDD-QPAOKJHLSA-N 401.459 2.207 0 1 HEAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)Cc2cccs2)n1 2356859999 UALAMOUHCNPSAA-DTDBQYNISA-N 402.520 2.141 0 1 HEAF CCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c2cc1OCC 2952434 STSCIXHAFALHEE-UHFFFAOYSA-N 415.446 2.177 0 3 HEAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccc(F)cc2Cl)C1 61906974 CDCRPIMPJQZDFB-KRWDZBQOSA-N 402.875 2.330 0 3 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 3830859 SYWHXTATXSMDSB-CYYHDTDOSA-N 422.493 2.445 0 1 HEAF CN(C[C@@H](O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1 21289217 VHMBNNHFFIJPIQ-CYBMUJFWSA-N 404.268 2.320 0 1 HEAF COc1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 40670173 FMJGZLFHGBFKTH-NUPYBGCKSA-N 422.330 2.041 0 1 HEAF COC(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@H](C(=O)OC)[C@]2(C[C@@]1(C)O)NCCS2 73332431 KYHPLRLVDSNBCZ-KDQHYCTGSA-N 413.923 2.189 0 1 HEAF CC[C@@H]1Cn2c(c(NCc3ccc(OC)cc3)c(=O)n(Cc3ccncc3)c2=O)N1 82207474 UKGGPRZQGLBVMI-QGZVFWFLSA-N 407.474 2.278 0 1 HEAF CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 96917584 WVMZJHSGEWZNEO-NWANDNLSSA-N 421.450 2.271 0 1 HEAF COc1ccc([C@]2(c3cccc(NC(=O)c4c[nH]c(=O)cn4)c3)CSC(N)=N2)cc1 139568415 OFECGOSPXBXLBN-NRFANRHFSA-N 421.482 2.336 0 1 HEAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccco1 169353932 GWHLEQPYAKBEOB-FTRWYGJKSA-N 424.453 2.369 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 238778624 LCVDISRHEKGNOL-SRRVSVSESA-N 406.475 2.465 0 1 HEAF CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc1 474603359 BXEHBGFSFKUIIG-INIZCTEOSA-N 416.565 2.433 0 1 HEAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356289695 XZEXRNCHZFRMLV-XMGTWHOFSA-N 408.477 2.368 0 1 HEAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4077311 UEAOWNBPPMBFEG-HBFSDRIKSA-N 410.474 2.222 0 1 HEAF CCCCn1c(=O)c2nn(S(=O)(=O)Cc3ccccc3)cc2n(CCCC)c1=O 13473880 YCKFXEJDUVIIAK-UHFFFAOYSA-N 418.519 2.338 0 1 HEAF COc1cc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14616698 FPHAWPUGHVPMPC-HOTGVXAUSA-N 418.442 2.163 0 1 HEAF biogenic CN(C)C(=O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 28133782 XHJKMZCQRLTHQQ-UHFFFAOYSA-N 404.898 2.411 0 1 HEAF Cn1cnc(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)c1 101403149 SGRADAQTYSAZBP-RPVQJOFSSA-N 412.506 2.448 0 1 HEAF COc1cc2c(cc1OC)[C@H](C)N(C(=O)CCN1C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C1=O)CC2 169295216 IGEZAFVOCVYQQE-QGZXROIXSA-N 424.497 2.347 0 1 HEAF COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H](CC(=O)O)[C@H]([C@@H]5C[C@@H]41)[C@@H]3N2 169299118 RJTMEFDVTNQHTN-GOFLTVHPSA-N 412.486 2.260 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C(=O)N3CCCC3)cc1[C@]21N=C(N)N(C)C1=O 201254631 KPDZIEONFSZZMK-JTPBLVHTSA-N 410.518 2.036 0 1 HEAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccs1 205025862 OOVSMCOQSSYNQR-JBBGTMGVSA-N 410.463 2.114 0 1 HEAF CC(C)Nc1cc(-n2ccc3cnc(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772617452 VJXZFFLYSZYASO-OAHLLOKOSA-N 415.473 2.057 0 1 HEAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(N(C)C2CCCCC2)ncn1 49054711 PPISAGBFBKINCJ-UHFFFAOYSA-N 403.508 2.454 0 1 HEAF CC(=O)c1ccc(N2CCN(c3cc4c(cc3N)c(=O)c(C(=O)O)cn4C)CC2)cc1 49769662 DVQNEERTMYCQAI-UHFFFAOYSA-N 420.469 2.348 0 1 HEAF Cc1cccc(C[C@H]2CNC(=O)CN(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1 115433182 PKTXTZLRUWJPSL-HNNXBMFYSA-N 406.891 2.154 0 1 HEAF CCNC(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701841 BNCIJLTUGGYBAW-UHFFFAOYSA-N 404.434 2.285 0 1 HEAF O=C(N[C@@H]1CCC[C@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 169704220 RKRWQXHCILAOQU-KZNAEPCWSA-N 410.453 2.248 0 1 HEAF O=C(O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 195236119 VZPXOKQZVUDPKV-XLAORIBOSA-N 414.439 2.080 0 1 HEAF O=S(=O)(NCc1nc2c(Cl)ncnc2[nH]1)c1ccc(Br)s1 586942327 JVYSQGHYQOSQFB-UHFFFAOYSA-N 408.690 2.309 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)O2 587411083 XOWYWMCZUVYJBE-OAQYLSRUSA-N 416.499 2.479 0 1 HEAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435531 IJCNZEGCDOUULU-WAIKUNEKSA-N 420.421 2.456 0 1 HEAF C[C@]1(c2cnc3nc[nH]n3c2=O)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962958129 MYVWCJDILLVTGQ-GOSISDBHSA-N 419.407 2.351 0 1 HEAF C=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(C)ccc4n[nH]cc24)C3)CC1 1857582410 YPUTZWWHKAMVGK-UHFFFAOYSA-N 403.490 2.059 0 1 HEAF CCc1ccc(-n2c(SCC(=O)Nc3cc(C)[nH]n3)nc3n[nH]cc3c2=O)cc1 8578713 IBJKHYZJWUJLKC-UHFFFAOYSA-N 409.475 2.434 0 3 HEAF COC(=O)c1c(C(=O)OC)c2c3cc(OC)c(OC)cc3ccn2c1C(=O)OC 36381611 ABCNOZXONCWUGA-UHFFFAOYSA-N 401.371 2.470 0 1 HEAF COCCN(CCOC)c1nc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 40939153 NVOQVQISWCSFPZ-UHFFFAOYSA-N 413.526 2.277 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CO)CSCNC(C)=O)cs1 82071064 PIEMOSDNIYFHNZ-CYBMUJFWSA-N 409.533 2.126 0 1 HEAF COC(=O)c1ccc(-c2nc3c(NCC4CC4)ncnc3n2CCNC(C)=O)cc1 82179841 AQLZWPGRXCJQNY-UHFFFAOYSA-N 408.462 2.238 0 1 HEAF CC1=C[C@@H](C[C@@](C)(O)[C@H](O)COc2c3occc3cc3ccc(=O)oc23)OC1=O 85919654 AJEDMWQPEGCRLJ-PDSXEYIOSA-N 400.383 2.292 0 1 HEAF Cc1ccc(NC(=O)CN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 140165822 CIECTFFLGVKMFK-OAQYLSRUSA-N 415.444 2.323 0 1 HEAF C[C@H](Cc1ccc(Cl)cc1)S(=O)(=O)Nc1cc(F)ccc1S(N)(=O)=O 143822802 RPISIWMSRIPHRF-SNVBAGLBSA-N 406.888 2.499 0 1 HEAF Cc1nc(C2(NC(=O)c3cnc(N4CC(F)(F)C4)c(OCC4CC4)n3)CCC2)no1 207344941 BCQUNMHAZHYLTP-UHFFFAOYSA-N 420.420 2.221 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4cccc(F)c4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 261164904 RSRBEFAXRWZFBV-HAGHYFMRSA-N 406.461 2.430 0 1 HEAF COc1ccc(NC(=O)CSc2nc3c(SC)nc(N)nc3[nH]2)cc1OC 299822136 MMZQZPPWCZCFSR-UHFFFAOYSA-N 406.493 2.405 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCOCC2)(c2cnn(C)c2)N1 587762889 GRGTVUUISWLNCC-DJJJIMSYSA-N 423.330 2.432 0 1 HEAF COC(=O)N1c2c(OC)cccc2[C@]23[C@H]4C(=O)[C@H]5C[C@@]6(CCCN(C4=O)[C@@H]62)CC[C@]513 653721926 LHHMGCHTJIICBU-GTOLEAFQSA-N 408.454 2.262 0 1 HEAF CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3nc(C)c[nH]3)CC2)c1Cl 1857577854 KGPBMAROMMRKCL-QGZVFWFLSA-N 419.957 2.237 0 1 HEAF CN(C)CCN1CCN([C@H](c2cc3ccccc3o2)c2nnnn2C(C)(C)C)CC1 95571037 IHEHKXFWPMNTNU-HXUWFJFHSA-N 411.554 2.443 0 3 HEAF COc1ccc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2c1 3825819 KPFQUAOOMMHSJZ-MGPUTAFESA-N 421.497 2.369 0 1 HEAF COc1cccc(CNC(=O)C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1 6808348 ZVBXXNPQNWXEEC-UHFFFAOYSA-N 420.469 2.386 0 1 HEAF CCCN1C(=O)[C@@H]2[C@H](CCN2C(=O)CCCC(=O)O)N(Cc2cccs2)C1=O 25410150 GHTPRTRUDJRKKI-YOEHRIQHSA-N 407.492 2.147 0 1 HEAF biogenic CCn1c2ccccc2c2cc(NC(O)(P(=O)(O)O)P(=O)(O)O)ccc21 29057097 LXTBFYICQFSWCZ-UHFFFAOYSA-N 400.264 2.185 0 1 HEAF Cc1nn(C)c(NC(=O)CNCCN2CCCCC2)c1C(=O)c1ccccc1F 29395097 BFRLTYZHTMGRIE-UHFFFAOYSA-N 401.486 2.113 0 1 HEAF C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CC1)c1ccccc1 95879047 PTGWACUILONMCH-MQNJKFOESA-N 407.514 2.099 0 1 HEAF CCC(=O)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3C)C[C@@H]21 95894571 JZJDAFMFJLEAEU-BBTUJRGHSA-N 400.500 2.269 0 1 HEAF COc1ccc(Cc2nc3c(NC4CCN(S(C)(=O)=O)CC4)cccn3n2)cc1 96169567 NJYSDODHTQLNED-UHFFFAOYSA-N 415.519 2.165 0 1 HEAF COc1cc2nc(N3CCN(C(=O)[C@H]4C[C@@H]5C=C[C@@H]4C5)CC3)nc(N)c2cc1OC 169289706 BMYIHODBDZAJOJ-KFWWJZLASA-N 409.490 2.090 0 1 HEAF C[C@@]1(CN2C(=O)CCC2=O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178347 JNBQPSNWLGUBGX-WBMJQRKESA-N 404.772 2.322 0 1 HEAF Cc1cncn1CCCNC(=S)Nc1ccc(/C=C/C(=O)N2CCNCC2)cc1 1857638724 YYADNWVZLJBELK-VMPITWQZSA-N 412.563 2.013 0 1 HEAF C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]1NC(=O)C1CC1 2356289171 QWCQLCLDSWKAIG-URVUXULASA-N 414.527 2.468 0 1 HEAF CN=c1[nH]c2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@@H]1[C@@H]2C 2356417772 LQOQNSPMKPJWKL-OLBWHGDHSA-N 407.580 2.155 0 1 HEAF CC[C@H](C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]2(O)CC[C@H](OC(C)=O)[C@@H](C)[C@]12C 2356549070 PYWWYMODOVTHRW-JGRFFQFDSA-N 424.490 2.009 0 1 HEAF Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCOCC2)o1 20724068 VJDJSMJITNAIAR-UHFFFAOYSA-N 420.531 2.155 0 3 HEAF CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCC4)c(=O)c3c2)CC1 4687632 QIXWBWPWIONQGQ-UHFFFAOYSA-N 403.504 2.185 0 1 HEAF CCCNC(=O)[C@@H](C)NC(=O)CSc1nnc2c3ccccc3n(CC)c2n1 7096768 NTSNFXLSQZTLKA-GFCCVEGCSA-N 400.508 2.122 0 1 HEAF biogenic COc1ccc(S(=O)(=O)NCCN2CCCCC2)cc1I 13780040 PLBMNDIVMLDXQC-UHFFFAOYSA-N 424.304 2.064 0 1 HEAF O=c1cnn(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)c(Cl)c2)c(=O)[nH]1 26020955 JTWVAUPDXBDQPK-UHFFFAOYSA-N 413.242 2.028 0 1 HEAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccncc1 95893975 BINNUIVSAGEQAF-RYRKJORJSA-N 405.376 2.350 0 1 HEAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC[C@H]2CC(=O)NO2)cn1 143146000 RUSGJYRSLFLXRK-MRXNPFEDSA-N 408.414 2.174 0 1 HEAF CCO[C@@H]1CC[C@@H]2CCCC[C@@H]2[C@H]1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 169292754 KYJDIEHLKHQFIJ-OHLQVRDESA-N 424.563 2.240 0 1 HEAF CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)c1 169294091 GPFBXSRBBLHNDU-HDMKZQKVSA-N 406.504 2.411 0 1 HEAF Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccccn1 169724674 HRHIULDTVCTQPR-UHFFFAOYSA-N 413.377 2.390 0 1 HEAF COc1cccc([C@@H](CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1 206010308 YYIUAXNJZZNNMJ-OAQYLSRUSA-N 422.485 2.487 0 1 HEAF C=C1O[C@@H]2O[C@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H]2O1 254133269 LWLULDBWIUTAFQ-DQTUXGERSA-N 404.630 2.015 0 1 HEAF CCN1C[C@@H]2CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 255235207 MLYKFKUTKJPICF-XTIFAHLGSA-N 419.562 2.085 0 1 HEAF COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261101099 GIAJRMOZOJKYBH-IYARVYRRSA-N 403.523 2.249 0 1 HEAF O=S(=O)(Nc1ccsc1-c1nc2c(O)nc(O)nc2[nH]1)c1ccc(F)cc1 587170838 ULHDLGAGKLFEAP-UHFFFAOYSA-N 407.408 2.433 0 1 HEAF CCOC(=O)c1cc(Br)c2[nH]c(CCOCCOCCN)nc2c1 587245468 AGKNGTBSLYIQKU-UHFFFAOYSA-N 400.273 2.037 0 1 HEAF O=C(O)c1cn(C2CC2)c2c(cc(F)c3nn(CN4CCCC4)c(=S)n32)c1=O 1857534253 BQDOIYFKZJFLFV-UHFFFAOYSA-N 403.439 2.406 0 1 HEAF CC(=O)OCC1=C2C(=C[C@](C)(O)CCC(=O)[C@@H](C)C[C@H]2OC(=O)C=C(C)C)OC1=O 2356490551 NBTFKBRLSOXNHP-OIAISFKWSA-N 420.458 2.305 0 1 HEAF COc1ccc(-c2noc(C)c2C(=O)NC[C@@H](O)CO)cc1OCc1ccccc1 776490 IDQVQCVDPDXODP-QGZVFWFLSA-N 412.442 2.321 0 1 HEAF COC[C@H]1CCCN(C(=O)Cn2cc(NC(=O)CCc3ccccc3OC)cn2)C1 11964056 NGGQIFUADRJJQD-KRWDZBQOSA-N 414.506 2.348 0 1 HEAF O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)OCP(=O)(O)O 27626271 SNEHGVCQGUSMSB-KRWDZBQOSA-N 407.359 2.007 0 1 HEAF CS(=O)(=O)c1ccc(-c2ccc3c(N[C@@H]4CCOC4)c(C(N)=O)nnc3c2)cc1 95588436 PFHLDEWGWJUBDF-CQSZACIVSA-N 412.471 2.000 0 1 HEAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)CC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95708983 YITMNDQIPQOVGR-BAUNICIFSA-N 424.563 2.357 0 1 HEAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccccc1 95794502 YTXYBOFZEHEFQH-FFZOFVMBSA-N 413.449 2.338 0 1 HEAF CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1[C@H]1CCOC1 96272669 PBCXNVUBDXBJNG-WCQYABFASA-N 411.491 2.341 0 1 HEAF Nc1ncc(-c2ccc3cn[nH]c3c2)nc1C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 101503463 YBXBVWCDUVCWNB-NABOGDBUSA-N 404.474 2.272 0 1 HEAF COc1ccc(Nc2ncc(N3CC[C@H](O)C3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113151506 IMLFYVBAKGAECZ-HNNXBMFYSA-N 418.461 2.442 0 1 HEAF Cc1cnc(C)c(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 116823917 RLRYIHBFLLLKGD-IYBDPMFKSA-N 407.453 2.022 0 1 HEAF CN(C)CCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O 142911710 SPESSSWSVRYWLZ-UHFFFAOYSA-N 424.501 2.077 0 1 HEAF CN1C[C@H](c2ccccc2)[C@@H](NC(=O)Nc2cc3[nH]nc(N4CCOCC4)c3cn2)C1 210699223 CPTWMDDZLHJIBM-MJGOQNOKSA-N 421.505 2.014 0 1 HEAF CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(N)nc3)c2C1=O 225296567 KIJAGFSSWUKBFR-GASCZTMLSA-N 424.505 2.122 0 1 HEAF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 586887195 IEZIDXWKVNRCBK-JTSKRJEESA-N 422.529 2.459 0 1 HEAF C[C@@H](O)[C@H]1CN(C(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1 1772634358 SEEWDBZWWVTNCX-BFUOFWGJSA-N 423.448 2.149 0 1 HEAF Cn1c(CN[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@H](O)[C@H]2O)nc2ccccc21 2356286612 HWWYVRSNQLTWEJ-LAKGBWAGSA-N 406.408 2.355 0 1 HEAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34C2=C[C@@H](O[C@@H]13)[C@@H]1C[C@H](OC)[C@H]2C[C@@H]4[C@H]1[C@H]2O 2356556801 PCBIPQCGIDTUOL-PIAOYGORSA-N 419.562 2.063 0 1 HEAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34C2=C[C@@H](O[C@@H]13)[C@@H]1C[C@H](OC)[C@H]2C[C@H]4[C@H]1[C@H]2O 2356556802 PCBIPQCGIDTUOL-PZEFWJNPSA-N 419.562 2.063 0 1 HEAF CNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCN)n1 13864375 ZJJVECGJQNTMOX-UHFFFAOYSA-N 409.627 2.016 0 1 HEAF CC(=O)c1ccc(N2CCN(S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)nc1 40395279 PQZARRWRPXKNAY-DYESRHJHSA-N 419.547 2.131 0 1 HEAF CCN(CC)C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1 45338522 UVSASTMBIWJYAJ-OAHLLOKOSA-N 409.490 2.098 0 1 HEAF Cn1c(=O)nc2n(CC3CCC(F)(F)CC3)nc(-c3cccc(F)c3)nc-2c1=O 49069080 CNAQTOGHFFPEOJ-UHFFFAOYSA-N 405.380 2.468 0 1 HEAF NCCC(=O)Nc1ccccc1-c1ccc(-c2ccccc2NC(=O)CCN)nn1 71294572 LUXMJANGXGPFND-UHFFFAOYSA-N 404.474 2.385 0 1 HEAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95797701 XHCHUQOIHADEEW-OTNCWRBYSA-N 417.509 2.389 0 1 HEAF C[C@@H]1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O 103240901 TVZPBIBWLNLUKK-LLVKDONJSA-N 420.922 2.252 0 1 HEAF C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 137607846 FCUKEHVAKLVDOY-KNGJJONBSA-N 423.557 2.435 0 1 HEAF COc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O 143039362 FOLJWRCFTUIJDT-QGZVFWFLSA-N 421.453 2.331 0 1 HEAF NC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1ccc(CN2CCOCC2)cc1 150034638 XISZFSQTCZQVQU-UHFFFAOYSA-N 423.498 2.389 0 1 HEAF COc1ccc2cccc(OCC(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c2n1 220138432 UGLJLGAPPPJZLG-HXUWFJFHSA-N 421.497 2.158 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C 299812564 MULICLCRGFYQJF-ZDECMJPVSA-N 406.519 2.432 0 1 HEAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(O)nc(O)nc4[nH]3)CC2)cc1 586955571 RHAWQSRLOKEMPM-UHFFFAOYSA-N 417.491 2.456 0 1 HEAF C[C@@](c1ccc(-c2cnc(N)nc2)nc1)(c1noc(N2CCC(O)CC2)n1)C1CC1 1772618435 DPIJGXRUXODLAP-OAQYLSRUSA-N 407.478 2.181 0 1 HEAF COCCOc1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3[C@H](C)CO)n1)C2 1772622139 MVTXFSNDWXCZAL-CQSZACIVSA-N 409.446 2.079 0 1 HEAF CCOC(=O)[C@H]1O[N+]([O-])=C(c2ccccc2)[C@@H]1c1cc(OC)c2c(c1OC)OCO2 1857745652 CIBLCYVOCKVBST-KXBFYZLASA-N 415.398 2.393 0 1 HEAF CC(C)S(=O)(=O)NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O 2356287163 DDMNKORAOMKJQP-SXLOBPIMSA-N 424.519 2.032 0 1 HEAF C[C@@H]1CC[C@@]2(O)[C@@]13CC(=O)[C@@]1(C)[C@@](OC(=O)C=Cc4ccccc4)(OC[C@]21C)[C@H]3O 2356425032 DAVDSZXSTXBKDG-PWAQKKHZSA-N 412.482 2.477 0 1 HEAF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](O)C2=C[C@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 2356479622 XDZLKLVDXRPOQO-RPJLFTGASA-N 424.534 2.115 0 1 HEAF COC(=O)c1sccc1S(=O)(=O)N1CCC[C@H](N(C)CCc2ccccn2)C1 12304332 DNLQODQOKBYYOY-INIZCTEOSA-N 423.560 2.257 0 3 HEAF CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4546602 PIYKBADKSQEHHA-ZWKOTPCHSA-N 415.490 2.158 0 1 HEAF O=C1COc2ccc(Cl)cc2N1C[C@@](O)(Cn1cncn1)c1ccc(F)cc1 45389044 QQRFWFIBZRWTDD-IBGZPJMESA-N 402.813 2.384 0 1 HEAF CN(CCc1ccccc1)Cc1cn(C[C@H](O)COC(=O)NCc2ccccc2)nn1 82151917 SWIIKUYLACGAIY-QFIPXVFZSA-N 423.517 2.240 0 1 HEAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95887672 ZCDZHCWZNJFIKB-DTDBQYNISA-N 417.333 2.239 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)Nc2ccccc2)O[C@@H]1CO 95904654 SIFFKIXAGPELPO-BRWVUGGUSA-N 400.435 2.126 0 1 HEAF CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC(F)(F)C[C@H]3COC)ccc21 96271851 YGAZOKVINIORNI-LBPRGKRZSA-N 416.446 2.061 0 1 HEAF O=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncncc12 113489043 JNWABAXVUQVDAF-UHFFFAOYSA-N 407.402 2.220 0 1 HEAF O=C1C[C@H](c2ccccc2)NCCCCN2C[C@@H](CN1)[C@H]([C@H](O)c1ccccc1)C2=O 197558413 SHBCCFGHZDXOET-LUGTWXOSSA-N 421.541 2.426 0 1 HEAF CNS(=O)(=O)c1cc(-c2nc3c(Cl)ncc(Br)c3[nH]2)n(C)c1 586947017 ILRREZVKPRJHFK-UHFFFAOYSA-N 404.677 2.287 0 1 HEAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587258946 BMNWSTNFVFENBA-INIZCTEOSA-N 406.450 2.245 0 1 HEAF COc1cc2c3c(c1)O[C@H](c1ccccc1S(=O)(=O)N1CCOCC1)[C@@H](C2)C3=O 587447730 DSBSJLZDVXMJAJ-HRAATJIYSA-N 415.467 2.205 0 1 HEAF CCOC(=O)C(C(=O)OCC)[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962984925 ADLXSCJLNYQVBW-ADLMAVQZSA-N 419.808 2.175 0 1 HEAF COC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1857608303 PLEGOBVEGCXMTF-ZDUSSCGKSA-N 400.362 2.128 0 1 HEAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](COC)C2 1857764841 QQIOPQWEJDWBRN-CQSZACIVSA-N 403.431 2.381 0 1 HEAF OC[C@@H]1[C@H](O)C[C@@H](NCc2cccnc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356288818 LJCNSMYJMFKABA-NPDDRXJXSA-N 408.477 2.368 0 1 HEAF O=C(c1ccccc1F)N1C[C@H]2COCCN2C2(CN(Cc3ccccc3F)C2)C1 2356480568 IWQPHOPZWOCCMA-SFHVURJKSA-N 413.468 2.376 0 1 HEAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C[C@H](CO)[C@@H](CO)C2)OCO3 1575134 ZUAQWZLKNXICFA-HUUCEWRRSA-N 402.443 2.424 0 1 HEAF O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 4238276 ZHMOROIIRLPDGP-UHFFFAOYSA-N 416.460 2.451 0 1 HEAF CC(=O)c1c(C)nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c1N 26003128 MYCZRFDEHPAMHO-UHFFFAOYSA-N 403.914 2.202 0 1 HEAF CC1([C@@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](N)[C@H]2/C=C/c2ccccc2)OCCO1 28713317 QVDVNKDWZYLKTE-FCKVBJIASA-N 422.481 2.113 0 1 HEAF O=C1CNCCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40849108 XEFIDAFGQLWWHR-UHFFFAOYSA-N 420.404 2.052 0 1 HEAF CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCS(=O)(=O)CC2)c1 45388740 MPUBOOZTCLFQDW-UHFFFAOYSA-N 416.565 2.097 0 1 HEAF Cn1cnc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1 64559306 OHRBGTHVWHYQAM-UHFFFAOYSA-N 423.498 2.196 0 1 HEAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccccc1 95797250 YTXYBOFZEHEFQH-LSTHTHJFSA-N 413.449 2.338 0 1 HEAF C[C@@H](CO)Nc1nccc(-c2ccn([C@@H](CO)c3cccc(Cl)c3)c(=O)c2)n1 144900018 NKAVHJHUSNOMII-UGSOOPFHSA-N 400.866 2.333 0 1 HEAF O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1 169352071 VIYCCCHLLWDXDN-UHFFFAOYSA-N 406.533 2.380 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1 169701387 AIJWSTPDSILCOZ-BEFAXECRSA-N 407.453 2.164 0 1 HEAF CC(=O)c1ccc2c(c1)[C@H](c1cn(C)nn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962635100 UDIPYUMYTWWQPE-DLBZAZTESA-N 400.435 2.354 0 1 HEAF CCOC(=O)[C@]1([C@H]2CCCC2=O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974833 LRARZMPREUCGOG-PCULOGHHSA-N 401.793 2.345 0 1 HEAF CO[C@H]1CN(Cc2ccc(C)cc2)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772571492 JZDLEPJVERNDNL-ICSRJNTNSA-N 423.517 2.234 0 1 HEAF C[C@]1(c2ccc(NC(N)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857558497 KSWPSUJUOOZPCB-LJQANCHMSA-N 402.357 2.105 0 1 HEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H](C)O[C@](C)([C@@H]3O)[C@@H]2O)c1C 2356689700 UFQDHYJVPQGCMX-VSSUOPHKSA-N 404.459 2.139 0 1 HEAF CCCCC[C@@H]1OC(=O)C[C@H](O)[C@H](O)C=C[C@H](O)[C@@H]1OC(=O)C(C)=C[C@H](C)CC 2356718015 IRLIXJLJAAXRFK-GWRIXIQFSA-N 412.523 2.425 0 1 HEAF CC(C)N(C)c1ncnc2c1ncn2[C@H]1CN(Cc2cccs2)C[C@@H](CO)O1 61906043 CSPJALFXINSRRI-GOEBONIOSA-N 402.524 2.124 0 3 HEAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)cccc4c3=O)C[C@@H]21 601730 KKPIEWMOXUDHDQ-HNAYVOBHSA-N 421.497 2.369 0 1 HEAF Cc1ccc(S(=O)(=O)C2(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)cc1 2467296 PCIDTROKYRBWLX-DLBZAZTESA-N 412.511 2.109 0 1 HEAF CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O 32296285 RIUQIOHIZIJIQO-OECSREOESA-N 412.479 2.401 0 1 HEAF COc1ccc2c(c1)SCC(=O)N2C[C@](O)(Cn1cncn1)c1ccc(F)cc1 45373130 CUGNEADJFVHDHR-HXUWFJFHSA-N 414.462 2.453 0 1 HEAF CNC[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95732883 DTSMYPYKMZUDTF-BXTJHSDWSA-N 422.522 2.481 0 1 HEAF CC(C)Oc1nc(N[C@@H]2CCOC2)ncc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 101585019 GQBVRCDDSNTLFU-GIYHFDDASA-N 416.522 2.134 0 1 HEAF NCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168528036 MSKGKKJWVBWANO-QKPAOTATSA-N 404.308 2.291 0 1 HEAF Cc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc(NCCN2CCOCC2)c1C 205236389 HTUXTXSNZWZHAN-UHFFFAOYSA-N 410.566 2.256 0 1 HEAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2cnn(C(F)F)c2c1 223220167 UTLZGMPHZFTVAF-NWDGAFQWSA-N 417.424 2.141 0 1 HEAF Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21 653912904 SJAWBUCODUVBSE-GJZGRUSLSA-N 424.505 2.263 0 1 HEAF CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CC[C@@H]4O)CCC3)c1 1772639970 WQSJDBCQPVAXIG-INIZCTEOSA-N 420.487 2.486 0 1 HEAF COCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)CC(C(=O)N(C)C)=C1C 61920984 YLNIEOOBTLCUPI-HNNXBMFYSA-N 407.536 2.002 0 3 HEAF COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccc(C)c(C)c3)C2=O)cc1OC 13763642 KLKUYQFIUYGVGO-UHFFFAOYSA-N 404.444 2.478 0 1 HEAF Cc1nc2cnccc2n1CC1CCN(C(=O)CN(C)C(=O)c2ccc(N)cc2)CC1 13863949 DKKXSGWJGWVPLU-UHFFFAOYSA-N 420.517 2.333 0 1 HEAF O=C(N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]2C1)C1CCCCC1 36355925 IJMNLYJZIGUHEJ-CEXWTWQISA-N 417.937 2.437 0 1 HEAF biogenic O=C(c1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1ccncc1 95667297 BIOZUQUMWWBYOE-YADHBBJMSA-N 400.482 2.332 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CC1)O2 95702161 SIJPZQDRGHZOCT-KMPIFQEJSA-N 401.507 2.203 0 1 HEAF COC1CCC2(CC1)Cc1ccc([C@@H](O)C(F)(F)F)cc1[C@@]21N=C(N)N(C)C1=O 150127756 CHYZMHUZMOSBMP-JIYWRPDWSA-N 411.424 2.396 0 1 HEAF CCOCCN1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@@H](C)C2=O)C1 169370263 MIPGLAKJESYWKY-SJORKVTESA-N 402.491 2.491 0 1 HEAF Cc1nc2c(c(=O)n1C)CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 169711757 GWOAUEMTLDKEIE-UHFFFAOYSA-N 405.437 2.204 0 1 HEAF Cc1cccnc1[C@@H](C)Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205052097 OWJKAZDSLFBCOT-PWDRSIHYSA-N 418.461 2.360 0 1 HEAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc(Cl)c2)CC1 261128459 KQONSXLQFOLHMD-ILRDRHFLSA-N 401.894 2.201 0 1 HEAF O=S(=O)(c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1)N1CCOCC1 586912516 VDKXARAZKOFDRZ-UHFFFAOYSA-N 413.455 2.222 0 1 HEAF Cn1nc(-c2nc3ccc(Cl)nc3[nH]2)c(I)c1C(=O)O 587180108 MEPAAJJDEAJRGC-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)c2c(N)ccc(N)c2C(=O)c2c(N)ccc(N)c21 587392163 XNUYLLADUDXCKD-UHFFFAOYSA-N 415.453 2.359 0 1 HEAF CC(=O)C[C@]1(CCN2C(=O)c3ccccc3C2=O)N[C@H](C(=O)O)Cc2cccc(F)c21 962900647 RZERCTPCOKDXHR-MBSDFSHPSA-N 424.428 2.285 0 1 HEAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@@H]4[C@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356752015 HBILWPJKXRVWAT-FINCRGOTSA-N 415.534 2.335 0 1 HEAF COc1ccccc1N(C[C@@H](O)Cn1ccnc1C)S(=O)(=O)c1ccccc1 895619 HZSKYPCMDGWLPC-KRWDZBQOSA-N 401.488 2.457 0 3 HEAF CCc1ccc(NC(=O)C[S@@](=O)CC(=O)NC[C@@H]2OCCc3ccccc32)cc1 4906482 SWYHBYWDWIYXPS-AFJIDDCJSA-N 414.527 2.366 0 3 HEAF Cc1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)nc1 4925448 KWLBNMLPHKMGTM-OAHLLOKOSA-N 405.505 2.336 0 3 HEAF COc1ccc(OC)c(S(=O)(=O)N2C[C@H]3ON=C(c4ccccc4C)[C@H]3C2)c1 205223958 ZHUCNDSOYAXFAF-FUHWJXTLSA-N 402.472 2.436 0 3 HEAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCC[C@H]21 3831407 HDACQVRGBOVJII-CJSSEVFESA-N 416.518 2.383 0 1 HEAF CN[C@@H](C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1)C(C)C 13444851 XSLVAIIZNFBGBI-OAQYLSRUSA-N 401.551 2.436 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)c3c1c2CCN3 26393983 NPJGDLLQWZITOC-QHCPKHFHSA-N 419.437 2.056 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c2cccs2)[C@@]2(C)CC[C@@H]1C2 26571736 MHIFJQGGWYMHDA-PYSIISAUSA-N 408.520 2.465 0 1 HEAF O=S(=O)(C1=C(Cl)N[C@@H]2SC=CN12)c1cn([C@@H]2CCNC2)c2ncccc12 55646902 JLAWXYIPKGMPKY-HWPZZCPQSA-N 409.924 2.117 0 1 HEAF CN(C)C(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 62179137 IUEIIGPXPHNOQO-ITKJHBIQSA-N 414.502 2.023 0 1 HEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)N[C@@H]4CCCCNC4=O)C3)co2)cc1 82069340 ZXPPHLZEDKZGGV-ZWKOTPCHSA-N 424.501 2.287 0 1 HEAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)NC(C)C)CC(=O)N4[C@H]3CO)cc2)cc1 95798092 SYHUBDPEGZLAKX-FUPPJEDESA-N 423.513 2.451 0 1 HEAF CCCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 95881341 BOSBVEBHQCMKDU-RRGOUWDNSA-N 421.541 2.481 0 1 HEAF CCCOc1nc(N2CCOCC2)ccc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 101550003 LRCQUGPOBAMTNE-FWKLOJAZSA-N 415.534 2.376 0 1 HEAF CN(C)S(=O)(=O)c1cnc(NCC2CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146652466 JOLWBUQNYKAJRU-UHFFFAOYSA-N 401.492 2.001 0 1 HEAF CN(C)C(=O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 149582656 ASNCBWCDJMZVSE-MRXNPFEDSA-N 414.416 2.376 0 1 HEAF COc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC(N)CC3)n2)cc1 203758062 FVAXCXHKGMJCLC-UHFFFAOYSA-N 419.489 2.309 0 1 HEAF Cc1nc(C(C)(C)NC(=O)c2ccc(N3CCC34COC4)c(OCC3CC3)n2)no1 206690745 YRZMKDVUWVUNBV-UHFFFAOYSA-N 413.478 2.206 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(CO)cc2[nH]1 586945567 JEQOOESEYCYLMU-HNNXBMFYSA-N 401.488 2.488 0 1 HEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587256288 DOGYVQIHLHHQTR-SNVBAGLBSA-N 407.414 2.458 0 1 HEAF Cc1nn(-c2ccccc2)c(O)c1NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2 618015027 QGLUSAGKTOBATF-UHFFFAOYSA-N 419.484 2.017 0 1 HEAF CCc1ccccc1-n1c(C)cn2c3c(=O)n(Cc4cc(C)no4)c(=O)n(C)c3nc12 621431877 WFSOLKSFUCNUHY-UHFFFAOYSA-N 418.457 2.354 0 1 HEAF CCOC(=O)C[C@H](C[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32)C(=O)OCC 963039563 YGVUFHBORSLUTG-ZCCHDVMBSA-N 402.491 2.478 0 1 HEAF CNC(=O)C[C@H]1COc2ccc(Cl)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1857561796 NKLKXXWOFGFVKN-ZDUSSCGKSA-N 415.833 2.215 0 1 HEAF CC[C@@H]1[C@@H]2CN(C(=CC(=O)O)[C@@H]3C[C@H](C)C(=O)O3)CCC[C@H]2O[C@]12C=C(C)C(=O)O2 2356421664 QBSQMYMHHWHZDC-SPMATGEUSA-N 419.474 2.243 0 1 HEAF CCOC(=O)C[C@@H]1CCN(C(=O)CC(C)(C)C)C[C@H]1CCN1CCC[C@H]1C(N)=O 2356869105 XHZLTEDDOKICNY-KSZLIROESA-N 409.571 2.180 0 1 HEAF O=C(NCc1ccc(Cl)cc1)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4cccnc4)C(=O)[C@H]13)O2 104470379 IWHAHSURAGHBBL-IWQHBPENSA-N 409.873 2.333 0 3 HEAF C[C@H](CC(=O)O)N1CCC(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 13440602 IAGDYZSYUXWMJO-GOSISDBHSA-N 414.550 2.476 0 1 HEAF Cc1c(F)c(N2C[C@H](N)[C@H]2C)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 28226928 IURQKXYPTWLFIG-RNCFNFMXSA-N 418.375 2.345 0 1 HEAF COc1cc([C@@H]2Oc3cc(OC)c(OC)c(OC)c3C(=O)[C@@H]2O)cc(OC)c1O 40876583 AXQLADWUPPDGGJ-ROUUACIJSA-N 406.387 2.113 0 1 HEAF CC(=O)N1C[C@H](Oc2cccc(F)c2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1 49112815 USNNNBJEPXKOFF-RTWAWAEBSA-N 403.498 2.281 0 1 HEAF COc1cc2c(c(OC)c1O)[C@H]1c3c(cc(OC)c(O)c3OC)OC[C@@H](C2)[C@H]1CO 72142745 VCZWWJGHKZTTAS-QFSBIZTOSA-N 418.442 2.437 0 1 HEAF in-vitro CNC(=O)c1c(NC(=O)c2nc(C(C)C)ncc2Nc2cncc(F)c2)cnn1C 169701813 SLRQQDIKONMICF-UHFFFAOYSA-N 412.429 2.223 0 1 HEAF Cc1ccc(-n2nc(C3CCNCC3)cc2NC(=O)c2cnn3cccnc23)nc1 204757010 IRPDTEORZHGFIQ-UHFFFAOYSA-N 402.462 2.338 0 1 HEAF O=C(O)c1nn(Cc2nc3cc(F)c(F)cc3[nH]2)cc1I 587186434 WLKPYWOGMGGJQT-UHFFFAOYSA-N 404.114 2.389 0 1 HEAF Cc1ccc([C@H](Nc2c(NC3=CC=CN(C)[C@@H]3O)c(=O)c2=O)[C@@H]2CCCS2)o1 1772645020 WOBYQWNRYZGWRU-AUSJPIAWSA-N 401.488 2.306 0 1 HEAF Cc1c(-c2cccc(OC(F)(F)F)c2)n(C)c2c(=O)n(CCCO)c(=O)n(C)c12 1857599848 XVFFEZVCXDVKGK-UHFFFAOYSA-N 411.380 2.295 0 1 HEAF Cc1ccc2nc(C[C@H]3CN(C(=O)N4CCOCC4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356734366 JZQGGAIVVBDKAK-CVEARBPZSA-N 400.479 2.279 0 1 HEAF COc1ccc([C@H]2[C@H](C(=O)N3CCC(C(N)=O)CC3)c3ccccc3C(=O)N2C)cc1 3657856 DAGPQXLWORTYAN-RTWAWAEBSA-N 421.497 2.330 0 1 HEAF COCCOc1cc(C)c2c(c1C)[C@H](O)[C@@H]([C@H](C)C(=O)N1CCN(C)CC1)CC2 20504610 XENMHGKYQJRZGQ-DKZVUGQWSA-N 404.551 2.335 0 1 HEAF biogenic O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072658 QOYVDYMLGOBJKD-WBVHZDCISA-N 412.515 2.200 0 1 HEAF CN1CCN(c2nc(NCCn3c(O)csc3=O)c3cc(Cl)ccc3n2)CC1 169729102 DSRXXTJIVRHTFG-UHFFFAOYSA-N 420.926 2.076 0 1 HEAF N[C@](CO)(CCc1ccc(-c2coc(-c3ccco3)n2)cc1)COP(=O)(O)O 299836317 NDTGDISEGQCNIK-SFHVURJKSA-N 408.347 2.333 0 1 HEAF NS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1 299855629 BBWSGQDBKFSUIV-UHFFFAOYSA-N 413.503 2.032 0 1 HEAF N=c1[nH]c2nc(-c3sccc3S(=O)(=O)NCc3ccco3)nc-2c(Cl)[nH]1 586946471 YQHHVRDOBMADCK-UHFFFAOYSA-N 410.868 2.170 0 1 HEAF O=C(Nc1ccccc1Cl)c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 587060290 KCAIJDCSDCXRHI-UHFFFAOYSA-N 420.878 2.490 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(N)(=O)=O)(C(F)(F)F)N1 587708152 ZMNNVTMEIWDNLO-KGFZYKRKSA-N 405.211 2.169 0 1 HEAF Nc1ncc(-c2cc(N3CCCOCC3)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F 653684999 FCIJGJWNQTYELT-ZDUSSCGKSA-N 424.427 2.497 0 1 HEAF C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cncc3[nH]ccc23)n1 1857765598 RIAAGYPMCVIWMN-CYBMUJFWSA-N 413.503 2.279 0 1 HEAF CC(=O)O[C@@H]1C(=O)[C@H]2[C@]3(C)[C@H](CC(=O)O[C@@]3(C)C[C@H]3[C@@H](C)C[C@@H](O)C(=O)[C@]32C)[C@@H]1C 2356478437 DZLOCFUAYHTQEF-FNHGSKQPSA-N 420.502 2.077 0 1 HEAF CC(=O)OCC1=C2C(=C[C@](C)(O)CCC(=O)[C@@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O 2356490552 NBTFKBRLSOXNHP-YOKWENHESA-N 420.458 2.305 0 1 HEAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OCc2ccccc2)cc1 2356842181 MLNVGVGMTLNMSV-MXEMCNAFSA-N 407.474 2.330 0 1 HEAF CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21 6899778 KFZKCVPMYQGTSU-UHFFFAOYSA-N 405.907 2.370 0 3 HEAF CCN1C(=O)C[C@](CC(=O)N2CCC[C@H](O)C2)(c2cccc(C(F)(F)F)c2)C1=O 11783623 VFVSXEWYNMIRHZ-HNAYVOBHSA-N 412.408 2.095 0 1 HEAF COc1ccccc1N1CCN(CCCn2c(=O)ccc(=O)n2-c2ccccc2)CC1 13839390 GBFVASGLDJOASI-UHFFFAOYSA-N 420.513 2.220 0 1 HEAF COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](O)[C@H]1OC 14685441 MDJQWFFIUHUJSB-VOHVMJQNSA-N 414.502 2.281 0 1 HEAF CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)s1 20487905 WCCYUXHIURQMQL-UHFFFAOYSA-N 417.516 2.443 0 1 HEAF CCNC(=O)c1cc([C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)ccc1O 26998216 KRDFMBPIXBJVNS-OAQYLSRUSA-N 424.501 2.155 0 1 HEAF COC(=O)CN1C(=O)C2(CCN(C(=O)C3CCC(OC)CC3)CC2)c2ccccc21 28529001 MNBXOKUKNQUBOM-UHFFFAOYSA-N 414.502 2.272 0 1 HEAF NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 28827004 JMVFRBIAXHMBPB-PKOBYXMFSA-N 417.402 2.489 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 40164250 UYVVLXVBEQAATF-SGPHTNJTSA-N 424.578 2.420 0 1 HEAF in-man C[C@@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 40914478 FCUKEHVAKLVDOY-JWMUORBZSA-N 423.557 2.435 0 1 HEAF N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1ccccc1F 42923909 JKNMLQBDAFABJN-MSOLQXFVSA-N 419.522 2.055 0 1 HEAF CC(C)(Cc1cccc(C(=O)O)c1)NC[C@@H](O)c1ccc(O)c2c1OCC(=O)N2 45245497 UICJAHNVFDQTOS-MRXNPFEDSA-N 400.431 2.066 0 1 HEAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95903073 WARQVQDGSWZACN-RWSUSOHTSA-N 414.502 2.336 0 1 HEAF Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1ccccc1C)c(C)[n+]2[O-] 102932341 HWGJBSUQDFKGBD-UHFFFAOYSA-N 407.426 2.121 0 1 HEAF Nc1nc2c3c(NCCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 116238617 XSJLFCRREWZEQR-UHFFFAOYSA-N 410.409 2.113 0 1 HEAF CC(=O)OCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2 238758257 ADGOFPAXWRMONQ-UHFFFAOYSA-N 418.354 2.293 0 1 HEAF O=C(c1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1)N1CCN(CCO)CC1 587053294 BQAINXRASZOUBZ-UHFFFAOYSA-N 400.866 2.339 0 1 HEAF CCOC(=O)C[C@H]1COCCN1C(=O)c1cc(COc2ccc(F)c(F)c2)on1 11815965 WFOGYBWWUXWEDG-LBPRGKRZSA-N 410.373 2.326 0 3 HEAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCCOC)C2 199217931 RRSAEXDXAORRDW-ZHRRBRCNSA-N 418.490 2.398 0 3 HEAF CCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2n(CC)c1=O 13826991 LQQAQBSWFBFMOU-CMDGGOBGSA-N 400.435 2.122 0 1 HEAF Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccccn3)sc12 38467173 YWTNZWTWPXOTMS-UHFFFAOYSA-N 406.467 2.204 0 1 HEAF CC[C@@]1(OC(=O)[C@@H](C)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 40392610 XEBNVDHLQJHJHP-SPSFWMDKSA-N 420.421 2.011 0 1 HEAF Cc1nc(-c2ccccc2)oc1C(=O)N[C@@H](C)CN1CCN(c2ncccn2)CC1 45357299 DANINDGGUCIDLY-INIZCTEOSA-N 406.490 2.381 0 1 HEAF C[C@@H]1C[C@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O 72116212 SNNCRIDWWYUSON-ZHROGFKVSA-N 411.498 2.278 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95798442 RCFRLLHUURJRTE-FUDKSRODSA-N 405.498 2.436 0 1 HEAF Cc1cc(C)nc(N2CC[C@@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)[C@H]3C2)n1 96282654 FLWWBLDVCVQTRI-BEFAXECRSA-N 407.453 2.164 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/CO 169335483 INGCLLMQGYHZLU-UQGMDBNTSA-N 413.470 2.004 0 1 HEAF CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O 230520268 PNONBGCPQRQQBB-ZWKOTPCHSA-N 412.575 2.369 0 1 HEAF in-vitro C/C=C(\C)C(=O)O[C@H]1C[C@H]2O[C@]23C[C@]2(OCC)OC(=O)C(C)=C2[C@@H](O)[C@]3(C)[C@H]1C 238735124 POPWVNXWRXFZFY-XUYOLHHUSA-N 406.475 2.419 0 1 HEAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1 586901644 UUXRBLKWRBRAIW-KRWDZBQOSA-N 405.476 2.424 0 1 HEAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586939891 SZSBVVKLGQPLOA-ZETCQYMHSA-N 424.355 2.385 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(=O)(=O)NCCCC(=O)O)cc1)O2 587409703 NUBZFVYCPFXEQX-GOSISDBHSA-N 418.471 2.427 0 1 HEAF O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)c1cccnc1 1772643416 UKWZRQGBLOXLAI-CALCHBBNSA-N 400.446 2.362 0 1 HEAF Cc1cc(C)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1 1857580137 XGGIWANUOALMMP-UHFFFAOYSA-N 408.436 2.104 0 1 HEAF CO[C@]12C[C@@H]3[C@H](CC[C@]4(O)[C@](C)(CO)CC[C@H](OC(C)=O)[C@@]34C)[C@H](C)C1=CC(=O)O2 2356395492 QMDBCTVCXFOMKQ-OKEYCRTRSA-N 422.518 2.340 0 1 HEAF CNC(=N)N1C=CC[C@@]23[C@H]4CC[C@@](C)(CC[C@H]12)[C@]31C[C@](O)(COC)C(C(=O)O)=C1C4 2356497065 YJIMNOKVZKHGQJ-MNFULTFNSA-N 415.534 2.478 0 1 HEAF O=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)c1ccccc1 2356765447 RZNOYJSVSLLEPI-DNVJHFABSA-N 419.573 2.344 0 1 HEAF C[C@@H]1CNC(=O)c2c(C(=O)NCc3ccc(CNC(=O)OC(C)(C)C)cc3)ncn21 61921868 WLVUMGHLBVIRKD-CYBMUJFWSA-N 413.478 2.142 0 3 HEAF CN([C@@H]1CCc2c(c3cccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1 43023994 DBIFFPLSGSBZGY-CQSZACIVSA-N 417.462 2.438 0 1 HEAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081251 HCVIWEMCVJPYOE-UONOGXRCSA-N 416.503 2.040 0 1 HEAF CC(=O)NCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccco1 82142966 JFYWREHZVYGCEI-UHFFFAOYSA-N 411.437 2.396 0 1 HEAF CCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82210460 KPBHXVLYWJRMQA-SFHVURJKSA-N 419.485 2.401 0 1 HEAF CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21 95563147 DVLSCUFBZDTCRX-OAHLLOKOSA-N 409.490 2.480 0 1 HEAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NC1CCC1 101618062 XWBQMUCPNPVEKU-UHFFFAOYSA-N 410.455 2.364 0 1 HEAF C[C@@H](CF)Nc1cc(-n2ccc3cncnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772586735 OGEZLJGKMHUYIX-BLLLJJGKSA-N 418.448 2.424 0 1 HEAF C[C@H]1CCN(c2ccc(Cn3cc(C(=O)N[C@@H]4CCc5[nH]c(=N)ccc54)cn3)cn2)C1 1857751489 VBXFERGVTGHWOF-MGPUTAFESA-N 417.517 2.397 0 1 HEAF CSc1ncc(C(=O)N=c2c(Cl)c[nH]cc2Cl)c(N2CCOCC2)n1 1857772313 XRLOXWGBBPCIHL-UHFFFAOYSA-N 400.291 2.411 0 1 HEAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)c3c(-c4ccccc4)noc3C)[C@@H](O)[C@H]2O)n1 2356290510 VMQCIFRFTSSWNM-KLDKWKSESA-N 423.469 2.273 0 1 HEAF CO[C@]12C[C@@H]3[C@H](CC[C@]4(O)[C@](C)(CO)CC[C@H](OC(C)=O)[C@]34C)[C@@H](C)C1=CC(=O)O2 2356395491 QMDBCTVCXFOMKQ-OHMJGZHHSA-N 422.518 2.340 0 1 HEAF COC(=O)[C@@H]1[C@@H](C(=CC=CC(C)(C)O)COC(C)=O)CC[C@@]2(C)C[C@@]1(O)CC[C@@H]2O 2356653110 AZMYPPRBOSDBMG-LEYYSGQMSA-N 424.534 2.284 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(CO)CC[C@H](O)C[C@@H]1C[C@H]3O 2356662462 RFSKRKUKTCLIAV-IUCHPVNDSA-N 424.578 2.421 0 1 HEAF C[C@H]1COc2cc(N3CCN(Cc4ccccc4F)CC3)ccc2S(=O)(=O)N1 95567888 MANWXUNHTQJXGW-HNNXBMFYSA-N 405.495 2.207 0 3 HEAF Cc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCOCC1 3841045 SKDQINSETGJWIL-WVEMUNHJSA-N 408.564 2.116 0 1 HEAF biogenic CC(C)[C@H](NC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)CF 3992382 UDJGEZJRKWTPOZ-BBRMVZONSA-N 416.833 2.089 0 1 HEAF CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cnccn2)C1 4547359 FTERJJZNWZPXFR-UYAOXDASSA-N 412.490 2.072 0 1 HEAF Cc1ccc(-c2nc(C(=O)N[C@H](C(=O)N[C@@H]3CCCCNC3=O)C(C)C)co2)cc1 82069979 YEDOVAOMKOGGSV-AEFFLSMTSA-N 412.490 2.189 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(C(=O)c2cccc(F)c2)C1 95867662 STBWPYRDRIUAJO-GOSISDBHSA-N 409.461 2.356 0 1 HEAF Cc1cccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1-n1nccn1 116828717 RMVQTFNCMRGHFJ-PXNSSMCTSA-N 417.517 2.388 0 1 HEAF COc1cccc(OC)c1O[C@@H]1CC[C@H](NC[C@H]2COc3ccccc3O2)[C@@H]1O 169362560 RYFUCNGARHQDEH-XHHGLIPKSA-N 401.459 2.404 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCC3CNC3)cc2F)cn1 212150845 SVNJGYHMQDJWSI-UHFFFAOYSA-N 413.478 2.030 0 1 HEAF COc1ccc(N2N=C(C(=O)O)[C@@]3(CC2=O)Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587436731 UOTWIHXIGNDFOR-QRQCRPRQSA-N 422.393 2.068 0 1 HEAF NS(=O)(=O)c1cccc(-n2c(S)nc3c(Br)cccc3c2=O)c1 1772615599 NDSRRFAOGDXANV-UHFFFAOYSA-N 412.290 2.084 0 1 HEAF OC[C@@H]1[C@H](O)C[C@H](NCc2cccnc2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356410944 VAFISSNGLJRUHO-WZYRSQIMSA-N 420.513 2.141 0 1 HEAF CC(C)C(=O)Oc1cc(CO)ccc1[C@@](O)(CO)COC(=O)C=Cc1ccccc1 2356596669 MYUCSSVFNJYWLH-HSZRJFAPSA-N 414.454 2.177 0 1 HEAF CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3c(c4ccccc4n3C)C[C@@H]2C1=O 1489285 UMVKZCLEGWYPLH-UTKZUKDTSA-N 403.438 2.222 0 1 HEAF CC(C)NC(=O)N[C@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@@H]1CO 95675491 IVGXTVZUVQFGHY-ZIFCJYIRSA-N 405.474 2.090 0 1 HEAF COc1cc2c(c(OC)c1OC)[C@H](c1ccc3c(c1)OCO3)[C@@H](CO)[C@H](CO)C2 95910544 KXJNKVPSHWGEKB-YZVOILCLSA-N 402.443 2.346 0 1 HEAF biogenic,in-vitro NC(=O)c1ccc(NCC2(C(=O)Nc3ccccc3)CCNCC2)c2cncnc12 143769966 DVGKVATVEFWTFI-UHFFFAOYSA-N 404.474 2.149 0 1 HEAF CC(C)[C@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 165752860 LYGAZBUPOLXLRE-ZWKOTPCHSA-N 412.469 2.352 0 1 HEAF O=C(O)c1cc(F)cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c12 587134325 NKLHUUJJYBPRIX-UHFFFAOYSA-N 403.313 2.296 0 1 HEAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(N)nc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587238336 CENIXUZOPKFYEI-UYKLKCEZSA-N 404.471 2.196 0 1 HEAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCCCC2)cc1 2356322226 IPSGFVHZMCZQOF-QRVBRYPASA-N 407.580 2.170 0 1 HEAF O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@H]1CC(=O)N(C2CCCC2)C1 4669411 GGFUASZTODAVCH-SFHVURJKSA-N 416.541 2.245 0 3 HEAF COc1cc(C(=O)N[C@@H](C)CCn2cccn2)ccc1OC1CCN(C(C)=O)CC1 12053324 BKWMABHQUJZMGH-INIZCTEOSA-N 414.506 2.490 0 3 HEAF CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](OC)[C@H](C)COC(=O)CCC[C@H]1C 7998231 WWJKBPPDFFOWAN-FJLKMUNVSA-N 413.511 2.010 0 1 HEAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]cnc2[C@@H]1CN1CC[C@H](O)C1 26284289 IEANSZPCUCEGTM-GUYCJALGSA-N 409.317 2.452 0 1 HEAF COCCNC(=O)[C@@]12C[C@@H]3C[C@H](CCOC)[C@@H]1N(CCc1c2[nH]c2ccccc12)C3 101972586 OLGJSZRDLAADNK-UZCJZYLFSA-N 411.546 2.471 0 1 HEAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cccc(CO)c2)c1 146438492 FFSWWBCBRBSNIN-UHFFFAOYSA-N 418.496 2.294 0 1 HEAF CS[C@@H]1C(=O)N(C)[C@](Cc2ccc(O/C=C/[C@H](C)CO)cc2)(SC)C(=O)N1C 238757769 SNTQEJOLEWMJOL-PVIXBZRRSA-N 424.588 2.429 0 1 HEAF COc1cccc(CO)c1C(=O)N1CC[C@@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 261111434 IDIJBBRKTQVXER-BEFAXECRSA-N 404.470 2.482 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC)c(C)cc3[nH]2)[C@H](C)O)cc1 586938749 QXPWZZQFVFQWKB-SGTLLEGYSA-N 405.476 2.289 0 1 HEAF O=S(=O)(NCCc1nc2cc(Br)ncc2[nH]1)c1ccc(Cl)nc1 586942352 KJBBJNKBDMHICI-UHFFFAOYSA-N 416.688 2.290 0 1 HEAF CCOC(=O)Cc1ccc2nc([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)[nH]c2c1 586958626 KITLNYCZAPZXEE-IBGZPJMESA-N 403.460 2.137 0 1 HEAF CCOc1cc(-n2c(O)cc([C@@H](CC(=O)O)C(=O)O)c2O)c(Cl)cc1C(=O)O 587940090 FVUNZBBHZMRBIT-MRVPVSSYSA-N 413.766 2.282 0 1 HEAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2cccn2C[C@H]1[C@@H](O)c1ccncc1 963473018 QJYKQDDRKJJZPH-SJQULFJYSA-N 405.454 2.103 0 1 HEAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)CO)C1 2356425416 MDDVHTRSSUZFBL-BQPAISJISA-N 408.535 2.224 0 1 HEAF COC(=O)C1=CO[C@H](O)[C@@H]2[C@H]1Cc1nc(C(=O)O)cc3c4cc(O)ccc4n(c13)[C@@H]2C 13308270 DJWXVEDJWPDUBQ-CGTKEWJFSA-N 424.409 2.348 0 1 HEAF biogenic CCN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCN(C)CC5)c1c4n23 13600096 YMTSJBSQRKJYTN-UHFFFAOYSA-N 416.478 2.443 0 1 HEAF CC(=O)O[C@@H]1C=C2C(=O)OC[C@]23CC(=O)[C@H](C)[C@](C)(CCC2=CCOC2=O)[C@H]3C1 15050228 UMGIWYQIMHDLBO-FYYUKHODSA-N 402.443 2.286 0 1 HEAF biogenic CC(=O)Nc1cnn(-c2ccc(C(=O)N3CCN(c4cccc(C)n4)CC3)cc2)c1 19113751 PNJFZZCHMBDWKL-UHFFFAOYSA-N 404.474 2.497 0 1 HEAF COC(=O)c1cc([C@H](O)CN2CCN(c3ccccc3OC)CC2)ccc1OC 26989153 UVISADKXDPWACV-LJQANCHMSA-N 400.475 2.346 0 1 HEAF CCN(CC)C(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(C)nc2ccccc21 45374176 URNYTFMHOBGYHV-FQEVSTJZSA-N 420.513 2.301 0 1 HEAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CC2)O1)NCc1ccc(Cl)cc1 95884835 MFSXOEWYKGTMPK-BURNTYAHSA-N 422.953 2.366 0 1 HEAF Cc1cc(-n2cnc3c(N4CCOCC4)nc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1 96167845 DUYQVSOYBFOLBS-ZDUSSCGKSA-N 423.456 2.391 0 1 HEAF O=C(CN1CCOCC1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100107271 WWKNXMUQAJCLIU-WPLMLURSSA-N 403.526 2.455 0 1 HEAF Cc1nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)nc(C)c1C 116823377 VNBIOEPAPUOFJO-ROUUACIJSA-N 417.517 2.406 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncnn4C)C[C@@H]3C2)n1 116826522 VYLYNEISXXDIDL-IAGOWNOFSA-N 403.490 2.097 0 1 HEAF COCCN1CCN([C@@H](CN2CCC(NC(=O)C(C)C)CC2)c2ccccc2)CC1 198338388 SEYFTNPUQPPIKT-QHCPKHFHSA-N 416.610 2.228 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@H](C)/C(=C6\OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 263638758 WXCVDEUJZBRYIT-ZRMADLKQSA-N 403.475 2.060 0 1 HEAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3ccccn3)(c3nc[nH]n3)N12 962660396 HHXAKQUWMAKBOQ-VXKWHMMOSA-N 400.442 2.138 0 1 HEAF COCn1cc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)nn1 963143029 QRFCSBJZKQSECM-NRFANRHFSA-N 423.473 2.269 0 1 HEAF COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCNCC2)c(=O)c2cc(F)ccc12 1772644901 IDNPTPWRYDBQMT-UHFFFAOYSA-N 422.460 2.051 0 1 HEAF CCCNC(=O)N[C@H]1CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356316143 GZTFABBLWIGZKJ-YJBOKZPZSA-N 424.492 2.307 0 1 HEAF COc1cc(C=CC(=O)O[C@@H](CO)COC(=O)C=Cc2ccc(O)cc2)ccc1O 2356681443 UZVGQMRUCKMBKQ-SFHVURJKSA-N 414.410 2.280 0 1 HEAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)NC[C@H](O)CO 774413 BFUFNXDGSKVYBU-HNNXBMFYSA-N 412.442 2.499 0 1 HEAF COc1c(N2C[C@@H](N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 3955213 JYRHGXXQSIPDDP-IACUBPJLSA-N 405.401 2.058 0 1 HEAF investigational COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(F)cc3F)cc2N)cc1 45260805 FAFMRZOZBNXFQT-UHFFFAOYSA-N 409.370 2.208 0 1 HEAF COc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 58622279 FMJGZLFHGBFKTH-NDRZWUATSA-N 422.330 2.041 0 1 HEAF CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](N)C(N)=O)cc3)cccc12 70718957 BOKYNYGGGWYXPH-SFHVURJKSA-N 413.499 2.029 0 1 HEAF COCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208926 PVLCGQVLBZNMOC-GOSISDBHSA-N 410.449 2.423 0 1 HEAF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(N3CCOCC3)cc1)C1=C(O)CCCC1=N2 104025450 LHWIMOPXHQQJEE-SFHVURJKSA-N 422.485 2.135 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)c1 116822011 FQZSBTFKYQODDS-QZTJIDSGSA-N 403.490 2.191 0 1 HEAF COc1cccc(-c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)n1 148692469 ZBDYJHVPWQTBTB-UHFFFAOYSA-N 419.484 2.205 0 1 HEAF CNC(=O)[C@H]1C[C@H]1c1n[nH]c2cc(NC(=O)N[C@H](COC)c3ccccc3)ncc12 261145029 NSBIWLLKNVDGAR-JKIFEVAISA-N 408.462 2.317 0 1 HEAF COC(=O)c1ccnc2[nH]c([C@H](C)n3ncc(I)c3C)nc12 587181954 JEEYTOOEPNVGQY-QMMMGPOBSA-N 411.203 2.463 0 1 HEAF COC(=O)C[C@H](C(=O)OC)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593298 LETMHIAGEOEDOP-PJUBBZNESA-N 400.383 2.465 0 1 HEAF N[C@H](CS[C@@H](C=CC=CC=CCCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O 2356414518 LDJCPGIDJQSRGG-PMPSAXMXSA-N 415.508 2.039 0 1 HEAF Cc1oc(=O)c2c(c1C)O[C@@]1(C)[C@H](C2)[C@@H](C)CC[C@]2(O)O[C@@H](C(=O)C2(C)C)[C@H]1O 2356852163 QNQZYCSIYIBTGT-XTWUQMPWSA-N 406.475 2.040 0 1 HEAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3OC)cc2n(CCC)c1=O 13679030 TWNMJONJLDKIBA-UHFFFAOYSA-N 415.446 2.450 0 1 HEAF N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncc(F)cn1)Cc1cc(F)c(F)cc1F 43010488 FYJPPDTZOPGILJ-KGLIPLIRSA-N 411.403 2.396 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(CC3CCOCC3)C23CN(C(=O)COC)C3)cc1 95668264 OONYGSFEYWXEGX-KPJYPUMDSA-N 414.546 2.134 0 1 HEAF O=C(OC[C@@H]1[C@H]2c3ccccc3O[C@]1(CO)N=C1SCC(=O)N12)c1ccccc1 95784812 WYDDUGCPZLKMPW-FPDPHYFHSA-N 410.451 2.227 0 1 HEAF COCC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)Nc1ccccc1F)C2 95794475 RRIKJQSNGDPVAG-QUCCMNQESA-N 413.449 2.045 0 1 HEAF CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc([123I])c1O 103039183 CANPFCFJURGKAX-PUOHZLCASA-N 400.250 2.220 0 1 HEAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1 587229715 BWMQVXPMCFEJBQ-ROUUACIJSA-N 400.523 2.432 0 1 HEAF COc1cc(C)c(N)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587250126 UHHMXLCPTIBYDY-UHFFFAOYSA-N 402.476 2.150 0 1 HEAF CN(C)S(=O)(=O)c1ccc2oc(-n3ncc4ccc(Cl)cc4c3=O)nc2c1 587654829 NRQPNWPJPFFZBZ-UHFFFAOYSA-N 404.835 2.431 0 1 HEAF CCCNC(=O)N[C@H]1CCC[C@H](C(=O)NCc2ccc(OC)cc2)CC(=O)N(C)C1 2356638207 VPEAEEXLRBYTGB-ROUUACIJSA-N 418.538 2.038 0 1 HEAF OCCOCN1CNc2c1nc1nc(-c3ccc(Br)cc3)cn1c2O 26935711 LQYZXAMUFRXWQY-UHFFFAOYSA-N 406.240 2.020 0 1 HEAF CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC(=O)[C@@H]3CO[C@H](c4ccoc4)C[C@@]3(C)[C@H]2C1=O 40812424 UOHZVTISHAIGDV-ZHQWZQLBSA-N 404.459 2.472 0 1 HEAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC3CCCC3)CC2)cc1 84733818 PXHUPSZLKUMVDF-UHFFFAOYSA-N 407.492 2.197 0 1 HEAF CC(=O)N[C@@H](C)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)cc1 143399351 OCBDOWJTFWZQSA-HOCLYGCPSA-N 421.501 2.011 0 1 HEAF COc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2 169352672 ONGPJRHQODCQNJ-SNVBAGLBSA-N 412.425 2.333 0 1 HEAF N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1 253636584 SCVRXRIXRGTJCH-RBOXIYTFSA-N 401.404 2.448 0 1 HEAF O=C(CCN1C(=O)N[C@@H]2CCCC[C@@H]2C1=O)NC1CCN(Cc2ccccc2)CC1 618016341 KCPPCKQCLHSPMZ-VQTJNVASSA-N 412.534 2.268 0 1 HEAF CCn1cc([C@@]2(C(=O)O)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cn1 962929864 VCFOGVXFGSBSDJ-SIKLNZKXSA-N 423.425 2.328 0 1 HEAF Cc1c(O)ccc2c1[C@]1(C=C(Nc3nn[nH]n3)C[C@@H](CC(C)C)C1)N[C@H](C(=O)O)C2 963491383 NAUOCWWNVGBVNQ-QTPGKHNVSA-N 412.494 2.460 0 1 HEAF Cc1cc(C)nc(Oc2ccc3nc(C(=O)N[C@H]4CCS(=O)(=O)C4)ccc3c2)n1 1772603098 YSOGQAJPPWIWEW-HNNXBMFYSA-N 412.471 2.351 0 1 HEAF CCC(CC)O[C@@H]1C=C(C(=O)NCc2cc(F)cc(F)c2)C[C@H](N)[C@H]1NC(C)=O 1857631037 VKSLQLHBEOIYLK-XUVXKRRUSA-N 409.477 2.317 0 1 HEAF CC1(C)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@@H]1O 2356311778 PGUDJUZHDACRHE-PKOBYXMFSA-N 400.383 2.066 0 1 HEAF COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NC2CCC(O)CC2)cc1 7981065 HYXYCJATCHYXTG-UHFFFAOYSA-N 418.515 2.207 0 3 HEAF COc1ccc(CNC(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1 36389458 NBTRIJQUNMZQCA-UHFFFAOYSA-N 422.441 2.317 0 3 HEAF CNS(=O)(=O)c1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1 599303 RYTUHJYSYWUTTQ-UHFFFAOYSA-N 411.487 2.218 0 1 HEAF COc1cc2nc(N3CCN(c4nccc(N(C)C)n4)CC3)cc(N)c2cc1OC 25983660 CNBQVDWYYMQIOM-UHFFFAOYSA-N 409.494 2.017 0 1 HEAF O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccccc4)cc3c2=O)cc1 29133856 PUJZVNVUMWERAI-UHFFFAOYSA-N 414.421 2.468 0 1 HEAF O=C(N[C@@H]1C[C@H]1c1ccccc1)c1coc(CN2CCN(c3ncccn3)CC2)n1 55042442 IIFQVYLHTRQOQZ-ZWKOTPCHSA-N 404.474 2.073 0 1 HEAF CN(C)CCOCCOC(=O)CNC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084983 UEPHPLYMIZGUDK-UHFFFAOYSA-N 411.458 2.346 0 1 HEAF CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1 95676734 JUDGCNLDIJTAJU-ATZDWAIDSA-N 405.474 2.490 0 1 HEAF COCC1=C([C@H](O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1 95783729 IYPBVMHGSWAPKG-IRMYBRCSSA-N 421.493 2.477 0 1 HEAF CC(C)[C@@]12NC(=O)[C@H](C[C@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O 101586382 PFHJNLITOLAUAX-RTFZILSDSA-N 400.438 2.213 0 1 HEAF CN1CCCC[C@H](NC(=O)c2ccc(NC(=O)N3Cc4cccnc4C3)cc2)C1=O 140258359 DNXFOZJTEIGKDK-SFHVURJKSA-N 407.474 2.370 0 1 HEAF CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(C(C)C)O[C@H]2[C@@]1(C)F 149969959 LZAMBKJSMJQLGV-FVWVSQKDSA-N 415.362 2.450 0 1 HEAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc(F)c1 205042641 HPDVKNQJQJLLCI-IIBSKXHVSA-N 422.424 2.191 0 1 HEAF N#Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)c2ccsc2c1 223221131 LZGAYPTWSAAVIT-QWHCGFSZSA-N 408.491 2.482 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226095039 MGMSPPLJGNLXOS-CRPGXEFLSA-N 407.352 2.070 0 1 HEAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccc(Br)cc2)nc1O 299816864 VWWGRHNDLXPGKG-UHFFFAOYSA-N 415.291 2.329 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3c(C(N)=O)cnn3c2)N1 587793190 KFIMXTCJEPRZMU-AYVTZFPOSA-N 404.243 2.353 0 1 HEAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccnnc2)C3=O)ccc2c1COC2=O 1772590413 IOZVPGANFCJIPQ-FQEVSTJZSA-N 422.485 2.008 0 1 HEAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@H]2[C@H]1C 2356313511 GDBIZSVVRVBMJM-QAUZABKQSA-N 420.550 2.486 0 1 HEAF COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2Cc3ccccc3CN2)CC1 13525823 IJWGCZQGTQBSAC-QFIPXVFZSA-N 422.573 2.428 0 1 HEAF CCCC[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)N1CCC(C(N)=O)CC1 40862866 CEMJTWNAZJWXSB-KRWDZBQOSA-N 416.547 2.308 0 1 HEAF O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081252 HCVIWEMCVJPYOE-ZIAGYGMSSA-N 416.503 2.040 0 1 HEAF CCCN1[C@H](C(=O)N(C)C)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 95880957 WQVHPWVSUGDJER-MMKMLUHNSA-N 413.493 2.116 0 1 HEAF O=C([C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1)N1CCCCC1 95881164 CVTVRTFVRSCXBP-NEKRIBJYSA-N 407.514 2.025 0 1 HEAF CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]1CO 95906534 LQOUMAMZVDSZDN-ARFHVFGLSA-N 403.401 2.262 0 1 HEAF CC1(c2nc(N3CCOCC3)ncc2C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)CC1 101550109 YKOIHNGPJULCAM-APAQKATDSA-N 412.534 2.034 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cccc(Cl)c4)nc23)N1 117830845 RPCMXNFXSNSLCR-MLPAPPSSSA-N 411.809 2.325 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccnc4-c4ncccn4)C[C@H]3C2)n1 167181640 VWGOVFWOWOXJGQ-CALCHBBNSA-N 401.474 2.154 0 1 HEAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@H]1C[C@H]3O 261496430 IMMADCCLTPCOKH-XTONDMKQSA-N 424.578 2.420 0 1 HEAF endogenous,in-man Nc1nc(O)c2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2n1 587170662 TVCORDZRTVATNG-UHFFFAOYSA-N 400.395 2.248 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccn(C)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587768038 ZNJXZDGFJURUDX-YPMLDQLKSA-N 424.270 2.232 0 1 HEAF O=C(CF)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 653790231 YGUBNOPAOMJZHH-HNNXBMFYSA-N 413.384 2.484 0 1 HEAF COc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1 1857565647 CQRFRGFDQOETGM-UHFFFAOYSA-N 404.421 2.253 0 1 HEAF CCCCc1ccc(Nc2nc(N)c3ccn([C@@H]4C[C@H](CO)[C@@H](O)[C@@H]4O)c3n2)cc1 12405775 HKUYFUJIZVTTMR-UTRMSSBJSA-N 411.506 2.375 0 1 HEAF COC(=O)c1cnccc1N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1 13644369 GCIUXKVYTBFLAH-UHFFFAOYSA-N 423.517 2.415 0 1 HEAF Cc1nc(N2CCC[C@H]2C(=O)NCc2ccco2)nc2cc(S(C)(=O)=O)ccc12 14955289 SYXBDLFLRSMPQC-SFHVURJKSA-N 414.487 2.220 0 1 HEAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnc5)nc4)cc3OC[C@@H]12 73156018 LUOPBXDSYASPHT-HKUYNNGSSA-N 405.414 2.157 0 1 HEAF COc1ccc(S(=O)(=O)NC2CCN(Cc3ccc(OCCO)cc3)CC2)cc1 95785267 UZIGZEJTRRZXGW-UHFFFAOYSA-N 420.531 2.009 0 1 HEAF COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2sccc2COCCF)n1 103199160 ZKZOLODDMFDRPX-UHFFFAOYSA-N 424.863 2.197 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4cccnc4-c4ccn[nH]4)C[C@H]3C2)nc(C)c1C 116828275 GZCZWBDVPLUTNE-CALCHBBNSA-N 403.490 2.395 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@H]3[C@H](O)[C@@H](CO)[C@]12O 238731196 JUUSWGGXNLLISZ-QQTLTMDHSA-N 420.502 2.108 0 1 HEAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1 586940936 KXVUDYITRLGLJR-KTKRTIGZSA-N 405.501 2.365 0 1 HEAF CNS(=O)(=O)c1cc(-c2nc3ncc(Br)c(Cl)c3[nH]2)n(C)c1 586946993 HMVQSOYIODWQID-UHFFFAOYSA-N 404.677 2.287 0 1 HEAF N=c1nc(O)c2c(Cc3ccc(C(=O)NCc4ccccc4C(=O)O)cc3)c[nH]c2[nH]1 1857610809 BBGUOTHUKQSSGG-UHFFFAOYSA-N 417.425 2.295 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)c2ccc(OC)cc2)CC[C@@]1(C)O 2356748836 XBIOUYYXSJHZFD-QKNQBKEWSA-N 418.515 2.226 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(O)c1OC 5410521 KKHOARWEVJJBTK-BTINSWFASA-N 400.383 2.106 0 1 HEAF biogenic CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(Cc1ccccc1)Cc1ccccc1 13780050 QSJHZDKKICVMRR-YTFSRNRJSA-N 408.498 2.472 0 1 HEAF CC1=NC(C)=C(C(=O)OCCN(C)C)[C@H](c2ccccn2)/C1=C(\O)OCCN(C)C 26569761 NVZQVWMKCVLVJU-QOJBNDRUSA-N 416.522 2.366 0 1 HEAF CCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27095035 VAHBSYHWRRVRNN-QZTJIDSGSA-N 419.522 2.318 0 1 HEAF COC(=O)c1ccccc1NC(=S)OCCNC(=O)c1ccccc1C(=O)O 28477334 VJVHXFIBPQVQJN-UHFFFAOYSA-N 402.428 2.315 0 1 HEAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@H]2C(=O)C[C@@H]([C@@H]2C[C@H](C)C(=O)O2)N2CCCC[C@H]1C2=O 33834124 CHQGOWAOLJKTQX-GQJRUFTLSA-N 405.491 2.112 0 1 HEAF biogenic,in-vitro CN1C(=O)N(C2CCNCC2)C[C@@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565465 CJXURVWMEZPCGL-CQSZACIVSA-N 418.847 2.463 0 1 HEAF CCc1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2cccccc1-2 96272001 KMALYFQQEFZAGV-RXFVIIJJSA-N 408.494 2.460 0 1 HEAF COC(=O)[C@H](CNCCc1ccc(OC)c(OC)c1)[C@@H](O)c1ccc2c(c1)OCO2 98082743 VLBJXOFIFFPPNL-IERDGZPVSA-N 417.458 2.087 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 136380432 BSGVQWDGISQETK-DWVCJCLNSA-N 424.578 2.420 0 1 HEAF COC1CCC2(CC1)Cc1ccc([C@H](O)C(F)(F)F)cc1[C@]21N=C(N)N(C)C1=O 150128361 CHYZMHUZMOSBMP-OQIBNCQUSA-N 411.424 2.396 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCN(c2ccccc2Cl)CC1 195353445 QMTGJEPACBJRHG-IPZZXCBHSA-N 413.905 2.186 0 1 HEAF COCCCn1nc(C)c2ccc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 204352554 ZFNJTKXIIDKOGU-HRAATJIYSA-N 400.523 2.422 0 1 HEAF O=C(N[C@H]1CCOC[C@@H]1O)c1cn(Cc2ccc(-c3cc[nH]n3)cc2)c2cccnc12 653805751 DVQIVEMLCDIXIH-FPOVZHCZSA-N 417.469 2.354 0 1 HEAF Cn1c(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]c1=N 2356814511 CIIRCBKHHUJSQR-UHFFFAOYSA-N 403.078 2.129 0 1 HEAF COC(OC)[C@H]1CSCN1C(=O)[C@H]1CSCN1C(=O)OCc1ccccc1 587126 LESSYCUNWACSLT-HUUCEWRRSA-N 412.533 2.219 0 1 HEAF CCOC(=O)C(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 13738815 LBLKMOXIRVMBGA-MOPGFXCFSA-N 414.502 2.124 0 1 HEAF CC1=C[C@@]2(C)C[C@H](C)CC[C@H]2[C@@H](C(=O)[C@H]2C(=O)N3CC[C@H]4C(=O)O[C@@H]2[C@]43O)[C@H]1C 14851149 CNKRTHWUJCSETL-TUWPNTDZSA-N 401.503 2.303 0 1 HEAF O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)N1CCC[C@@H]2CCCC[C@@H]21 20530411 WYYJZKFHHNXXBN-KXBFYZLASA-N 417.531 2.378 0 1 HEAF CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCC1=C[C@@H](OC)[C@H](OC)C(OC)=C12 27730487 QBZZRUYNEOGHLW-SCWSEQNSSA-N 400.475 2.387 0 1 HEAF COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4cccc(C#N)c4)CO[C@H]23)cc1 67899000 NVOMEVCOUSIJNP-DOIPELPJSA-N 409.442 2.440 0 1 HEAF biogenic COc1cc(O)c([C@H]2Oc3cc(OC)c(OC)c(OC)c3C(=O)[C@@H]2OC)cc1O 69482246 FUVIJIQGEQKKHY-XLIONFOSSA-N 406.387 2.464 0 1 HEAF biogenic,in-vitro COC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3C)C1 82196301 CKEALDXWLYNGQE-UHFFFAOYSA-N 408.458 2.157 0 1 HEAF NC(=O)C1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1 96174622 PKHGHFKYJBSJNV-UHFFFAOYSA-N 418.501 2.442 0 1 HEAF CN1CC[C@]2(CCc3c(C(=O)Nc4cnn(Cc5ccccc5)c4)n[nH]c3C2)C1=O 143845726 OHGAJAWPYZELNO-QFIPXVFZSA-N 404.474 2.244 0 1 HEAF COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CN1C 169356831 OGHSNMMKZUJAGI-FNXXIHLHSA-N 411.845 2.247 0 1 HEAF COC(=O)CCn1cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cn1 962668158 OMOAVQCNCYSJDH-DENIHFKCSA-N 408.458 2.182 0 1 HEAF O=C1NCC2(CCOCC2)[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962951002 FWJGAOQFQBOCNO-HXUWFJFHSA-N 410.436 2.479 0 1 HEAF O=C1c2ccccc2S(=O)(=O)N1CCN1CCC[C@H](NCc2ccccc2F)C1 1772599256 UPTYRIPGBWBUQU-KRWDZBQOSA-N 417.506 2.224 0 1 HEAF CC(C)S(=O)(=O)n1cc(C(=O)OC2C[C@H]3COC[C@@H](C2)N3)c2cc(F)ccc21 1772616265 IWFUUTFEPCGGJK-YIONKMFJSA-N 410.467 2.043 0 1 HEAF Cc1noc(C)c1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1 61896715 ATIIVKQFRDFQID-KRWDZBQOSA-N 411.867 2.055 0 3 HEAF COc1ccccc1N1CCN(CCCNc2ncc(O)cc2C(=O)N(C)C)CC1 13764482 RZFDQPASOAFAKR-UHFFFAOYSA-N 413.522 2.122 0 1 HEAF CC(=O)NCC(=O)N1[C@@H](C(=O)N/C=C\c2c[nH]c3ccccc23)CSC1(C)C 29463288 QPRCLFRYVBQNNQ-XZVRFQMRSA-N 400.504 2.071 0 1 HEAF CNc1ccc2c(N)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c(=O)[nH]c2c1 40846031 CAAQXWCBWGARSL-UHFFFAOYSA-N 403.490 2.447 0 1 HEAF CC1=C[C@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 56738536 NVXCKUGWJKKKMW-IUHSPWTCSA-N 409.482 2.198 0 1 HEAF Cc1ccc(NC(=O)C(=O)N[C@@H](c2nc(C)c(CO)s2)[C@H]2CCCCN2)c(F)c1 84757998 YUFBTBRRKDOEAT-NVXWUHKLSA-N 420.510 2.329 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1ccccc1 100141099 LDLXTWSARKTWSS-SNOWITFFSA-N 407.514 2.181 0 1 HEAF COc1cc(OC)nc([C@@H](O)c2ccc(Cl)cc2NS(=O)(=O)C(F)F)n1 103176331 ZXRYFLWSSDZFPI-LBPRGKRZSA-N 409.798 2.193 0 1 HEAF Cn1ncc2c1-c1sccc1[C@@H]2NC(=O)CN1CCN(Cc2ccccc2)CC1 103300398 WXGWQKDHPDCEHN-FQEVSTJZSA-N 407.543 2.485 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4c(C)cccc4-n4nccn4)C[C@H]3C2)n1 116825104 LZBCUAJVFRLZRO-ROUUACIJSA-N 403.490 2.191 0 1 HEAF Cc1noc(-c2ccccc2C(=O)N2C[C@@H]3CN(c4ncc(F)c(C)n4)C[C@H]3C2)n1 116825783 AUZWOHIXNGZNEC-HUUCEWRRSA-N 408.437 2.491 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 195402878 UJZZXCPUMDIVQI-RZUJNUHGSA-N 408.498 2.161 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccs1)([C@H](C)N1CCN(CCO)CC1)O2 587414697 UZHMQPPGOIYYNL-AOMKIAJQSA-N 415.559 2.498 0 1 HEAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=N)[nH]c1[C@H]2CC(=O)N1CCCCC1 2356831039 JLSSZOXRLIAFHQ-VSIJYNSNSA-N 407.580 2.374 0 1 HEAF CN1[C@H]2CCN(C3CCCCC3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccccc1 2356866020 WDQJXJLCNREZMK-GIWBLDEGSA-N 412.578 2.289 0 1 HEAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccccc2F)N(C(=O)c2cnccn2)C1 4547621 ZXIBCPPAXWUYAG-FXAWDEMLSA-N 414.481 2.374 0 1 HEAF COC1=C2C(=C[C@@H](OC)[C@H]1OC)CC[C@H](NC(=O)CF)c1cc(=O)c(OC)ccc12 27714627 UWCMNTODWNKSOD-RRMPHLOHSA-N 419.449 2.304 0 1 HEAF CC1([C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](N)[C@H]2/C=C/c2ccccc2)OCCO1 28713314 QVDVNKDWZYLKTE-FQIFCERFSA-N 422.481 2.113 0 1 HEAF CO[C@H]1[C@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@@H](OCc2ccccc2)[C@H]1OC 53314590 PIZWMFCAHHZLPW-RKFFNLMFSA-N 412.479 2.101 0 1 HEAF CC(=O)Nc1ccc(OC[C@H](O)CN[C@H](C)[C@H](O)c2ccc(O)cc2)c(C(C)=O)c1 58581623 ZVNRWFZHNUAFPR-PXROXKMBSA-N 416.474 2.005 0 1 HEAF O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cscn1 73158118 OEQDIJAAWGMVOO-UHFFFAOYSA-N 421.481 2.293 0 1 HEAF CC(=O)c1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2cccccc1-2 96272000 MGZBZOHCCNFPJW-HFBCXCLPSA-N 422.477 2.100 0 1 HEAF CCOC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32 299816125 RWVCVKODZYXWHH-VGWIFYLRSA-N 417.458 2.480 0 1 HEAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)C2 586887349 TYUILCWZGWESSX-KKUMJFAQSA-N 401.488 2.223 0 1 HEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cncc(Br)c2[nH]1 587227581 PENMQVXKQMVYAA-UHFFFAOYSA-N 418.251 2.263 0 1 HEAF COc1cc2c3c(c1)O[C@H](c1c(N4CCOCC4)nc4ccccn4c1=O)[C@@H](C2)C3=O 587437057 CJMJGASYCZOZNZ-BTYIYWSLSA-N 419.437 2.028 0 1 HEAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582971 SEBIJXLZNKSMCM-XMSQKQJNSA-N 422.393 2.115 0 1 HEAF C[C@@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)NC3CCCCC3)CCN21 2356434006 BEMMPQOTFOZXAE-GMAHTHKFSA-N 400.567 2.282 0 1 HEAF O=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCc1ccc2c(c1)OCO2 61945244 YPDOXDZHESHUNB-UHFFFAOYSA-N 416.441 2.484 0 3 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 263590244 CLBLMWPLTRHGLS-FZMZJTMJSA-N 412.874 2.253 0 3 HEAF Cc1c(N2CC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3cc(N)c(F)cc3F)c12 579501 DOXYSZFWQNMGOR-UHFFFAOYSA-N 418.375 2.144 0 1 HEAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC(C)C)c21 2458874 RTLWHWAGIRVYGR-UHFFFAOYSA-N 417.325 2.047 0 1 HEAF CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N[C@H]3CCCC[C@@H]3C)cc2C[C@@H]1C 6866952 FAFRFOZWTTWTOX-DOXZYTNZSA-N 421.563 2.300 0 1 HEAF C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 28021054 AHYHTSYNOHNUSH-XXQMMXQMSA-N 402.491 2.295 0 1 HEAF CCCS(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccc(C(C)C)cc3)CO[C@@H]21 36363629 VZFKJEFBJHQNCM-XMTFNYHQSA-N 412.508 2.223 0 1 HEAF biogenic C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)c(F)c4)CC3)c21 66058869 DJVNBIYWLMRTEL-BLLLJJGKSA-N 419.501 2.281 0 1 HEAF COc1cc(CC(=O)O)ccc1OC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 72114639 LCRAAKWIKZJDME-FQEVSTJZSA-N 419.384 2.159 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 72176001 WXCVDEUJZBRYIT-SDQCIQBXSA-N 403.475 2.060 0 1 HEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2 95688487 CNRVBXYBTSVRFK-STXHMFSFSA-N 419.522 2.388 0 1 HEAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2[C@H]3CC4C[C@@H]2C[C@](C(N)=O)(C4)C3)C1 101371174 VHQZXUBTPDOCIZ-ZREYJAAOSA-N 407.511 2.402 0 1 HEAF Cc1ccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1C 117835054 JAUABHCOAFHKDR-PXNMLYILSA-N 418.461 2.108 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]32)n1 169701380 SJCRTLFZMYFXRM-QAPCUYQASA-N 407.453 2.164 0 1 HEAF Cn1ccnc1[C@@H](O)[C@@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1 205134383 XBMGVPADQNHDRH-UZLBHIALSA-N 408.506 2.150 0 1 HEAF O=C(O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)O)cc1 214273746 RREOILZDYFUTRM-AWEZNQCLSA-N 417.361 2.378 0 1 HEAF O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(OC2CCOCC2)c1 217060236 QIKOHWUMCGCIPR-NRFANRHFSA-N 410.514 2.393 0 1 HEAF COC(=O)c1ccc2nc(-c3nccnc3I)[nH]c2c1OC 587186877 XVTRCMZNBGJZHR-UHFFFAOYSA-N 410.171 2.420 0 1 HEAF NC(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587599082 ZFPNASPGMXZPEZ-XXBNENTESA-N 416.389 2.081 0 1 HEAF O=C1c2nc(N3CCOCC3)[nH]c(=Nc3cccc(O)c3)c2CN1Cc1ccccc1 1857612886 XHZSKYMDPZNVEF-UHFFFAOYSA-N 417.469 2.340 0 1 HEAF CCCCCC=C[C@H](O)[C@H](O)C=Cc1c(C[C@@H](O)C(C)(C)O)ccc(O)c1CO 2356536587 YGAOKHUBSRHQKB-BHDDXSALSA-N 408.535 2.430 0 1 HEAF CC(=O)N1CCC(N2C[C@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)CC1 2356766701 WTNZZJNUNBFNTR-IRLDBZIGSA-N 420.513 2.461 0 1 HEAF O=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCCN(Cc2ccc(F)cc2)CC1 169304828 QIWMUDZABJKYQS-IBGZPJMESA-N 407.453 2.003 0 3 HEAF CCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O 13478321 JGPNGMFXMWEWRV-WWNBULGVSA-N 406.504 2.110 0 1 HEAF CCO/C(O)=C1\C(COCCN(C)C)=NC(C)=C(C(=O)OC)[C@H]1c1ccncc1 29410729 RDFKZGZJRKIMBD-BWVDKLOVSA-N 403.479 2.451 0 1 HEAF O=C(CN(C(=O)[C@H]1CSC(=O)C1)c1ccccc1)NCc1ccc2c(c1)OCO2 39982182 OIJSPXDVKMFPTA-OAHLLOKOSA-N 412.467 2.344 0 1 HEAF CCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F 72182468 WCSLDCNDBKUPBP-UHFFFAOYSA-N 411.390 2.259 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@@H](C)CO2 95692716 FSHWRMSUZBSSQF-VCBZYWHSSA-N 406.527 2.312 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4ccc(Cl)cc4)nc23)N1 205021465 HJDQUVIWOMPQEC-QPEQYQDCSA-N 411.809 2.325 0 1 HEAF Cc1c(Br)ccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c12 586936516 QSMNNFXPGAHESL-UHFFFAOYSA-N 423.292 2.064 0 1 HEAF O=C(c1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1)N1CCN(CCO)CC1 587115537 OYDRRMJPRRVMIW-UHFFFAOYSA-N 419.407 2.394 0 1 HEAF COc1ccc(-c2nnc(-c3ccc4nc(CNCCNCC(=O)O)[nH]c4c3)o2)cc1 587229606 ZPNYPNBHAFWUEG-UHFFFAOYSA-N 422.445 2.052 0 1 HEAF COC(=O)[C@@]12COC[C@@H](C[C@]3(C1)N[C@H](C)Cc1cc(Br)c(F)cc13)N2 587800053 ZUJPGTYYJQVZJB-FFOXWHSNSA-N 413.287 2.012 0 1 HEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCN2CCC[C@@H]2C1 587869818 OVRQRQKYABRHAT-CQSZACIVSA-N 409.412 2.393 0 1 HEAF CCOC(=O)CN(C)C(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(O)cc1O 653667290 CWAXXGRNESDIFD-UHFFFAOYSA-N 412.442 2.326 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCC2CCOCC2)C[C@H]1O 2356483164 YRACQBCXOWKWCI-SEIRJHJZSA-N 415.509 2.199 0 1 HEAF Cc1cn(C/C=C\CNC(=O)C2c3ccccc3Oc3ccccc32)c(=O)[nH]c1=O 13538414 NMYQZZMLNDDYIU-SREVYHEPSA-N 403.438 2.455 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2CCS3 26380395 QNIVUHLSXCPLFJ-QFIPXVFZSA-N 422.462 2.433 0 1 HEAF O=C(CNCc1ccc(C(=O)N2CCCCC2)cc1)NC(=O)COc1ccccc1 95592579 BARYEQOQIUFOMK-UHFFFAOYSA-N 409.486 2.124 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NCCC)O2 95711140 RQDUJLIACPKPIX-KJZUXHJASA-N 418.538 2.386 0 1 HEAF O[C@H]1[C@@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Br)c3)ncnc21 98186609 YPCLFHBYRDLMJY-DETPVDSQSA-N 422.308 2.168 0 1 HEAF CCc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 116823696 PWWAMVUWZHUZNP-IYBDPMFKSA-N 421.480 2.276 0 1 HEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@H](SCCO)[C@H]4[C@H](C2)N(CC2CC2)CC[C@]314 195301303 UHFHSHZVBZPCAR-UEXPFJTQSA-N 415.555 2.418 0 1 HEAF COCCCOc1nc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nc2ccccc12 204300277 VTVINOQRYMOHJT-HNAYVOBHSA-N 414.506 2.086 0 1 HEAF O=C(NCCN1CCC2(CC1)C(=O)NCN2CC1CC1)c1ccc2ccccc2c1 211943852 YUPRAGPHFTUSBW-UHFFFAOYSA-N 406.530 2.204 0 1 HEAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc2c(c1)OCO2)C(O)O 587610100 PDWXKLQQQBEMIX-XMSQKQJNSA-N 408.362 2.289 0 1 HEAF C=CS(=O)(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)[C@@H](C(C)(C)O)C1 618020189 DREUKUGMKSMRND-OAHLLOKOSA-N 408.442 2.316 0 1 HEAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12C[C@H]1CC(=O)NC[C@@H]1C2 963135741 FUACMWIIUQDOKZ-MJXOLFLWSA-N 407.492 2.131 0 1 HEAF COc1ccc(S(=O)(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)cc1 1857655915 GFHLUVWVWMNJTF-KRWDZBQOSA-N 413.503 2.256 0 1 HEAF CC1=C[C@@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@H](O)[C@]2(O)[C@@H]1O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 2356388232 XLAPKZMXOAISFW-ROSULNPYSA-N 418.530 2.022 0 1 HEAF CC(C)(C)c1nccc(C[C@@H]2[C@H](NCc3ccc4c(c3)OCO4)C[C@@H](O)[C@H]2CO)n1 2356418586 OKSDWBXRKAOEBB-INDMIFKZSA-N 413.518 2.193 0 1 HEAF CC1=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)CC[C@H](O)C(=O)CC1 2356441561 WXSOPQHIBDVTDR-VNLOXUAPSA-N 417.546 2.338 0 1 HEAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@H]4[C@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356865899 WMWCWGUBKCJBNX-FUYIBFQLSA-N 417.550 2.211 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CCc1ccccc1 61930902 JLOOUILDRMPNGA-HXUWFJFHSA-N 422.453 2.394 0 3 HEAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NC)CC(C)(C)O2 2487207 CIOBUFFJKARNLK-SJLPKXTDSA-N 421.538 2.467 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2[C@H](C[C@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3 12672225 JVHNBFFHWQQPLL-SRVSYDAGSA-N 400.475 2.192 0 1 HEAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCO 16043258 IYZOBDABGSEJFT-NQIIRXRSSA-N 409.873 2.499 0 1 HEAF biogenic CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NC(=O)Cc4cccs4)CO[C@H]23)n1 36369382 UALAMOUHCNPSAA-MJSCVDMRSA-N 402.520 2.141 0 1 HEAF biogenic COC(=O)Cn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209776 GPAZAGMJSAORSE-OAHLLOKOSA-N 400.479 2.046 0 1 HEAF COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)N3CCCCC3)O[C@H]2CO)c1 95677831 LPRUTVLBIHKZIS-FHWLQOOXSA-N 405.495 2.128 0 1 HEAF CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C2 101169157 GYQNKVOVVAGQQY-SYMLNIKLSA-N 402.491 2.404 0 1 HEAF Cn1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CO 101500500 SYCRYYILCMOTOI-LTCOOKNTSA-N 421.505 2.476 0 1 HEAF CCOCCN1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@@H](C)C2=O)C1 169370262 MIPGLAKJESYWKY-IAGOWNOFSA-N 402.491 2.491 0 1 HEAF C=CC(=O)N1C[C@H](F)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1 204957536 FESKVIPHVGGMNZ-MFKMUULPSA-N 419.848 2.450 0 1 HEAF CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@H]1O)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12 299862181 JHTWWPWUODMKEO-DSHKKJDHSA-N 419.518 2.175 0 1 HEAF CC(C)C[C@@H]1C(=O)N([C@H](C(=O)C(N)=O)c2ccccc2)C(=O)[C@H]1c1ccc(O)cc1 473199139 XXHSLOIBEYIHPM-FHWLQOOXSA-N 408.454 2.303 0 1 HEAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(S)nc(S)nc3[nH]2)cc1 586947390 XNASWLYIOYDUFC-JTQLQIEISA-N 423.545 2.055 0 1 HEAF CC(=O)Nc1cccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587242194 IPUGLJOWLGCOEK-UHFFFAOYSA-N 414.487 2.133 0 1 HEAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517975 YDRVRBHGSMHQPG-CYFREDJKSA-N 420.465 2.496 0 1 HEAF O=S(=O)(c1ccc2nc(CCOCc3ccccc3)[nH]c2c1)N1CCOCC1 587566443 MYCUODPIJJKLIO-UHFFFAOYSA-N 401.488 2.343 0 1 HEAF CN1CCN(CCNC(=O)Nc2nccnc2OCc2cccc(Cl)c2)CC1 1857648808 WDGJBCJGOCQIOT-UHFFFAOYSA-N 404.902 2.078 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccc(O)cc43)[C@@H]2C[C@@H]1C(=COC)C(=O)OC 2356331356 ZLAQEBYJLAMBCB-YHILVRBYSA-N 400.475 2.406 0 1 HEAF CN(C)C[C@@H]1O[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@H]1O 2356719135 PBPNJONBMNICGS-MZYLBHOOSA-N 414.550 2.009 0 1 HEAF N[C@@H]1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)C1 13588779 DDNGGJOYDNEVKU-OAHLLOKOSA-N 408.483 2.398 0 1 HEAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc4cc(CO)ccc4s3)[C@H](C)[C@H]12 29218895 GZYPCMPPJRFWKE-QEJJIEOJSA-N 406.485 2.034 0 1 HEAF CC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)CC1 45283397 HJXUNYAALNBZSU-UHFFFAOYSA-N 422.489 2.219 0 1 HEAF CNC(=O)c1nn(C2CCN(C)CC2)c2c1CCc1cnc(NC3CCCC3)nc1-2 45370527 RANSINIOMGOPCF-UHFFFAOYSA-N 409.538 2.420 0 1 HEAF CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95874068 NFWIPWDVLUFCCY-CQOQZXRMSA-N 408.546 2.061 0 1 HEAF CN(C)CCNCc1ccc(C(=O)Nc2sc(-c3ccncc3)nc2C(N)=O)cc1 149949793 KBGPWGDTVYZINM-UHFFFAOYSA-N 424.530 2.208 0 1 HEAF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCS(=O)(=O)CC1 201227762 MFJIREKODWHOPB-JOCHJYFZSA-N 422.510 2.321 0 1 HEAF Cc1nc(N2CCC[C@H]2C(=O)N2C[C@H]3CC[C@H]2C3)nc2cc(S(C)(=O)=O)ccc12 257371849 UEWPWGWLSLNUCM-DOXZYTNZSA-N 414.531 2.321 0 1 HEAF CCOC(=O)c1ccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2c1 586954597 DHTWIYNGTNQIQA-UHFFFAOYSA-N 414.487 2.307 0 1 HEAF COc1cc(OC)c2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc2c1 586955925 VUEVUAZUYYHKAF-UHFFFAOYSA-N 402.476 2.147 0 1 HEAF Cc1ccc(NC(=O)CSCCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 586970681 NUAZHDQJKYKUQC-UHFFFAOYSA-N 404.517 2.433 0 1 HEAF CCOC(=O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2ccnn2)n1 653702449 SSFSQVMSEBTXJV-UHFFFAOYSA-N 407.478 2.028 0 1 HEAF Cc1cc2c(cc1O)[C@@H](C1=C(c3ccccc3)N(C)c3ncnn3C1)N[C@H](C(=O)O)C2 963510875 QQHBLAYZEDVKNA-ICSRJNTNSA-N 417.469 2.493 0 1 HEAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(O)CC5)c(=NC5(C)CC5)[nH]c34)[nH]c21 1857547999 AWSQCMGUEHCTJL-GFCCVEGCSA-N 419.485 2.107 0 1 HEAF C[C@H]1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccc(C(N)=O)c4)c(=O)n1c23 1857619678 SXQSFBTXEHIIMJ-NSHDSACASA-N 409.417 2.382 0 1 HEAF CO[C@H]1[C@H](O)C(C)(C)[C@@]23O[C@]4(CC[C@H]5C(C)=C[C@]4(C[C@H]2OC(C)=O)[C@@H]5O)[C@H](C)[C@H]13 1857747797 LOGKMMBJLXDEJE-PQZBCEIQSA-N 406.519 2.215 0 1 HEAF CC1=C[C@H](CNC(=O)c2cncnc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 2356679485 AFINJYGILZNHKI-NLWGTHIKSA-N 400.523 2.310 0 1 HEAF CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Cl)ccc2OC1 13473328 FUDPGCHBEDGBSA-HMBFSZGFSA-N 418.877 2.246 0 1 HEAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1COCC1=O)c1cc2ccccc2s1 26158492 DHIWGUGDCPGVRF-DLBZAZTESA-N 408.479 2.327 0 1 HEAF COC(=O)C/C=C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 27563488 XIVGINHUYULOGM-YRBGWHFHSA-N 402.487 2.406 0 1 HEAF CC(=O)O[C@]12CCC(C(N)=O)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966300 HGVBGGVJIKDWJW-HPHAYBORSA-N 417.458 2.183 0 1 HEAF CC(C)(C)OC(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 95589564 KUQQBQLDCWDXLR-UHFFFAOYSA-N 420.598 2.214 0 1 HEAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1 95899682 REWDXWDTTIUYLK-UKHYVGRKSA-N 402.491 2.336 0 1 HEAF Cc1ncoc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(C)C[C@@H]1C)C2(C)C 114179633 JVWLWOZXWJQWJR-NEPJUHHUSA-N 415.498 2.154 0 1 HEAF N#Cc1nc(C(=O)N[C@@H](CO)CC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146755514 OJIYDCAAQILCAJ-GFCCVEGCSA-N 407.382 2.170 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CC[C@@H](C)O 169338677 CNEADBPJIPHAPD-WTINTBESSA-N 403.475 2.060 0 1 HEAF Cc1ccc(F)c(Oc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205040569 YZGVHRDHSDDULB-QPEQYQDCSA-N 409.381 2.119 0 1 HEAF NCC1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C1 224789698 PTDXYIJLDVXRBS-UHFFFAOYSA-N 413.478 2.111 0 1 HEAF O[C@](CSc1nnc(-c2ccncc2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F 299862122 JFBVGTFVVKDGGB-SFHVURJKSA-N 415.429 2.417 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(Cl)ncnc2[nH]1 586946248 POOBHGYFSDVRSM-LLVKDONJSA-N 407.883 2.439 0 1 HEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Br)cnc4[nH]3)c2N)C1 586955641 QRMYFPFSOSXVPH-UHFFFAOYSA-N 422.308 2.287 0 1 HEAF C=CS(=O)(=O)N(CC(=O)O)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 618020247 QVQXCLSKIOKMPS-UHFFFAOYSA-N 422.425 2.410 0 1 HEAF CS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2 1857571998 OFDCLFNYWAGEEP-UHFFFAOYSA-N 413.459 2.169 0 1 HEAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(-c3ccccc3)cn2)[C@@H]1O 2356296434 LYYPTQKUVHNJJN-ADAARDCZSA-N 412.490 2.208 0 1 HEAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@@H]1C)N1CC[C@H]3[C@]41CCCCO 2356781647 JAHUCJRURRJKRD-GDVPQBNCSA-N 403.475 2.062 0 1 HEAF CC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F 6919289 IMTSGCMKJDGXOY-UHFFFAOYSA-N 414.499 2.129 0 3 HEAF O=C(O)COCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@H]3COc4ccccc4O3)[C@H]2C1 13884197 RKTGNKLOOXHQIY-CZPVDGLFSA-N 416.470 2.178 0 1 HEAF CCc1cc(Br)ccc1S(=O)(=O)NC[C@H](O)CN1C[C@@H](C)C[C@@H]1C 28892215 KAXSUUHPVKUEOE-XEZPLFJOSA-N 419.385 2.381 0 1 HEAF COc1cc(OC)cc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](O)c2ccccc2)C3)c1 53297778 DHOLUFSGAYXBKE-IBGZPJMESA-N 422.441 2.255 0 1 HEAF CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 96273814 WVMZJHSGEWZNEO-QEJZJMRPSA-N 421.450 2.271 0 1 HEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@H](SCCO)[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 169358744 UHFHSHZVBZPCAR-XOXDNQOZSA-N 415.555 2.418 0 1 HEAF COC(=O)N1c2ccccc2[C@]23[C@@H]4CN5CC[C@@H](CC4=O)[C@H](CC[C@]12C(=O)OC)[C@@H]53 238732667 SOAUNTCCLLWWKV-OFCCAMPTSA-N 410.470 2.126 0 1 HEAF CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=C[C@H](O)[C@H]2c4occc4C(=O)C[C@@](C)([C@@H]1C)[C@@H]23 238756279 FQUMVFNLVHRMPL-YOQVSZDZSA-N 400.427 2.388 0 1 HEAF O=C(c1cc(CO)ccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](COc1ccc(F)cn1)C2 473162682 HTRLPLIHRMYQCG-AYBZRNKSSA-N 423.448 2.366 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(Cl)ncnc2[nH]1 586946249 POOBHGYFSDVRSM-NSHDSACASA-N 407.883 2.439 0 1 HEAF CC(C)(C)OC(=O)N(Cc1nc2cccc(S(N)(=O)=O)c2[nH]1)C[C@H]1CCCO1 587197832 VBPGZCWRCOLUDR-GFCCVEGCSA-N 410.496 2.126 0 1 HEAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@]21N[C@H](N)N(CCF)C1=O 1772622841 BGOYJXUHMQTCPV-KNKPGDGXSA-N 417.525 2.446 0 1 HEAF Cn1c([C@@](O)(c2ccccc2)c2ncccc2F)nc2ccc(S(N)(=O)=O)cc21 1857620761 ABAWIALWIJMLDY-HXUWFJFHSA-N 412.446 2.039 0 1 HEAF O=C1NC(=O)/C(=C/c2ccc(OC[C@H](O)COC(=O)c3cccnc3)cc2)S1 1857747535 SFSYQRZAAZHPIH-XTIFCCNPSA-N 400.412 2.002 0 1 HEAF CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@]2(C)C(=O)CCC(C)(C)[C@@]12O 2356567157 JOUUKNPYEIJGRR-POPKHWMVSA-N 402.443 2.149 0 1 HEAF CCOC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@H]1CCN1CCC[C@H]1C(N)=O 2356841919 MJJWJPISZGZGJO-ZCNNSNEGSA-N 415.534 2.058 0 1 HEAF CC1=C(C(=O)OCCO[N+](=O)[O-])[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26576660 ULTWTRVTEWLTBW-AWEZNQCLSA-N 404.335 2.329 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CC(C)=O)c2cc3c(O)cccc3nc2-1 29390837 FTYQIABDFYBLLO-HXOBKFHXSA-N 420.421 2.305 0 1 HEAF Cc1c([C@@H]2c3ccccc3S(=O)(=O)N2CCO)c2ccccc2n1CC(=O)O 49050225 OOPFBQUQSSTIFL-FQEVSTJZSA-N 400.456 2.120 0 1 HEAF N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)[C@H]1CC1(F)F)Cc1cc(F)c(F)cc1F 56836657 BPYBIFFHCOQDPW-FRRDWIJNSA-N 419.394 2.126 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)NC2CCCCCC2)[C@H]2CCCCN2)sc1CO 84758156 JDLBCWPFERUHIE-WBVHZDCISA-N 408.568 2.082 0 1 HEAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O 95689802 GETIABPODKAIIC-AVYPCKFXSA-N 419.522 2.388 0 1 HEAF CC1=C[C@@H]2C3=C(C)CC[C@H](O)[C@H](O)C3=CC(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 238781683 NPNQDBPASMXQCD-VWKFOHIGSA-N 415.530 2.413 0 1 HEAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435618 GZXZMMAMHJZVTH-PJUBBZNESA-N 403.431 2.364 0 1 HEAF COC(=O)CN1C=C[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)c2cc(OC)ccc21 962916209 CDZZKXJSWMTNJZ-HTAPYJJXSA-N 412.417 2.184 0 1 HEAF COc1nn(C)c2nc(N)nc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12 1772635815 XTBTVGBOOSJBMO-UHFFFAOYSA-N 403.251 2.062 0 1 HEAF O[C@H]1[C@H](n2cc(-c3ccccc3)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccncc1Cl 2356294296 AWTHFOCEQXDJCL-IFLJBQAJSA-N 412.877 2.414 0 1 HEAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@@H](CC(=O)NCc2ccco2)C1 61922968 UJQOBSAIDCFIHE-QGZVFWFLSA-N 419.522 2.313 0 3 HEAF CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 4548140 ZHQHHXHOLHYOPV-MJGOQNOKSA-N 414.531 2.146 0 1 HEAF COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1 12069082 ZHZAXFCAXCANQE-UHFFFAOYSA-N 407.511 2.325 0 1 HEAF CCOC(=O)CCc1c(C)nc2nc(NCc3ccc(OC)c(OC)c3)nn2c1O 15668933 OMSJOHWKOYJUEE-UHFFFAOYSA-N 415.450 2.263 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)cc2F)[C@H]2CCCCN2)sc1CO 84669621 QOSLGJOEKGFZOZ-ZBFHGGJFSA-N 424.473 2.160 0 1 HEAF CCCC[C@@H](NC(=O)c1cccnc1-n1cc(-c2ccccc2)cn1)C(=O)C(N)=O 114057184 FINKTORZTYDCIN-GOSISDBHSA-N 405.458 2.277 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118936746 UYVVLXVBEQAATF-AAWTUVOYSA-N 424.578 2.420 0 1 HEAF endogenous,in-man Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(C(=O)O)cc3)n2)n[nH]1 169312503 OSTJBRYXROABFJ-UHFFFAOYSA-N 408.466 2.445 0 1 HEAF Cc1cnc(NC2(CO)CC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693405 JNLNDBCMQJCVPZ-GOSISDBHSA-N 407.474 2.180 0 1 HEAF COc1ccccc1N1CCN(CCCCn2c(O)c3n(c2=O)CCCC3)CC1 169714877 IICAHJWMSPQGQW-UHFFFAOYSA-N 400.523 2.303 0 1 HEAF O=C(O)c1nn(Cc2nc3c(F)cnc(Cl)c3[nH]2)cc1I 587185736 NPLJSDDMGDFYEM-UHFFFAOYSA-N 421.557 2.298 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O2 587410547 XTJBZOFCRXNDAQ-PBXIWYFESA-N 405.447 2.308 0 1 HEAF CCOC(=O)[C@H](NC(C)=O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754806 LCFBWKYWEXFCQA-WIVTXXNASA-N 401.276 2.405 0 1 HEAF O=c1cc(-c2ccc(N3CCNCC3)cc2)oc2c(O[C@@H]3CCNC3)c(O)cc(O)c12 1857570485 RWTLHVLREGGDSF-MRXNPFEDSA-N 423.469 2.022 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cc(O)ccc43)[C@H]2C[C@H]1C(=COC)C(=O)OC 2356329951 NMCDDKQVMALEGH-FMXPRPCRSA-N 400.475 2.406 0 1 HEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 2356504360 NVZSFKNAUBITLK-ILYJMQIESA-N 418.530 2.184 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)Cc2ccc3ccccc3c2)C1 61926163 JFEFVDNWUBIXER-NRFANRHFSA-N 402.516 2.477 0 3 HEAF Cc1ccccc1CN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1 21040010 HOKVZPPAQGFJTJ-UHFFFAOYSA-N 401.518 2.460 0 1 HEAF COCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)Nc3cc(F)ccc3F)C[C@H]21 95894727 VUMKAXCAFCSXAP-GGPKGHCWSA-N 417.412 2.319 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](F)CCN32)cc1 96941601 PMIOISBRESTOJW-UHZRXMQZSA-N 424.451 2.378 0 1 HEAF O=C1OCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2 137435453 WDHJCCSTAGYYMV-LBPRGKRZSA-N 400.225 2.116 0 1 HEAF Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccc2nc(-c3ccccc3)nn2c1 206469881 LZWQQWMUGNGXJO-UHFFFAOYSA-N 401.430 2.228 0 1 HEAF N#Cc1ncc2nc1OCC=CCOc1cc(OCCO)c(Cl)cc1NC(=O)N2 253667843 VFJZMZOLQVZHNE-UHFFFAOYSA-N 417.809 2.344 0 1 HEAF COc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)cn1 1772624389 OWMWOBMERLAIGE-YMNVWFMLSA-N 420.520 2.085 0 1 HEAF CC1=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)CCC(=O)[C@H](O)CC1 2356334722 MDNVJNHIHGAMFS-FVHWJJBLSA-N 417.546 2.338 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2ccccc2)N(C(=O)c2ccc(OC)cc2)CC[C@@]1(C)O 2356480376 ZSAGEHUMYCTQBN-MQSCRBSSSA-N 412.486 2.165 0 1 HEAF CC(=O)O[C@@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(CO)=C3C2)OC[C@H](O)[C@H]1O 2356651856 FXZHTXZOIHCPLE-LJPQXKORSA-N 412.523 2.071 0 1 HEAF COC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccc(C)cc1 96020396 ORLZVMUSRBWTST-HXUWFJFHSA-N 420.506 2.323 0 3 HEAF COc1ccccc1N1CCN(CC(=O)N2CCN(c3ccccc3OC)CC2)CC1 7114689 UZXWESDZFVBLCB-UHFFFAOYSA-N 424.545 2.175 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](CC(=O)OC)c2cc3ccccc3nc2-1 29393989 BLQPIZMRZQSEJZ-SBUREZEXSA-N 420.421 2.184 0 1 HEAF NS(=O)(=O)c1ccc(NNc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 87609152 FJSIUTKZJJJPML-UHFFFAOYSA-N 417.495 2.398 0 1 HEAF CCNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1 96927819 PCUUSSRRAAGYOV-UHFFFAOYSA-N 422.555 2.331 0 1 HEAF O=C(Nc1ccc(OC2CN(C(=O)[C@@H]3CCCO3)C2)cc1)N1Cc2ccncc2C1 167239427 CRXWBXUHHYWNAF-FQEVSTJZSA-N 408.458 2.398 0 1 HEAF O=C(O)CC1CCN(c2cccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)n2)CC1 168761391 FRUWCJSNTJGISM-BRFMOOIASA-N 413.518 2.442 0 1 HEAF Cn1ncc(C(=O)N2CCCC2)c1C(=O)Nc1ccc2nc(-c3cccnc3)nn2c1 205048440 YADNDCUXMJRWDA-UHFFFAOYSA-N 416.445 2.013 0 1 HEAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586887709 IXFCYUBPSAWXRS-HUUCEWRRSA-N 407.220 2.383 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)O2 587408689 HRJAMLSEEYLKDA-QGZVFWFLSA-N 424.500 2.009 0 1 HEAF COc1ccc2nc(NC(=O)[C@@H]3C(=O)NC(=O)N(c4ccccc4)C3=O)sc2c1 1772584084 KRXOIBCNYBERAA-CQSZACIVSA-N 410.411 2.143 0 1 HEAF COc1ccccc1CN1CCC(O)(c2csc(CN3CC[C@H](O)C3)n2)CC1 2356289908 DCWYSNSJVBDBRD-KRWDZBQOSA-N 403.548 2.202 0 1 HEAF O=C(Nc1cccc(O)c1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1 2356298646 QVFYBKSOGAHNBZ-KVSKMBFKSA-N 404.474 2.395 0 1 HEAF CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccco3)ccc1O2 4034808 HZHVWDNZFQSFGN-UHFFFAOYSA-N 412.442 2.321 0 3 HEAF CCOCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O 45352466 QGCFCLWYTIHQCP-UHFFFAOYSA-N 400.460 2.216 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CC1)O2 95702165 SIJPZQDRGHZOCT-KPYZBXBYSA-N 401.507 2.203 0 1 HEAF COc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@H](O)[C@@H]1O 98186490 IXGMDIBYUXOUSR-YNZJMPHRSA-N 407.883 2.068 0 1 HEAF CNS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(Nc2nc[nH]c3nccc2-3)c1 146301373 AMIRYUIZYQONAJ-UHFFFAOYSA-N 408.434 2.407 0 1 HEAF Cc1cnc(N[C@H]2C[C@H]2CO)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693421 JJCQLZRVUAWCNM-JENIJYKNSA-N 407.474 2.036 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@H](O)C(=O)c1ccccc12 587835445 WSIHKVFYWLDUFA-BJBLRFPOSA-N 404.235 2.492 0 1 HEAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ncc(C)o2)c1 1857587544 YQRPUCPLIICJIC-GOSISDBHSA-N 416.478 2.498 0 1 HEAF COc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC 1857656029 NULJNWINBNQZPW-UHFFFAOYSA-N 418.519 2.025 0 1 HEAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccc(OC(F)(F)F)cc2)n1 2356289158 QSIWCJIRIGKOMB-WJFTUGDTSA-N 411.424 2.374 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](C)c2onc(-c3cccnc3)c2C(=O)O)cc1 2356333503 SISTVEZKQZUIOE-NSHDSACASA-N 403.416 2.483 0 1 HEAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@@H]4[C@@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356752017 HBILWPJKXRVWAT-SJDJUADNSA-N 415.534 2.335 0 1 HEAF CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1 15937101 JQYOYPBLHGYXFI-UHFFFAOYSA-N 406.442 2.155 0 3 HEAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 5832975 BXUCYYQHKCMHKS-KRWDZBQOSA-N 413.453 2.009 0 1 HEAF Cc1nnc(N2CCC[C@@H](C(=O)NCCN(C)C)C2)c2nn(-c3ccccc3)c(C)c12 8594642 RATOXHCABPGMPQ-GOSISDBHSA-N 421.549 2.327 0 1 HEAF CCN[C@@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1 23360565 KMMAIJQUGOQJIO-QGZVFWFLSA-N 423.521 2.470 0 1 HEAF Cc1nc2c(cnn2-c2ccc(S(N)(=O)=O)cc2)c(=O)n1-c1ccc(Cl)cc1 28951895 VRNFEVMRDQNBHD-UHFFFAOYSA-N 415.862 2.181 0 1 HEAF in-vitro COCCCN1C(=O)C(=O)[C@H](C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccnc1 169687322 JOSRIOPFXPBMHA-UAOJZALGSA-N 408.454 2.393 0 1 HEAF COc1cc(C[C@H](CO)Oc2c(OC)cc(/C=C/CO)cc2OC)cc(OC)c1O 238762407 ILBOOBUUTVTCHM-SQRWCISFSA-N 420.458 2.415 0 1 HEAF CC(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C 255212125 GIYXVOZQFMWJLC-SSKFVTQDSA-N 406.519 2.287 0 1 HEAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cccc(C(N)=O)c4[nH]3)cccc12 586941062 CVYKWGAEVUJNQA-UHFFFAOYSA-N 423.498 2.360 0 1 HEAF CN(Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169620 FCUHWBOWHHOVRE-UHFFFAOYSA-N 418.494 2.355 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587764112 NZLFPEJVYYQVCX-MGNBDDOMSA-N 424.270 2.232 0 1 HEAF O=C(CCN1C(=O)N[C@H]2CCCC[C@@H]2C1=O)NC1CCN(Cc2ccccc2)CC1 618016339 KCPPCKQCLHSPMZ-PMACEKPBSA-N 412.534 2.268 0 1 HEAF CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1 653850100 PKNUEHBCMNVIHP-UHFFFAOYSA-N 406.490 2.419 0 1 HEAF CN1C(=O)c2ccccc2N(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21 1772609783 KCMYPBPMTXEKNF-UHFFFAOYSA-N 410.459 2.226 0 1 HEAF C[C@@H]1C[C@@H](Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)CN1 1772630314 PTOWENBDSNQDSK-CHWSQXEVSA-N 412.519 2.458 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCc3c(N)cccc3C2)nc1 1772633078 BAQZTNICZYHZMI-UHFFFAOYSA-N 412.519 2.378 0 1 HEAF CCNC(=O)CCNC(=O)c1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1 1857653650 BBWQXJFQSZXLFL-UHFFFAOYSA-N 406.442 2.449 0 1 HEAF CCCCN1CC(=O)N2[C@H]3c4ccccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O 61949423 NMDCTBLKUXCTMZ-HCBXPFHNSA-N 400.475 2.159 0 3 HEAF CCC(CC)[C@H](C(=O)NCc1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 199245973 BRBNGQIMJGZPRQ-LEWJYISDSA-N 401.551 2.431 0 3 HEAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCN1CCOCC1 770469 YURUUCQQTLSLBO-FPOVZHCZSA-N 413.474 2.219 0 1 HEAF CCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 1627740 XCGFEWCNYUXBSN-UHFFFAOYSA-N 419.459 2.134 0 1 HEAF O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc12 13737603 OOXQIXCAJIJFNF-IBGZPJMESA-N 402.328 2.172 0 1 HEAF CC(C)C[C@H](COCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 28095703 MWIZFAPVVMQBJI-MSOLQXFVSA-N 406.479 2.420 0 1 HEAF Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(NS(C)(=O)=O)c2)c(=O)n1C 45386209 YXZXTOAUUFWDRG-UHFFFAOYSA-N 409.471 2.373 0 1 HEAF O=S(=O)(c1cccc(F)c1)c1nnn2c1nc(N1CCOCC1)c1sccc12 95594901 LKFIYUFYFADGMI-UHFFFAOYSA-N 419.463 2.148 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)O)O[C@H]1CO2 95889526 HSFDRZMOUIJELO-UNEWFSDZSA-N 405.451 2.073 0 1 HEAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1 95900254 ZXIOEXCQTCPDNZ-MNNBHYOVSA-N 402.491 2.336 0 1 HEAF CC1=C(c2ccc3nc(-c4sc(NS(C)(=O)=O)nc4C)[nH]c3c2)NNC(=O)C1 586951438 NVYSJWQKQOGLCS-UHFFFAOYSA-N 418.504 2.122 0 1 HEAF C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2nnc(-n3nccc3CO)s2)CC1 1857610718 GTARGNODZQVELD-CZUORRHYSA-N 404.540 2.127 0 1 HEAF Nc1ncnc2c1c(-c1ccc(OC(F)(F)F)cc1)cn2[C@@H]1O[C@H](CO)C[C@H]1O 1857612086 BCHIKKDVLZCYRG-XTQGRXLLSA-N 410.352 2.220 0 1 HEAF c1cnc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2 1857633621 FGNZWWUIEKGEPN-UPVQGACJSA-N 420.605 2.166 0 1 HEAF Cc1csc(NC(=O)[C@H]2CCC[C@H](NC(=O)c3cccnc3)CN(C)C(=O)C2)n1 2356302037 KKTIOTKFTRAKAN-HOCLYGCPSA-N 415.519 2.232 0 1 HEAF O=C(Nc1ccc(F)cc1)N1CCC(O)(c2csc(CN3CC[C@H](O)C3)n2)CC1 2356654741 ITIGYALDOBJTDQ-INIZCTEOSA-N 420.510 2.364 0 1 HEAF COc1cc([C@@]23OC[C@@H](Cc4cc5c(cc42)OCO5)[C@@H]3CO)cc(OC)c1OC 6003313 QJUAJRMLIMHQCQ-JFUMZLFPSA-N 400.427 2.496 0 1 HEAF COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 13153774 OZKGIYOKWNOVAS-GOKSDJKOSA-N 411.454 2.253 0 1 HEAF C[C@]12CC(=O)[C@@H]3[C@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 27519070 CRFLMPYREFTPKJ-WQUFCNLUSA-N 422.474 2.286 0 1 HEAF CCO/C(O)=C1\C(COCCN(C)C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccncc1 29410726 RDFKZGZJRKIMBD-LDSGZGKSSA-N 403.479 2.451 0 1 HEAF O=C(Nc1ccccc1)[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O 40916993 SNOPADLQYAFEKP-BDXSIMOUSA-N 411.285 2.211 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cccc(F)c4)C(=O)[C@H]3[C@H]3CCCN23)cc1 40919180 RSRBEFAXRWZFBV-FYQPLNBISA-N 406.461 2.430 0 1 HEAF CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C[C@@]2(C)CC 95587794 SQPZLONZBQGPJQ-HTAPYJJXSA-N 410.522 2.278 0 1 HEAF CC1=C[C@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238740319 XLAPKZMXOAISFW-FMAJQWLJSA-N 418.530 2.022 0 1 HEAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3nc(Br)c[nH]c-3n2)cc1 586940938 KXYLINXMCUVLNP-SREVYHEPSA-N 408.281 2.466 0 1 HEAF CCCc1c(O)ccc2c1O[C@@](C[C@@H](N)C(=O)O)(c1cccc(O)c1N)CC2=O 587469728 JXKDNVSQEZVLFL-SPLOXXLWSA-N 400.431 2.295 0 1 HEAF COC(=O)c1ccc(-n2c(OC)cc(C(=O)OC)c2OC)c(O[C@H]2CCOC2)c1 587924640 GZFCWKCHZYVZLM-ZDUSSCGKSA-N 405.403 2.235 0 1 HEAF Cc1c(C(=O)N2C[C@H]3C[C@H](C(F)(F)F)C[C@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857597441 WXHSXUSIRQOVTK-ITGUQSILSA-N 420.395 2.177 0 1 HEAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCCCC2)cc1 2356322225 IPSGFVHZMCZQOF-GUDVDZBRSA-N 407.580 2.170 0 1 HEAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4533645 GBTUNDMMFWBBRY-NMLBUPMWSA-N 412.486 2.499 0 1 HEAF CCN1CCC[C@@H]1CNC(=O)CCC1CCN(C(=O)CSc2ncccn2)CC1 12299642 JQXDCUMPYIWCDR-GOSISDBHSA-N 419.595 2.188 0 1 HEAF CCCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)O)ccc12 15956585 HFQPJSWAWCUYGF-SWLSCSKDSA-N 419.430 2.255 0 1 HEAF biogenic O=C(NCCn1ccnn1)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 28570670 ZQALAAOOGFVCFY-UHFFFAOYSA-N 400.442 2.075 0 1 HEAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4nn(C)cc4c3)CC1)C2 167270028 YPCAMYLSFZSXLS-UHFFFAOYSA-N 406.490 2.312 0 1 HEAF CC1=C[C@@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O 195389288 NVXCKUGWJKKKMW-PFHNCQMRSA-N 409.482 2.198 0 1 HEAF O=S(=O)(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)C1CC1 223672718 JBYHAFIQCAXEEH-GFCCVEGCSA-N 416.532 2.431 0 1 HEAF C[C@]12CC[C@@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255205739 DHZAUUHFNLOXIY-YJMBEVKBSA-N 418.530 2.328 0 1 HEAF C/C=C1\CN2[C@H]3C[C@H]1[C@]1(C(=O)OC)[C@H]2C[C@@]2(c4ccccc4N(C)[C@@H]32)[C@H]1OC(C)=O 263638339 UBTOXVLVFCOIGT-WPDBQFHDSA-N 408.498 2.270 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3cnc(Cl)cc3[nH]2)n1 587184409 BORPYCVUWHKTQJ-UHFFFAOYSA-N 403.567 2.164 0 1 HEAF CCOC(=O)c1[nH]cnc1[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962699447 OLFFGHPJWWAEKB-NWDGAFQWSA-N 401.316 2.433 0 1 HEAF O=C1NCN(c2ccc(F)cc2)C12CCN(S(=O)(=O)c1ccc(F)cc1)CC2 1251644157 VKTJOXPKJPIXTA-UHFFFAOYSA-N 407.442 2.082 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)c(C)c(C)n4)C[C@@H]3C2)c1 1772585979 ASVYPVLQERHICK-KDURUIRLSA-N 417.517 2.499 0 1 HEAF C=CC(=O)Nc1cccc(Cn2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)c1 1857768310 UUGWYYZSWFPNMG-UHFFFAOYSA-N 418.461 2.091 0 1 HEAF O[C@@H]1[C@H](NCc2cc(-c3ccccc3)no2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356296317 LJUXIKTWJVWPHQ-FQBWVUSXSA-N 402.838 2.007 0 1 HEAF COc1cc(C[C@H](CO)Oc2c(OC)cc(C=CCO)cc2OC)cc(OC)c1O 2356593358 ILBOOBUUTVTCHM-MRXNPFEDSA-N 420.458 2.415 0 1 HEAF CNC(=N)N1CC[C@@H]2CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@@]25C1 2356862313 UZDYHWRQOMXYCC-KQYWKGKDSA-N 417.550 2.067 0 1 HEAF CCc1c(C)nc(N)n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nnc12 1331456 TVOYTHPAQGEYGN-UHFFFAOYSA-N 411.535 2.018 0 3 HEAF O=C(NCc1cccs1)c1nc2n(Cc3ccccc3Cl)[nH]nc-2c(=O)n1 100478934 AXVRNDXVAJHHAN-UHFFFAOYSA-N 400.851 2.159 0 3 HEAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCNCC3)cc2)cc1 13863398 QPSBVVFMTSFAJY-LJQANCHMSA-N 404.488 2.093 0 1 HEAF COc1ccc(C(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2F)cc1 28957990 HOAHHFCHNWSMFI-INIZCTEOSA-N 412.483 2.470 0 1 HEAF O=C(CN1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 34294835 HRIYESJFGQAVGK-UHFFFAOYSA-N 403.438 2.208 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)[C@H](O)C[C@H](O)C[C@@H]1C[C@H]3O 40164248 UYVVLXVBEQAATF-IFLPLLGWSA-N 424.578 2.420 0 1 HEAF in-man O=C1[C@@H]2C=CC=C3C=CC=C([C@@H]32)N1CCNCCN1C(=O)C2=CC=CC3=CC=C[C@@H]1[C@H]32 40602150 UMKWCXSWAIIWFP-OUJCMCIWSA-N 411.505 2.420 0 1 HEAF Cc1cnc2c(c1)S(=O)(=O)N(Cc1ccc(C(F)(F)F)cc1)CN2CC(=O)O 71318260 XCBCMFJAYAECGR-UHFFFAOYSA-N 415.393 2.462 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCN)C3)cs2)c1 82081384 FLTWKKGAIWVCBC-ZDUSSCGKSA-N 419.503 2.181 0 1 HEAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2ccc(Br)cc2)N1 95581207 SWLNJIXSKMKTID-VHSXEESVSA-N 422.220 2.249 0 1 HEAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@H]34)cc2)cc1 95795656 SYHUBDPEGZLAKX-XPNTWCBSSA-N 423.513 2.451 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@H](C)O 102040857 CNEADBPJIPHAPD-PRDYVMRDSA-N 403.475 2.060 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)n1 116821913 RQCIXSIWGGVIAE-IYBDPMFKSA-N 407.453 2.022 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccn(C)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583976 XQXANCLGUTZFQG-PGRDOPGGSA-N 422.393 2.115 0 1 HEAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@H](OCc3nc4cnccc4[nH]3)C2)cc1 2356398232 WSFXFSCOVHHBQZ-MAUKXSAKSA-N 404.467 2.101 0 1 HEAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@H](OCC)[C@@]2(C)[C@@H]1C 2356635150 TWSRLCCYGOXTJW-YKISBNLNSA-N 408.491 2.402 0 1 HEAF CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1 4056558 VBAJJJBTGDLLRF-UHFFFAOYSA-N 410.584 2.269 0 3 HEAF O=C(c1nc2ccccn2c1CNC[C@@H]1OCCc2ccccc21)N1CCOCC1 23129075 DQRUAMMKPFTAHC-FQEVSTJZSA-N 406.486 2.210 0 3 HEAF CCCNC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO 95677953 BSYBIQMXMHXRRQ-JENIJYKNSA-N 405.474 2.092 0 3 HEAF CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1C1=CCN(C)CC1 13605936 UVKOUIPZCNTUJT-UHFFFAOYSA-N 410.474 2.158 0 1 HEAF C[C@H](C(=O)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1 27555489 NAUHGGACLDPEFJ-JTQLQIEISA-N 402.248 2.399 0 1 HEAF CC[C@@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82208426 CNHNKSYRLAPOIO-MRXNPFEDSA-N 409.421 2.049 0 1 HEAF COc1ccccc1/C=c1\c(=O)[nH]/c(=C/c2cccc(Cl)c2Cl)c(=O)n1C 169348739 QBGFTXFOEVZOIL-RWPWKDLBSA-N 403.265 2.047 0 1 HEAF CN(C(=O)c1cnn(C)c1C(=O)Nc1ccc2nc(-c3cccnc3)nn2c1)C1CC1 205048416 WIGHFWAFKIALDE-UHFFFAOYSA-N 416.445 2.012 0 1 HEAF COC(=O)[C@H](C)N[P@@](=O)(C/C=C/Cn1cc(C)c(O)nc1=O)Oc1ccccc1 1857639580 GQBLPCUTJCFKDS-MOCLICLISA-N 421.390 2.237 0 1 HEAF C[C@]1(O)CCN(S(C)(=O)=O)[C@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356585263 KFFHJJXUWNKWSP-NUJGCVRESA-N 412.508 2.143 0 1 HEAF CS[C@@H]1C(=O)N(C)[C@](Cc2ccc(OCC=C(C)CO)cc2)(SC)C(=O)N1C 2356689490 LAPJSFKZTWJPRA-UYAOXDASSA-N 424.588 2.225 0 1 HEAF CC(C)C[C@H](N)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1 13478132 IETYWVKZCFXVEW-RXVVDRJESA-N 409.538 2.021 0 3 HEAF CC[C@H](C)[C@H](CO)NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O 61922417 ALUXKSFYDSVBFK-WMZOPIPTSA-N 402.495 2.379 0 3 HEAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccccc2)c1 61926462 MRWDADVTHGZGCX-NRFANRHFSA-N 400.500 2.342 0 3 HEAF Nc1nc(O)c2nc(COC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)cnc2n1 13648195 CSPXVGUFACQACL-UHFFFAOYSA-N 405.296 2.246 0 1 HEAF NCCc1ccc(O[C@H]2C=C[C@@]34c5cc6c(cc5CN(C[C@H]3O)[C@@H]4C2)OCO6)cc1 15266249 WMQYROIEIDIUPE-QMTRIVCPSA-N 406.482 2.121 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@H](C)CO2 95692477 FSHWRMSUZBSSQF-QMTMVMCOSA-N 406.527 2.312 0 1 HEAF COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2C 96272957 ACUWIEDLZQACGX-UNOMPAQXSA-N 422.485 2.351 0 1 HEAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2 96283381 UYALYOQTUSXACU-UHFFFAOYSA-N 406.490 2.475 0 1 HEAF COC(=O)Nc1c(N)nc(-n2nc(Cc3ccccc3F)c3ncccc32)nc1N 138054965 IYRCWKDJESTPEU-UHFFFAOYSA-N 408.397 2.283 0 1 HEAF O=C(O)c1nn(Cc2nc3c(Cl)ccnc3[nH]2)cc1I 587185311 ITJLKOLPEYMRGB-UHFFFAOYSA-N 403.567 2.159 0 1 HEAF OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@@H](O)[C@@H]1O 1857772872 UFHHRVCSUAHYPK-UEILYKACSA-N 401.806 2.109 0 1 HEAF CS(=O)(=O)c1ccc(CN2C[C@@H](F)[C@H](OCc3nc4cccnc4[nH]3)C2)cc1 2356302345 SKTGDJGRWWRZJW-NVXWUHKLSA-N 404.467 2.101 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cc(C)nn2C(C)(C)C)C1 61930179 LDDXHPUNCQLMCR-LJQANCHMSA-N 412.556 2.045 0 3 HEAF COc1ccccc1[C@@H]1CN2C(=O)CN(CCO)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2136855 PLHDQKGLESUQOB-BXKMTCNYSA-N 419.481 2.200 0 1 HEAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(O)c1OC 5410524 KKHOARWEVJJBTK-JHQYFNNDSA-N 400.383 2.106 0 1 HEAF CCOc1ccc(NC(=O)Cn2nnc(-c3nc(-c4ccncc4)no3)c2N)cc1 8591941 UWCDYUUWYZGKJL-UHFFFAOYSA-N 406.406 2.010 0 1 HEAF Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccc(N)cc2)c1 27890247 DYNANONEZFDOMA-UHFFFAOYSA-N 418.519 2.329 0 1 HEAF [O-][n+]1nc2c(I)cnn2c2cc(OCc3ccco3)ccc21 43078120 OMQBJGSVRUJPIM-UHFFFAOYSA-N 408.155 2.293 0 1 HEAF CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)C1=O 72318811 SLPXAQFTHUFTML-SFHVURJKSA-N 405.380 2.397 0 1 HEAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(O)CCOCC4)[nH]c3c2)cc1 586914146 UPTHOPYSKYJUAF-UHFFFAOYSA-N 403.460 2.370 0 1 HEAF CCN(CC)S(=O)(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1 586966325 FIUVQPONAOCAGJ-UHFFFAOYSA-N 409.493 2.087 0 1 HEAF COC(=O)C1=NN(c2ccc(OC)cc2)C(=O)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587393043 BBAZMDZVZNURJQ-JOCHJYFZSA-N 423.425 2.256 0 1 HEAF COc1cc([C@H]2NCCc3nc4ccccn4c32)ccc1OCCN1CCOCC1 962981866 GJDPYFQKWMZIEG-JOCHJYFZSA-N 408.502 2.289 0 1 HEAF CC[C@]12CCCN3CC[C@]4(C(=Nc5cc(OC)c(O)cc54)[C@@](O)(C(=O)OC)C1)[C@H]32 2356452677 ZDQBRHSZJRTENQ-RYFAJOAYSA-N 400.475 2.297 0 1 HEAF COCCNC(=S)N(C)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C[C@H]1[C@H](C)O 199737494 OHOZNLONPPHSFG-HSCHXYMDSA-N 416.591 2.289 0 3 HEAF O=C(/C=C/c1ccccc1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccccc1)C(=O)O 6222578 ZQCDXMKDYYKOHD-SPHKIOCNSA-N 410.378 2.406 0 1 HEAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc2[nH]ccc2c1 13488048 FQFUEKXENRORAN-UHFFFAOYSA-N 416.485 2.399 0 1 HEAF Cc1ncsc1CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](C)CN2 82224487 JMLMEQNXIOQHTM-LBPRGKRZSA-N 413.503 2.322 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95905400 UWUYFIXOXMAJDQ-FGTMMUONSA-N 422.526 2.408 0 1 HEAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586957587 CEYGYLNUKFVBHH-ZDUSSCGKSA-N 421.788 2.446 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](Cc3ccncc3)(c3cccs3)N2C(=O)[C@@H]2CCCN12 963224704 SVOGPVJSXOBWCH-PNLZDCPESA-N 419.510 2.110 0 1 HEAF Cc1nc(=O)c2c(C)nc(-c3c(C=O)nn(C)c3-c3ccc(C(F)(F)F)cn3)n2[nH]1 1772576695 OMACRJBUGFNPNY-UHFFFAOYSA-N 417.351 2.328 0 1 HEAF Cc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1N 1857611207 VDWMOYTZOGDQNL-UHFFFAOYSA-N 410.547 2.151 0 1 HEAF C[C@@H]1COC(=O)CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 61948447 TYXVIMBORKTALF-XBRNTOSBSA-N 416.518 2.192 0 3 HEAF COc1ccc(-c2c(F)cc(N3C[C@@H](CNC(C)=O)OC3=O)cc2F)ccc1=O 601168 REBPUWVVXMKTDV-CQSZACIVSA-N 404.369 2.462 0 1 HEAF CC(=O)O[C@@H]1C=C2C(=O)O[C@@H]3C[C@](C)(O)[C@](C)(CCC4=CC(=O)OC4)[C@@H](C1)[C@@]23C 13483977 LXZOWMUJDOKVLN-AWIQWEIZSA-N 404.459 2.221 0 1 HEAF biogenic O=C1N=C(O)[C@]2(CCC(=O)N2c2ccc(Oc3ccc4c(c3)OCO4)cc2)C(=O)N1 28128415 DMWFWKLZKONSAG-UHFFFAOYSA-N 409.354 2.280 0 1 HEAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCN 35033583 KGUXYTCVBMZYPA-NRFANRHFSA-N 420.598 2.225 0 1 HEAF O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2=O)n1 96269597 AGTFRKAFDLLYOF-UHFFFAOYSA-N 420.498 2.360 0 1 HEAF O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NCC3(F)CCNCC3)nc12 96270693 PRDCOFAMJJLIRA-UHFFFAOYSA-N 408.441 2.362 0 1 HEAF C/C=C\C(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(=O)/C=C/C)[C@@]2(C)[C@@]12CO2 101338356 CLMCLRXOYCADIT-YTZXZZBCSA-N 418.486 2.237 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CCCCO 169326455 JAHUCJRURRJKRD-WMIYMVCXSA-N 403.475 2.062 0 1 HEAF COC(=O)c1ccnc2[nH]c(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc12 587025474 MUNUXLDJFJSGPT-UHFFFAOYSA-N 409.431 2.229 0 1 HEAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1cnn(C)c1C)CC2=O 587474773 IBSJAPNHZASWOI-OAQYLSRUSA-N 400.431 2.380 0 1 HEAF COC(=O)[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C(=O)OC)CC1=O 587523366 IHVSELMXUIXQCU-ZMPRRUGASA-N 400.427 2.211 0 1 HEAF O=C(CCN1C(=O)N[C@H]2CCCC[C@H]2C1=O)NC1CCN(Cc2ccccc2)CC1 618016340 KCPPCKQCLHSPMZ-UXHICEINSA-N 412.534 2.268 0 1 HEAF CC(C)Nc1cc(-n2ncc3cc(O)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772588124 RHVYLIAXRUUBAS-MRXNPFEDSA-N 416.457 2.180 0 1 HEAF CC(C)[C@H]1NC(=O)[C@@H](N)Cc2cn(c3ccccc23)C(=O)c2ccccc2NC1=O 2356477161 XTXKIFWLWZTQLN-FXAWDEMLSA-N 404.470 2.293 0 1 HEAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC)[C@@]12C 2356506269 HISOTZBJBWJNJY-IIPCHUTBSA-N 409.523 2.234 0 1 HEAF CCN(CC)C[C@H](C)CNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1ccnc1 3046203 OFKSATPCEULSNR-WIYYLYMNSA-N 411.550 2.498 0 3 HEAF CCO[C@@H]1CC(=O)O[C@H](c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCC 3916086 AGPVKYQQAJPEGH-GHRYLNIYSA-N 408.447 2.348 0 1 HEAF CC(C)(O)[C@H](O)CC[C@]1(C)Oc2cc(C=O)c(C=O)c3c2[C@H]2[C@@H](O3)[C@@](C)(O)CC[C@H]21 13909554 DWPUMDIAHUOAEN-PLOOWVJUSA-N 418.486 2.380 0 1 HEAF C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)cc2)C1 95576877 XYRJHICAYZEKEV-CYBMUJFWSA-N 413.453 2.434 0 1 HEAF COCCn1c(SCC(=O)NC[C@H]2CCCO2)nc2c3ccccc3nc-2c1O 102485969 HABLBNQNSBHKPX-CYBMUJFWSA-N 416.503 2.275 0 1 HEAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)N1CC[C@H](O)C1 118398376 PIWHHONESBMIIR-DOTOQJQBSA-N 411.441 2.203 0 1 HEAF CN(c1cccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1)C1CCOCC1 217060289 PGHWVOHEQAWBLE-DEOSSOPVSA-N 423.557 2.451 0 1 HEAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)cc2N1 587124166 LXAFINWJTGORNL-RDDDGLTNSA-N 400.386 2.381 0 1 HEAF CC1(C)OC(=O)C(c2nc3c(I)cnc(Cl)c3[nH]2)=C1N 587255785 WOZHXEOVULZFFL-UHFFFAOYSA-N 404.595 2.221 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H]4C[C@H]43)n2)cc1OC(F)F 653685006 FHDQWHKSZDOHCU-GZCFXPHUSA-N 416.432 2.298 0 1 HEAF COc1ccc(Cn2cc([C@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)nn2)cc1 963506153 FRQJKWMAJLBYNN-PGRDOPGGSA-N 408.458 2.211 0 1 HEAF CC(C)(CC(=O)NC(C)(C)CC(=O)O)N=c1nc(-c2ccncc2)[nH]c2cnccc12 1857555955 WCQPMDZTXCNBCS-UHFFFAOYSA-N 422.489 2.459 0 1 HEAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCC[C@@H]5N)c4)cnn3c2)cn1 1857584497 HKLLQKJDGCIDLW-DLBZAZTESA-N 407.503 2.468 0 1 HEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@@H]2O)c1C 2356710451 DTHZYTRJZMDQLM-FHVSTCKFSA-N 404.459 2.344 0 1 HEAF COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC 19589848 VFMUGBFABSUSKZ-QFIPXVFZSA-N 422.533 2.270 0 3 HEAF O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2c1 28639868 JRKIQFPYQPIURM-UHFFFAOYSA-N 424.476 2.093 0 1 HEAF O=C(CN1CCN(Cc2cccc(Cl)c2)CC1)Nc1ccc2c(c1)OCC(=O)N2 42922890 DOPRSKGAVRCSGL-UHFFFAOYSA-N 414.893 2.427 0 1 HEAF CCOC(=O)[C@H](CCc1ccc(C(=N)N)cc1)Cn1cnc2cc(C(=N)N)ccc21 58508546 ZXHKIDAVSMQEKG-QGZVFWFLSA-N 406.490 2.417 0 1 HEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 95900937 RVCZJXOSFIZTQF-ZMUPPCTCSA-N 414.502 2.336 0 1 HEAF CCCc1c(O)ccc2c1O[C@](c1ccc(O)c(C(=O)OC)c1)(C(O)O)CC2=O 587483275 WDVCDLRIZIOVBL-OAQYLSRUSA-N 402.399 2.008 0 1 HEAF NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)c(Br)c1 1772646675 FNZRXCZRWNKIDV-UHFFFAOYSA-N 414.306 2.223 0 1 HEAF Cc1ccccc1-n1cc(-c2cccc(NS(=O)(=O)c3cnc(O)nc3O)c2)nn1 1857568216 ZGEYPSNRYKMCTF-UHFFFAOYSA-N 424.442 2.245 0 1 HEAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@]2(O)C(=O)CO)C1 2356425417 MDDVHTRSSUZFBL-OHOMOORVSA-N 408.535 2.224 0 1 HEAF COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NC(=O)NC4CCCCC4)CO[C@@H]23)cc1 2356860395 UEXDRAWBGIBPEU-MKXGPGLRSA-N 419.478 2.410 0 1 HEAF O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCCCC1 95905011 LJOXEDBTIYJQLG-OTWHNJEPSA-N 420.554 2.035 0 1 HEAF CN(C)CCCNc1nnc(NCCCN(C)C)c2c(=O)c3sccc3[nH]c12 102966710 ZGSPSWICDTVYFQ-UHFFFAOYSA-N 403.556 2.260 0 1 HEAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@@H](Cc1cccs1)NC(=O)[C@@H](N)CC(=O)O 169308720 CJXZYZLVXBXXSU-MJJODOBHSA-N 422.547 2.335 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cnc(Cl)[nH]c-2n1 586946172 OBQROHMMUYASRU-NSHDSACASA-N 407.883 2.391 0 1 HEAF NCc1cc(OCc2cccc(C(=O)N3CCC[C@](O)(C(F)(F)F)C3)c2)ncn1 1857543983 LXSNSGKNQSUAGS-GOSISDBHSA-N 410.396 2.044 0 1 HEAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O 2356424022 OAZWWLIYVVFMRD-OWQYKJAOSA-N 420.458 2.462 0 1 HEAF CC(=O)OC[C@@H]1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@]2(COC(C)=O)[C@H](OC(C)=O)CC[C@H]12 2356470752 IXGQUPFRKKDXIT-OZKGWVPGSA-N 410.463 2.028 0 1 HEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@H]3O[C@H](C)[C@](C)(O)[C@]3(C)[C@H]2O)c1C 2356710453 DTHZYTRJZMDQLM-RPLANCPBSA-N 404.459 2.344 0 1 HEAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@H](COC)C(C(=O)O)=C3C1 2356855239 RBFXPDUWLYBWOE-ABGNRYDASA-N 418.582 2.152 0 1 HEAF O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@@H]1CCC(=O)N1C1CCCC1 4669414 MJPMHRZGIOIVLD-NRFANRHFSA-N 416.541 2.388 0 3 HEAF CCN1CCN([C@H](CNS(=O)(=O)c2ccc(OC)c(C)c2)c2cccnc2)CC1 22457264 BFUFQTCPXUWMBH-HXUWFJFHSA-N 418.563 2.056 0 3 HEAF NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCCc1ccccc1 13490470 ALCIJSWNWVGYMD-QFIPXVFZSA-N 421.545 2.476 0 1 HEAF COCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1 20564099 LMCWVPXZFCWWBP-UHFFFAOYSA-N 408.506 2.411 0 1 HEAF CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C2 26001974 GYQNKVOVVAGQQY-KSRBKSDESA-N 402.491 2.404 0 1 HEAF Cc1cccc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N(C)CCc2cccs2)c1 45338498 MNYVUMZYVJSDSO-VAMGGRTRSA-N 416.543 2.143 0 1 HEAF CCOC(=O)c1nnn(CC(=O)c2ccc(Br)cc2)c1C(=O)OCC 73169161 OKEOVZBXUOYCDY-UHFFFAOYSA-N 410.224 2.277 0 1 HEAF OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O 95558285 UFHHRVCSUAHYPK-VVHMCBODSA-N 401.806 2.109 0 1 HEAF CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc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c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cc1 473247200 BFNXSKBWQUQCGL-OLZOCXBDSA-N 412.475 2.229 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(S(=O)(=O)NCCC(=O)O)cc1)O2 587409617 NBILNXXODBZCAM-KRWDZBQOSA-N 404.444 2.037 0 1 HEAF Cc1ccc(S(=O)(=O)N(C)CC(=O)n2ncc3ccc(Cl)cc3c2=O)cc1 587653600 BWRIIYOCLUHDKY-UHFFFAOYSA-N 405.863 2.319 0 1 HEAF COc1ccc2c(c1)c([C@H]1N[C@H](C(=O)O)Cc3ccc(O)c(C)c31)cn2CC(=O)O 963509555 OFKSAWONNQDRHC-HRAATJIYSA-N 410.426 2.437 0 1 HEAF COC(=O)c1ccccc1-n1c(N)c(C(N)=O)c(-c2ccc(N(C)C)cc2)cc1=O 1772617023 OGORRLGNQSOURY-UHFFFAOYSA-N 406.442 2.038 0 1 HEAF Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccco4)nc(C)c3c2C)cc1 6944647 CSCNMSGTLLHXFK-UHFFFAOYSA-N 405.458 2.459 0 3 HEAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(Cc3ccccc3)C[C@@H]21)C(C)C 199267130 DKLCGNXIAJOCCS-MLNNCEHLSA-N 414.594 2.234 0 3 HEAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC42CC2)C1 1548522 OGRPUZPOGXILBH-GFCCVEGCSA-N 401.438 2.156 0 1 HEAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)NCCOCCO)cc1 4041145 KLUCAEULNJSSQC-PKOBYXMFSA-N 403.504 2.031 0 1 HEAF Cn1c(=O)c2c(SCC(=O)Nc3ccccc3)nc(-c3ccco3)nc2n(C)c1=O 9278046 UNVTXQUJKQBDBF-UHFFFAOYSA-N 423.454 2.018 0 1 HEAF CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCC4(CC3)OCCO4)C2)ncn1 65244941 HXXZEFCUAJXNOI-KRWDZBQOSA-N 403.527 2.271 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H]2CCCN(Cc3cccc(OCCO)c3)C2)cc1 95785516 RZQBULJDYKAUGV-GOSISDBHSA-N 420.531 2.009 0 1 HEAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]32)C1 255231886 MDDVHTRSSUZFBL-DWKFSEBJSA-N 408.535 2.224 0 1 HEAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c[nH]c(=N)[nH]c-2n1 586956223 ABKFLCGEWPUFPH-UHFFFAOYSA-N 422.470 2.144 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)n(C)c(=O)n(C)c2=O)N1 587703100 FRFWRLDKPBLDIW-FUXBKTLASA-N 416.678 2.263 0 1 HEAF Cc1cc2c(cc1O)[C@](CCC(=O)O)(c1ccc3c(c1)OCCO3)N[C@H](C(=O)O)C2 963554729 UZQZBTAJLXUQDC-AOMKIAJQSA-N 413.426 2.179 0 1 HEAF O=S(=O)(NCCc1ccncc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 1368205 FSWOUNPDDRCJDD-UHFFFAOYSA-N 423.560 2.167 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2c(F)ccc(C)c2F)C1 61903017 AUEAOHHDQOOHJV-SFHVURJKSA-N 402.463 2.372 0 3 HEAF COc1ccc(C2=NC3(CCN(CC(=O)Nc4cccc(C)c4)CC3)NC2=O)cc1 9526780 HUECWJJVYDMATE-UHFFFAOYSA-N 406.486 2.353 0 1 HEAF NC(=O)CN(CCC(c1ccccc1)c1ccccc1)C(=O)CNC[C@@H]1CCCO1 28640765 GBZMYMKIHSPXCG-NRFANRHFSA-N 409.530 2.291 0 1 HEAF CN1C[C@@]2(C(=O)O)C(=O)[C@@](C(=O)O)(C1)[C@@H](c1ccccc1)N(C)[C@@H]2c1ccccc1 36221436 UZTWOABUVUBPJK-GGILJOMBSA-N 408.454 2.071 0 1 HEAF CCN1C(NCCN2CCOCC2)=N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C 36379146 AVTHHIJXQDXKTG-FQEVSTJZSA-N 414.550 2.048 0 1 HEAF O=C(NC[C@@H](NS(=O)(=O)c1cccc(Cl)c1Cl)C(=O)O)c1ccsc1 43067306 VKUPUJBOOYACFB-SNVBAGLBSA-N 423.299 2.216 0 1 HEAF CN1[C@H]2C3[C@H]4N(C)[C@@H]5C([C@@H](c6ccccc6)C24CO)[C@@H]1C5(CO)[C@H]3c1ccccc1 169366436 WZSQMXOEDSPYOP-HSWMCTGUSA-N 402.538 2.150 0 1 HEAF COc1ccc2nc(COc3ccc(C[C@@]4(O)SC(=O)NC4=O)cc3)n(C)c2c1 299854382 XNQOLTRRIYKGSB-HXUWFJFHSA-N 413.455 2.375 0 1 HEAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 586941025 MVDQJSXXUFOWNY-CMDGGOBGSA-N 407.473 2.208 0 1 HEAF CNC(=C[C@]1(c2cccnc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)NC 962693788 AZKMNXVTGNUOAI-QFBILLFUSA-N 424.398 2.362 0 1 HEAF N[C@@H](CCCCN1[C@H](CO)CC[C@@H]1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21)C(=O)O 963111847 RRORQUBDLOZSOJ-BGJPATFMSA-N 419.541 2.295 0 1 HEAF CC(=O)O[C@@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(CO)=C3C2)OC[C@@H](O)[C@H]1O 2356651855 FXZHTXZOIHCPLE-LBXJCDLNSA-N 412.523 2.071 0 1 HEAF c1ccc(CO[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2SCc2ccco2)cc1 2356833654 KILPGKCZAISSAI-BDXSIMOUSA-N 400.460 2.483 0 1 HEAF C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCOc1ccccc1 199214609 MLQLMDNPYRHXTB-JOCHJYFZSA-N 421.457 2.350 0 3 HEAF COc1cccc(OC)c1O[C@@H]1CC[C@H](NC[C@@H]2COc3ccccc3O2)[C@@H]1O 27423308 RYFUCNGARHQDEH-ONHLAKKPSA-N 401.459 2.404 0 1 HEAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)/C=C/c2ccccc2OCC)C1 82198441 URIJGQCPTIZSHC-NHBMRFQWSA-N 418.534 2.382 0 1 HEAF O=S1(=O)N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1C1CC1 149370121 ZLUKZTFQKYHJMK-MRXNPFEDSA-N 421.469 2.458 0 1 HEAF C[C@]12C(=O)[C@@H](O)[C@@H]3[C@H]4CC[C@H](O)C[C@H]4CC[C@H]3[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 255285678 YVSUDSBRACZOKL-MCQAAMMGSA-N 402.487 2.002 0 1 HEAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963552174 ONRKJULUTVQCKP-HRAATJIYSA-N 401.484 2.419 0 1 HEAF NCc1cc(OCc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)nc(C(F)(F)F)c1 1857575871 KDSYNTPPPISIJB-GJZGRUSLSA-N 413.371 2.293 0 1 HEAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@@H]2O)cc1 2356305334 GQIINMLUQKZVPO-SFUIVIKGSA-N 410.392 2.046 0 1 HEAF CC[C@@]1(O)CC[C@@]2(CO1)[C@@H]1C[C@H](O)C3=C4C(=C(C(=O)OC)C[C@@]42CN(C)C1)CC3 13431804 FLEXWSVNLALIPP-CYLSZLGPSA-N 403.519 2.158 0 1 HEAF Nc1nc(N2CCN(Cc3cccc(Cl)c3)CC2)nc2nc(-c3ccco3)nn12 13581752 RTXQAEFEJZZDKI-UHFFFAOYSA-N 410.869 2.337 0 1 HEAF N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)[C@@H]1CC1(F)F)Cc1cc(F)c(F)cc1F 43015122 BPYBIFFHCOQDPW-AGIUHOORSA-N 419.394 2.126 0 1 HEAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95798089 SYHUBDPEGZLAKX-XJUOHMSHSA-N 423.513 2.451 0 1 HEAF COc1ncc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](O)CC2)c(=O)n4C)cn1 118539254 MZGDSPJPVFTZAB-OKILXGFUSA-N 406.446 2.225 0 1 HEAF CCOC(=O)[C@H](NC(C)=O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758588 YMFMPHMDUQUMGJ-KMNYPPFZSA-N 401.276 2.405 0 1 HEAF CC[C@H](CO)Nc1nc(N2CCOCC2)nc(O)c1-c1nc2ccccc2s1 1772624341 BLZCEWRVMUYJLX-GFCCVEGCSA-N 401.492 2.478 0 1 HEAF Cc1[nH][nH]c(=Nc2ncnc3cc(OCCO)c(S(=O)(=O)C(C)(C)C)cc23)c1C 1857589102 OCPTXWFECXJERM-UHFFFAOYSA-N 419.507 2.079 0 1 HEAF Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nn1 1857589994 XTFFCEJAOTYNBL-UHFFFAOYSA-N 407.503 2.380 0 1 HEAF Cc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1 2356847094 OTOPOUATMCBRDS-IRXDYDNUSA-N 403.435 2.022 0 1 HEAF Cc1oc(-c2ccccc2F)nc1C[S@](=O)CC(=O)N1CCC2(CC1)OCCO2 4100964 KTIMWLMXAUFRCD-GDLZYMKVSA-N 422.478 2.403 0 3 HEAF CC1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 6893359 DLWUEQMSRNAFLN-UHFFFAOYSA-N 400.884 2.093 0 3 HEAF O=C(NCc1ccc2c(c1)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1 13864313 IJVGQGLSIIVNAQ-UHFFFAOYSA-N 408.458 2.053 0 1 HEAF COC(OC)[C@@H]1CSCN1C(=O)[C@H]1CSCN1C(=O)OCc1ccccc1 28255334 LESSYCUNWACSLT-CABCVRRESA-N 412.533 2.219 0 1 HEAF CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(Cl)c2)cc1 40431181 YYEMANFYGAKRHV-HNNXBMFYSA-N 416.902 2.423 0 1 HEAF NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1N 45498564 FCVUNCXKTCZMGX-UHFFFAOYSA-N 419.489 2.350 0 1 HEAF COC(=O)Cn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@H](c1ccccc1)CN2 82209733 DETODGJCCJMCNT-KRWDZBQOSA-N 412.490 2.190 0 1 HEAF COc1ccc2[nH]c(=O)c(-c3nc4c([nH]3)CCN(C(=O)CN3CCCCC3)C4)cc2c1 84616640 KSSLFXDVLGKDNC-UHFFFAOYSA-N 421.501 2.297 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4ccccc4OC)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)OC 95880363 BWARMZYJQROCDY-SGLNWRHMSA-N 412.486 2.071 0 1 HEAF O=C(NCCCO)c1ncncc1Nc1ccc(I)cc1F 169337212 UJOHMVNVNZUHCV-UHFFFAOYSA-N 416.194 2.076 0 1 HEAF CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)CC=C[C@@H]1C 253921251 XWDGESRPPPWIAD-DKKFBQAASA-N 403.475 2.047 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763387 YHUBKLKZNTWEGQ-LNSDYSHSSA-N 413.287 2.359 0 1 HEAF COC(=O)/C=C(\C(=O)OC)N1CCc2oc3ccc(Br)cc3c(=O)c2C1 1857650955 YTQJZHJJHBGHAW-MDWZMJQESA-N 422.231 2.144 0 1 HEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H](C)O[C@@](C)([C@H]2O)[C@@H]3O)c1C 2356689698 UFQDHYJVPQGCMX-FHCCCVCMSA-N 404.459 2.139 0 1 HEAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@@H]2[C@H]1O 2356867671 WULCZKQGLVVAHJ-OJAIXDEFSA-N 406.567 2.199 0 1 HEAF COc1ccc(OC)c(S(=O)(=O)N2C[C@@H]3ON=C(c4ccccc4C)[C@H]3C2)c1 205223943 ZHUCNDSOYAXFAF-WMZOPIPTSA-N 402.472 2.436 0 3 HEAF OCCCNc1cncc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)c1 3937629 RITLUZRZBLXNNE-UHFFFAOYSA-N 407.478 2.308 0 1 HEAF COc1ccccc1CC(=O)N1CCc2c(cnc(C)c2CNC(=O)[C@@H]2CCCO2)C1 12247244 ZLDLGBHJSOVMEV-QFIPXVFZSA-N 423.513 2.321 0 1 HEAF CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(CC(C)C)co2)C(=O)O)CCCC1)C(=O)O 71331562 QQXJEPZLFZCIMX-HOTGVXAUSA-N 423.510 2.141 0 1 HEAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587595267 QPSZYMCNIHFKIE-LTUUAMQFSA-N 412.394 2.465 0 1 HEAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCCc1cccc2cccnc12 618012359 CXCGTISVPCRKHS-VPKVUBIPSA-N 403.486 2.102 0 1 HEAF CCOC(=O)N(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)CC 653805011 QHVCNLKWTATZNU-OAHLLOKOSA-N 423.441 2.383 0 1 HEAF COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1NS(C)(=O)=O 1857571789 FVZVQONDGJIUEN-WZUFQYTHSA-N 421.294 2.495 0 1 HEAF CN1CCN(c2cc(CN(CCCCN)[C@@H]3CCCc4cccnc43)ncn2)CC1 1857759104 XMTBUALKDYUVME-OAQYLSRUSA-N 409.582 2.242 0 1 HEAF CC(=O)N1CCC(N2CCC[C@H]2c2nc(C3=C[C](N4CCCC4)NC=C3)no2)CC1 2356319319 XDGNFMOBTHWFEP-IBGZPJMESA-N 411.530 2.303 0 1 HEAF CCCCC/C=C/[C@H](O)[C@@H](O)/C=C/c1c(C[C@H](O)C(C)(C)O)ccc(O)c1CO 13334654 YGAOKHUBSRHQKB-BLHPJWOUSA-N 408.535 2.430 0 1 HEAF C[C@@](O)(CO)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 28129852 ZERIQEVROJRITN-FQEVSTJZSA-N 407.898 2.066 0 1 HEAF CCOC(=O)c1c(C)nn2c(=O)n(-c3ccc(Cl)cc3C(F)(F)F)nnc12 35245068 MNBUPXGEFXKRIC-UHFFFAOYSA-N 401.732 2.433 0 1 HEAF COc1cc2c(cc1OC)[C@@H]1CN(S(=O)(=O)c3ccc(C)cc3)CC(=O)N1CC2 73219439 KEIKJBPJRYYIOW-SFHVURJKSA-N 416.499 2.143 0 1 HEAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCOC1=O 113409802 WEGCIGBILLJNFJ-UHFFFAOYSA-N 420.408 2.197 0 1 HEAF Cc1cnc(C)c(N2C[C@@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1 116821592 FXOPOHQZYZVMKV-HZPDHXFCSA-N 407.453 2.022 0 1 HEAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCc2ccccc21 219590809 UAMDKBMLZPEFEW-PMACEKPBSA-N 412.921 2.250 0 1 HEAF NS(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1 299870444 WHBMGYFDSILCLH-UHFFFAOYSA-N 413.503 2.032 0 1 HEAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(I)c2[nH]1 587205137 XYNFCPPXYCCJCN-NSHDSACASA-N 414.247 2.246 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)O2 587408098 FGRJXDXMYXJZLD-ODXCJYRJSA-N 418.471 2.209 0 1 HEAF CCOC(=O)C1=CN(C)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587591469 FKYCXDWFYLWKMI-PGRDOPGGSA-N 409.394 2.402 0 1 HEAF CCOC(=O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2nccn2)n1 653702399 CTFQHLWCYNLROD-UHFFFAOYSA-N 407.478 2.028 0 1 HEAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@@H]1O 2356296436 LYYPTQKUVHNJJN-ONUIULTDSA-N 412.490 2.208 0 1 HEAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CNC(=O)Nc3ccc(OC)cc3)O2)no1 2356299675 LJUFFDVGJAJEJT-UHOSZYNNSA-N 405.451 2.102 0 1 HEAF CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccn3)CC1)O2 13728479 XKYLWRMBNQDHDM-UHFFFAOYSA-N 415.515 2.496 0 1 HEAF COc1cc2ncnc(NNC(=S)NC(=O)c3ccccc3OC)c2cc1OC 84710617 HJJLWCADOWTGQU-UHFFFAOYSA-N 413.459 2.287 0 1 HEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CC2)O1)NCc1ccc(Cl)cc1 95884830 MFSXOEWYKGTMPK-JSXRDJHFSA-N 422.953 2.366 0 1 HEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95903068 WARQVQDGSWZACN-DUCQWWKISA-N 414.502 2.336 0 1 HEAF COc1cnc(OC)n2nc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)nc12 103194082 QWLGUYQKOPOXAT-UHFFFAOYSA-N 404.235 2.249 0 1 HEAF CC(C)[C@H](O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142974552 HXNYJZAEGHSVKR-GHTZIAJQSA-N 414.502 2.210 0 1 HEAF NC(=O)c1ccc(N2CC[C@@H](CNC(=O)c3ccc(F)cc3F)C2)c2cncnc12 144929974 FZZVRYSDVQBFMK-LBPRGKRZSA-N 411.412 2.263 0 1 HEAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCCCN1C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C1=O)[C@H]1C=C[C@H]2C1 169299239 UJZZXCPUMDIVQI-HTPMCXQFSA-N 408.498 2.161 0 1 HEAF OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)c2nc(CCCc3ccc(C4CCCCC4)cc3)cn21 169697554 KACLQPKKHWDLNL-FNAHDJPLSA-N 400.519 2.408 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(C)c(C(C)C)c1C(=O)SC 473128603 CQPBGBNJEZUZBV-WAPRPUHNSA-N 414.520 2.145 0 1 HEAF CCS(=O)(=O)N(C)[C@H](C)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772625899 AFSSXCRQSAJAQX-CYBMUJFWSA-N 403.508 2.317 0 1 HEAF CO[C@@]1(C)N(C=Cc2ccccc2)C(=O)C2=C[C@]3(C(=O)N(C)c4ccccc43)C(=O)N21 2356646800 PLQBGVIHNRFEKK-ZEQRLZLVSA-N 415.449 2.460 0 1 HEAF O=S(=O)(NCC1(COc2ccccc2)C[C@@H](O)[C@H](O)C1)c1ccc(Cl)cc1 2356692400 VFNXKMTVOVKRBG-QZTJIDSGSA-N 411.907 2.199 0 1 HEAF O=C(N[C@@H]1CO[C@H]2[C@@H](n3cc(COc4ccccc4)nn3)CO[C@@H]21)C1CCCCC1 2356866411 WPCZMAUUVHBVSW-MHTWAQMVSA-N 412.490 2.261 0 1 HEAF COc1cc(OC)cc(-c2noc(-c3csc([C@H]4C[C@H](O)[C@@H](CO)O4)n3)n2)c1 61904237 HESQQGQIFBYHKM-RRFJBIMHSA-N 405.432 2.061 0 3 HEAF CC(C)(C)[S@](=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@H]1CCO 61943311 YURADTUMZWGEMQ-SONOPUAISA-N 418.559 2.133 0 3 HEAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCN1CCOCC1 4049400 YEPPLPQDZCPMBV-IRLDBZIGSA-N 409.486 2.235 0 1 HEAF CN(c1ccc(-c2csc(CC(=S)N3CCOCC3)n2)cc1)S(C)(=O)=O 16940384 VWZFYWNSOSGCLH-UHFFFAOYSA-N 411.574 2.408 0 1 HEAF CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CCN1CCC(N2CCCCC2)CC1 84708478 LFXIQAWHKOWQKZ-JOCHJYFZSA-N 412.578 2.373 0 1 HEAF COc1cc([C@@]23OC[C@H](Cc4cc5c(cc42)OCO5)[C@@H]3CO)cc(OC)c1OC 102986102 QJUAJRMLIMHQCQ-UMLSUDCWSA-N 400.427 2.496 0 1 HEAF C=C1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1[C@@H](O)c1ccc(S(=O)(=O)O)cc1 105485329 CXHFAVSXOZLSOX-HKUYNNGSSA-N 414.439 2.388 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3ccnn3)cc2)c1 114078751 AWOCNKRELUFWTO-UHFFFAOYSA-N 416.489 2.095 0 1 HEAF CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 169697029 HFJVMFBCUWJLFO-HDICACEKSA-N 422.595 2.027 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@H](C=C(CO)[C@]12O)CC(C)(C)[C@@H]3O 238732365 SWVWDNGFQHDELB-METLCYJQSA-N 418.486 2.028 0 1 HEAF endogenous,in-man N[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C[C@@H]1c1ccccc1F 587154111 IXIYKCQZQNZIGH-FOIQADDNSA-N 416.478 2.064 0 1 HEAF COc1ccc(CN2C(=O)CO[C@@H]3CN(c4nccc(C(F)(F)F)n4)C[C@@H]32)cc1 2356761022 BDOGLJBGFOEABH-LSDHHAIUSA-N 408.380 2.120 0 1 HEAF CCOC(=O)C1=C(N)Oc2ccc(-c3ccccc3)cc2[C@H]1CC(=O)N1CCNCC1 43011067 HKYPJUIYTOXQDB-LJQANCHMSA-N 421.497 2.385 0 1 HEAF COc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC 72107475 UPRHZERWUHIPQE-UHFFFAOYSA-N 408.432 2.010 0 1 HEAF COc1ccc2nc(-c3ccc(OC[C@@H](O)CN[C@@H](C)CF)cc3)n(C)c(=O)c2c1 72141217 YZOOQGDAWJWLBX-HOCLYGCPSA-N 415.465 2.296 0 1 HEAF CCc1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(N)=O)cs1 82072514 QPDKWIDNMMSDKV-HNNXBMFYSA-N 418.519 2.386 0 1 HEAF C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 84741459 SHCJWHFUIJXQQX-AATRIKPKSA-N 409.508 2.443 0 1 HEAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1Cc1ccccn1 95880553 GUDHWUIFPHOTLK-MPJJRAAHSA-N 421.497 2.147 0 1 HEAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(CO)o1 101161504 RSYRCNGIYXIWNH-CYBMUJFWSA-N 413.430 2.082 0 1 HEAF C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 101177746 FCUKEHVAKLVDOY-MBICXCLHSA-N 423.557 2.435 0 1 HEAF Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(=O)O)cc1)C1=C(O)c3ccccc3C1=N2 103639705 DBUKLLFBCJLASK-AWEZNQCLSA-N 401.378 2.321 0 1 HEAF NCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1 114461882 CZVIDDLJRCWVHX-UHFFFAOYSA-N 402.462 2.401 0 1 HEAF O=C(Cc1nc(N2CCOCC2)cc(=O)n1C1CC1)N1CCc2c(Cl)cccc21 147093883 WUSXRVTXKQMGGM-UHFFFAOYSA-N 414.893 2.200 0 1 HEAF O=C(CCO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 169697004 UOQPMMUMTSDTOB-HDICACEKSA-N 400.523 2.397 0 1 HEAF CC(=O)OCC1=C2/C(=C/[C@](C)(O)CCC(=O)[C@@H](C)C[C@H]2OC(=O)C=C(C)C)OC1=O 238744566 NBTFKBRLSOXNHP-VKUXMDDWSA-N 420.458 2.305 0 1 HEAF CC1=C[C@@H]2/C=C(\C)CC[C@H](O)C(=O)[C@H](O)CC(=O)[C@@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@@H]1C 238754495 KBJKWXDTUOJWAI-KUXFMPFKSA-N 417.546 2.336 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccnn2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581506 LTDQJJRKLOLQJV-AVRDEDQJSA-N 422.393 2.115 0 1 HEAF CC(C)COc1ccc(-c2nn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cn1 1857535786 NRMRBIFNVWTRMX-UHFFFAOYSA-N 402.476 2.360 0 1 HEAF CN1C[C@H](NC2CCOCC2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356299504 JBBKROCNNUIKLZ-OXJNMPFZSA-N 423.504 2.367 0 1 HEAF O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2 20680900 RWXAHDBRVBGNHV-UHFFFAOYSA-N 411.527 2.388 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2ccccc2OC(F)(F)F)C1 61927211 XXCLNYUUIKQQQF-MRXNPFEDSA-N 420.409 2.046 0 3 HEAF CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCC(C)CC3)c(=O)c2c1 4687641 UFCPTWYHBJHUBA-UHFFFAOYSA-N 405.520 2.431 0 1 HEAF CCCn1c(=O)c2[nH]c(C34CCC(C(=O)OC)(CC3)CC4)nc2n(CCC)c1=O 33988024 UOSPNRSEBOMLKH-UHFFFAOYSA-N 402.495 2.471 0 1 HEAF CN(CCCCc1ccccc1)CCCCC(O)(P(=O)(O)O)P(=O)(O)O 58591728 YPEZXLTYIOPQEH-UHFFFAOYSA-N 409.356 2.113 0 1 HEAF Nc1nc(Cl)c(/C=C/c2ccc(Cl)cc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 73161115 PASQPSQVZYQWRH-HPQGKOIESA-N 411.289 2.051 0 1 HEAF CCCN(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95726077 SIYLSUCSDALFCR-XJKCOSOUSA-N 414.344 2.406 0 1 HEAF Nc1ncc(-c2ccc(-c3ccccc3C(=O)N3CCO[C@@H](CO)C3)cc2F)cn1 224763906 ZSIJHHRBPZOQNG-MRXNPFEDSA-N 408.433 2.365 0 1 HEAF CC(=O)NCc1ccc(-n2nc(C(N)=O)c(Oc3ccc(Cl)cc3)cc2=O)cc1 230497919 SYAJIRKWQQECEF-UHFFFAOYSA-N 412.833 2.413 0 1 HEAF in-vitro CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)s1 587024324 VMIXZHWWYRHZFG-UHFFFAOYSA-N 402.436 2.683 0 1 HEAF COc1ccc(OC)c2c1N(C)C=C(C(=O)O)[C@@]21NCCc2c(C(=O)O)cccc21 963118308 BQBDYRQGUKVPRV-JOCHJYFZSA-N 410.426 2.210 0 1 HEAF Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4cnn(CCCO)c4)ccc3ncc21 1772571442 VJZDCKGIOGXFJF-UHFFFAOYSA-N 407.474 2.486 0 1 HEAF NS(=O)(=O)NCC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)ncn2)CC1 1772603072 UTUCXLJUZITONZ-UHFFFAOYSA-N 415.441 2.172 0 1 HEAF CN=c1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C)CC4)cc3)sc2[nH]1 1857577204 GKRFDYFVDMFALN-UHFFFAOYSA-N 424.574 2.066 0 1 HEAF O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1 5155458 QJKXBLPIBWVYJJ-UHFFFAOYSA-N 402.398 2.468 0 3 HEAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)[C@@H]1c1cccc(OC)c1 61958795 MRKXNDIAVHCWQX-GOSISDBHSA-N 406.460 2.469 0 3 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2CCC3 838276 QZFSSEOJIACIRT-QHCPKHFHSA-N 404.422 2.274 0 1 HEAF CC(C)C(=O)Nc1ccc(-c2cn3c(O)c4ncn(COCCO)c4nc3n2)cc1 3626343 JBRYPMCWMUYNAU-UHFFFAOYSA-N 410.434 2.013 0 1 HEAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4077279 UEAOWNBPPMBFEG-QWFCFKBJSA-N 410.474 2.222 0 1 HEAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCO 4296856 MLNQAGYBNYYEMG-TZIWHRDSSA-N 414.458 2.303 0 1 HEAF CO[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C)[C@@H](O)[C@@H]1O 13328788 CVKPCUMQRIIKCD-JDELMBAVSA-N 414.410 2.026 0 1 HEAF biogenic CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3cnc(N(C)C)nc3)cc2n1 45290155 KCCNGWJHGUKZEA-UHFFFAOYSA-N 403.450 2.456 0 1 HEAF CCOC(=O)C1=C(N)Oc2ccc(-c3ccccc3)cc2[C@@H]1C(=O)N1CCOCC1 72113132 GKACQRZYAVCBOZ-IBGZPJMESA-N 408.454 2.422 0 1 HEAF CCCNc1nnc(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)s1 73197055 PETOAEBTUQZNKN-UHFFFAOYSA-N 400.526 2.218 0 1 HEAF CNC[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95732451 DTSMYPYKMZUDTF-SXGZJXTBSA-N 422.522 2.481 0 1 HEAF O=C(Cc1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1ccccn1 95794288 IVXCNSOKMBKUQU-LADGPHEKSA-N 414.509 2.261 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4F)C(=O)[C@H]3[C@H]3CCCN32)cc1 101179937 VNTJEIFFQJSQLH-WCIQWLHISA-N 406.461 2.430 0 1 HEAF CNc1nc(Nc2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2OC)ncc1Cl 169705021 KVGWKVSMFDKGFN-UHFFFAOYSA-N 418.885 2.228 0 1 HEAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4nc(N)[nH]c4c3)CC1)C2 199529488 WMTCEESUZLKJGI-UHFFFAOYSA-N 421.505 2.058 0 1 HEAF COc1ccc(Cc2nc3ccc(Cl)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957249 UCQSPXQORQYUFE-UHFFFAOYSA-N 422.894 2.232 0 1 HEAF COc1ncc2cc1S(=O)(=O)NCCCCN(C)Cc1ccc3c(c1)N2CCO3 1911571952 GMZIEYUADBXVDL-UHFFFAOYSA-N 418.519 2.125 0 1 HEAF CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF 3992385 GAYROFNQFSYYJG-BBRMVZONSA-N 416.833 2.089 0 1 HEAF O[C@@](Cc1cn(Cc2ccccc2F)nn1)(Cn1cncn1)c1ccc(F)cc1F 84619574 XSVQYFYRJHCPJK-FQEVSTJZSA-N 414.391 2.466 0 1 HEAF O=C(NC[C@@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccccc2)O1)NC1CCCCC1 95864497 UVXADCKSHWGZIN-QXAKKESOSA-N 407.536 2.239 0 1 HEAF O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95871411 WOBVSMYLXYWOKY-XJUOHMSHSA-N 418.497 2.245 0 1 HEAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cn(C)cn5)C[C@@H]3N4)cc2)c1 100108224 YKIBEPHUZNWDRX-XVAYZXCPSA-N 424.526 2.224 0 1 HEAF CC(C)Oc1nc(N[C@@H]2CCOC2)ncc1C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 101585009 GQBVRCDDSNTLFU-VFISTVTESA-N 416.522 2.134 0 1 HEAF COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(C)ccn4)[C@H]3C2)c1 116827754 RQDUWBHQTQOSSQ-JXFKEZNVSA-N 404.474 2.330 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c2cccs2)[C@]2(C)CC[C@@H]1C2 169370881 MHIFJQGGWYMHDA-VKAVJXAPSA-N 408.520 2.465 0 1 HEAF O=S(=O)(NCc1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc2c(c1)OCCO2 586941040 CDIDLPXQAVGRSU-UHFFFAOYSA-N 414.365 2.226 0 1 HEAF NC(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587599080 ZFPNASPGMXZPEZ-CVDCTZTESA-N 416.389 2.081 0 1 HEAF CC(C)c1nc(C(=O)NCC2(O)CCN(CC3CCOCC3)CC2)c2ccccn12 653803796 ZVJMDMGRDBYZDD-UHFFFAOYSA-N 414.550 2.441 0 1 HEAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C[C@@H]1CNC(=O)C[C@@H]1C2 963135743 FUACMWIIUQDOKZ-SESNJQTRSA-N 407.492 2.131 0 1 HEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccnc2)C[C@@H]1c1cccs1 1772603465 LRXZLZPEQNZGHM-QGZVFWFLSA-N 405.545 2.358 0 1 HEAF CCOC(=O)[C@@H]1O[N+]([O-])=C(c2ccccc2)[C@@H]1c1cc(OC)c2c(c1OC)OCO2 1857745651 CIBLCYVOCKVBST-HNAYVOBHSA-N 415.398 2.393 0 1 HEAF N[C@H](CC(=O)c1cccc2c1Nc1c(cc(O)c3c1CC=C(C(=O)O)N3)O2)C(=O)O 2356306482 CVMVQEOFVMVHEG-SNVBAGLBSA-N 411.370 2.163 0 1 HEAF CCCCCCC(=O)CCCCCCC=C[C@H](O)[C@H](O)[C@H](O)[C@](C)(N)C(=O)O 2356535811 KEACSJIKRANUJC-IWFBPKFRSA-N 401.544 2.307 0 1 HEAF O=S(=O)(c1ccccc1F)N1CCC(Oc2ccc(-n3cnnn3)cc2)CC1 6747106 CQSBQEIQDAPLRQ-UHFFFAOYSA-N 403.439 2.034 0 3 HEAF O=C(CCCn1cncn1)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 55183002 STSYMALKMFBIOC-FQEVSTJZSA-N 400.502 2.011 0 3 HEAF CCOC(=O)c1cccc(NC(=O)Cn2cnc3nc4c(cc3c2=O)CCCC4)c1 8610477 UTMXTQRSSYRZNQ-UHFFFAOYSA-N 406.442 2.486 0 1 HEAF CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N(C)C 13537053 JTFZINMZRBOTHG-MSOLQXFVSA-N 409.552 2.147 0 1 HEAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1 13818793 KWUDTLPFKQCAHC-UHFFFAOYSA-N 416.485 2.399 0 1 HEAF CN1C(=O)N(C[C@H](COc2ccc(-c3ccco3)cc2)N(O)C=O)C(=O)C1(C)C 29324948 WCKLNALJHKEBOA-OAHLLOKOSA-N 401.419 2.214 0 1 HEAF O=C(O)c1cccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3)c[n+]2[O-])c1 29559997 AFLYDJQMACMKQP-UHFFFAOYSA-N 416.386 2.242 0 1 HEAF CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c(C)c1 45286586 LVHXMRNEIRAIDD-MSOLQXFVSA-N 423.513 2.495 0 1 HEAF CCCNC(=O)NCCCNCCCCCCCNCCCNC(=O)NCCC 49049186 ARCYIRYRJHGEJJ-UHFFFAOYSA-N 414.639 2.315 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NCCC)O2 95711136 RQDUJLIACPKPIX-FQDSWJQKSA-N 418.538 2.386 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1 95797572 KVCHIEMZKOCUPX-NUJGCVRESA-N 407.308 2.137 0 1 HEAF Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc4c(c3)OCO4)n2)n[nH]1 205786577 VTTYFSMWRGIKFX-UHFFFAOYSA-N 408.466 2.476 0 1 HEAF O=C(O)/C=C\c1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586879272 KLUHVIBRBIVGQB-YVMONPNESA-N 413.455 2.349 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(S(=O)(=O)NCCC(=O)O)c1)O2 587409928 ODFVXFYDKDOJTB-FQEVSTJZSA-N 418.471 2.211 0 1 HEAF C[C@]1(O)CCN(S(C)(=O)=O)[C@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356289537 WYSVYAQBKUUBGY-HBFSDRIKSA-N 406.479 2.082 0 1 HEAF Cc1noc(-c2cc(F)ccc2CNC(=O)c2nc(C(C)(C)C)n(C)c(=O)c2O)n1 29047818 ZKMZYPLUBVXFMS-UHFFFAOYSA-N 415.425 2.211 0 1 HEAF Nc1ncc(-c2ccc3cn[nH]c3c2)nc1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 84596746 YBXBVWCDUVCWNB-KLXPNCKNSA-N 404.474 2.272 0 1 HEAF Cc1cn(CCCCSCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O 84653392 YSCAITJHRYGAQR-UHFFFAOYSA-N 400.384 2.299 0 1 HEAF O=C(NC1CCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CCc1ccccc1 95794508 WLGCOPNSXCUJJX-JVODISISSA-N 421.541 2.113 0 1 HEAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1 95893879 BINNUIVSAGEQAF-NUJGCVRESA-N 405.376 2.350 0 1 HEAF COc1ccc(Nc2nc3c(NC4CCN(S(C)(=O)=O)CC4)cccn3n2)cc1 148210037 UDVKQXDUJNTWCR-UHFFFAOYSA-N 416.507 2.317 0 1 HEAF CO[C@@]12C[C@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](OC(C)=O)[C@@H](O)[C@@]1(O)C(C)(C)CCC[C@]31C 238774797 OOFQNMAUPKTGCD-YAJFFWHVSA-N 422.518 2.338 0 1 HEAF Cc1ccc(S(=O)(=O)N[N+](=O)c2c(N)nc(N)nc2OCC2CCCCC2)cc1 377848809 ZCYWBQGLQCSMFH-UHFFFAOYSA-N 421.503 2.212 0 1 HEAF NC(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 586943375 UAGJGSXOYITLSK-UHFFFAOYSA-N 413.286 2.490 0 1 HEAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(CN3CCOCC3)cc2[nH]1 586949649 XEXCBFPIWBKTMH-UHFFFAOYSA-N 400.504 2.357 0 1 HEAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(C=C(c3ccccc3)Nn3cnnc32)N1 963237216 WZKNFRYVYMONTP-XXBNENTESA-N 410.437 2.267 0 1 HEAF COc1cc2c(cc1OC)[C@@]1(Oc3c(ccc(OC)c3OC)[C@]1(C)O)N(C=O)CC2 1911580345 ISIFDIITECFTMI-VXKWHMMOSA-N 415.442 2.188 0 1 HEAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)c3c(-c4ccccc4)noc3C)[C@@H](O)[C@@H]2O)n1 2356290511 VMQCIFRFTSSWNM-PEYKTXOXSA-N 423.469 2.273 0 1 HEAF CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](OC(C)=O)C(C)=C2C=C[C@](C)(O)[C@H]21 2356524930 GWKUMJYXLPVAEX-FDFZNHBCSA-N 404.459 2.241 0 1 HEAF CCCCC[C@@H]1Cc2c(C)c(O)c(C)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c2CO1 2356711035 FNBIMGWITQBHGT-ODFJMZDVSA-N 410.507 2.237 0 1 HEAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=N)[nH]c1[C@H]2CC(=O)N1CCCCC1 2356831037 JLSSZOXRLIAFHQ-CXLGFMNNSA-N 407.580 2.374 0 1 HEAF CCOCCN1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@H](C)C2=O)C1 26377129 MIPGLAKJESYWKY-IRXDYDNUSA-N 402.491 2.491 0 1 HEAF COCCN1CC=C(c2c(CO)c(CO)cc3cc(OC)c(OC)cc23)CC1=O 26647275 IDYGYFZRZDPUOM-UHFFFAOYSA-N 401.459 2.104 0 1 HEAF O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)NCCCc2ccccc2)N1 28224314 GWIFIQIWAVTVNA-MRXNPFEDSA-N 407.879 2.132 0 1 HEAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)CCN(C)C)cc1 43526898 KCDDISLAUDDFRP-RZUBCFFCSA-N 415.582 2.215 0 1 HEAF biogenic O=C1OCc2cc(CCN3CCN(CCc4ccc5c(c4)COC5=O)CC3)ccc21 95562810 PYUXNNYRCHVGKZ-UHFFFAOYSA-N 406.482 2.430 0 1 HEAF CCCNC(=O)N1CC2(C1)CN(C(=O)CC)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95795904 NDRSSEVBQKIFDZ-KRWDZBQOSA-N 414.506 2.135 0 1 HEAF O=C(c1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1cccnc1 95869218 ZCHGCUOFXLVDPP-FGZHOGPDSA-N 400.482 2.332 0 1 HEAF CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 195337784 JTPQCIDNMXVPHL-IHSZDXJWSA-N 402.491 2.404 0 1 HEAF COC[C@@H]1CO[C@H]([C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)O1 253635535 MUUNWNYWGBPUSL-BNDYYXHWSA-N 418.490 2.167 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2cccc(C(C)(C)O)c2)C1 261115011 IQCLJRQNJINKEK-GASCZTMLSA-N 415.519 2.131 0 1 HEAF C[C@@]1(c2cn(CC(=O)O)nn2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962964260 ZRIUPTCFNDIOCY-KRWDZBQOSA-N 410.396 2.296 0 1 HEAF CC[C@@H]1CN2[C@H](C(=O)O)Cc3c([nH]c4ccc(O)cc34)[C@@H]2C[C@H]1[C@H](CO)C(=O)OC 2356731887 KDJXZMQKERUMAG-WLZHYPLJSA-N 416.474 2.054 0 1 HEAF CN(C)c1ccc(C(=O)N2CCN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3C2)cc1 3841763 MTNOIYDZSCXFIH-GOSISDBHSA-N 412.877 2.325 0 1 HEAF biogenic Cc1ccccc1CNC(=O)CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2 7007289 YICOGCNMMUEUSX-UHFFFAOYSA-N 412.511 2.311 0 1 HEAF COCC(=O)Nc1ncncc1-c1noc([C@@H]2CCCN2Cc2cccc(C#N)c2)n1 35425604 LNTXWUGCGDSBQC-KRWDZBQOSA-N 419.445 2.320 0 1 HEAF biogenic C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@@H]2[C@]1(C)CO 43553763 PMMBKQKANXZMJI-UMAOWIGISA-N 422.566 2.466 0 1 HEAF biogenic CC1=[n+]2c(sc3cc(OCCO)ccc32)=N/C(=C\c2oc3ccccc3[n+]2C)[CH-]1 53669170 LSNHTRJTAWKDNQ-UHFFFAOYSA-N 406.487 2.409 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)NC2CCCCCC2)[C@H]2CCCCN2)sc1CCO 84756737 AZNAKMJGBIBKII-SJLPKXTDSA-N 422.595 2.125 0 1 HEAF O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccccc1 95570038 QESFACMEGKPORJ-YFVAEKQCSA-N 407.474 2.069 0 1 HEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)OC)O[C@H]1CO2 95891526 KAKILINRJJYICQ-KYJSFNMBSA-N 404.463 2.369 0 1 HEAF CC[C@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)CCN1C 114180960 XLIBYDWGBNOQFO-AWEZNQCLSA-N 411.510 2.254 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNCCN2CCCCC2)cc1 199942666 YTTALBCUGKKTPU-UHFFFAOYSA-N 405.568 2.413 0 1 HEAF CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261179667 VSYGMBWVAURWIK-QAQDUYKDSA-N 409.552 2.035 0 1 HEAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1Cc1nc2cnccc2[nH]1 2356305948 VOHYUYLPTPWBHC-CABCVRRESA-N 414.487 2.302 0 1 HEAF COc1ccc2c(c1)[C@H](O)[C@H]([C@H]1COc3cc(CCCO)c(OC)cc3[C@@H]1O)CO2 2356510295 TVLMVBHDAGHWBO-WKZKVMAPSA-N 416.470 2.413 0 1 HEAF O=C1N[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2C(=O)N1Cc1ccccc1 4260748 AZJPYUVAFJOWHD-SJORKVTESA-N 419.890 2.224 0 1 HEAF biogenic CC(=O)Nc1cccc(Cl)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O 13738172 LJXFLMPSBNMHNJ-UHFFFAOYSA-N 408.819 2.257 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@H]1C[C@@]2(C)[C@@H]3[C@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O 14681001 SWVWDNGFQHDELB-BBIIYDPRSA-N 418.486 2.028 0 1 HEAF endogenous,in-man COC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2Cl)cc1 29466482 HHLNQNUFYDQZPY-HNNXBMFYSA-N 409.866 2.300 0 1 HEAF COc1cccc(CNc2nc(NC[C@H](O)CO)nc3cc(OC)c(OC)cc23)c1 82126515 IZLREXYXOIHMMK-AWEZNQCLSA-N 414.462 2.033 0 1 HEAF CCS(=O)(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1ccc(F)cc1 95796259 ZAJITYGKPNYIKO-VQTJNVASSA-N 404.507 2.190 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC[C@H]3CCCO3)c2c1=O 115624478 FTYDWTWTNUBGLL-GOSISDBHSA-N 421.501 2.423 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CC[C@H](O)C3)c2c1=O 143420376 SRYWLPWNSMQXJJ-AEFFLSMTSA-N 421.501 2.157 0 1 HEAF COc1cc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)ccc1F 205041679 RIRPMKDEFDWHCA-NSIKDUERSA-N 423.408 2.375 0 1 HEAF Cc1nnc2sc(C(=O)NCc3ccc(S(C)(=O)=O)c(F)c3)c(N)c2c1C 221811515 LGEGCVPUCXJWNX-UHFFFAOYSA-N 408.480 2.363 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)NC(=N)CO[C@@H]3F)c2)cn1 473151532 PXAKVDFZCBAGJB-RBUKOAKNSA-N 403.389 2.375 0 1 HEAF CC(C)(C)OC(=O)NC[C@H]1Cc2c3cccc2[C@@]2(C=C(C(=O)O)OC(=O)C2)N1C3 962621131 AMYSAFPEGYNGCP-ASSNKEHSSA-N 400.431 2.062 0 1 HEAF O=C(O)C[C@]1(O)C2=c3[nH]c4cc(Br)ccc4c3=CCN2c2ccccc21 2356820363 FKDYUWVQBVCYLS-HXUWFJFHSA-N 411.255 2.015 0 1 HEAF O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl 3816153 KTRDEDJKFRJUOH-UHFFFAOYSA-N 405.241 2.200 0 1 HEAF O=C1CC[C@H](C(=O)N(C[C@@H]2CCCO2)C2(C(=O)NC3CCCC3)CCCCC2)N1 4571530 NRFNYUFCMLYASI-ZWKOTPCHSA-N 405.539 2.034 0 1 HEAF COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN(C)CCN(C)C)C2)cc1 20462948 GMNTZAHZKIASDN-OALUTQOASA-N 405.539 2.132 0 1 HEAF biogenic CCC[C@H]1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(F)cc2)S(=O)(=O)N1C 40875611 JEBRDCBXSYNSIZ-LSDHHAIUSA-N 418.512 2.385 0 1 HEAF COc1cc(/C=C/C(=O)NCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 49072605 IEBPAGAXHQTWLW-NXZHAISVSA-N 412.442 2.074 0 1 HEAF CCOC(=O)C1=C(N)Oc2ccc(-c3ccccc3)cc2[C@H]1C(=O)N1CCOCC1 72113133 GKACQRZYAVCBOZ-LJQANCHMSA-N 408.454 2.422 0 1 HEAF COCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82204997 HKVMLQRAMIUAHJ-IBGZPJMESA-N 406.486 2.305 0 1 HEAF CN(C)CCNc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21 145001949 GVNVEWBDLHLLOP-UHFFFAOYSA-N 405.462 2.153 0 1 HEAF CO[C@H]1CC[C@@H](N2C(=O)CNc3ncc(-c4ccc(-c5nnc[nH]5)nc4C)nc32)CC1 148563353 DXYGEHPPAYSYLJ-HDJSIYSDSA-N 420.477 2.348 0 1 HEAF CC(C)(C)C#Cc1ccc(CCS(=O)(=O)Nc2ccccc2S(N)(=O)=O)cn1 149331726 NRYOGTRHDDJCKP-UHFFFAOYSA-N 421.544 2.111 0 1 HEAF C[C@H]1C[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O 195348814 SNNCRIDWWYUSON-MDIIKURZSA-N 411.498 2.278 0 1 HEAF Cc1ccc(COC2CN(Cc3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205458656 FFAUIZNHVTZFHW-UHFFFAOYSA-N 409.490 2.021 0 1 HEAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@@H](O)CF)n1 207185651 BJAQVLYYSHZTOW-KRWDZBQOSA-N 422.468 2.168 0 1 HEAF COCCCn1nc(F)c2ccc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 216067881 DULOZSBAWRRXCM-IFXJQAMLSA-N 404.486 2.252 0 1 HEAF CN1CCN(C[C@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 223993367 HDNYYRXFGONNHM-IBGZPJMESA-N 409.458 2.316 0 1 HEAF COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2 587454903 ZGFALGOKGVRFEK-SIKVLSIPSA-N 418.442 2.211 0 1 HEAF Cc1ccc(C(=O)NC(C)(C)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1N 1857541954 KAUZGXFKDVOQOR-UHFFFAOYSA-N 420.473 2.009 0 1 HEAF O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc12 1857589268 NRKZYYGNSXKOTD-UHFFFAOYSA-N 424.482 2.107 0 1 HEAF Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 61921247 CPRAMCRTWJIXRS-QTDDQOEGSA-N 417.509 2.432 0 3 HEAF Cc1cccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1 8598643 BSTCSPMVFPAZCT-GOSISDBHSA-N 417.487 2.382 0 1 HEAF C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCc1ccccn1 82083765 LYUJZXUCIOCXQV-ZDUSSCGKSA-N 409.398 2.370 0 1 HEAF O=C(Nc1ccccc1N1CCNCC1)c1csc(N2CCc3[nH]cnc3C2)n1 96269628 ODJGVAOHUSSOCK-UHFFFAOYSA-N 409.519 2.091 0 1 HEAF C[C@@]1(Cc2ccccc2)OC(=O)c2c1ccn(-c1ccc(S(N)(=O)=O)cc1)c2=O 96909318 LUMUKYLYKCOOME-NRFANRHFSA-N 410.451 2.113 0 1 HEAF CCCc1cccc([C@@H](O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F 103168501 LQNLLNBSZVYYHN-OAHLLOKOSA-N 417.434 2.492 0 1 HEAF O=S1(=O)N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1C1CC1 149369939 ZLUKZTFQKYHJMK-INIZCTEOSA-N 421.469 2.458 0 1 HEAF O=C1NC[C@@H](c2ccc(OCCN3CCOCC3)cc2)N1c1ccn2ccnc2c1 198381487 BIWHJVYQLPFHLT-FQEVSTJZSA-N 407.474 2.316 0 1 HEAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCN1S(C)(=O)=O 205474259 NGBMMPCXVBDZGU-CDXJDZJCSA-N 406.548 2.257 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@H](O)[C@H]2[C@@]2(C)C[C@@H](O)[C@@]12O 238735768 OEBGQVIRXPDBGY-SDEDHOBLSA-N 418.486 2.028 0 1 HEAF C/C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@H]2CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 238747654 FDRHJKGAKURBFU-GCXSMIKHSA-N 420.458 2.148 0 1 HEAF C/C=C(\C)C(=O)O[C@@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@@H]21 238778612 LCVDISRHEKGNOL-RYLDPVLYSA-N 406.475 2.465 0 1 HEAF C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2C(=O)[C@H](O)[C@@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 255265931 SOGONHOGEFLVPE-NNUSFVRUSA-N 416.514 2.392 0 1 HEAF CC[C@@H](C)NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(C#N)cc1 299883575 ROIQSEIOCXXIDC-RHSMWYFYSA-N 406.490 2.245 0 1 HEAF O=C1c2ccoc2CC[C@@H]1Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586906288 AUVATXNMHVUXLG-CYBMUJFWSA-N 415.471 2.165 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(C)=O)cc3[nH]2)[C@H](C)O)cc1 586935177 KBVFMADEHIZUMW-SGTLLEGYSA-N 403.460 2.175 0 1 HEAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(=O)(=O)NCC(=O)O)cc1)CC2=O 587488860 RVQQAXWOQAFRBL-GOSISDBHSA-N 419.455 2.414 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582969 SEBIJXLZNKSMCM-GCJKJVERSA-N 422.393 2.115 0 1 HEAF CN1CCN(c2ccc(-n3c(O)cc(CCC(=O)O)c3O)cc2Br)CC1 587935267 DDCFCHYEBGCBDN-UHFFFAOYSA-N 424.295 2.420 0 1 HEAF CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3ccn(Cc4ccccc4)n3)ccc21 1857648628 WKCHFLRJJQXOQN-UHFFFAOYSA-N 417.469 2.227 0 1 HEAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)OCC)cc3)nc2n(CCC)c1=O 28763700 MVDJCRHMFYMNMB-UHFFFAOYSA-N 414.462 2.315 0 1 HEAF Cc1cnc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(C)(=O)=O)cc2=O)cn1 64526755 CJFNPTAFIFPROD-INIZCTEOSA-N 404.492 2.110 0 1 HEAF O=C1N[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](COC(=O)C2CCCCC2)O1 72107317 NRSYXVOXOOZFAA-WOJBJXKFSA-N 401.507 2.409 0 1 HEAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1ccncc1)C[C@H](Cc1ccccc1)N2 82205241 JMJDILCKYZJDIP-IBGZPJMESA-N 403.486 2.312 0 1 HEAF CCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82210464 KPBHXVLYWJRMQA-GOSISDBHSA-N 419.485 2.401 0 1 HEAF COCc1cccc(NS(=O)(=O)c2ccc(OC)c(N3CCCNCC3)c2)c1 95575376 PIIQTCCHANWXRM-UHFFFAOYSA-N 405.520 2.442 0 1 HEAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(CO)o1 101161502 RSYRCNGIYXIWNH-ZDUSSCGKSA-N 413.430 2.082 0 1 HEAF Cc1cc(C)cc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 145917532 FLSGVUYWNLYLFL-PXNMLYILSA-N 418.461 2.108 0 1 HEAF CS(=O)(=O)c1ncccc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962626973 DPJZPNIFHJTVQP-FZMZJTMJSA-N 416.377 2.072 0 1 HEAF CN1CCN(c2ccc(Nc3nccc(-c4cc5c([nH]4)CCNC5=O)n3)cc2)CC1 1772606457 HOUKCOGYXHMATN-UHFFFAOYSA-N 403.490 2.253 0 1 HEAF Cc1cccc(-n2cc(-c3ccccc3NS(=O)(=O)c3cnc(O)nc3O)nn2)c1 1857562709 FIHGEHSPYLPUHO-UHFFFAOYSA-N 424.442 2.245 0 1 HEAF O=C(COc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(-c3ccccn3)on2)CC[C@@H]1O 2356288088 VPXCYARZFJPHSV-VCOUNFBDSA-N 423.469 2.383 0 1 HEAF OC[C@@H]1[C@H](O)C[C@H](NCc2cccnc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356288820 LJCNSMYJMFKABA-XMGTWHOFSA-N 408.477 2.368 0 1 HEAF CC[C@H](OC(C)=O)[C@@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3OC(C)=O)[C@H]2O1 2356465216 KHLTVNGWJNYUGB-YOKBYHGQSA-N 408.403 2.340 0 1 HEAF COc1cc2c(cc1OC)[C@@H](C(=O)NCCN(C)C)[C@@H](c1cccs1)N(C)C2=O 4760106 CTUVQGKZLKKYKX-RTBURBONSA-N 417.531 2.354 0 3 HEAF O=C1CC2(CCN(C[C@H]3COc4ccccc4O3)CC2)C(=O)N1N1CCCCCC1 1641780 BUVUMWRUGYSEDF-SFHVURJKSA-N 413.518 2.459 0 1 HEAF O=C1CC[C@@H](C(=O)N(C[C@H]2CCCO2)C2(C(=O)NC3CCCC3)CCCCC2)N1 4571527 NRFNYUFCMLYASI-MSOLQXFVSA-N 405.539 2.034 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3N(N)[C@H]3COC(=O)N32)OCO4)cc(OC)c1OC 25993901 GHVRSDZNSFEUKE-ZWKOTPCHSA-N 415.402 2.003 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)N2CCCNCC2)cs1 82076496 SBYCZHJANSCNLY-UHFFFAOYSA-N 402.520 2.103 0 1 HEAF Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@]5([C@@H](C2)N(CC2CC2)CC[C@]315)N(CC1CC1)C4 84588050 XOVSUFKCZGEYRL-FRJZNQBJSA-N 408.542 2.421 0 1 HEAF CCN1CCO[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 84708002 NMHTYHFKNNSTEZ-MRXNPFEDSA-N 415.321 2.390 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)Nc2ccccc2)O[C@@H]1CO 95904652 SIFFKIXAGPELPO-YESZJQIVSA-N 400.435 2.126 0 1 HEAF C[C@@H]1CN(Cc2cncc(F)c2)C[C@@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1 142556225 AUYUYYDAEJBNSE-DYVFJYSZSA-N 412.469 2.081 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1CCO[C@H]1Cn1ccc(-c2ccc(F)cn2)n1 210584295 RJEDZMXVJSJGGM-FQEVSTJZSA-N 419.420 2.164 0 1 HEAF CNc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226112050 KYINYWUCERRCAV-WHWRDJHUSA-N 406.368 2.104 0 1 HEAF Nc1nccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 586951168 JWKYPLHYHVLHFM-UHFFFAOYSA-N 408.281 2.410 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2ccc(OC)c(OC)c2)NCCc2nc3ccccn3c21 962986377 TUQMKKBSUOOUKW-QFIPXVFZSA-N 409.442 2.139 0 1 HEAF NC(=O)Cc1cccc(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)c1 1911584875 SKDZOMABTMURSP-SFHVURJKSA-N 412.490 2.088 0 1 HEAF CN1[C@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1 2356828058 IRVRTIXHEKKTLL-QFUCXCTJSA-N 418.607 2.350 0 1 HEAF O=C(CSc1nnc(COc2ccc(Br)cc2)o1)N1CCOCC1 899699 XQKVSRKWHFWCML-UHFFFAOYSA-N 414.281 2.362 0 3 HEAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1ccccc1 61907004 FWDZPYWEAQLFHE-LJQANCHMSA-N 406.891 2.379 0 3 HEAF CC(=O)Oc1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c1 3591483 WHVNHWUDLGRECL-UHFFFAOYSA-N 419.437 2.261 0 1 HEAF O=C(CCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCN(c2ccc(F)cc2)CC1 4192373 APGRBDOWDOVVDE-GQSCTRQFSA-N 411.477 2.062 0 1 HEAF Cc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 6522938 XCQZHNHBKUHUEJ-WLHIUKMVSA-N 406.331 2.341 0 1 HEAF in-vivo CC(=O)Nc1ccc(CN2C(=O)N[C@@H](Cc3ccc4[nH]cc(CCN)c4c3)C2=O)cc1 13603502 PTRSOGCEANJBRP-NRFANRHFSA-N 419.485 2.291 0 1 HEAF CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CN3CCCC3)nc12 40875758 SEYCIBHCEGUQNB-LSDHHAIUSA-N 400.527 2.083 0 1 HEAF O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cncs1 73196630 FEOPTUASXHQZTG-UHFFFAOYSA-N 421.481 2.293 0 1 HEAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95887670 ZCDZHCWZNJFIKB-JFTQMJAMSA-N 417.333 2.239 0 1 HEAF O=C1[C@@H]2[C@@H](C(=O)N1OCCN1CCN(c3ccccc3Cl)CC1)[C@H]1C=C[C@H]2C1 101050123 AJURAEJVSNFUBV-LNMJFAINSA-N 401.894 2.201 0 1 HEAF CS(=O)(=O)Oc1ccc2c(-n3cc(COc4ccccc4)nn3)cc(=O)oc2c1 103271640 SWWZPTPVDXCCPG-UHFFFAOYSA-N 413.411 2.291 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3c[nH]nc3-c3ccccc3Cl)N2C(=O)[C@@H]2CCCN12 963223322 PXBPJNRCSDATOG-TXPKVOOTSA-N 422.876 2.301 0 1 HEAF COc1ccc(N2C(=O)N(C)C(=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1N 1857646688 UNJRQXDMXNYPDC-QGZVFWFLSA-N 401.419 2.443 0 1 HEAF COc1cc(C[C@]2(O)C(=O)OC[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)ccc1O 2356410165 CMULELXVTIRWQI-OYHNWAKOSA-N 418.442 2.116 0 1 HEAF COc1cc(O)c([C@@H]2Oc3cc(OC)c(OC)c(OC)c3C(=O)[C@@H]2OC)cc1O 2356441806 FUVIJIQGEQKKHY-PXNSSMCTSA-N 406.387 2.464 0 1 HEAF COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 5026286 DCMNFTSQWWUTMR-UHFFFAOYSA-N 420.535 2.253 0 3 HEAF CCOC(=O)C[C@@H]1COCCN1C(=O)c1cc(COc2ccc(F)c(F)c2)on1 11815964 WFOGYBWWUXWEDG-GFCCVEGCSA-N 410.373 2.326 0 3 HEAF CCOc1ccc(CNc2c3n(c(=O)n(CCOC)c2=O)C[C@H](C(C)C)N3)cc1 82206376 ONYBZQLKNQXXOT-QGZVFWFLSA-N 402.495 2.117 0 1 HEAF CCOc1ccc(S(=O)(=O)Nc2cccc(COC)c2)cc1N1CCNCC1 95577274 VBFRXQBMSSEOJD-UHFFFAOYSA-N 405.520 2.442 0 1 HEAF COc1cc(N2CCN(C(=O)Cn3nc(CN)c(Cl)c3C)CC2)ccc1Cl 95584811 NFDPIZLOMFJWTL-UHFFFAOYSA-N 412.321 2.314 0 1 HEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@H]1C 95835011 XZXNUYDCQDAXAA-GJYPPUQNSA-N 420.554 2.023 0 1 HEAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 253665619 FCUKEHVAKLVDOY-AIQNWGLSSA-N 423.557 2.435 0 1 HEAF CCOC(=O)CCOCCCOCCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587567317 GHXOPLUDRLUIOT-UHFFFAOYSA-N 418.538 2.234 0 1 HEAF C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc12)C(N)=O 653796678 TYBAQZXQEBKFBX-VIFPVBQESA-N 419.363 2.438 0 1 HEAF CC1=C([C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)CN2NC=NC2=N1 962666130 MGEPIGILNVTZNE-FGZHOGPDSA-N 404.474 2.041 0 1 HEAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 2356306763 JJRFCOYHOMWJIU-BAMDZGJYSA-N 414.594 2.304 0 1 HEAF COc1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1 919779 BVAIQPDQTDSFET-UHFFFAOYSA-N 409.475 2.348 0 3 HEAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(C(N)=O)CC3)c3ccccc3C(=O)N2C)cc1 3657857 DAGPQXLWORTYAN-LEWJYISDSA-N 421.497 2.330 0 1 HEAF CN(C)[C@@](C)(c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1)C(F)(F)F 28642769 DXIPJWYCTPOXDK-INIZCTEOSA-N 402.348 2.296 0 1 HEAF CCCCOc1c(OC)ccc2cc(C(=O)NCc3cn(CCF)nn3)c(=O)[nH]c12 72141394 MEWJSKBKQBTZIF-UHFFFAOYSA-N 417.441 2.207 0 1 HEAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)CC)cc3C(=O)N2C)O1 95888535 JWBCIEOVXCHXNN-SZVBFZGTSA-N 417.506 2.332 0 1 HEAF CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4nnco4)c3)cc2F)CS1(=O)=O 219654413 NOJNOEDQKNRCDF-KRWDZBQOSA-N 421.479 2.409 0 1 HEAF C/C=C1/CN2[C@H]3C[C@H]1[C@]1(C(=O)OC)[C@H]2C[C@@]2(c4ccccc4N(C)[C@@H]32)[C@H]1OC(C)=O 257551330 UBTOXVLVFCOIGT-BIIYRIFUSA-N 408.498 2.270 0 1 HEAF Cc1cn([C@@H]2CC(=O)[C@@H](CO[P@]3(=O)OCc4cccc(C)c4O3)O2)c(=O)nc1O 261149362 ONALVGWIDXJMBJ-WBHWENKQSA-N 422.330 2.156 0 1 HEAF CN(CCO)C[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 653780346 CWLFEHLOVROMBI-KRWDZBQOSA-N 411.437 2.323 0 1 HEAF COc1cc(C[C@@H](CO)Oc2c(OC)cc(C=CCO)cc2OC)cc(OC)c1O 2356593357 ILBOOBUUTVTCHM-INIZCTEOSA-N 420.458 2.415 0 1 HEAF CCCCCC[C@H](O)CCCCCCC=CC[C@H](O)[C@H](O)[C@@](N)(CO)C(=O)O 2356593751 VYUHMYFZWTWSOT-IWFBPKFRSA-N 403.560 2.101 0 1 HEAF O=C(Nc1nccs1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(C2(O)CCCCC2)nn1 2356739563 JUCXYDQCHCXUKP-HRCADAONSA-N 416.551 2.235 0 1 HEAF C=CC1=C[C@@H]2[C@H]3O[C@@]4(CC[C@@H](O4)[C@H](C)C[C@H](O)C3=O)C[C@@H](O)C3=NCC[C@@]32CC1 2356792625 JYQBXOZZPLFICX-OCUGHNQUSA-N 401.503 2.335 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CC1CCCC1 61904828 RLTBSYDPGAVETK-SFHVURJKSA-N 400.447 2.341 0 3 HEAF C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CNC[C@@H]2CCCO2)cc1 4400455 YZUYHOIKXKAAFN-BQFCYCMXSA-N 409.552 2.345 0 1 HEAF O=c1cc(N2CCO[C@@H](CO)C2)nc2n(Cc3cccc(Cl)c3Cl)ccn12 73296594 PCCNUJFGAYAVOF-CYBMUJFWSA-N 409.273 2.049 0 1 HEAF CC(C)(C)C(=O)OCCn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1 87613104 ZTAKEPWAXAOTEQ-JYJNAYRXSA-N 409.556 2.136 0 1 HEAF CC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N(C)C[C@H]1C 95661461 QZXPXCNCOGHQSX-AUUYWEPGSA-N 404.511 2.093 0 1 HEAF O=C(C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(F)cc1 95903402 IHBMFOVJFIORJJ-AQNXPRMDSA-N 421.513 2.372 0 1 HEAF CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)O[C@@H](C)C(=O)N4)CC2)cc1 96274146 BHXUHCPXDIOJPP-HNNXBMFYSA-N 424.501 2.096 0 1 HEAF COCC1CCN(c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1 140157744 AAZNIMCVIKCNFF-UHFFFAOYSA-N 406.490 2.455 0 1 HEAF CN(C[C@H](O)CN1CCc2ccccc2C1)c1cccc(C(=O)NC2CCOCC2)c1 219775827 BHXFZRRFDPENHG-DEOSSOPVSA-N 423.557 2.451 0 1 HEAF Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 586887191 IEZIDXWKVNRCBK-HTAPYJJXSA-N 422.529 2.459 0 1 HEAF COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(-c4ccccc4C(C)C)c(C)cn23)n(C)c1=O 621431314 AIWDJFHVPSKIDP-CQSZACIVSA-N 423.473 2.304 0 1 HEAF CCCNS(=O)(=O)c1ccc([C@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963529146 VKZUFXYYAPROLW-RXVVDRJESA-N 418.515 2.251 0 1 HEAF O=C1C(=O)N(Cc2cn(CC(=O)N3CCCCC3)nn2)c2c(Cl)ccc(Cl)c21 1772593316 CDZLWQLEXOQTQG-UHFFFAOYSA-N 422.272 2.327 0 1 HEAF CCOC(=O)c1ccc(OS(=O)(=O)NC(=O)Nc2nc(C)cc(Cl)n2)cc1 1857545213 RVNPPWLYTIAZLH-UHFFFAOYSA-N 414.827 2.060 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H]2CC=CC(=O)O2)cc1 2356621983 XGNLXIVLBLLTIG-QKWCYAJMSA-N 400.427 2.078 0 1 HEAF COc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1S(=O)(=O)N1CCOCC1 5578811 WCYWEQDPJHWOPT-ARFHVFGLSA-N 408.520 2.481 0 1 HEAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCO)CC(=O)N21 15956584 ZTMRUEOYZLKURH-AUSIDOKSSA-N 419.481 2.244 0 1 HEAF biogenic COC(=O)[C@@H]1[C@@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)CC[C@@]2(C)C[C@]1(O)CC[C@H]2O 34642353 AZMYPPRBOSDBMG-RFZFUTDVSA-N 424.534 2.284 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN[C@H](C)CO2 95692673 FSHWRMSUZBSSQF-CLCXKQKWSA-N 406.527 2.312 0 1 HEAF O=C(O[C@H]1C=C[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)C1)c1ccccc1 103300243 WXHNPZVPEWBINF-MOPGFXCFSA-N 402.406 2.425 0 1 HEAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccccc2Br)nc1O 299816887 XSHANVZGLGLCQL-UHFFFAOYSA-N 415.291 2.329 0 1 HEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(F)cnc3[nH]2)cc1 586940523 VWRIKJXNVXFRSU-INIZCTEOSA-N 417.466 2.047 0 1 HEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@H]1c1cccc(F)c1 1772611647 LTPWROVRPAGESR-IBGZPJMESA-N 417.506 2.435 0 1 HEAF CN1CCN(c2ccnc(Nc3ccc4c(N=c5cncc[nH]5)ccnc4c3)n2)CC1 1857558672 WSCYUHHQTXEAFR-UHFFFAOYSA-N 413.489 2.476 0 1 HEAF COc1cc(C(=O)N(C)C)ccc1N=c1nc(OC2CCOCC2)c2cc[nH]c2[nH]1 1857571554 HTFKKZKXMOPNNP-UHFFFAOYSA-N 411.462 2.392 0 1 HEAF COc1c([C@@H]2OC[C@]3(O)[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc2c1OCO2 2356404293 JGRNHVPRYPQZEC-GJBMWOIVSA-N 400.383 2.343 0 1 HEAF COCC(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccccc4)cc3C(=O)N2C1 2356808827 AKLXYAXCDICQQK-FXAWDEMLSA-N 405.454 2.155 0 1 HEAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCN(C)C)[C@@H]1c1cccs1 6875619 GWZUOHRVAPJCHX-OALUTQOASA-N 401.532 2.353 0 1 HEAF COC(=O)CCC(=O)OCn1c([S@@](=O)Cc2ccccn2)nc2ccccc21 26001993 IFGJOYIYMFLHDY-MUUNZHRXSA-N 401.444 2.193 0 1 HEAF C#CCNC(=O)C[C@@H]1c2nc(NCC=C)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553680 YODPVLUQZRSXRG-XJPOOGSMSA-N 417.575 2.296 0 1 HEAF biogenic CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(NC)nn3c2)c1F 84652942 MDNOEIBIPFEJKS-UHFFFAOYSA-N 424.433 2.453 0 1 HEAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C 95710907 GIMOKIYQERRXCK-JXXFODFXSA-N 419.547 2.079 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CN(C(=O)Nc2c(C)noc2C)C1 95871910 PLFRZENGNGNJQP-INIZCTEOSA-N 411.462 2.203 0 1 HEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95903071 WARQVQDGSWZACN-IRLNJFMJSA-N 414.502 2.336 0 1 HEAF C[C@@H]1Cc2cc(F)ccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O 103240863 HDZUKCNSPUYSLP-LLVKDONJSA-N 405.451 2.337 0 1 HEAF CN1c2c(C(=O)N3CCOCC3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O 112941083 VCXPBFOQGPAIPZ-UHFFFAOYSA-N 424.482 2.150 0 1 HEAF Cc1cnc(C)c(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]3C2)n1 116821590 FXOPOHQZYZVMKV-HOTGVXAUSA-N 407.453 2.022 0 1 HEAF Cc1cnc(C)c(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 116823921 RLRYIHBFLLLKGD-HZPDHXFCSA-N 407.453 2.022 0 1 HEAF CC(C)(O)Cn1cc2c(n1)CN([C@H]1CCO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2 144196187 BJOUYUPISJUJNM-ZAAXVRCTSA-N 406.477 2.495 0 1 HEAF CC[C@]12CCCN3CC[C@]4(C(=Nc5cc(OC)c(O)cc54)[C@@](O)(C(=O)OC)C1)[C@@H]32 238743224 ZDQBRHSZJRTENQ-JKLQHZFJSA-N 400.475 2.297 0 1 HEAF COc1ncc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](O)CC2)c(=O)n4C)cn1 261140456 MZGDSPJPVFTZAB-HDJSIYSDSA-N 406.446 2.225 0 1 HEAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299885693 VVMVJZXHNDABQD-SUTKMTKZSA-N 419.566 2.256 0 1 HEAF CC(C)C[C@@H]1C(=O)N([C@@H](C(=O)C(N)=O)c2ccccc2)C(=O)[C@H]1c1ccc(O)cc1 473199140 XXHSLOIBEYIHPM-GBESFXJTSA-N 408.454 2.303 0 1 HEAF Cn1nccc1CS(=O)(=O)Cc1nc2cccc(I)c2[nH]1 586922673 BIBJGJYCMOLZCK-UHFFFAOYSA-N 416.244 2.016 0 1 HEAF CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CCC(=O)[C@](C)(CO)[C@@H]3CC[C@]2(C)[C@@]2(C)[C@H]1[C@@H](O)C[C@H]2O 2356416282 OERMPMWDLHDGOO-GRNHRUDBSA-N 422.562 2.470 0 1 HEAF CC(C)(C)CC(=O)N1CCN2[C@H](C1)CN(S(=O)(=O)c1ccccc1)CC2(C)C 2356705325 FTBQLRNMTYNYLS-QGZVFWFLSA-N 407.580 2.419 0 1 HEAF Cc1onc(-c2ccccc2)c1C(=O)N1CC[C@](C)(C(=O)NS(=O)(=O)C2CC2)C1 61926285 SNNASCGRHBDWIB-FQEVSTJZSA-N 417.487 2.111 0 3 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 26004118 JTPQCIDNMXVPHL-FJPDLGJYSA-N 402.491 2.404 0 1 HEAF O=C1O[C@@H](COc2ccon2)CN1c1ccc(C2=CCN(CCO)CC2)c(F)c1 27417752 QSWRXDIKIPSEBR-MRXNPFEDSA-N 403.410 2.299 0 1 HEAF O=C(Cc1nnc(-c2ccccc2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 45375311 HLEYPQKKVRQMGS-UHFFFAOYSA-N 404.430 2.181 0 1 HEAF O=S(=O)(CC1=NCCS1)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1 53276487 NGHZORLFEAELND-UHFFFAOYSA-N 404.922 2.420 0 1 HEAF O=C(N[C@@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO)c1cccnc1 95904139 TZMHVFDOGYXSSH-QKNQBKEWSA-N 413.522 2.449 0 1 HEAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC(O)C3)c2O)c(=O)c1=O)c1ccccc1 101278164 SWMVTCABDHCRCW-MRXNPFEDSA-N 421.453 2.112 0 1 HEAF CCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1 205976215 ULYRSPFAVXMBQH-UHFFFAOYSA-N 411.443 2.202 0 1 HEAF O=C(c1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1)N1CCN(CCO)CC1 587031331 DSGNPJQHPFZJRS-UHFFFAOYSA-N 412.515 2.114 0 1 HEAF CCn1cc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)c(-c2ccccc2)nc1=O 1772587410 PKXIYULENGQCLR-UHFFFAOYSA-N 421.482 2.156 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(C(=O)SC)c(C(C)C)c1C 2356494408 CMVHZNYTKJFYLM-JOYPFZBYSA-N 414.520 2.145 0 1 HEAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@H](NC(=O)Cc4cccs4)CO[C@H]23)n1 2356860000 UALAMOUHCNPSAA-DTTOXWODSA-N 402.520 2.141 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)NC[C@H]1C 95660983 BCEADABJMKBPCA-VCBZYWHSSA-N 406.527 2.310 0 3 HEAF O=C(CSc1nc2n(-c3cccc(Cl)c3)[nH]cc-2c(=O)n1)NC[C@@H]1CCCO1 103779984 MPPXZWMQIKKJLE-ZDUSSCGKSA-N 419.894 2.101 0 3 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3876099 ZOCUOMKMBMEYQV-WUYUHMRZSA-N 420.477 2.221 0 1 HEAF CCOC(=O)c1[nH]c2ccc(CN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C 13605927 DKYXYRIOFQJDKO-UHFFFAOYSA-N 400.479 2.279 0 1 HEAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C/C=C/c1ccccc1 28825043 HLENXMZVAHVDRD-CBHXRGPZSA-N 420.517 2.498 0 1 HEAF O=C1[C@H]2[C@H]3CC[C@H]([C@H]4CC[C@H]34)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 36187765 PJULOFHLHHETAD-OLGWUGKESA-N 423.561 2.046 0 1 HEAF O=C(NCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 45370614 HTTAUNRQQRVPQI-BRWVUGGUSA-N 408.907 2.103 0 1 HEAF COc1cc(CNc2nc(N3CCC(C(N)=O)CC3)ncc2C)cc(OC)c1OC 82212949 CDLSKUJXJSZIAJ-UHFFFAOYSA-N 415.494 2.125 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2)cc1 95785538 HULQPIZXRJIWHL-GOSISDBHSA-N 420.531 2.009 0 1 HEAF O=C([C@H]1N[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO)N1CCCCC1 95881482 XTBUFSZDYWNFLD-RDVACDIASA-N 419.525 2.282 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO 95903288 XHDRGBQMMXWPPT-GVDBMIGSSA-N 408.499 2.018 0 1 HEAF COc1ccccc1S(=O)(=O)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@H]2C1 116826112 BTYVFCBKTJNJKN-HOTGVXAUSA-N 410.499 2.395 0 1 HEAF COC(=O)c1ccc(-n2c(O)cc(N3CCN(C(=O)c4ccco4)CC3)c2O)cc1 169690501 BYJRRGNMJCRUCY-UHFFFAOYSA-N 411.414 2.231 0 1 HEAF Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1 473154910 MOEMZQSKNWPMLD-LLVKDONJSA-N 404.425 2.207 0 1 HEAF CN1C(=O)C[C@H]2CN[C@@H]([C@H]3OC(C)(C)O[C@@H]3[C@H]3COC(C)(C)O3)c3cccc1c32 963031389 UBKBBRUANKIEAI-ZVNATHNOSA-N 402.491 2.453 0 1 HEAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(N=c5cc[nH]cc5)ncnc43)C2)n1 1772577079 PCRKSQVHBFDJDT-IYBDPMFKSA-N 400.446 2.224 0 1 HEAF COc1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)c2c(OC)nn(C)c2n1 1772619622 UGRXNPMUPZHCPF-UHFFFAOYSA-N 418.262 2.488 0 1 HEAF CC1(C)Cc2cc(NC(=O)c3cnn4c(O)ccnc34)c(N3CCOCC3)cc2O1 1857562642 OJCRUMWRMOCSGX-UHFFFAOYSA-N 409.446 2.237 0 1 HEAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)N(C)C)cc2c1C(N)=O 1857771460 VCHQRSNNPYKZBM-UHFFFAOYSA-N 413.525 2.093 0 1 HEAF CCCC[C@@H](N)CCCCCC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356292396 GKQKFAFNJOTRNF-MSOLQXFVSA-N 405.567 2.355 0 1 HEAF CN1CCN(C(=O)[C@@H]2CCC[C@H](NCc3cccc(Cl)c3)CN(C)C(=O)C2)CC1 2356301607 BWVZQLAPJLJYQZ-QUCCMNQESA-N 420.985 2.221 0 1 HEAF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](C[C@H](O)C4=C2[C@@H]1CC4)[C@@]31CC[C@@](O)(C(C)C)OC1 2356472128 LXEHHFJDGSCIRP-CVZWMVABSA-N 419.562 2.340 0 1 HEAF CN1CCN(CCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)CC1 20507936 FCECPVLXVLVUQP-VQTJNVASSA-N 412.559 2.022 0 1 HEAF CN(C(=O)CCC[S@@](=O)c1ccc2c(c1)CN1CC(=O)NC1=N2)C1CCCCC1 26936623 PYCOXABJNJCAQX-LJAQVGFWSA-N 416.547 2.298 0 1 HEAF CN(C)CCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)[nH]c(=O)n1 95553174 GBKPLBZWTHNFQR-UHFFFAOYSA-N 407.518 2.328 0 1 HEAF COc1cc(OC2CCN(C3CCC3)CC2)ccc1NC(=O)CN1CCOCC1 149346096 VMTIWEUCRSEFQS-UHFFFAOYSA-N 403.523 2.362 0 1 HEAF COc1ccc2c(c1)CCN1C(=O)[C@H]3CCC[C@H]([C@H]21)N3S(=O)(=O)N1CCCCC1 195350264 PLIXCWFJAQYYCJ-AQNXPRMDSA-N 419.547 2.088 0 1 HEAF CC1=C(c2ccc3nc(CS(=O)(=O)NC4CCC(C)CC4)[nH]c3c2)NNC(=O)C1 586953021 PSCTVJCSZMTJDL-UHFFFAOYSA-N 417.535 2.317 0 1 HEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Br)ncc4[nH]3)c2N)C1 586955345 PIZUNIKIAZMHGP-UHFFFAOYSA-N 422.308 2.287 0 1 HEAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc3c(cc2[nH]1)OCC(=O)N3 586965805 YNRRNBHOVNEBQI-UHFFFAOYSA-N 424.490 2.351 0 1 HEAF O=C(O)c1nn(Cc2nc3ccc(Cl)nc3[nH]2)cc1I 587184279 ALTVFXHPGFDDMJ-UHFFFAOYSA-N 403.567 2.159 0 1 HEAF Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3=O)cc2)cn1 1772620811 ZTHWRLGWIZFGNY-QPJJXVBHSA-N 417.469 2.493 0 1 HEAF COC(=O)CCC=C=CC[C@H]1[C@H](C=C[C@@H](O)COc2ccccc2)[C@@H](O)C[C@H]1O 2356330866 BYNHBQROLKAEDQ-RQJXHBTNSA-N 402.487 2.395 0 1 HEAF CO[C@H](CC[C@H](C)[C@H](OC(=O)C[C@H](O)[C@@H](C)O)[C@H](C)C(=O)O)c1cccc(O)c1 2356665073 SDQFZZGLPYJDFO-OFNIYXIQSA-N 412.479 2.260 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cc(C)n(C(C)(C)C)n2)C1 61905548 QGYRGKJVMHGTRX-LJQANCHMSA-N 412.556 2.045 0 3 HEAF Cc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1Br 58574693 YGGFKWOPUZGHPY-UHFFFAOYSA-N 409.259 2.260 0 1 HEAF COc1c(N2CCN(CC#N)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 72114402 GBQYSPQJAZPOKG-GFCCVEGCSA-N 414.437 2.216 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C)[C@@H](C(=O)N2CCc3ccccc3C2)[C@@H]1CO 95869174 XROSIGSCKDHWJF-MHMNPDSJSA-N 419.525 2.060 0 1 HEAF C/C=C1/CN2CC[C@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@H]1[C@]4(C(=O)OC)[C@@H](OC(C)=O)O2 195466586 FCGKYGRIKFLOBO-SXDYKDFGSA-N 424.497 2.203 0 1 HEAF O=C([C@H]1CCCO1)N1CCN(C[C@H](NCc2ccccn2)c2ccc(F)cc2)CC1 198326603 NMRQLJITCWYPSY-FCHUYYIVSA-N 412.509 2.375 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncon2)c1 205636880 CSOMRAVZERRDSF-GOSISDBHSA-N 416.441 2.401 0 1 HEAF C[C@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C1=O 473088464 OCAAEHXEJXAOSS-XMMPIXPASA-N 405.498 2.048 0 1 HEAF CCOC(=O)CNc1ccc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)cc1 587226124 VNGIMCWFOBASCG-UHFFFAOYSA-N 402.476 2.455 0 1 HEAF CN1C(=O)C[C@@H]2CN[C@@]3(C[C@H](O)CCN(C(=O)OC(C)(C)C)C3)c3cccc1c32 963038722 YATLWAVXECDMRR-DOQJBMMISA-N 401.507 2.327 0 1 HEAF COc1ccccc1[C@H]1CN2C(=O)CN(CCO)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2136853 PLHDQKGLESUQOB-MZNJEOGPSA-N 419.481 2.200 0 1 HEAF biogenic CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](CC(=O)O)N2 13763791 PVNQAXDNDZYXIW-GOSISDBHSA-N 421.457 2.062 0 1 HEAF CC(C)[C@H](NC(=O)OCc1ccccc1Cl)C(=O)N[C@H](CC(=O)O)C(=O)CF 28386480 UDJGEZJRKWTPOZ-CJNGLKHVSA-N 416.833 2.089 0 1 HEAF CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(C3(O)CCCC3)nn2)[C@H]1NC(C)=O 64527740 VTDCKCKCZWKRBP-YQVWRLOYSA-N 420.510 2.074 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@H]3CCOC3)c2c1=O 115622088 NYWRXQHDZSRUJK-INIZCTEOSA-N 407.474 2.033 0 1 HEAF COc1ccccc1S(=O)(=O)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116826108 BTYVFCBKTJNJKN-IYBDPMFKSA-N 410.499 2.395 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4ncnn4C)C[C@H]3C2)n1 116826520 VYLYNEISXXDIDL-IRXDYDNUSA-N 403.490 2.097 0 1 HEAF COc1cc(C(=O)n2nc(Nc3ccc4c(c3)OCO4)nc2N)cc(OC)c1OC 299829261 RCXWHRNIOCTDSX-UHFFFAOYSA-N 413.390 2.047 0 1 HEAF COc1cccc2cc3c(nc12)[C@@](CCN1CCOCC1)(c1cn(C)nc1C)NCC3 963048984 AANHGNMGEIJCQJ-XMMPIXPASA-N 421.545 2.397 0 1 HEAF CC(C)(C)OC(=O)N[C@H](CCO)[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963220782 FLXHSKCHXFZMRX-KZNAEPCWSA-N 401.463 2.151 0 1 HEAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCN(C)CC3)c2cn1)c1ccccc1 1772645162 WPQUOGZJYKRLKC-GOSISDBHSA-N 409.494 2.219 0 1 HEAF COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl 1857608131 ANJICGHHGKSFAC-UHFFFAOYSA-N 417.897 2.181 0 1 HEAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)N(C)C 1857759195 YEARTOZHOFJZTI-UHFFFAOYSA-N 405.524 2.044 0 1 HEAF Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCN3CCCC3)c(C)o2)cc1 5058396 FLFOENXMHHXFFJ-UHFFFAOYSA-N 405.520 2.085 0 3 HEAF CC[C@](O)(C(=O)O)c1cc2n(c(=O)c1COC(C)=O)Cc1cc3ccccc3nc1-2 13382860 ZXQLECPLGKEUQV-JOCHJYFZSA-N 408.410 2.171 0 1 HEAF biogenic O=C1CSc2c(cccc2OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)N1 27524168 PGAIECSQNAEQMI-KRWDZBQOSA-N 417.506 2.432 0 1 HEAF CN1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)CC1 34145540 KWUPXYZJBHAKPP-UHFFFAOYSA-N 418.544 2.283 0 1 HEAF CC(C)(NC(=O)CCCn1ccc(=O)[nH]c1=O)C(O)(c1ccccc1)c1ccccc1 84759330 UCERYSPYTNHWCC-UHFFFAOYSA-N 421.497 2.148 0 1 HEAF O=C(C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1 95676635 TXCGFGBWYOSXMX-HKBOAZHASA-N 414.477 2.213 0 1 HEAF CCCc1cn(CC[C@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1 95676730 JUDGCNLDIJTAJU-AYOQOUSVSA-N 405.474 2.490 0 1 HEAF CCN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)C1 101371890 PTIBWBHLJWLPIM-VIFPVBQESA-N 403.435 2.432 0 1 HEAF O=C(CO)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 103270348 XTSBQYHAOIZDKU-SFTDATJTSA-N 424.497 2.467 0 1 HEAF COc1ccnc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)n1 116827910 VANHUDWGAHAKBW-GJZGRUSLSA-N 420.448 2.290 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nccn2S(=O)(=O)N(C)C)N1 587840671 MITPPVPOLRNFSN-OTYXRUKQSA-N 417.304 2.063 0 1 HEAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(F)c1OC 1772624050 NUFNBFPKKYQQHL-AUUYWEPGSA-N 410.486 2.290 0 1 HEAF CC(C)=CCC[C@@H](C)CC=CC(=O)OC[C@H]1O[C@H](OC(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356520412 MHJOAVXYKHQVFT-SWYLZYKNSA-N 400.512 2.091 0 1 HEAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(-c4ccccc4)cn3)[C@H]2O)c1 2356704073 GWQGCWRNPRSUOD-VROINQGHSA-N 407.470 2.374 0 1 HEAF CC(=O)Nc1cc(C(=O)N2CCOCC2)ccc1S(=O)(=O)c1ccc(C)cc1 3007909 JTGLDCTVMCGULD-UHFFFAOYSA-N 402.472 2.259 0 3 HEAF CC1=C[C@H](C[C@](C)(O)[C@@H](O)COc2c3occc3cc3ccc(=O)oc23)OC1=O 14516865 AJEDMWQPEGCRLJ-WIEQDCTASA-N 400.383 2.292 0 1 HEAF biogenic C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O 29571575 ZQEUYWFUMYARGJ-UIAACRFSSA-N 410.470 2.261 0 1 HEAF COC(=O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 118395232 FNVBJPOUCSMKSD-OAHLLOKOSA-N 401.373 2.461 0 1 HEAF CC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@@H]21 169303205 XNBIJYRQZOUYPD-YHELAOLJSA-N 421.545 2.132 0 1 HEAF CCCCNC(=O)NCC(=O)NC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169330301 MJLVWHQLOVTJQU-OLMDXKKMSA-N 409.527 2.197 0 1 HEAF O=C(N[C@@H]1CCC[C@@H]1O)c1cnn2ccc(N3CCC[C@H]3c3cncc(F)c3)nc12 203700871 RKRWQXHCILAOQU-SQNIBIBYSA-N 410.453 2.248 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@H](C)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238733916 NPUVRWFJDAPMIA-NDWIERDOSA-N 420.458 2.462 0 1 HEAF CCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@H]2C1 473155204 QEWMOLWEIFQBSO-KKUMJFAQSA-N 424.295 2.300 0 1 HEAF COC(=O)[C@]1(O)Cc2cc(Cl)ccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587421948 OKCYBVRKUOZPML-IPHXSNPTSA-N 400.814 2.452 0 1 HEAF O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O 587944681 HXFZEYQZIUWLLK-NEPJUHHUSA-N 400.290 2.164 0 1 HEAF CC1(O)CC(CC(=O)N2CCC3(CC2)C[C@@H]3CNC(=O)N2Cc3ccncc3C2)C1 1772580756 BJRFAMRCABNEMA-COFLGROHSA-N 412.534 2.287 0 1 HEAF Cc1c(C(=O)NCc2ncccc2F)ncn1CCNCCc1nc2ccccc2[nH]1 1857556672 BZEXUPCNANUOSL-UHFFFAOYSA-N 421.480 2.364 0 1 HEAF Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@](C)(O)CC1)c(=O)n2C 1857608765 FAPBUMXELNHUHE-UWELNFAVSA-N 408.466 2.091 0 1 HEAF COc1ccc2nc(C[C@@H]3CN(C(=O)C4CCOCC4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356305804 ILNNBLNAKWMRRQ-HZPDHXFCSA-N 415.490 2.480 0 1 HEAF CNC(=N)N1C=C[C@@H]2CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]25C1 2356356295 ZHWWPXGZCCUWQG-BHAMROOESA-N 415.534 2.191 0 1 HEAF O=C(N[C@H]1CCCc2ccccc21)C1CCN(c2c(N3CCCC3)c(=O)c2=O)CC1 4729061 CTVRJEYKKZZEKS-IBGZPJMESA-N 407.514 2.293 0 3 HEAF aggregator C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)Cc1cc(F)ccc1F 61929333 VFDADCQZWVLBDC-HXUWFJFHSA-N 422.453 2.145 0 3 HEAF COc1cc(/C=C/C(=O)OC[C@H](CO)OC(=O)/C=C/c2ccc(O)cc2)ccc1O 13452028 HQOQGXKMDHLZRB-AKOOGVAKSA-N 414.410 2.280 0 1 HEAF COCCNC(=O)c1c(NC(=O)[C@@H]2CCCN2C(=O)C2CC2)sc2c1CCCC2 95558596 MAQNHGITWZWAKE-HNNXBMFYSA-N 419.547 2.343 0 1 HEAF COCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(C(=O)N(C)C)c3)ccc1N[C@H]2CO 95878810 GITVRLFUNGOERH-HARLFGEKSA-N 423.513 2.378 0 1 HEAF CCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C 95879626 ZZCPWTRVVMAPHT-GWXVYRPJSA-N 407.514 2.090 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccnc4Br)C[C@H]3C2)n1 167019424 BMAOXYHBUDXNQG-KBPBESRZSA-N 402.296 2.459 0 1 HEAF CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1 168729330 RGYINCLTDOJACX-AWEZNQCLSA-N 415.523 2.277 0 1 HEAF O=C(O)c1cccc(-n2cc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c34)nn2)c1 204312728 SNIRTWXLBYWQPV-UHFFFAOYSA-N 417.425 2.311 0 1 HEAF CCOC(=O)c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)CC2)nc1 223532370 FQBIUOPNFOMLPU-UHFFFAOYSA-N 404.511 2.390 0 1 HEAF O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(I)cc1 587369614 LXRXTZFPYNUBCM-UHFFFAOYSA-N 423.166 2.335 0 1 HEAF CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)s1 2469154 HNTXWWWFOGSCIS-UHFFFAOYSA-N 417.350 2.490 0 3 HEAF CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@H](C)S3)CC1 15943345 ZPMILRDWXUTNFZ-LBPRGKRZSA-N 424.544 2.034 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)CCC1CCCC1 61898268 ANJUQYKNRIWQOF-NRFANRHFSA-N 420.531 2.388 0 3 HEAF COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)[C@@H]1CCC(=O)N1)C2 11872223 ARJSVUYRWWQXIL-BEFAXECRSA-N 408.454 2.147 0 1 HEAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@H]1CN1CC[C@@H](O)C1 26269675 MWBCFEIPAGCOES-RHSMWYFYSA-N 409.317 2.383 0 1 HEAF N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](Cn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1 28460752 SORFJLBWJLAQOG-UFYCRDLUSA-N 412.444 2.161 0 1 HEAF O=C(CN(C(=O)[C@@H]1CSC(=O)C1)c1ccccc1)NCc1ccc2c(c1)OCO2 39982183 OIJSPXDVKMFPTA-HNNXBMFYSA-N 412.467 2.344 0 1 HEAF Cc1cnc(NC(=O)[C@H](CC2CCCC2)n2cc(S(C)(=O)=O)ccc2=O)cn1 64513957 LYZKXJRLFCSANW-INIZCTEOSA-N 404.492 2.110 0 1 HEAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2F)n1 72123288 OOGMREBBHKGEMT-UHFFFAOYSA-N 420.452 2.356 0 1 HEAF O=c1nc(N2CCOCC2)[nH]c(NC[C@H]2CCCCN2)c1-c1ccc2ccccc2n1 221555332 ITUMRQRXZKDQDH-QGZVFWFLSA-N 420.517 2.376 0 1 HEAF Cc1c(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)nnn1Cc1ccc(Cl)cc1 587074763 XXTUOPWYFOHZQT-UHFFFAOYSA-N 402.867 2.479 0 1 HEAF O=C(O)C[C@@H]1COc2cc(OCc3cccc(N4CCS(=O)(=O)CC4)c3)ccc21 653724725 CGYXDWGFPYOEIT-MRXNPFEDSA-N 417.483 2.451 0 1 HEAF O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 27630166 MTVNULRMJYFIPT-UHFFFAOYSA-N 419.957 2.372 0 1 HEAF Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1 29043453 GHHOSAUQLQFFQJ-UHFFFAOYSA-N 406.490 2.382 0 1 HEAF CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3CC2CC2)cc1 68249958 YYVSGNQVBXYPOF-QFIPXVFZSA-N 422.489 2.247 0 1 HEAF O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccccn1 73223833 WKBRFCZMWWOFLS-UHFFFAOYSA-N 402.458 2.089 0 1 HEAF O=C(NCCn1cc(CN2C(=O)COC[C@H]2c2ccccc2)nn1)Nc1ccccc1 95798293 CPVYEYRTPKEHQF-FQEVSTJZSA-N 420.473 2.200 0 1 HEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)OC)O[C@H]1CO2 95891528 KAKILINRJJYICQ-HFTRVMKXSA-N 404.463 2.369 0 1 HEAF CCOP(=O)(CCCCn1cc(Cn2cnc3c(N)ncnc32)nn1)OCC 103281636 FFFMIGMETNNSSV-UHFFFAOYSA-N 408.403 2.095 0 1 HEAF C[C@@H](Cc1ccc(Cl)cc1)S(=O)(=O)Nc1cc(F)ccc1S(N)(=O)=O 143822600 RPISIWMSRIPHRF-JTQLQIEISA-N 406.888 2.499 0 1 HEAF CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 169697070 XHSRFVQGNJCGAD-QRVBRYPASA-N 416.566 2.239 0 1 HEAF O=C(O)c1ccccc1/C=C/c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586878165 APBFHYWWZMNXOB-VMPITWQZSA-N 413.455 2.452 0 1 HEAF NCCOCCOCCc1nc2c(Br)cnc(Br)c2[nH]1 587245703 DGFJBTQOABKCJN-UHFFFAOYSA-N 408.094 2.017 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCOCC2)(c2cnn(C)c2)N1 587762893 GRGTVUUISWLNCC-YJYMSZOUSA-N 423.330 2.432 0 1 HEAF O=S(=O)(N[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](O)[C@H]1O)c1ccc(F)cc1 2356286538 DJJNLHKDXPSSBI-MWDXBVQZSA-N 419.396 2.401 0 1 HEAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 791023 VVMVJZXHNDABQD-PITBHZBZSA-N 419.566 2.256 0 1 HEAF CC(C)c1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1 5825713 OQGAUEAFOSLNDR-UZLBHIALSA-N 416.566 2.475 0 1 HEAF biogenic N=C(N)c1ccc(C2=NO[C@H](CC(=O)N[C@H](CC(=O)O)Cc3ccccc3)C2)cc1 13763271 RVDDMESACYNOPF-ROUUACIJSA-N 408.458 2.056 0 1 HEAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COCC1=O)c1cc2ccccc2s1 26158483 DHIWGUGDCPGVRF-IRXDYDNUSA-N 408.479 2.327 0 1 HEAF C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@@H](C)N1 28393950 BFOKQGOHALWEDP-TXEJJXNPSA-N 412.421 2.115 0 1 HEAF C[C@@H](C(=O)OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1cccc(C(=O)c2ccccc2)c1 40425415 CTGRQQITDNERQV-CXAGYDPISA-N 418.358 2.350 0 1 HEAF CCCCOc1nc(N)c2nc(O)c(=O)n(Cc3ccc(CN4CCCC4)cc3)c2n1 96932454 QOMTZTSUSVQJGC-UHFFFAOYSA-N 424.505 2.297 0 1 HEAF CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@H]3[C@H](C(=O)O)c4ccoc4C[C@@H]3[C@@]12C 148744714 KBZHBWNGYVPFTP-SSWVEASGSA-N 406.475 2.490 0 1 HEAF CCCc1c(O)ccc2c1O[C@@](c1ccc(N3CCOCC3)cc1)(C(O)O)CC2=O 587473733 BUQHBHFKQWEIDH-QHCPKHFHSA-N 413.470 2.353 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587764381 PEFJIYJBBFNROK-YPMLDQLKSA-N 424.270 2.232 0 1 HEAF Cc1c(C(=O)NC(C)C)sc2ncn(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c12 2926727 ZWIOHXVWJUGOER-CHWSQXEVSA-N 404.536 2.409 0 1 HEAF CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1=O 29338864 JWWKYHAJBGQFED-UHFFFAOYSA-N 413.380 2.246 0 1 HEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(O)ccc2n1 33820067 SJJRAIDETBSBKL-OAHLLOKOSA-N 403.438 2.496 0 1 HEAF CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)nc2)cn1 223398740 VYLYZZRKOFHKPX-UHFFFAOYSA-N 424.486 2.099 0 1 HEAF Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCNCC3)cc2F)cn1 224753250 AIJJGIKPPHUFSJ-UHFFFAOYSA-N 413.478 2.453 0 1 HEAF O=C(O)CCCCOc1ccc(C=c2nc(O)c(=Cc3ccccc3)nc2O)cc1 253694669 VCAKFSIGIZYNLP-UHFFFAOYSA-N 406.438 2.179 0 1 HEAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(O)nc(N)nc4[nH]3)CC2)cc1 586955103 KXQLJOUZLMMAMD-UHFFFAOYSA-N 416.507 2.332 0 1 HEAF CN1CCN(c2nc(O)c(-c3ccc4ccccc4n3)c(N[C@H]3CCCNC3)n2)CC1 1772587515 UCBGCTNRQNYFDG-KRWDZBQOSA-N 419.533 2.313 0 1 HEAF CC1(C)O[C@@]2([C@@H]3C[C@H](CO)C[C@@H](CC4=CN[C](N)C=C4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356872630 NURRLMZSZSVFRY-BXAZWGAJSA-N 418.602 2.320 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)c3c1c2CCN3 838282 CKBLCWXTJVFVIP-QHCPKHFHSA-N 403.438 2.356 0 1 HEAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCN(c2ccccn2)CC1 5940671 USFBRPFCJRPYBI-UHFFFAOYSA-N 405.458 2.338 0 1 HEAF COc1ccc([C@H]2[C@@H]3CS(=O)(=O)c4ccc(OC)cc4C3=NN2C(C)=O)cc1 28636341 NEVSRAOSBWTHHU-XLIONFOSSA-N 400.456 2.415 0 1 HEAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C/C=C/c2ccccc2)n1 28825046 JOTFJJSFLSOHIB-CBHXRGPZSA-N 420.517 2.498 0 1 HEAF C[C@H]1COc2c(N3CCC4(CC3)OCCO4)c(F)cc3c(=O)c(C(=O)O)cn1c23 29127034 HXXXRYRJUCRNJT-NSHDSACASA-N 404.394 2.136 0 1 HEAF Cn1nnnc1Sc1ncnc2scc(-c3ccccc3S(C)(=O)=O)c12 36380207 CXRPDNMYSYYAPT-UHFFFAOYSA-N 404.502 2.437 0 1 HEAF CCCC(=O)c1c(O)c(C)c(O)c(C[C@H]2C(=O)[C@H](C(C)=O)C(=O)C(C)(C)C2=O)c1O 49942242 RCOCGNVIADBIBD-JSGCOSHPSA-N 418.442 2.206 0 1 HEAF biogenic CCCCOCCCNC(=O)CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084761 ISGJOOUDKFEHDP-UHFFFAOYSA-N 403.435 2.123 0 1 HEAF CCC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1ccc3c(c1)OCO3)C2 95796798 YZMFRQRKQKYJAB-UTKZUKDTSA-N 408.454 2.007 0 1 HEAF N[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1 101448227 KHGASTLPNIZCGV-MQMHXKEQSA-N 410.444 2.064 0 1 HEAF O=C(c1nn(C2CCCCC2)c2c1CS(=O)(=O)c1ncccc1-2)N1CCOCC1 112942204 HKIUTFOLBFZVFL-UHFFFAOYSA-N 416.503 2.210 0 1 HEAF CCn1cc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)cn1 143046659 JRFGYWSBNKDLGZ-GOSISDBHSA-N 408.458 2.144 0 1 HEAF O=C(NCCCN1CCCC1=O)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 166243566 COMHSVLJJUYQDE-UHFFFAOYSA-N 407.474 2.372 0 1 HEAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586937431 DQURTKNCJPZRRK-ZCFIWIBFSA-N 420.239 2.377 0 1 HEAF O=C(N[C@H]1CCc2cccnc21)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1 1857620363 JXSKPMRFADYUSL-FQEVSTJZSA-N 415.501 2.404 0 1 HEAF COC(=O)[C@@H]1CCCN1Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O 1911583140 WGCWHZSIAJDMBO-SFHVURJKSA-N 407.401 2.207 0 1 HEAF Cc1ccc(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)cc1C 12715946 CPLHKBACQURKEK-UHFFFAOYSA-N 413.562 2.479 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)Cc1ccccc1 61927546 OTNFBZJAOSFDSR-IBGZPJMESA-N 406.891 2.379 0 3 HEAF Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)c2ccccc21 4239058 GEGYNJAAQXQICI-UHFFFAOYSA-N 401.474 2.090 0 1 HEAF COc1ccc([C@@H]2c3cc4c(cc3O[C@]3(OC)COC(=O)[C@H]23)OCO4)c(OC)c1 5941925 DCTYZTVYCGVAFU-SVFBPWRDSA-N 400.383 2.473 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 40719786 JGJRDMWFWQIOFQ-YVLHREHFSA-N 414.498 2.150 0 1 HEAF O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCNC2)CNC3=O)ccn1)c1ccc(F)cc1 73223526 WAHGXXOQYXBZOI-JOCHJYFZSA-N 405.433 2.443 0 1 HEAF O=C(CN1CCOCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@H]21 95877823 OBYHSUOWYSOUPL-KWOQKUFVSA-N 407.514 2.362 0 1 HEAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95894227 NUVHVVVOAFHWJI-RYRKJORJSA-N 405.376 2.350 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(F)cccc4[nH]3)cc2)CC1 586956950 LVYFBAWKWGTIAI-UHFFFAOYSA-N 402.451 2.222 0 1 HEAF CS(=O)(=O)c1ccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c1 587126989 JOBVLLGJZWVZHD-UHFFFAOYSA-N 405.379 2.322 0 1 HEAF CCNC(=O)C[C@@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1857612735 GVMIJUXEGASTQC-CQSZACIVSA-N 413.405 2.091 0 1 HEAF COc1ccc(CN[C@@H]2C[C@@H]3C(=O)NC[C@@H](CCC(=O)Nc4ccccc4)N3C2)cc1 2356823672 GNMTVMXDNDLZTP-KCZVDYSFSA-N 422.529 2.145 0 1 HEAF COc1ccc(NC(=O)[C@H]2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1OC 4388475 KLMVPEWOKQWTSO-AWEZNQCLSA-N 422.489 2.485 0 3 HEAF COc1cccc([C@@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)NC[C@@H]4CCCO4)C3=N2)c1 104010040 BBOZRXOJYVFJHK-XIRDDKMYSA-N 424.423 2.469 0 3 HEAF CC(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1 13528070 OAVWFSWJTUWCRV-PMACEKPBSA-N 411.502 2.107 0 1 HEAF C[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13807005 MMWNOZXGYRPSCJ-LZQZEXGQSA-N 418.430 2.233 0 1 HEAF in-vivo C[C@@](CCCCn1cnc2c1NC=NC[C@H]2O)(C(=O)O)C(=O)NC1CCCCC1 13807799 MZLLRNJSSPQALL-QRWLVFNGSA-N 405.499 2.080 0 1 HEAF COc1cccc(NC(=O)N2CCN3C(=O)N(c4cccc(OC)c4)C(=O)[C@@H]3C2)c1 25435306 VMOYOQUILIANJV-SFHVURJKSA-N 410.430 2.389 0 1 HEAF biogenic CC(C)C[C@@H](COCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 28095698 MWIZFAPVVMQBJI-ROUUACIJSA-N 406.479 2.420 0 1 HEAF C[C@@H](O)C1CCN(c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1 144596867 ALVCBRSDERYQSN-CQSZACIVSA-N 406.490 2.190 0 1 HEAF C/C=C1/CN2CC[C@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@H]1[C@@]4(C(=O)OC)[C@H](OC(C)=O)O2 195466590 FCGKYGRIKFLOBO-KPHPSUSMSA-N 424.497 2.203 0 1 HEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[C@@H]1CCS(=O)(=O)C1 587869617 NQDTXZWCRWPMNP-JTQLQIEISA-N 403.382 2.438 0 1 HEAF Cc1c(F)ccc2c1[C@H](c1cc(C(F)(F)F)nn1S(=O)(=O)N(C)C)NCC2 962094872 UACHAGRYYMPSDZ-HNNXBMFYSA-N 406.405 2.239 0 1 HEAF CC(=O)[C@@H]1C(=O)N2CCCc3cccc(c32)[C@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963033051 WSOKRFVYGPKJFO-HKFAVZMWSA-N 415.493 2.482 0 1 HEAF COc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 2356316213 MFKJSJRWWCAAET-FPFXLXBRSA-N 405.535 2.248 0 1 HEAF COc1ccc(N2C(=S)N(Cc3cccs3)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@@H]4O)[C@H]32)cc1 2356855684 RSIKELATALDCSA-JCECYMMASA-N 416.524 2.407 0 1 HEAF O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1 3048733 HONBOHHEUASBNG-UHFFFAOYSA-N 413.971 2.441 0 3 HEAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2cn[nH]c2c1 8559758 XUPLNZFLGQFMLP-UHFFFAOYSA-N 416.485 2.399 0 1 HEAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1CCO 16043259 IYZOBDABGSEJFT-WIYYLYMNSA-N 409.873 2.499 0 1 HEAF biogenic CN(C)CCN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1 34309538 WNXJKXGLIYBQQZ-UHFFFAOYSA-N 419.489 2.007 0 1 HEAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2CCC[C@H](C(=O)O)O2)C=C[C@H]3[C@H]1C5 36215484 YTPAEHLZZISJOD-RPZNLSMVSA-N 413.470 2.202 0 1 HEAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cncnc1 40762725 KGAPFJAKCNSQOZ-UHFFFAOYSA-N 403.381 2.095 0 1 HEAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCNCC2)cs1 82071625 XXCCXDBZAUBSGL-QGZVFWFLSA-N 418.588 2.169 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)NC[C@H]1C 95688214 GXYSNJVSCGSMHJ-LPMFXHHGSA-N 416.478 2.021 0 1 HEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95903069 WARQVQDGSWZACN-VSCJKUSUSA-N 414.502 2.336 0 1 HEAF O=C(C[C@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCc1ccccc1 95907237 YYWVJIKCQJEWQE-HSALFYBXSA-N 400.450 2.171 0 1 HEAF COc1ccnc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)n1 116827907 VANHUDWGAHAKBW-GASCZTMLSA-N 420.448 2.290 0 1 HEAF NC(=O)c1cccc2c(Nc3cccc(CNC(=O)[C@H]4CCCNC4)c3)ncnc12 167029236 HHKDBFNSUKUUTK-HNNXBMFYSA-N 404.474 2.088 0 1 HEAF CCOC(=O)N[C@H]1CC[C@H](NC(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1 169704040 JJHBNGJYDQCBGI-GASCZTMLSA-N 423.477 2.161 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)(C(C)C)[C@@H](C)OC)[C@]12C 238779650 HISOTZBJBWJNJY-MBVGTIMXSA-N 409.523 2.234 0 1 HEAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 299885800 WBIVMJJVFZMDKF-QXAKKESOSA-N 400.475 2.009 0 1 HEAF O=C1C=C(C(F)(F)F)N[C@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)N1 587558013 UMHOKZGQSLRMRK-QGTPRVQTSA-N 406.316 2.214 0 1 HEAF CCCCOc1ccc(CCNc2nc(N)c(C(=O)NC(=N)N)nc2Cl)cc1 653874475 CFCUEBWXAVYDKA-UHFFFAOYSA-N 405.890 2.169 0 1 HEAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@H]1CCC(F)(F)C1)CC2 1772633549 YMEOFCCPGXRNDQ-GXTWGEPZSA-N 417.464 2.291 0 1 HEAF N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 1857630663 NSAYZKILCWRKBX-SGDFGNNZSA-N 411.546 2.194 0 1 HEAF CN1C(=O)[C@@H](N2CCc3cn(Cc4cccc(F)c4)nc3C2=O)COc2ccccc21 1857743746 PFVSFMGEWIIIPT-IBGZPJMESA-N 420.444 2.493 0 1 HEAF C[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4533661 XMCMXCREUODMES-NZSAHSFTSA-N 400.475 2.009 0 1 HEAF CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc(NC=O)c1=O)C(=O)C(F)(F)F 13738726 GSCUBJMYASAITB-QGZVFWFLSA-N 423.391 2.356 0 1 HEAF COc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43554169 MFKJSJRWWCAAET-ZLCGEVIOSA-N 405.535 2.248 0 1 HEAF biogenic C[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N[C@H]1CCCCNC1=O 82082928 BDZHPBQSBDUVDC-FZMZJTMJSA-N 420.922 2.367 0 1 HEAF COCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)cn5)nc4)CCC3)no2)cn1 96175580 PZZVUMHUEIFYMF-UHFFFAOYSA-N 418.461 2.484 0 1 HEAF C/C=C\c1cccc(S(=O)(=O)NC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1 116101918 KMJGXXIOFAJTNS-DAXSKMNVSA-N 421.519 2.081 0 1 HEAF CO[C@@H]1c2c(cc3c(c2C)CC(=O)O3)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@]2(O)[C@H]1OC(C)=O 238777399 ICWWZXFKPHCVNG-DQDVOQSUSA-N 418.486 2.259 0 1 HEAF NS(=O)(=O)c1ccc(N2C(=O)C(Cl)=C(Nc3ccc(Cl)cc3)C2=O)cc1 473098408 FTUFJARZZWPEIL-UHFFFAOYSA-N 412.254 2.423 0 1 HEAF CN(C)CCOc1ccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587169397 CMJCNKZBKHTWOM-UHFFFAOYSA-N 406.483 2.463 0 1 HEAF CN(C)c1ncc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)n1C 963137907 HDINSTOJIIIJOK-WCQYABFASA-N 407.496 2.278 0 1 HEAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NC(=O)Cc2cccc(OC)c2)CN(C)C(=O)C1 2356299001 QDBQTEQHAHNBSR-MOPGFXCFSA-N 417.550 2.240 0 1 HEAF CNCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]2C1 2356814151 BYFOIVLYBLCNJL-NQIIRXRSSA-N 418.497 2.118 0 1 HEAF c1ccc(N(C2=N[C](N3CCOCC3)NC(N3CCOCC3)=N2)c2ccccc2)cc1 2356873951 ASNOFKPFHPHUMI-UHFFFAOYSA-N 419.509 2.251 0 1 HEAF C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CCNCC2)c[nH]1 14962744 DRPJZMIFBAXAKX-UNOMPAQXSA-N 422.489 2.004 0 1 HEAF O=C(O)COC/C=C1\C[C@@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3COc4ccccc4O3)[C@@H]2C1 26143554 CYPQCCPQZVJCLD-ZHRAMIHKSA-N 416.470 2.178 0 1 HEAF COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4cccn4)cc3F)CC2)on1 72110956 LBYKMTMEJQUOPD-GFCCVEGCSA-N 413.409 2.148 0 1 HEAF O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3CC[C@H](C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1 103241126 XTJBCFNMRKMFGP-IZBJGVDFSA-N 413.499 2.376 0 1 HEAF O=C(CN1CCOCC1)Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1 164789429 BRWKUXGUPCQDKO-UHFFFAOYSA-N 403.446 2.286 0 1 HEAF Nc1nc(O)c2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2n1 587170132 JJFKLYXSURVYQJ-UHFFFAOYSA-N 406.424 2.309 0 1 HEAF CNC(=O)c1ccc(-c2csc3ncn(CC4CCN(C(C)=O)CC4)c(=O)c23)o1 1772611204 JLFYJYRQAQNFCC-UHFFFAOYSA-N 414.487 2.336 0 1 HEAF NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl 1857607154 VVGWLEPPAHMEIE-UHFFFAOYSA-N 400.909 2.002 0 1 HEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 2356504361 NVZSFKNAUBITLK-JLIXWITBSA-N 418.530 2.184 0 1 HEAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@@H]4[C@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356865896 WMWCWGUBKCJBNX-FINCRGOTSA-N 417.550 2.211 0 1 HEAF O=C1C[C@@H](C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c2ccccc21 11760602 MAGNJVXEFVCZQZ-OAQYLSRUSA-N 409.530 2.338 0 3 HEAF COC[C@@H]1CCCN(C(=O)Cn2cc(NC(=O)CCc3ccccc3OC)cn2)C1 11964054 NGGQIFUADRJJQD-QGZVFWFLSA-N 414.506 2.348 0 1 HEAF COc1cc([C@@H]2Oc3c(OC)cc4oc(=O)ccc4c3O[C@@H]2CO)cc(OC)c1O 13310321 ITFXDKZROOJSKV-APWZRJJASA-N 416.382 2.398 0 1 HEAF biogenic OC[C@H]1O[C@H](n2c(Cl)nc3cc4cc(Cl)c(Cl)cc4nc32)[C@H](O)[C@@H]1O 49018106 OTFXXKNKLZJEED-BYNQJWBRSA-N 404.637 2.156 0 1 HEAF CNC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 72316336 ZSJOEUYXGLSYHY-UHFFFAOYSA-N 420.521 2.454 0 1 HEAF COC(=O)c1ccc2c(c1)c1c(n2CCCS(=O)(=O)N2CCOCC2)CCCC1 73196100 BQDBWPOTEITGET-UHFFFAOYSA-N 420.531 2.359 0 1 HEAF CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)N(C)c2cc(N)ncn2)c1F 84668843 ZIERYEAACFOBSX-UHFFFAOYSA-N 400.411 2.157 0 1 HEAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@@H](F)C4)n3)cc2)CC1 115626728 YPVARIKUGLONSZ-QGZVFWFLSA-N 422.508 2.296 0 1 HEAF C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc4c(c3)OCO4)cc2)n1)C(N)=O 142349705 VLXRAZFXSRXIRS-NSHDSACASA-N 421.413 2.049 0 1 HEAF C[C@@H](Nc1ccccc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299833044 NJQQDNUWDJNASH-MRXNPFEDSA-N 421.501 2.406 0 1 HEAF NC(=O)c1cnn2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cnc12 587584472 AJUBTXDXXWLVDJ-LPHOPBHVSA-N 402.366 2.237 0 1 HEAF C[C@@H]1[C@H](O)C[C@H](N2CC=NC2)[C@@H]2C[C@@H](CCCCCCC[C@H](O)CC(=O)O)CCN21 2356875634 ZSHUWSGDGMPKOT-VEYVBMQYSA-N 423.598 2.499 0 1 HEAF CC1(C)CC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccccc2S1(=O)=O 5084370 CHROIMLCDOZNPT-UHFFFAOYSA-N 404.463 2.431 0 3 HEAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N[C@]21CCCN(Cc2ccco2)C1=O 61921228 VSMFZVYQOAPAKB-DBYOASNMSA-N 421.497 2.415 0 3 HEAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488130 UJOLAONSFPNDCL-MJGOQNOKSA-N 417.550 2.392 0 1 HEAF NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO)c(F)c2)cc1 35324836 BFYAJFVJEOCYNB-UHFFFAOYSA-N 411.842 2.350 0 1 HEAF Cc1ccc(NC(=O)C(=O)N[C@H](c2nc(C)c(CO)s2)[C@@H]2CCCCN2)c(F)c1 84757996 YUFBTBRRKDOEAT-RDJZCZTQSA-N 420.510 2.329 0 1 HEAF CS(=O)(=O)N1[C@H]2CN(CC(F)(F)F)C[C@H]1C2c1ccc(Br)cc1 100088154 LWAKUSLQQFCJQL-RYUDHWBXSA-N 413.259 2.423 0 1 HEAF N[C@H](CCC(=O)n1c(-c2ccc(F)c(F)c2F)nc2ccccc2c1=O)C(=O)O 103193149 GWWBINXJGPOEOG-GFCCVEGCSA-N 405.332 2.313 0 1 HEAF O=C1C2=C(SCCS2)C(=O)N1CCCCN1CCN(c2ccccn2)CC1 103282983 MFPIPGYFUGLBOA-UHFFFAOYSA-N 404.561 2.044 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCCCO)cc2F)cn1 212179650 PBFPEOQWLPADKX-UHFFFAOYSA-N 402.451 2.193 0 1 HEAF COC(=O)C1=C2Nc3cc(O)ccc3[C@@]23CCN2CC=C[C@@]([C@@H](C)OC(C)=O)(C1)[C@H]23 238787275 GFOLRCPJHAOOHC-KGTYIENDSA-N 410.470 2.468 0 1 HEAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587401918 ZQKZBDDTGIFBHH-ZMOMAAQPSA-N 403.431 2.003 0 1 HEAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1ncn2nccc2c1=O 587864401 ZSFRGJRLEICIGC-UHFFFAOYSA-N 418.335 2.122 0 1 HEAF CO[C@@H]1CO[C@H](Oc2cccc(CCCCCCCCC(=O)O)c2N)[C@@H](O)[C@H]1O 2356747038 KQOLQKAYOOFOJO-MBPVOVBZSA-N 411.495 2.099 0 1 HEAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1 2356825388 HDBNKTSQRLLPLJ-XSDIEEQYSA-N 421.607 2.095 0 1 HEAF CC1CCN(c2c(NCc3ccc(C(=O)NCc4cccnc4)cc3)c(=O)c2=O)CC1 20414650 NJFFGUPUOQZXKF-UHFFFAOYSA-N 418.497 2.456 0 3 HEAF O=C(NCc1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(Cc3cccnc3)C[C@@]23C=C[C@H]1O3 169365989 IWHAHSURAGHBBL-YXTQBTIXSA-N 409.873 2.333 0 3 HEAF C/C=C1\CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@@H]1[C@]4(C(=O)OC)[C@H](OC(C)=O)O2 1591243 FCGKYGRIKFLOBO-QBZKCQKMSA-N 424.497 2.203 0 1 HEAF CO[C@]1(c2ccc3c(c2)OCO3)OC[C@@H]2[C@@H](c3ccc4c(c3)OCO4)OC[C@@]21O 14855351 IHPWPTVYOWMNJM-AVQSHMDHSA-N 400.383 2.092 0 1 HEAF biogenic CS(=O)(=O)c1cc2n(c1C(=O)c1ccc(Br)cc1)CC[C@@H]2C(=O)O 28225799 CCIVTVKQLUTJBK-NSHDSACASA-N 412.261 2.457 0 1 HEAF CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)c1ccccc1 43073085 VILBCQNPLCIFQG-INIZCTEOSA-N 420.535 2.367 0 1 HEAF Cn1c(=O)nc2n(Cc3ccccc3)nc(-c3nc4ccccc4s3)nc-2c1=O 43079696 KXUYENFWLPLQIV-UHFFFAOYSA-N 402.439 2.162 0 1 HEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CC2)O1)NCc1ccc(Cl)cc1 95884832 MFSXOEWYKGTMPK-XSDIEEQYSA-N 422.953 2.366 0 1 HEAF COc1ccccc1CNC(=O)c1ccc(C/N=c2\c(N3CCCC3)c(O)c2=O)cc1 102783443 ZPTIAGVPBBGHJD-LKUDQCMESA-N 419.481 2.268 0 1 HEAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(N)c(N)cc4[nH]3)cccc12 586942130 RUEVKAYRAFUTIF-UHFFFAOYSA-N 410.503 2.425 0 1 HEAF CC(=O)SCc1cc(O)n(-c2nn(-c3ncccn3)cc2Br)c1O 587941783 WAOXRISRXONPQW-UHFFFAOYSA-N 410.253 2.406 0 1 HEAF CCOc1cc2c(cc1[C@@H]1c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N31)CCC2 963221808 OPGXOXIGQMPBCQ-BBTUJRGHSA-N 406.486 2.144 0 1 HEAF O=C1c2ccccc2S(=O)(=O)N1CCN1CCCN(Cc2ccccc2F)C1 1772590046 IFHTWKUIKKHRFU-UHFFFAOYSA-N 403.479 2.136 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)O[C@H](CF)[C@@H]3F)c2)cn1 1857642588 QVFZVZFFEJQDAB-QIIPPGSGSA-N 409.368 2.323 0 1 HEAF CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)NC 1911573811 BOIQPKRCWACOCC-FQEVSTJZSA-N 421.515 2.340 0 1 HEAF CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CCC(=O)[C@](C)(CO)[C@@H]3CC[C@]2(C)[C@]2(C)[C@H](O)C[C@H](O)[C@H]12 2356416281 OERMPMWDLHDGOO-CFBGDXIPSA-N 422.562 2.470 0 1 HEAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C(=O)O)c4ccoc4C[C@H]3[C@]12C 2356509996 KBZHBWNGYVPFTP-XNHXFJJUSA-N 406.475 2.490 0 1 HEAF CN1CCC(NC[C@@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)CC1 2356643480 UFJYVIIACAMNRP-PMVMPFDFSA-N 415.534 2.388 0 1 HEAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@@H](CC(=O)NC2CCCC2)C1 61922941 ASSXYMSZJMNZSM-QGZVFWFLSA-N 407.555 2.463 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)Cc1ccccc1Cl 61930795 SCCHFDQRUZQOAA-IBGZPJMESA-N 406.891 2.379 0 3 HEAF CC1=NC(C)=C(C(=O)OCCN(C)C)[C@@H](c2ccncc2)/C1=C(\O)OCCN(C)C 26568528 MJEGMPHVZTUOKA-ASBZNUFUSA-N 416.522 2.366 0 1 HEAF CC[n+]1cccc2c3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5C4)ccc3n(C)c21 27853910 HOTWUIANFHLTRE-QQGDVQBRSA-O 406.462 2.046 0 1 HEAF CCc1nc2n(c1C(=O)NN1CCN(C(C)=O)CC1)CCN2c1c(C)cc(C)cc1C 28338601 UWMPUDKREUBZFT-UHFFFAOYSA-N 424.549 2.331 0 1 HEAF CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2 28529058 OOESVMPMXGNEHV-XJUOHMSHSA-N 423.513 2.215 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)NCc3ccco3)cs2)c1 82084785 LCQAADBAWKVUEQ-UHFFFAOYSA-N 401.444 2.467 0 1 HEAF NC(=O)c1sc2nccc(N3CCCN(c4ccc(C(=O)O)cc4)CC3)c2c1N 95602252 MYJRWDKBTMRALS-UHFFFAOYSA-N 411.487 2.392 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@H]23)cc1 95797270 GMPJODBFNFLBBI-SCLOWVIKSA-N 412.511 2.080 0 1 HEAF O=C(C1CCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1 95894500 OSSUOGDDCHBJOJ-PCCBWWKXSA-N 412.511 2.351 0 1 HEAF NCC(=O)Nc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 113066016 SQPPEVRCRPVSFD-LBPRGKRZSA-N 408.867 2.054 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118924271 COCMFMBNEAMQMA-JPCGPGQUSA-N 424.578 2.420 0 1 HEAF CCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(OC)n1 143098374 ANUOCEVAFFTNAY-UHFFFAOYSA-N 404.478 2.427 0 1 HEAF CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1 169342477 LMEPCUIXJJHZLN-UHFFFAOYSA-N 424.486 2.498 0 1 HEAF CC[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2C#N)CC1)c1ccc(Cl)cc1 219314868 YTIMCTGMFFBUTH-INIZCTEOSA-N 413.913 2.149 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)Cn3ncccc3=O)c2F)cn1 224551357 IGEVEOAMIMIHQI-CQSZACIVSA-N 411.437 2.129 0 1 HEAF COc1cncc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c12 586947146 XCNXXKYFOCVWLY-CYBMUJFWSA-N 402.476 2.399 0 1 HEAF NS(=O)(=O)c1ccc(F)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587142405 YVABJNNYKLQWCO-UHFFFAOYSA-N 414.422 2.076 0 1 HEAF COC(=O)c1cc2nc([C@@H](C)n3ncc(I)c3C)[nH]c2cn1 587181781 CTLKUHJTHGFGMZ-MRVPVSSYSA-N 411.203 2.463 0 1 HEAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587764114 NZLFPEJVYYQVCX-XTZNXHDOSA-N 424.270 2.232 0 1 HEAF Cn1cc2c(nc(=NCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)[nH]1 1857541881 KKTJUQKLRKBMDI-UHFFFAOYSA-N 412.454 2.020 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@H](CO)[C@]12O 2356564948 JUUSWGGXNLLISZ-AQEZRWGTSA-N 420.502 2.108 0 1 HEAF CC1=C[C@H](CNC(=O)NC(C)C)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356842681 MXCSJHLXHNFKKC-PWRODBHTSA-N 422.614 2.387 0 1 HEAF N=C(N)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 13471742 ZCGAZJGHUJYERE-UHFFFAOYSA-N 401.434 2.233 0 1 HEAF CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c(O)c([C@H](C)CO)c(O)c3C(=O)C(=O)[C@@H]2C1(C)C 14725068 WZANACUCNABDFY-QHTZQTHFSA-N 420.458 2.290 0 1 HEAF biogenic CON(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947791 PGGMCLOXPNLKOA-UFYCRDLUSA-N 417.456 2.494 0 1 HEAF O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCN1CCOCC1 36057813 RQCMQJRCPCTHRL-UHFFFAOYSA-N 423.513 2.445 0 1 HEAF CNC[C@@H]1Oc2cc(-c3cccc(F)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95728174 DXBKELYRTKEINM-SIFCLUCFSA-N 422.522 2.481 0 1 HEAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1 101050118 AJURAEJVSNFUBV-STEAMIEHSA-N 401.894 2.201 0 1 HEAF O=C1[C@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 167830147 GZFWSKASWOQXNN-LWYYNNOASA-N 411.550 2.190 0 1 HEAF COC(=O)c1cc(Br)cnc1N1CCC(N[C@H]2CCC[C@@H](O)C2)CC1 169303553 JBHZRUGDBNFWSA-LSDHHAIUSA-N 412.328 2.493 0 1 HEAF COc1cc(OC)c(C=c2nc(O)c(=Cc3c[nH]c4ccccc34)nc2O)c(OC)c1 253639366 ZWQIBUMUDMNHMO-UHFFFAOYSA-N 419.437 2.053 0 1 HEAF CNS(=O)(=O)N1CCC(c2nc3c(Br)cnc(Cl)c3[nH]2)CC1 586954447 IGPMPQGPHBAZJY-UHFFFAOYSA-N 408.709 2.017 0 1 HEAF C=CC(=O)N1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1 621431679 WPRMGSWWENNLPM-RTWAWAEBSA-N 421.497 2.427 0 1 HEAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](Cn2cncn2)(C2(Cl)CC2)N1 962963902 IYHNAKZGJUXKSR-BZNIZROVSA-N 403.216 2.476 0 1 HEAF CC[C@]1(CCCCCCC(=O)O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963218530 SVEGTDOXVSSKRJ-QYWGDWMGSA-N 402.495 2.198 0 1 HEAF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](C[C@H](O)C4=C2[C@@H]1CC4)[C@]31CC[C@@](O)(C(C)C)OC1 2356472129 LXEHHFJDGSCIRP-HLKJZTLOSA-N 419.562 2.340 0 1 HEAF COc1c([C@@H]2OC[C@]3(O)[C@@H](Oc4ccc5c(c4)OCO5)OC[C@H]23)ccc2c1OCO2 2356620380 PMYFBIKETRAFER-GJBMWOIVSA-N 416.382 2.007 0 1 HEAF COc1ccc2c3c(c(=O)n(C)c2c1OC)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O3 2356726122 XQKSZKJCUKGHEH-OALUTQOASA-N 419.430 2.263 0 1 HEAF COc1cc(/C=C/C(=O)OC[C@H](O)[C@@H](OC)c2ccc(O)c(OC)c2)ccc1O 15113046 IYGJNXKQEYRFJG-XNSKANDESA-N 404.415 2.420 0 1 HEAF NC[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 36401962 IIGLRDXPHGSLIV-SNVBAGLBSA-N 418.375 2.286 0 1 HEAF N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1ccccc1F 40893297 NQFGLOAYMPJLSZ-GOSISDBHSA-N 404.507 2.306 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)[C@H]2CCCCN2)sc1CO 84669625 LUINUCFYOJDBPV-ZBFHGGJFSA-N 424.473 2.160 0 1 HEAF C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@@H]1Oc1ccccc1 95563559 SCIIJWJESNIBIM-QQRWZLOUSA-N 411.462 2.456 0 1 HEAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccc1)N1CCCCC1 95881165 CVTVRTFVRSCXBP-SQMBMXPBSA-N 407.514 2.025 0 1 HEAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)CC)cc3C(=O)N2C)O1 95888528 JWBCIEOVXCHXNN-HHXXYDBFSA-N 417.506 2.332 0 1 HEAF NC(=O)Cn1cc(-c2ccc3c(c2)[C@](O)(C(F)(F)F)c2cccc(CO)c2-3)cn1 144908708 DGRBKEVNDGZAMN-IBGZPJMESA-N 403.360 2.306 0 1 HEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cccc(O)c3[nH]2)cc1 586940135 KINCYROWWYQJHJ-INIZCTEOSA-N 414.487 2.219 0 1 HEAF O=C(c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1)N1CCN(CCO)CC1 587088761 RBMFBQHFYSNTKH-HNNXBMFYSA-N 419.476 2.063 0 1 HEAF O=S(=O)(NCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(F)c(F)c1F 587134392 QXOXAXJJSWGRMU-UHFFFAOYSA-N 411.287 2.219 0 1 HEAF COC(=O)[C@H]1CN(Cc2ccccn2)C(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517976 YDRVRBHGSMHQPG-DVECYGJZSA-N 420.465 2.496 0 1 HEAF CC[C@H](OC(C)=O)[C@@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3OC(C)=O)[C@@H]2O1 2356465215 KHLTVNGWJNYUGB-LBEHMCEESA-N 408.403 2.340 0 1 HEAF CC(=O)O[C@H]1C[C@H](c2nc(-c3cnccn3)no2)N(Cc2ccc(C(=O)O)cc2)C1 2356730221 PKGMLTALMLGMGE-DOTOQJQBSA-N 409.402 2.104 0 1 HEAF O=C(CNC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)OCc1ccccc1 15937105 LDGARZBAUAJHNK-UHFFFAOYSA-N 418.453 2.081 0 3 HEAF CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(CCN(C)C)CC1 95570053 DTCRPPNDYFPFQE-OAQYLSRUSA-N 411.554 2.488 0 3 HEAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NC)CC(C)(C)O2 2487201 CIOBUFFJKARNLK-WMZOPIPTSA-N 421.538 2.467 0 1 HEAF Cc1cc(Nc2cc(NC[C@@H](O)CO)nc(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1 40860606 DGMFWDCPJFKXRN-SWLSCSKDSA-N 401.446 2.329 0 1 HEAF CCOC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC 45230581 WJKTVYNZYIJXCT-UHFFFAOYSA-N 404.467 2.361 0 1 HEAF COc1cc2nc(NC[C@H]3CCCO3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82131083 WALRNQCUYZGXHA-UKRRQHHQSA-N 415.494 2.319 0 1 HEAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COn1c(O)cc2ccccc21 102186611 LKMNBESNUHDRQT-INIZCTEOSA-N 412.398 2.114 0 1 HEAF Cc1cnc(C)c(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)n1 116823919 RLRYIHBFLLLKGD-HOTGVXAUSA-N 407.453 2.022 0 1 HEAF O=C(NC1CCOCC1)c1ccc(OCc2conc2[C@H]2CC[C@@H](F)CN2)nc1 169685442 JDFHUAPQXFRPEE-NVXWUHKLSA-N 404.442 2.320 0 1 HEAF Cc1ccc2c(c1)CO[P@@](=O)(OC[C@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 169715579 XCQZHNHBKUHUEJ-HQSVMJNJSA-N 406.331 2.341 0 1 HEAF CN(C[C@@H](O)CN1CCc2ccccc2C1)c1cccc(C(=O)NC2CCOCC2)c1 219775912 BHXFZRRFDPENHG-XMMPIXPASA-N 423.557 2.451 0 1 HEAF COC(=O)c1cccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)n1 223488341 YDAOSFAJGZAAAJ-UHFFFAOYSA-N 402.495 2.144 0 1 HEAF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CCC4=C2[C@@H]1CC4)[C@@]31CO[C@@](O)(C(C)C)[C@@H](O)C1 238739319 VEIIZFPLWINHAZ-SVKPWJOZSA-N 419.562 2.340 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583975 XQXANCLGUTZFQG-GCJKJVERSA-N 422.393 2.115 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC=Cn3c2ncc(C(=O)O)c3=O)N1 587793625 RQIQSYSVKSUVNK-LZVRBXCZSA-N 420.238 2.495 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccc(Cl)cc3)(c3ccc[nH]3)N2C(=O)[C@@H]2CCCN12 963216629 FNHOITIFAPRBIR-HOIFWPIMSA-N 421.888 2.441 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@@]12O 14681075 ABFOJGYAILKEJB-YUXJCULASA-N 418.486 2.172 0 1 HEAF endogenous,in-man COc1cc([C@@H]2OC[C@@H](C(=O)c3cc(OC)c(O)c(OC)c3)[C@@H]2CO)ccc1O 15161261 FCUUNRWODYPBEE-QTCYRWPVSA-N 404.415 2.303 0 1 HEAF biogenic CCCCc1ccc(Nc2nc(N)c3ccn([C@H]4C[C@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1 40641045 HKUYFUJIZVTTMR-GRGSLBFTSA-N 411.506 2.375 0 1 HEAF CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1 49070230 USNNNBJEPXKOFF-SFTDATJTSA-N 403.498 2.281 0 1 HEAF C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCC(C)(C)N(C)C 82083728 FKOGPPAZCYUXRD-GFCCVEGCSA-N 403.435 2.072 0 1 HEAF COC(=O)[C@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@H]23)O1 89469187 NFOOSFITMQFVND-AURQOUSISA-N 409.486 2.257 0 1 HEAF CCc1cccc([C@H](O)c2nc(OC)cc(OC)n2)c1NS(=O)(=O)C(F)F 103168495 MWDCUBZWQNTQDF-AWEZNQCLSA-N 403.407 2.102 0 1 HEAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCO)C21CC1 168404800 PGOJKWQICLFVNP-QKPAOTATSA-N 405.292 2.325 0 1 HEAF C[C@@H]1C[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O 195348806 SNNCRIDWWYUSON-AUFYLMRFSA-N 411.498 2.278 0 1 HEAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cncc(C(N)=O)n3)[C@H](C)C2)c1C 201149843 MCMYHVXDLUYIPY-OAHLLOKOSA-N 417.517 2.288 0 1 HEAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@H](O)CF)n1 207185607 BJAQVLYYSHZTOW-QGZVFWFLSA-N 422.468 2.168 0 1 HEAF COc1ccc(S(=O)(=O)Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 586919992 BYXBOXWFGCNFES-UHFFFAOYSA-N 401.488 2.378 0 1 HEAF COc1nc(C)c(-c2ccc3c(O)nc(O)nc3n2)cc1I 587369427 HSAIIGNGAKBZGY-UHFFFAOYSA-N 410.171 2.420 0 1 HEAF O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(c2ccccc2Cl)CC1 101499801 QMTGJEPACBJRHG-SLUIBLPYSA-N 413.905 2.186 0 3 HEAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)N2CCNCC2)cs1 82073244 JAPPREZNKPOSDM-QGZVFWFLSA-N 414.531 2.245 0 1 HEAF CC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95716775 CSKOEJMFXBICBP-MDOVXXIYSA-N 401.507 2.347 0 1 HEAF CCCN1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)NCC)[C@@H]2CO 95879347 RBVWXBZHIIJXML-PBASOCQRSA-N 413.493 2.164 0 1 HEAF O=C(c1ccncc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1 95893828 RKRWUYUMXYWOHN-PWRODBHTSA-N 400.438 2.106 0 1 HEAF Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(O)c3ccccc3C1=N2 103639702 DBUKLLFBCJLASK-CQSZACIVSA-N 401.378 2.321 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CC3)CC(F)C4)n2)cn1 221376342 OGODVBUOOLGXFP-HOTGVXAUSA-N 411.485 2.212 0 1 HEAF CC[C@@H](O)[C@H]1CC[C@H]2O[C@@]34CCCN1[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4 238775457 WAULTDWQPCNZBI-FMOMLNHOSA-N 405.491 2.451 0 1 HEAF COc1cc2c3c(c1)O[C@@H](c1ccc(S(=O)(=O)N4CCOCC4)cc1)[C@@H](C2)C3=O 587447768 FPAFKVBLIBEAFF-UWJYYQICSA-N 415.467 2.205 0 1 HEAF Cn1c(=O)n(C)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3cc(F)ccc23)c1=O 587637132 VZEIDWQVWNMNBI-UHFFFAOYSA-N 406.417 2.011 0 1 HEAF CCn1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCOCC3)nc21 1857762144 NRPLGRPADSPCHE-UHFFFAOYSA-N 414.420 2.449 0 1 HEAF NC(=O)[C@@H]1CN(C(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)Cc2ccccc21 1911574466 VDTPBVLNWSIFJC-MOPGFXCFSA-N 424.501 2.355 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)c2ccc(OC)cc2)CC[C@]1(C)O 2356748837 XBIOUYYXSJHZFD-SBHAEUEKSA-N 418.515 2.226 0 1 HEAF Cc1oncc1S(=O)(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN(C)Cc1ccccc1 2356819290 FAYUYRBVUPQFRF-AABGKKOBSA-N 418.563 2.104 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1cccs1 61928819 ZMSDGLMOQFAGNI-KRWDZBQOSA-N 412.920 2.440 0 3 HEAF O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 4238479 MOGFOFBWUBODIG-UHFFFAOYSA-N 404.499 2.373 0 1 HEAF CNC(=O)N(CCC[C@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 5663024 ONTNUZPQYORNPQ-NRFANRHFSA-N 410.518 2.429 0 1 HEAF COc1cc(C)c(C(=O)Oc2c(C)c(C(=O)O)c(O)c(C)c2O)c(O)c1C(=O)O 14514524 JAMFWYQGSFUDBI-UHFFFAOYSA-N 406.343 2.353 0 1 HEAF biogenic C[C@@H](COc1ccc2c(c1)NC(=O)CO2)NC[C@H](O)COc1cccc2[nH]ccc12 28346609 WRLALEDDWSKGGQ-GJZGRUSLSA-N 411.458 2.296 0 1 HEAF COc1ccc(N[C@@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 28366359 HHOBUHWAEWBZRG-INIZCTEOSA-N 423.517 2.470 0 1 HEAF C[C@H]1C[C@@H]2[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 40698351 YGNONXZQSREZEC-NNALKTEWSA-N 406.494 2.142 0 1 HEAF COC[C@@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(C)C1=O 53243412 IKZGKLOVBPRCRQ-NRFANRHFSA-N 423.513 2.417 0 1 HEAF CCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@H](C(C)C)N2 82206416 MUHVTBPSJSQKTL-MRXNPFEDSA-N 400.479 2.269 0 1 HEAF COC(=O)Cn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@H](c1ccccc1)CN2 82209774 GPAZAGMJSAORSE-HNNXBMFYSA-N 400.479 2.046 0 1 HEAF CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[N+]2=CC3=CC=NC3=C2)c1 85629176 RXAYOVKTMBHYQH-AZUAARDMSA-O 413.494 2.481 0 1 HEAF biogenic,in-vitro O=C(C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccccc1 95907063 PYJWGHAHNKBDFY-AQNXPRMDSA-N 403.523 2.233 0 1 HEAF C[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3cccnc3)n2)C[C@@H](N)[C@@H]1O 96177765 IQAYZWCUDMOJPF-FPULEUEGSA-N 421.476 2.247 0 1 HEAF CC1=NC(C)=C(C(=O)OCCN(C)C)[C@H](c2ccncc2)/C1=C(\O)OCCN(C)C 100030708 MJEGMPHVZTUOKA-QOJBNDRUSA-N 416.522 2.366 0 1 HEAF C[C@@H]1N[C@@H](SCC(=O)Nc2cccc(C(=O)O)c2)NC(=O)[C@@H]1Cc1ccccc1 214281913 CWZKCZFKHPDRNS-KPFBPEDLSA-N 413.499 2.307 0 1 HEAF NC[C@H](c1ccc(Cl)c(F)c1)N1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1 218672628 XJTDLSUUILSBSQ-MRXNPFEDSA-N 416.892 2.063 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@H](C)O 253776928 CNEADBPJIPHAPD-DPVUGJMOSA-N 403.475 2.060 0 1 HEAF Nc1ncc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2n1 586944529 UPCBTSHEVAXPFV-UHFFFAOYSA-N 400.489 2.185 0 1 HEAF CCOC(=O)C1=CN(C)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587591465 FKYCXDWFYLWKMI-GCJKJVERSA-N 409.394 2.402 0 1 HEAF COc1ccc2c(c1)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(O)(O)C2=O 587822425 NZWVSJGJCMLGSS-YYSFKGJASA-N 422.250 2.252 0 1 HEAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12NCCc1nc3ccccn3c12 962983562 LKFWTZPWELDJBA-FQEVSTJZSA-N 409.833 2.206 0 1 HEAF Cc1c(O)ccc2c1[C@@]1(C=C(Nc3nn[nH]n3)C[C@@H](CC(C)C)C1)N[C@H](C(=O)O)C2 963491385 NAUOCWWNVGBVNQ-ZQWRNJAYSA-N 412.494 2.460 0 1 HEAF CCCOC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1 1857566807 VAZNIPWGEVNHPI-UHFFFAOYSA-N 408.436 2.106 0 1 HEAF COC(=O)c1cc(S(=O)(=O)NCC2CCN(CCc3cccs3)CC2)c[nH]1 7007047 BZKLQYSZLPZPKR-UHFFFAOYSA-N 411.549 2.096 0 3 HEAF Cc1noc(C)c1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccccc1Cl 61908546 WYRSEGHBNGCBOQ-QGZVFWFLSA-N 411.867 2.055 0 3 HEAF CC(C)N1CCC(N2CCN(Cc3ccc4nsnc4c3)C[C@H]2CCO)CC1 104437605 OKRKSQRVMYZLCH-LJQANCHMSA-N 403.596 2.433 0 3 HEAF CC(=O)OC[C@]12C(=O)C[C@](C)(O)[C@](C)(CCc3ccoc3)[C@@H]1[C@H](O)CC[C@@]21CO1 13457955 LCWNGSXRFMOZDK-ORGZWQDUSA-N 406.475 2.032 0 1 HEAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3C(=O)OC[C@H]32)OCO4)cc(OC)c1O 27406269 VIJZKVCQXKWPCV-JHQYFNNDSA-N 400.383 2.106 0 1 HEAF Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2C)c1F 28466396 BHQZGGSZRHDQFZ-UHFFFAOYSA-N 407.402 2.253 0 1 HEAF COCCN(CCOC)c1nc(C)nc2c(-c3cnc(OC)cc3C)c(C)nn12 40939690 JNAMLMNOTORVAX-UHFFFAOYSA-N 400.483 2.219 0 1 HEAF CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)(F)F)nc1)CC2 95587582 BUGSLBZKFVTYIA-UHFFFAOYSA-N 418.448 2.032 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CC1)O2 95702160 SIJPZQDRGHZOCT-JNSFROBPSA-N 401.507 2.203 0 1 HEAF O=C(C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccccc1 95907066 PYJWGHAHNKBDFY-VAMGGRTRSA-N 403.523 2.233 0 1 HEAF N[C@H](CCC(=O)n1c(OCc2ccccc2Cl)nc2ccccc2c1=O)C(=O)O 103194755 SVMWSDNUTWEJFL-OAHLLOKOSA-N 415.833 2.461 0 1 HEAF c1cc(-c2nc3c(N4CCOCC4)nc(N4CCOCC4)nc3[nH]2)c2cc[nH]c2c1 143965017 IEEZPCDISDDNHG-UHFFFAOYSA-N 405.462 2.174 0 1 HEAF NC(=O)c1cc(-c2cnn(CCO)c2)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 144879885 WTWHDAHEUGJYOK-IBGZPJMESA-N 403.360 2.420 0 1 HEAF COc1ncccc1-c1cccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)c1 147799001 FKEBLYCNBLWJQH-UHFFFAOYSA-N 419.484 2.205 0 1 HEAF CN1CCCN(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 223905344 DTOGAAZISDKJFP-HNNXBMFYSA-N 409.458 2.316 0 1 HEAF Nc1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1N 586942694 OYQKUCMQSWCXKD-UHFFFAOYSA-N 402.299 2.030 0 1 HEAF CNC(=O)c1nc[nH]c1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658873 VWHBRSXQDBTDAK-UHFFFAOYSA-N 409.352 2.113 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2ccnn2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755584 AZHXCTMPJQUAKQ-YPMLDQLKSA-N 424.270 2.497 0 1 HEAF C[C@@H]1N[C@H](C2CCC(CCCCC[C@H](O)CC(=O)O)CC2)[C@@H](N2CC=NC2)C[C@H]1O 2356842720 MXMOXBXZSDJSGJ-IIOTZKCHSA-N 423.598 2.403 0 1 HEAF COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356857252 BOZZRAKXOZMHJF-UHFFFAOYSA-N 408.478 2.349 0 1 HEAF C/C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1 13478682 WMLSUDJRWSISOE-AIEVKCCJSA-N 410.474 2.117 0 3 HEAF CCN1C(=O)c2cc(OC)c(OC)cc2C(=O)[C@]12OC(=O)c1cc3c(cc12)OCO3 1862759 AUGIDXDODPAEIQ-NRFANRHFSA-N 411.366 2.114 0 1 HEAF CC(C)C[C@H](NP(=O)(O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O 28256133 RGBJIKYRFMBDCB-IRXDYDNUSA-N 408.391 2.049 0 1 HEAF in-vivo CCO[C@@H]1CC[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 28755449 KYJDIEHLKHQFIJ-LPEGADGLSA-N 424.563 2.240 0 1 HEAF CCN(CC)C(=S)SCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O 40863901 XOJYZZRSGFNTSJ-CQSZACIVSA-N 419.528 2.118 0 1 HEAF O=C(O)CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 59505099 YWMBAFXJBPUREQ-UHFFFAOYSA-N 417.437 2.161 0 1 HEAF N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1 72105412 NASCAWUSOSJBJH-GOSISDBHSA-N 407.848 2.473 0 1 HEAF in-vitro Cc1ccc(NC(=O)C(=O)N[C@H](c2nc(C)c(CO)s2)[C@@H]2CCCCN2)cc1F 84707001 IPFRGMSKCHSGJB-RDJZCZTQSA-N 420.510 2.329 0 1 HEAF CC(C)NC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)Cc1ccccc1)C2 95794697 QHJIPVCYXAQFBO-RBBKRZOGSA-N 407.514 2.388 0 1 HEAF CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C2 169366136 GYQNKVOVVAGQQY-NOQVZLDJSA-N 402.491 2.404 0 1 HEAF O=C(c1ccc2nc(CCOCc3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587566733 XWTLTAOIQAMHSU-UHFFFAOYSA-N 408.502 2.072 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)n(C)c(=O)n(C)c2=O)N1 587708113 XWIOKGLJPPGONY-UHLUBPPHSA-N 416.678 2.263 0 1 HEAF CCOC(=O)C[C@H](C[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32)C(=O)OCC 963039558 YGVUFHBORSLUTG-DOQJBMMISA-N 402.491 2.478 0 1 HEAF Cn1c([C@](O)(c2ccccc2)c2ncccc2F)nc2ccc(S(N)(=O)=O)cc21 1857620760 ABAWIALWIJMLDY-FQEVSTJZSA-N 412.446 2.039 0 1 HEAF COc1ccc(CN[C@@H]2C[C@H](O)[C@@H](CO)[C@H]2Cc2ccnc(-c3cccnc3)n2)cc1 2356304982 JKFJTWWPPWVLKA-ACESQOTJSA-N 420.513 2.237 0 1 HEAF CNC(=N)N1C=CC[C@@]2(C1)[C@H]1CC[C@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356385345 YAXLMSDSGKIFEE-BJVDKEIBSA-N 413.518 2.422 0 1 HEAF CCCNC(=O)N[C@H]1CCC[C@@H](C(=O)NCc2ccc(OC)cc2)CC(=O)N(C)C1 2356638206 VPEAEEXLRBYTGB-MSOLQXFVSA-N 418.538 2.038 0 1 HEAF O=C(CCNS(=O)(=O)c1cccc2nonc12)N[C@@H]1CCCc2ccccc21 2457743 SMJPTEVNGAUPAF-OAHLLOKOSA-N 400.460 2.085 0 3 HEAF Cc1ccc2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(O)nc2c1 8617354 GNLUMNUWMHGOMG-UHFFFAOYSA-N 422.464 2.417 0 3 HEAF O=C(Cn1cncn1)N1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12111765 VMDQQGMDSIWUKY-OAHLLOKOSA-N 401.898 2.018 0 1 HEAF NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818250 XAXUXVNWAUEYTR-LBPRGKRZSA-N 402.863 2.056 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CC(=O)OC)c2cc3ccccc3nc2-1 29393986 BLQPIZMRZQSEJZ-HXOBKFHXSA-N 420.421 2.184 0 1 HEAF CN(C)c1cccc2c(S(=O)(=O)Oc3cc(N)nc(SCCN)n3)cccc12 43010375 BPWJQTXHHBDXTQ-UHFFFAOYSA-N 419.532 2.097 0 1 HEAF O=C(Nc1nccc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)n1)c1ccc(F)cc1 82157979 USSJYZZQLCSXBS-UHFFFAOYSA-N 420.448 2.228 0 1 HEAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnc2cnc(N(C)CCN(C)C)nc12 148186838 CPHGHLJNGKDMAK-UHFFFAOYSA-N 420.521 2.362 0 1 HEAF Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1cccnc1 169724673 WOEYYXZMKCKIOZ-UHFFFAOYSA-N 413.377 2.390 0 1 HEAF CNS(=O)(=O)N1CCC(c2nc3c(Cl)c(Br)cnc3[nH]2)CC1 586954198 CFUKCUZHTZJKEV-UHFFFAOYSA-N 408.709 2.017 0 1 HEAF O=S(=O)(c1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c1)N1CCOCC1 587173691 GQKLALHSCPAIQM-GOSISDBHSA-N 403.435 2.399 0 1 HEAF CC(C)NC(=O)NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O 2356319475 ITWQMAASQWYHKA-HOJAQTOUSA-N 403.479 2.412 0 1 HEAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccc(Cl)cc2)n1 2356747966 JTJSLBIBIMTWLE-MTQWCTHYSA-N 405.926 2.009 0 1 HEAF CC(=O)Nc1ccc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(C)CC3)C2)cc1 20914927 OPLLWXKWRGRSTL-GOSISDBHSA-N 400.523 2.051 0 1 HEAF CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCS(=O)(=O)CC4)cc3c2)CC1 40974583 WBHAOCOEICCUDM-UHFFFAOYSA-N 419.547 2.290 0 1 HEAF CCNC[C@@](O)(CC[C@H](CO)CCCCCC[C@@H]1CC[C@@H](O)[C@H](C)N1)CC(=O)O 85488241 OQUVQAXDPRPZHE-SXEONFLVSA-N 416.603 2.032 0 1 HEAF biogenic,in-vitro COc1cc(OC)nc([C@H](O)c2cc(Cl)ccc2NS(=O)(=O)C(F)F)n1 103176319 SUVOKNGAUUYRBI-GFCCVEGCSA-N 409.798 2.193 0 1 HEAF O=C(N[C@H](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)O)OCc1ccccc1 587204174 VJDOHMUOVWPZTI-SNVBAGLBSA-N 409.324 2.245 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(C(=O)NCCC(=O)O)Oc3ccccc31)O2 587388056 VEMIABDSEOFRNH-QFIPXVFZSA-N 408.410 2.305 0 1 HEAF COc1ccc2c(c1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(O)(O)C2=O 587821472 IJUHCBNLESEWRN-NIVTXAMTSA-N 422.250 2.252 0 1 HEAF Cc1c(O)ccc2c1[C@H](c1c(Cl)nc(N)nc1N1CCCC1)N[C@H](C(=O)O)C2 963474850 XKBIGCGVJLJONV-XHDPSFHLSA-N 403.870 2.015 0 1 HEAF O=C(O)C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@H]1Cc1nc2cnccc2[nH]1 2356305950 VOHYUYLPTPWBHC-LSDHHAIUSA-N 414.487 2.302 0 1 HEAF COc1cccc(OCc2cc(C(=O)N3CCNC(=O)[C@H]3Cc3ccccc3)no2)c1 11999451 QDKPHVOIZWGPNZ-OAQYLSRUSA-N 421.453 2.446 0 3 HEAF OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(NCc4ccco4)ncnc32)O1 61925551 GXXPAXXSGQBMMQ-RBUKOAKNSA-N 420.473 2.423 0 3 HEAF CN(CCO)C(=O)c1cn([C@@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)C2)nn1 12079589 QAGAOYKBPJMQET-MRXNPFEDSA-N 411.428 2.198 0 1 HEAF O=C1N[C@@H](Cc2ccccc2)C2(CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28761406 HHFUTEBXXPDIDD-COPCDDAFSA-N 424.497 2.373 0 1 HEAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1CC1CC1 95879023 IZHGRTXLHBWWIG-MMKMLUHNSA-N 412.461 2.201 0 1 HEAF CCCCOC(=O)[C@H](CC(C)C)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1 103176746 OCDCDNLYDPKQQN-AWEZNQCLSA-N 402.517 2.120 0 1 HEAF Cn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O 115625382 QFSGJMSHGIWBNE-INIZCTEOSA-N 419.529 2.281 0 1 HEAF CCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(C)cnc13)C2=O 205419457 KWIDUSGNVNEOLB-AWEZNQCLSA-N 419.489 2.175 0 1 HEAF CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)NC)c2ncccc23)CC1 207525087 ZIXYMMYKROQVQH-UHFFFAOYSA-N 415.538 2.443 0 1 HEAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c[nH]c(=N)[nH]c-2n1 586939167 YJPNJAFTVAPBBR-LBPRGKRZSA-N 406.537 2.107 0 1 HEAF CN(Cc1nc2nc(Br)c[nH]c-2n1)S(=O)(=O)c1ccc(F)cc1 587169307 AZLNQUFLIBOGIZ-UHFFFAOYSA-N 400.233 2.027 0 1 HEAF CC(=O)Nc1nc(N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2nc[nH]c2n1 653878833 WZJSVVIZIDLXGZ-NSHDSACASA-N 420.470 2.165 0 1 HEAF NCc1cc(Oc2cccc(C(=O)NC[C@@H]3CCC(=O)N3)c2)nc(C(F)(F)F)c1 1857616595 ISXSUKUXUPLGTD-ZDUSSCGKSA-N 408.380 2.360 0 1 HEAF CCOC(=O)[C@H]1CCCN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1 6797395 BBDSOXZZMHZUOR-INIZCTEOSA-N 410.474 2.231 0 3 HEAF CN(CC(=O)N[C@H]1CCCCNC1=O)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085677 CUARIORYIPZZPV-SFHVURJKSA-N 420.469 2.352 0 1 HEAF O=C(/C=C/c1ccc(OCCCCO[N+](=O)[O-])c(O)c1)OCCCCO[N+](=O)[O-] 84689911 CBDHLNGOKYREPT-SOFGYWHQSA-N 414.367 2.304 0 1 HEAF CCCNC(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@H]1CO 95677948 BSYBIQMXMHXRRQ-SCTDSRPQSA-N 405.474 2.092 0 1 HEAF C[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2ccc(Cl)cc2c1=O 101678549 DPSLKYQOETTZFD-ONGXBYRLSA-N 406.829 2.230 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(Cl)cn4)nc23)N1 205051225 RIYJQRFJTNKYLK-XGICHPGQSA-N 410.825 2.276 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)/C=C/c2ccccc2OCC)C1 299876495 FUTLOPBQPVSQSW-TXSUFCNWSA-N 418.534 2.382 0 1 HEAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCO)nc1-2 586894398 COTDECSLATYBDR-UHFFFAOYSA-N 404.409 2.021 0 1 HEAF CCOC(=O)Cc1ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1 586941809 BWXJRHNKVISBSS-UHFFFAOYSA-N 422.894 2.238 0 1 HEAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)N[C@@H]1CCS(=O)(=O)C1 587863475 AHWPTMMOWIHXCS-SNVBAGLBSA-N 403.382 2.322 0 1 HEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[C@H]1CCS(=O)(=O)C1 587869618 NQDTXZWCRWPMNP-SNVBAGLBSA-N 403.382 2.438 0 1 HEAF CCOc1n[nH]c2cc(NC(=O)N[C@@H](C(=O)N(C)C)c3ccc(F)cc3)ncc12 1772579683 ABUGBYHSTAYBEX-MRXNPFEDSA-N 400.414 2.447 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1cccs1 61928816 ZMSDGLMOQFAGNI-QGZVFWFLSA-N 412.920 2.440 0 3 HEAF CCCCCCN1CCS(=O)(=O)N(Cc2ccc(OC)cc2)[C@H](C(=O)OC)C1 96020354 AIIBRBYHZKLFST-IBGZPJMESA-N 412.552 2.265 0 3 HEAF CCCNC(=O)CC[C@H](NS(=O)(=O)c1cc(C)ccc1Cl)C(=O)NCCC 40900484 PFOSGCCETGIFMO-HNNXBMFYSA-N 417.959 2.128 0 1 HEAF CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206908 FYQUJNHJXDLQSU-KRWDZBQOSA-N 423.448 2.295 0 1 HEAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)/C=C/c2ccccc2OCC)C1 82219460 FUTLOPBQPVSQSW-WEHQDWITSA-N 418.534 2.382 0 1 HEAF CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CCN1CCN(c2ccccc2)CC1 84723748 UPZYHZOAFGHENY-JOCHJYFZSA-N 406.530 2.245 0 1 HEAF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899686 REWDXWDTTIUYLK-WELBPKCISA-N 402.491 2.336 0 1 HEAF COCCOc1cnc(C(=O)Nc2cccc([C@@]3(C)CCSC(N)=N3)c2)cn1 146638868 RJVJNKJJGQFNQK-LJQANCHMSA-N 401.492 2.421 0 1 HEAF Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3nn(C)c4ccccc34)nn(C)c2=O)cn1 217653884 IKXWASVOIIOHNI-WBVHZDCISA-N 419.489 2.195 0 1 HEAF O=C(O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 299832040 JQCPZQKMFFCHNK-XWTMOSNGSA-N 422.503 2.114 0 1 HEAF COC(=O)[C@]1(CC(=O)c2ccn(C)n2)N[C@H](C)Cc2cc(Br)c(F)cc21 587765308 SLFNSGGYNBROMB-MLCYQJTMSA-N 424.270 2.497 0 1 HEAF CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Nc2cccc3ccccc23)[C@@H]1OC(C)=O 653799688 QMTGRASTXVJGRR-PLACYPQZSA-N 401.415 2.403 0 1 HEAF O=C1N(Cc2ccc(F)cc2)C[C@@H]2CN(S(=O)(=O)Cc3ccccc3)CCN12 2356420290 VEOGIKQVLVSYSD-LJQANCHMSA-N 403.479 2.278 0 1 HEAF CCNC(=O)NC[C@@H]1O[C@@H](Cc2cc(CN(C)Cc3ccccc3)on2)CC[C@H]1O 2356682693 QHMWPJIUIBKBLC-NRSPTQNISA-N 416.522 2.077 0 1 HEAF CN(C(=O)CCCOc1ccc2c(c1)CN1C(=NC(=O)[C@H]1CO)N2)C1CCCCC1 26942705 JQNRKOGJYNZONP-LJQANCHMSA-N 414.506 2.121 0 1 HEAF COc1cc2ncnc(N3CCN(CC(=O)N(C)c4ccccc4)CC3)c2cc1OC 28824577 LXDUHHAIMOHGDE-UHFFFAOYSA-N 421.501 2.432 0 1 HEAF CC(=O)N[C@@H]1CC[C@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H]1CO 95906532 LQOUMAMZVDSZDN-OAGGEKHMSA-N 403.401 2.262 0 1 HEAF C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101760760 JIRQRODZGVGFKO-XLSPSMHOSA-N 405.564 2.177 0 1 HEAF CN(Cc1cccc(-c2cnc(N3CCC(CCC(=O)O)CC3)nc2)c1)C(=O)CN 143001258 BYKCVBDHVUZGRP-UHFFFAOYSA-N 411.506 2.142 0 1 HEAF CCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)[C@@H](C)O)nc(CO)c12 210463530 NNMNOBUGPPPRIX-BMLIUANNSA-N 403.414 2.232 0 1 HEAF NC(=O)c1cc(-c2cn[nH]c2)c2ccc(CN3CCO[C@H](C(F)(F)F)C3)cc2n1 221609862 CICUFFDWOJXMLM-KRWDZBQOSA-N 405.380 2.487 0 1 HEAF CCNc1nc(C)c2cc(-c3cnc(OC)nc3)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 261159795 QPIXMJZVIJYFKU-SHTZXODSSA-N 410.478 2.473 0 1 HEAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1 586945827 BXPYNLBLSXYEOI-CYBMUJFWSA-N 401.444 2.416 0 1 HEAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586946489 LKIAAXBAXVUMBM-HNNXBMFYSA-N 415.471 2.474 0 1 HEAF CC[C@H](C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 11592799 TUZYXOIXSAXUGO-CNOGHWMUSA-N 424.534 2.440 0 1 HEAF CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=C(c2ccccc2)C1=O 29394974 LCSVPHQXHLYQJW-UHFFFAOYSA-N 406.320 2.451 0 1 HEAF Cc1oncc1S(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN(C)Cc1ccccc1 43526802 FAYUYRBVUPQFRF-HSALFYBXSA-N 418.563 2.104 0 1 HEAF biogenic Nn1c(SCC(=O)O)nnc1-c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 53314285 RECAHXVRYHXMLU-UHFFFAOYSA-N 424.891 2.322 0 1 HEAF OCCc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1 103242933 QRFRAKBWRNDXNA-UHFFFAOYSA-N 408.481 2.368 0 1 HEAF CC[C@H](CO)CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21 103280960 BKGMLDWYYDGFPT-ZDUSSCGKSA-N 415.494 2.434 0 1 HEAF Cc1cccc(C)c1CNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205032537 GNBPGHFCDDKBGH-PXNMLYILSA-N 418.461 2.108 0 1 HEAF CC[C@@]1(/C=C(\O)C(=O)OC)CCCN2CC[C@]3(C(=O)Nc4cc(OC)c(O)cc43)[C@@H]21 238741688 VSRDFIMERYCSAX-NLPWEGJLSA-N 416.474 2.470 0 1 HEAF CC[C@@]1(O)CC[C@@]2(CO1)[C@@H]1CCC3=C4[C@H](C[C@@H]3O)[C@H](C(=O)OC)C[C@@]42CN(C)C1 238747608 JQSUAFILVQFOIV-AEYAFFKOSA-N 405.535 2.094 0 1 HEAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4cn[nH]c4c3)CC1)C2 261111409 ICJGRPYYZPVLKF-UHFFFAOYSA-N 406.490 2.475 0 1 HEAF CCCc1sc(N)nc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587012612 DDZOZFQLTVWQBV-UHFFFAOYSA-N 407.521 2.242 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)O2 587408891 JNHULTCZRJIWDL-IBGZPJMESA-N 402.472 2.305 0 1 HEAF O=C(N[C@@H]1CCc2cccnc21)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1 1857620364 JXSKPMRFADYUSL-HXUWFJFHSA-N 415.501 2.404 0 1 HEAF Cc1noc(C)c1S(=O)(=O)N1CCOC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1 2356287617 MPBLLJCVNRLGNP-ZDUSSCGKSA-N 421.397 2.174 0 1 HEAF C[S@@](=O)c1ccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1 13860750 IYUCTKUBAPORMB-NDEPHWFRSA-N 413.480 2.419 0 1 HEAF Cc1cc(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@@H](O)[C@@H](CO)[C@@]23O)c(O)cc1O 14680833 XAJFXYLALLZDAD-KNVZDSEASA-N 420.502 2.108 0 1 HEAF endogenous,in-man O=C1N[C@@H]2C=CC=C[C@@H]2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 28477996 VZMAEEDRASNOIM-IAEXBKMXSA-N 400.485 2.480 0 1 HEAF COc1cc(C2=NN(C(N)=S)[C@@H](c3ccc(O)cc3)C2)ccc1OCC(=O)O 28713511 CVOMNGLOMXFLLS-OAHLLOKOSA-N 401.444 2.259 0 1 HEAF COc1ccc2cc([C@@H](C)C(=O)OCCOC(=O)CN3CCOCC3)ccc2c1 29318493 FFWGHEZSBSOVRZ-MRXNPFEDSA-N 401.459 2.371 0 1 HEAF O=C(O)C(=O)N[C@H](Cc1ccc(OC(=O)c2cc3ccccc3s2)cc1)C(=O)O 45368629 QVYCXUIFJSUMEH-CQSZACIVSA-N 413.407 2.317 0 1 HEAF COc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)cc1 58602580 BUTWWXNHFLXIMN-UHFFFAOYSA-N 424.501 2.173 0 1 HEAF NC(=O)c1c(-c2ccccc2)[nH]c(-c2ccnc(N)n2)c1I 64528051 ZFUUZACDRUZMSC-UHFFFAOYSA-N 405.199 2.424 0 1 HEAF CCC[C@H](O)[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 253837507 BJDOEQCQNLBDBQ-JRKXQAPFSA-N 403.475 2.060 0 1 HEAF CC1=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)C[C@H](O)[C@@H](O)[C@@H](O)CC1 299806745 PLGNVFSTPJUFKJ-VEJQBVKQSA-N 419.562 2.128 0 1 HEAF C[C@H]1CN(Cc2cncc(F)c2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772571113 AUYUYYDAEJBNSE-SUMWQHHRSA-N 412.469 2.081 0 1 HEAF Cc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2)c1 95565996 MGTWCAHQXAJVND-SFTDATJTSA-N 420.513 2.302 0 3 HEAF COC(=O)c1ccccc1NC(=O)C1=CC2=N[C@@H](C(F)F)C[C@@H](C(F)F)N2N1 104013131 CTUFDZBTPAQZKL-PWSUYJOCSA-N 400.332 2.185 0 3 HEAF CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCO[C@@H](CF)C5)c1c4n23 3775611 PHYLUFIYANLQSE-JTQLQIEISA-N 421.425 2.476 0 1 HEAF CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccncc4)c[nH]c3=O)cc2)CC1 22935300 MGEAZGCEEMEQLI-UHFFFAOYSA-N 403.486 2.437 0 1 HEAF N#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)c1 36368690 YJCRPQUEEXZXCD-KOUHRCEDSA-N 403.442 2.345 0 1 HEAF biogenic NC[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 36401963 IIGLRDXPHGSLIV-JTQLQIEISA-N 418.375 2.286 0 1 HEAF COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2cc3ccccc3[nH]2)CC1 66136704 HUNDNZUNCNQCRK-IBGZPJMESA-N 422.529 2.480 0 1 HEAF CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2F)CC(C)(C)N1[O] 101454675 UQGWOFDJDGGYOF-UHFFFAOYSA-N 403.525 2.127 0 1 HEAF COc1ccc(N2C(=O)[C@@H]3CN(C)[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 102931001 SNEGIQLJKVTKGA-SOIKWTOOSA-N 411.845 2.247 0 1 HEAF COCCNc1nc(-c2ccc(N3CCO[C@H](C)C3)cc2)cc2ncn(C)c(=O)c12 115624060 QUAKMLDDXYVWFX-OAHLLOKOSA-N 409.490 2.279 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc(Cl)c2)CC1 195106981 KQONSXLQFOLHMD-RGCFKVTRSA-N 401.894 2.201 0 1 HEAF O=C(NC[C@@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1)[C@H]1COc2ncccc21 205626936 XXWWSCLZNBOIMM-HOTGVXAUSA-N 422.407 2.161 0 1 HEAF CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2[C@]2(COC(N)=N2)C12COC2 207151241 FSJTVQBTRXXXMC-OAQYLSRUSA-N 412.421 2.201 0 1 HEAF CC[C@@H](C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]2(O)CC[C@H](OC(C)=O)[C@H](C)[C@@]12C 238731035 PYWWYMODOVTHRW-AQWRCNHZSA-N 424.490 2.009 0 1 HEAF COc1cc(Br)c([C@H](N)c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1OC 586974599 FBCMXBTYZACUDL-VIFPVBQESA-N 413.663 2.198 0 1 HEAF CCC(=O)Nc1nn2c(=O)cc(-c3ccc4nn[nH]c4c3)[nH]c2c1-c1ccccn1 653663525 JJTKLDKBRRPDLK-UHFFFAOYSA-N 400.402 2.371 0 1 HEAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cn2nnc(C(=O)OC)c2C(=O)OC)N1 962946651 IFMSSSNZLXPENR-XUSGNXJCSA-N 411.462 2.172 0 1 HEAF NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1ncc(CO)s1 1857611003 HSHRFJIDBGHTKO-AWEZNQCLSA-N 411.409 2.474 0 1 HEAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@@H](c3ccccc3C)O2)cc1 1857638621 XOTPLGMHVVZMNI-LJQANCHMSA-N 401.444 2.059 0 1 HEAF COc1ccc2c(c1O)N(C(C)=O)[C@@H]1[C@H]3CO[C@@H](C)C4=CN(C)CC[C@]21C(=O)C[C@H]43 2356463369 YBZBDOKOKXHVDG-LNRZCYOWSA-N 412.486 2.217 0 1 HEAF O=C(CSc1ccccc1F)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 13004670 GYBUBQYXQLHVQW-UHFFFAOYSA-N 406.435 2.039 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2c(F)ccc(C)c2F)C1 61903016 AUEAOHHDQOOHJV-GOSISDBHSA-N 402.463 2.372 0 3 HEAF C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1ccc(O)cc1 199214542 ZLCSQOZBOWRYDW-QFIPXVFZSA-N 421.457 2.219 0 3 HEAF COc1ccc(-n2c(Cn3nc(-c4ccc(C)cc4)n(N)c3=O)nnc2SC)cc1 43067584 ZIGVLYDSWRGQJY-UHFFFAOYSA-N 423.502 2.094 0 1 HEAF CNC[C@H]1OCCCC[C@H](C)Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95862006 XRGBJGDCXQTJDT-NWZZKEMCSA-N 407.555 2.284 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)Nc2ccccc2)O[C@H]1CO 95904653 SIFFKIXAGPELPO-ULQDDVLXSA-N 400.435 2.126 0 1 HEAF C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccncc3)n2)C[C@@H](N)[C@@H]1O 96177767 HJJCPVZAEJNRGD-CQURBHOASA-N 422.464 2.074 0 1 HEAF CN(C(=O)c1cnn(C)c1C(=O)NCCc1nc(-c2ccccc2)cn1C)C1CCC1 144088471 ZYNTUFHVDIFOKD-UHFFFAOYSA-N 420.517 2.418 0 1 HEAF O=C(Cc1nc(N2CCOCC2)cc(=O)n1-c1ccccc1)N1CCc2ccccc21 147079926 IUALSQPOYDCZRS-UHFFFAOYSA-N 416.481 2.201 0 1 HEAF O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]4CC[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 253696964 PJULOFHLHHETAD-OKAKVDCISA-N 423.561 2.046 0 1 HEAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587401916 ZQKZBDDTGIFBHH-LKBUQDJMSA-N 403.431 2.003 0 1 HEAF OC[C@@H]1[C@H](O)C[C@H](NCc2cccc(F)c2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356288738 JULXYSUPIXXGLL-CLAROIROSA-N 408.477 2.368 0 1 HEAF O=C(O)CCC(=O)O[C@@H]1CCCCCCCCC[C@@H](CO)OC(=O)C=C[C@H]1O 2356776288 VWUDIRRHACQVQE-GVDBMIGSSA-N 400.468 2.109 0 1 HEAF CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CC1 576971 PYIHLHCPGXRKMP-UHFFFAOYSA-N 416.478 2.443 0 1 HEAF COC(=O)c1cc([C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)ccc1O 26998316 NQYRSYDBGGSHBM-HXUWFJFHSA-N 411.458 2.192 0 1 HEAF C[C@@H]1C(=O)N[C@H](C(F)(F)F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28705340 RHGCBYSUEYSEIU-PWZJLYFZSA-N 411.346 2.032 0 1 HEAF CN1CCN(c2ccc(O)c([C@]3(O)C(=O)Nc4cc(C(F)(F)F)ccc43)c2)CC1 29251274 MWRGTESNEMESIR-IBGZPJMESA-N 407.392 2.351 0 1 HEAF COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCO)NC2 58590485 ONHCLCTUFDJBOB-HXUWFJFHSA-N 408.458 2.109 0 1 HEAF Nc1nc(Nc2ccc([C@H](O)CCCN3CCOCC3)cc2)nn1-c1ccccn1 72140870 JNROOHWIIJBSJF-GOSISDBHSA-N 409.494 2.134 0 1 HEAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCOCCN(C)C)cs1 82069242 RDNDPHATVKBKMW-KRWDZBQOSA-N 419.547 2.168 0 1 HEAF Cc1ccc(NC(=O)C(=O)N[C@H](c2nc(C)c(CO)s2)[C@H]2CCCCN2)cc1F 84707005 IPFRGMSKCHSGJB-WBVHZDCISA-N 420.510 2.329 0 1 HEAF O=C(N[C@H]1CCC[C@H](C(=O)NN2CCOCC2)C1)NC12CC3CC(CC(C3)C1)C2 84758560 JHWIVUUPPUBZQX-DDNHJUOSSA-N 404.555 2.177 0 1 HEAF CCCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1 95676724 JUDGCNLDIJTAJU-IPELMVKDSA-N 405.474 2.490 0 1 HEAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccccc1Cl 95881232 OGOMYEBMIVJYTA-AFMUBRCDSA-N 415.921 2.192 0 1 HEAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1)NCc1cccc(F)c1 95906628 NHNXJUORNMSYKZ-HSALFYBXSA-N 413.449 2.338 0 1 HEAF CCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103148494 VAWNCIJCKPLDSQ-VESOFAMCSA-N 418.530 2.166 0 1 HEAF C[C@@H]1OC(=O)c2c(O)cc(NC3CC3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 201702705 VFMCQQVFELQCJS-JNRAKOHHSA-N 401.459 2.412 0 1 HEAF Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)nc2)cn1 223402761 RPOKTXALEDIUDU-UHFFFAOYSA-N 407.455 2.196 0 1 HEAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 586929863 HNYBIUIWUOHDCK-UHFFFAOYSA-N 401.423 2.423 0 1 HEAF Cc1c(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587030032 VZMOBPKURMLRRP-UHFFFAOYSA-N 401.473 2.360 0 1 HEAF O=S(=O)(c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1)N1CCOCC1 587060013 XYAVVLCJTMFZDM-QGZVFWFLSA-N 407.879 2.319 0 1 HEAF O=c1cc(CO)oc2cc3c(c(O)c12)C[C@H](O)[C@@](CO)(CC=Cc1ccccc1)O3 2356446939 SRIBZZUJAFWVFS-REWPJTCUSA-N 410.422 2.121 0 1 HEAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1 4373523 IGIIIGWLWPUEGP-NRFANRHFSA-N 414.550 2.357 0 3 HEAF Cc1cc2nc([C@H](O)[C@H](O)[C@@H](O)[C@H](O)c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C 17427099 YFQSCBVWSATFFE-WTGUMLROSA-N 410.474 2.162 0 1 HEAF CN(C[C@H](O)CO)c1c(Br)cccc1Nc1ncnc2ccncc12 29133432 OROVUHAFSDCYGD-NSHDSACASA-N 404.268 2.320 0 1 HEAF O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(O)cc1 29416638 OXMRLUJPNYHEIZ-SFHVURJKSA-N 412.442 2.430 0 1 HEAF Nc1nc(Nc2ccc([C@@H](O)CCCN3CCOCC3)cc2)nn1-c1ccccn1 72140871 JNROOHWIIJBSJF-SFHVURJKSA-N 409.494 2.134 0 1 HEAF CC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(C)cc2)cc1 72172230 LEENSVFZLOZONM-UHFFFAOYSA-N 403.442 2.357 0 1 HEAF O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccccc1 95907238 YYWVJIKCQJEWQE-AQNXPRMDSA-N 400.450 2.171 0 1 HEAF COC(=O)c1cccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)c1 115732575 BRVFGECVAWZHNJ-UHFFFAOYSA-N 423.429 2.292 0 1 HEAF COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3ccccc3c2=O)cc1OC 473170906 SLXUNWZZMWQWKL-UHFFFAOYSA-N 409.442 2.340 0 1 HEAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(O)nc(S)nc2[nH]1 586935932 JWYUSVUCHQLMKO-SNVBAGLBSA-N 411.534 2.120 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(S(=O)(=O)NCCC(=O)O)c1)O2 587409929 ODFVXFYDKDOJTB-HXUWFJFHSA-N 418.471 2.211 0 1 HEAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)c1ccccc1)NCCc1c2c(C(C)C)nn1C 962922026 QAJFZJUMRALTNL-MBSDFSHPSA-N 410.518 2.362 0 1 HEAF Cc1oc2cc(OC[C@@H](O)CSC(=S)N3CCOCC3)ccc2c(=O)c1C 1772604994 QXRJANABDDLCOZ-CQSZACIVSA-N 409.529 2.500 0 1 HEAF O=C(NC1CCCCC1)[C@@H]1c2ccccc2OCC(=O)N1CCCN1CCOCC1 199207521 RHJDEGPWKDNBGW-QFIPXVFZSA-N 415.534 2.120 0 3 HEAF CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O 29037356 IUHRTIPHEUHZTC-UHFFFAOYSA-N 417.429 2.390 0 1 HEAF Nc1ncnc2c1ncn2[C@H]1C[C@H](OC2Sc3ccccc3S2)[C@@H](CO)O1 33504700 GAEDELLTPZWITI-OPQQBVKSSA-N 403.489 2.255 0 1 HEAF COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CCN1C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C1=O)CC2 36383583 IGEZAFVOCVYQQE-KPAVLPNYSA-N 424.497 2.347 0 1 HEAF O=C(c1ccncc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccncc1 95893830 RKRWUYUMXYWOHN-HKBOAZHASA-N 400.438 2.106 0 1 HEAF O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@@H]3CCNC[C@H]3F)nc12 96270694 CDQXYOYHHLAARJ-SWLSCSKDSA-N 408.441 2.217 0 1 HEAF Cc1ccc(C)c(N2CCN([C@H]3CN(C(=O)NCCc4ccccc4)C[C@@H]3O)CC2)c1 96913772 URLODKLIBLCOQO-ZEQRLZLVSA-N 422.573 2.423 0 1 HEAF COc1ncc(-c2ccc3ncc4c(c3n2)n(C2CCN(C)CC2)c(=O)n4C)cn1 118529028 MZAXEMDPTLSROA-UHFFFAOYSA-N 405.462 2.016 0 1 HEAF C[C@@H](c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1)N1CC(Oc2ccc(F)cc2)C1 205455934 KZLPXQILQVHILX-ZDUSSCGKSA-N 413.453 2.275 0 1 HEAF CN(C)C(=O)[C@H](CC1CC1)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 207737260 IVTYTAZPUGYLOH-INIZCTEOSA-N 422.476 2.312 0 1 HEAF O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1 217122944 LAWDUEFJOJENIJ-HSZRJFAPSA-N 409.530 2.427 0 1 HEAF CCN(CC)C(=O)CN1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220216572 IGDYUHBVYHZKKR-UHFFFAOYSA-N 410.521 2.011 0 1 HEAF COc1cc2c3c(c1)O[C@H](c1ccc(S(=O)(=O)N4CCOCC4)cc1)[C@@H](C2)C3=O 587447767 FPAFKVBLIBEAFF-LAUBAEHRSA-N 415.467 2.205 0 1 HEAF N=C1NC(=N)N(OCCCOc2ccccc2Br)C2(CCOCC2)N1 1772588599 GLMYCXDONRGUOO-UHFFFAOYSA-N 412.288 2.021 0 1 HEAF CN(C)[C@@H]1CN(C(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)C[C@H]1O 1857611816 JWSIZPAOIFLWKM-HZPDHXFCSA-N 424.423 2.098 0 1 HEAF COc1ccc2nc3n(c2c1)[C@H](CNCc1ccc(S(C)(=O)=O)cc1)COC3 2356301546 BFTLRQDTWLUFHZ-OAHLLOKOSA-N 401.488 2.310 0 1 HEAF CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@H](C)S3)C1 15943336 AVVPEPGASSPUEV-STQMWFEESA-N 424.544 2.034 0 3 HEAF COC(=O)c1ccccc1NC(=O)CN1C(=O)[C@H]2CCCN2c2ncc(Cl)cc21 20465124 HQQWFUQUHBSMPQ-OAHLLOKOSA-N 414.849 2.476 0 3 HEAF NCCC[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 2022408 XFBQDLWPWBIYPS-UNMCSNQZSA-N 419.529 2.357 0 1 HEAF COc1cc2c(c(O)c1O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](CO)[C@H](CO)C2 14616597 AVFMPAFPHJHXPC-PMUMKWKESA-N 420.458 2.037 0 1 HEAF biogenic CN1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(-c3ccc(F)cc3)on2)CC1 15673306 YVYJYSLUBJUFPZ-ROUUACIJSA-N 400.498 2.413 0 1 HEAF biogenic COC(=N)c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 33505287 IDJSIHWAYVGRSY-SDBHATRESA-N 409.653 2.185 0 1 HEAF C=C(C)C(=O)O[C@H]1C[C@H](C)C2=CC(=O)[C@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 96901082 QGSLMVGRLUHZPH-XTNUZHGASA-N 402.399 2.056 0 1 HEAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)[C@@H]4CCCNC4)c3)ncnc12 114346873 KPCFWSWNBPMJIY-OAHLLOKOSA-N 404.474 2.279 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)nc(C)c1C 116824753 KRGGALGHGROXOM-IAGOWNOFSA-N 421.480 2.330 0 1 HEAF CNC(=O)CN(C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C 146469738 ZBZMGHDIAHPNPA-UHFFFAOYSA-N 410.465 2.312 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CC[C@H](C)O 169337635 CNEADBPJIPHAPD-JWSLWGCGSA-N 403.475 2.060 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 255253987 OJUZFZGYANUVTJ-KUDICNJHSA-N 408.535 2.224 0 1 HEAF O=C1c2cc(N3C[C@@H]4CNC[C@H]4C3)ccc2-c2ccc(N3C[C@@H]4CNC[C@H]4C3)cc21 261141588 NDNXZGNLCLMMAS-XSLAGTTESA-N 400.526 2.209 0 1 HEAF O=C(N[C@@H](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)C(=O)O)OCc1ccccc1 587204164 VJDOHMUOVWPZTI-JTQLQIEISA-N 409.324 2.245 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)n(C)c(=O)n(C)c2=O)N1 587703101 FRFWRLDKPBLDIW-UHLUBPPHSA-N 416.678 2.263 0 1 HEAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CC=C[C@]([C@H](C)OC(C)=O)(C1)[C@@H]23 2356404188 GFOLRCPJHAOOHC-VWPVRHJQSA-N 410.470 2.468 0 1 HEAF O=C(O)CCC(=O)O[C@@H]1CCCCCCCCC[C@H](CO)OC(=O)C=C[C@H]1O 2356776286 VWUDIRRHACQVQE-BRWVUGGUSA-N 400.468 2.109 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)CCc1ccccc1 61904111 XYOKPTAHVYOYGU-HXUWFJFHSA-N 404.463 2.254 0 3 HEAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NC)CC(C)(C)O2 2487203 CIOBUFFJKARNLK-AEFFLSMTSA-N 421.538 2.467 0 1 HEAF CC(=O)O[C@@H]1C[C@]2(CO2)[C@](O)(CCc2ccoc2)[C@@]23CCC[C@@](C)(C(=O)OC2)[C@H]13 13455817 DUHMVDDXUFLLRU-OUOFTWIQSA-N 404.459 2.397 0 1 HEAF biogenic CCCCC/C=C/[C@H](O)[C@H](O)/C=C/c1c(C[C@@H](O)C(C)(C)O)ccc(O)c1CO 15104242 YGAOKHUBSRHQKB-UIRKRIIXSA-N 408.535 2.430 0 1 HEAF COC[C@@H](N)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 28133541 CYYPRSPUIXHPCS-HNNXBMFYSA-N 406.914 2.296 0 1 HEAF O=C(C[C@@H]1CCCCN1c1ccnc(-n2ccnc2)n1)N=c1[nH]c2ccccc2[nH]1 36089230 KKOHDWOUQQFWIP-HNNXBMFYSA-N 402.462 2.348 0 1 HEAF COC(=O)[C@@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@H]23)O1 89469185 NFOOSFITMQFVND-BPCFOJMASA-N 409.486 2.257 0 1 HEAF O=C(c1ccccc1F)N1C[C@H]2O[C@H](CNS(=O)(=O)c3ccccc3)CC[C@H]21 95869207 FSHQULKONRCQCF-GDIGMMSISA-N 404.463 2.176 0 1 HEAF O=C(CCc1ccc2c(-c3ccccc3)cc(O)nc2n1)OCCN1CCNCC1 98084531 YOCGGOXVKLCFJK-UHFFFAOYSA-N 406.486 2.383 0 1 HEAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccs1 205025840 OOVSMCOQSSYNQR-PPLKPFPSSA-N 410.463 2.114 0 1 HEAF CN(CC(=O)O)c1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587571481 LHBBHMGHWZGXBN-FXAWDEMLSA-N 407.382 2.406 0 1 HEAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C[C@@H]1CNC(=O)C[C@H]1C2 963135738 FUACMWIIUQDOKZ-GCOBWHKUSA-N 407.492 2.131 0 1 HEAF O=C(c1cnn(-c2nc(=O)c3ccc(F)n3[nH]2)c1)N1CCC(CC(F)(F)F)CC1 1857615493 PYIIKRHJRRRMJC-UHFFFAOYSA-N 412.347 2.152 0 1 HEAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@@H]2[C@H]1C 2356313514 GDBIZSVVRVBMJM-YJBRMMPESA-N 420.550 2.486 0 1 HEAF C[C@@H]1C(=CC(=O)N(C)CCO)CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C(=O)[C@H](O)[C@]12C 2356727859 UBQXIXHBBSYXBR-VWMPUXCKSA-N 421.578 2.163 0 1 HEAF C[C@@H]1[C@H](O)C[C@H](N2CC=NC2)[C@@H]2C[C@H](CCCCCCC[C@@H](O)CC(=O)O)CCN21 2356875635 ZSHUWSGDGMPKOT-YGBDOONVSA-N 423.598 2.499 0 1 HEAF Cc1ccc(NC(=O)c2ncn(CCCN3CCN(c4ncccn4)CC3)n2)cc1C 61935996 AMUPERDRTXQQQD-UHFFFAOYSA-N 420.521 2.150 0 3 HEAF O=C(CCCn1cncn1)N1CCC[C@H](N2CCN(c3ccccc3F)CC2)C1 61969734 NSSYWWWEIDXMGH-SFHVURJKSA-N 400.502 2.011 0 3 HEAF CON(C)C(=O)c1nnc2c3ccccc3n(S(=O)(=O)c3ccc(C)cc3)c2n1 3965553 VEBJZSSPNWRZDG-UHFFFAOYSA-N 411.443 2.158 0 1 HEAF COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCNCC4)nc32)cc1 4238832 DNQNHMBKMMGDBJ-UHFFFAOYSA-N 414.469 2.261 0 1 HEAF CCOc1cc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)ccc1OC 4757851 JVDZCEQWICOZET-SFHVURJKSA-N 418.515 2.097 0 1 HEAF CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)cc1 20914921 OPLLWXKWRGRSTL-SFHVURJKSA-N 400.523 2.051 0 1 HEAF COc1cccc2c1CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2 34375577 XFWXNSGRFYLZFS-UHFFFAOYSA-N 416.445 2.341 0 1 HEAF O=C1O[C@@H](COC(=O)N2O[C@@H]3C=C[C@H]2C3)CN1c1ccc(N2CCOCC2)c(F)c1 45365702 QHHIXCZDVDHZTN-ARFHVFGLSA-N 419.409 2.068 0 1 HEAF C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 72123395 BEOOHAUYYYZCER-JTQLQIEISA-N 413.409 2.293 0 1 HEAF COc1cc(CNc2nc(N3CC[C@H](NC(C)=O)C3)ncc2C)cc(OC)c1OC 82204299 ILQZBNOHMXZPQC-INIZCTEOSA-N 415.494 2.138 0 1 HEAF O[C@@](Cc1cn(Cc2cccc(F)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84620149 VZJDWMIRYTVPMV-FQEVSTJZSA-N 414.391 2.466 0 1 HEAF CCCCOc1cc2c([nH]c(=O)c(=O)n2Cc2cccc(CN3CCCC3)c2)c(N)n1 96932451 KWRVYXMCXNZOPB-UHFFFAOYSA-N 423.517 2.490 0 1 HEAF Cc1nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc(C)c1C 116824755 KRGGALGHGROXOM-IRXDYDNUSA-N 421.480 2.330 0 1 HEAF CCOc1cccc(N2C[C@@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1 116826572 KAVQWULCDVOAIY-IAGOWNOFSA-N 404.474 2.269 0 1 HEAF CC(=O)N[C@H](C)c1ccc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cc1 143387651 FJEUFUMIWUJSHT-CXAGYDPISA-N 407.474 2.393 0 1 HEAF Cn1c(OCC(=O)c2ccc(Br)cc2)nc(-c2ccncn2)cc1=O 149419765 HLGJFFUUNXWONN-UHFFFAOYSA-N 401.220 2.262 0 1 HEAF CCOC(=O)/C=C1\CC[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C(=O)OC)[C@H]1C 200465863 QWUDKWAFDOSXKJ-YGWIDMMPSA-N 422.518 2.038 0 1 HEAF O=c1cc(N2CCc3[nH]nc(-c4ccnc(O)n4)c3C2)ccn1Cc1ccccc1 473089354 LADNPVGMMNNTKL-UHFFFAOYSA-N 400.442 2.345 0 1 HEAF N[C@H](Cc1ccc(I)cc1)c1nc2c(O)nc(S)nc2[nH]1 587185012 ILXMNSZVSSFYMS-MRVPVSSYSA-N 413.244 2.194 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587763386 YHUBKLKZNTWEGQ-IMQJOWEQSA-N 413.287 2.359 0 1 HEAF CCN(CC)S(=O)(=O)N1CCc2c(c(COc3cc(F)cc(F)c3)nn2C)C1 1857546325 ULKJRXZVUZQXCZ-UHFFFAOYSA-N 414.478 2.222 0 1 HEAF CO[C@]1(C)N(C=Cc2ccccc2)C(=O)C2=C[C@]3(C(=O)N(C)c4ccccc43)C(=O)N21 2356646799 PLQBGVIHNRFEKK-RPWUZVMVSA-N 415.449 2.460 0 1 HEAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](OCc4ccccc4)CO[C@H]32)cc1 2356842180 MLNVGVGMTLNMSV-IVAOSVALSA-N 407.474 2.330 0 1 HEAF O=C(CCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCN(c2ccccc2F)CC1 4192377 JFWTWFLXMALZCD-GQSCTRQFSA-N 411.477 2.062 0 1 HEAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3ccco3)C2)cc1 4547885 VEGJLOOJVJTCST-MOPGFXCFSA-N 414.502 2.486 0 1 HEAF O=C(NCCCN1CCCC1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=O)[nH]c2c1 28642433 NGGIMVUQGFBEKF-UHFFFAOYSA-N 410.449 2.034 0 1 HEAF O=S(=O)(C1=C(Cl)N[C@@H]2SC=CN12)c1cn([C@H]2CCNC2)c2ncccc12 55646903 JLAWXYIPKGMPKY-QFYYESIMSA-N 409.924 2.117 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CN(Cc2cccnc2)C1 95796040 VQUBTVFLGNYXNF-OAQYLSRUSA-N 420.513 2.231 0 1 HEAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1 586921342 GWXFENWKDLDVQT-UHFFFAOYSA-N 407.517 2.198 0 1 HEAF C[C@]1(C=C(C(F)(F)F)C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963225493 VBPYOHCTENVTFB-YHAQOWFVSA-N 422.329 2.434 0 1 HEAF O=C(c1cn(-c2nc(=O)c3cccn3[nH]2)nc1Cl)N1CCC(C(F)(F)F)CC1 1857619913 CJAFGDUECQVPOP-UHFFFAOYSA-N 414.775 2.276 0 1 HEAF Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(=N)[nH]2)c(Br)c1Br 1857753506 XRTRMGKJUIMSKZ-NSCUHMNNSA-N 403.078 2.427 0 1 HEAF COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4cncc(F)c4)nn23)c1 1857755655 FDKVWSDRZJCVGJ-UHFFFAOYSA-N 413.434 2.418 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C[C@@H](CO)C(=O)C[C@H]1OC2=O 2356714732 IIDOCTWLIASAJW-WFMWALPXSA-N 410.507 2.436 0 1 HEAF CC(C)(C)n1nnnc1[C@H](C1CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72139211 VXCWUGAUSNZIFM-SFHVURJKSA-N 409.538 2.308 0 3 HEAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1 3834145 DYVVYNBTJZDSBC-IBGZPJMESA-N 411.483 2.186 0 1 HEAF O=C(NC[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 13739783 WJBDCKCHOPXOKC-CYBMUJFWSA-N 415.247 2.371 0 1 HEAF O=C1CSc2cc(OC[C@@H](O)CN3CCN(c4ccc(F)cc4)CC3)ccc2N1 27524689 ASDLXXUOHBNMMC-KRWDZBQOSA-N 417.506 2.432 0 1 HEAF C/C=C/C=C/C=C/[C@@H](O)C[C@H](OP(=O)(O)O)[C@](C)(O)/C=C/[C@@H]1CC=CC(=O)O1 33918352 MQLGXVOINDPKQT-FVWKXXOYSA-N 414.391 2.083 0 1 HEAF in-vitro NC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1 64448117 SFXVGEVDZHCCEH-UHFFFAOYSA-N 412.405 2.234 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@H]2O[C@@]34CCCN1[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4 70454849 WAULTDWQPCNZBI-GQNVXEHFSA-N 405.491 2.451 0 1 HEAF biogenic,in-vitro O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccn1 73196891 KFNXSASJRFOSHL-UHFFFAOYSA-N 415.452 2.232 0 1 HEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(CCc2ccccc2)C1)C1CCCCC1 82150870 YEYRAODZSYSNEM-NYVOZVTQSA-N 414.594 2.093 0 1 HEAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCN(c2ccccc2)CC1 84723743 UPZYHZOAFGHENY-QFIPXVFZSA-N 406.530 2.245 0 1 HEAF O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1 95903390 HLEVUUGCLHHQOW-VAMGGRTRSA-N 419.497 2.148 0 1 HEAF Cc1n[nH]c(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccncc3)cc2s1 114398095 BPOYLASJFDENBE-UHFFFAOYSA-N 400.489 2.451 0 1 HEAF NC1=N[C@@](CF)(c2cccc(NC(=O)c3ccc(Br)cn3)n2)COC1 143063211 HBAGGGIQIJILPN-MRXNPFEDSA-N 408.231 2.044 0 1 HEAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCn2cccc2)C[C@H]1OC 169026530 BESRCGRINPRVRC-PKOBYXMFSA-N 406.914 2.252 0 1 HEAF Cc1ccc(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1 169688340 XWAOMTCTZVMLEQ-WOJBJXKFSA-N 410.470 2.180 0 1 HEAF CC(=O)O[C@]1(C)[C@@H](OC(=O)[C@@]2(C)O[C@H]2C)CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 238736014 XSNMFQOTAYCACP-WKVQJIQPSA-N 422.474 2.169 0 1 HEAF O=C(c1n[nH]cc1I)n1ncc2ccc(Cl)cc2c1=O 587652631 XEANSRISRZOBGT-UHFFFAOYSA-N 400.563 2.066 0 1 HEAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCN(c3ncccn3)CC2)cc1 2356564072 SRGCHBRHVRWBGY-CQSZACIVSA-N 409.446 2.156 0 1 HEAF NC(=O)C1CCN([C]2C=C(c3noc([C@@H]4CCCN4Cc4ccco4)n3)C=CN2)CC1 2356826520 NVFQUNRFIAMCNH-SFHVURJKSA-N 423.497 2.187 0 1 HEAF O=C(CCCn1cncn1)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1 55183001 STSYMALKMFBIOC-HXUWFJFHSA-N 400.502 2.011 0 3 HEAF COc1cc(CNCc2nccn2C)ccc1OC[C@H](O)CN1CCCCCC1 12206709 KWRBMKYMZWZWIP-LJQANCHMSA-N 402.539 2.334 0 1 HEAF O=C(O)C[C@@H]1CCN(C(=O)c2cccs2)C[C@@H]1CCN1CCC(C(=O)O)CC1 20462868 UAXKTWVAOAMIIJ-HOTGVXAUSA-N 408.520 2.488 0 1 HEAF biogenic CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@@H]([C@H]32)[C@@]2(C)C(=O)CCC(C)(C)[C@]12O 35983704 JOUUKNPYEIJGRR-GBGAUSBMSA-N 402.443 2.149 0 1 HEAF CC(C)CN(CC(=O)N1CC[C@H](Nc2nsc3ccccc23)C1)S(C)(=O)=O 45302313 MZMHQZCWTHTEAD-AWEZNQCLSA-N 410.565 2.227 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO 95797573 KVCHIEMZKOCUPX-RYRKJORJSA-N 407.308 2.137 0 1 HEAF Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5o4)CC3)cc21 101021744 LZUHYEFPNIFOAO-UHFFFAOYSA-N 419.441 2.287 0 1 HEAF CC(C)(C)c1nc(N2CCOCC2)ncc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 101550033 YIHXPSZKPGKYQZ-ULTJYYLDSA-N 414.550 2.280 0 1 HEAF CC(C)Oc1ccc(-c2nnn[nH]2)c(O[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1 103279955 QYFXNAVRKUHQJX-LOUJCGABSA-N 401.467 2.264 0 1 HEAF C[C@H]1Cc2c(ccc(F)c2Cl)N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=O)[nH]1 147157786 MJWAFJUDGWGMGM-JTQLQIEISA-N 424.835 2.058 0 1 HEAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1 150338601 UWCKIRXKWIAGIF-FKGLVLAHSA-N 404.264 2.378 0 1 HEAF O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CCc2ccccc2F)[C@@H]1O5 473114418 NORWYHQUGXOZAA-QVGHQYEOSA-N 409.457 2.497 0 1 HEAF COc1ccc(CCO[C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1 1772609397 KGDIZRLADJJTLC-HNNXBMFYSA-N 419.445 2.498 0 1 HEAF CC(C)[C@@H]1CC[C@@H](C)C[C@@]12N(C)C(=O)[C@@H]1[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON12 1772640686 SSHQDYFGNXZJBS-QRSYKAQNSA-N 411.502 2.421 0 1 HEAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cnc(C)o2)c1 1857605107 AOVHSNAUKQZDQJ-GOSISDBHSA-N 416.478 2.498 0 1 HEAF COC(=O)C1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1 1911583550 NUOMVFPVKSHIDX-UHFFFAOYSA-N 421.428 2.454 0 1 HEAF CC(C)CCn1c(=O)n(C2=NS(=O)(=O)c3ccccc3N2)c(=O)c2ccccc21 13680561 WWMFILWMFSVIKO-UHFFFAOYSA-N 412.471 2.228 0 1 HEAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N)CC3)cn1 88260837 MBTLBBJLNASIOJ-FGZHOGPDSA-N 410.543 2.498 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95869173 RCFRLLHUURJRTE-XPNTWCBSSA-N 405.498 2.436 0 1 HEAF CC(C)(C)c1nc(N2CCOCC2)ncc1C(=O)NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 101550023 YIHXPSZKPGKYQZ-APAQKATDSA-N 414.550 2.280 0 1 HEAF CCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)C[C@H]1C 114179808 GRJQHNJBMQVESY-CQSZACIVSA-N 411.510 2.254 0 1 HEAF O=C(O)c1cnc2n(c1=O)C=CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590674 SZTNSXATUFQVLS-ZHRRBRCNSA-N 418.361 2.379 0 1 HEAF Cc1ccc2nnn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)c2c1 1911586602 RIMPJOKAJFZHSZ-ZUOKHONESA-N 412.400 2.119 0 1 HEAF COc1cc(CC[C@@H](O)C[C@@H](O)CCc2cc(OC)c(O)c(OCO)c2)ccc1O 2356355362 FDZHRHLQQOIRKM-SJORKVTESA-N 422.474 2.121 0 1 HEAF COc1cccc(N2CCN(C(=O)COc3cc(=O)n(C)c4ccccc34)CC2)c1 201467704 CPHUFJJPLCNINQ-UHFFFAOYSA-N 407.470 2.275 0 3 HEAF CCOC(=O)c1cn(C)c2cc(N3CCN(c4ccccn4)CC3)c(N)cc2c1=O 1488510 VREZPJZIWGZIEL-UHFFFAOYSA-N 407.474 2.019 0 1 HEAF CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1 3008210 MLYFKZVTKYCGAC-INIZCTEOSA-N 413.971 2.440 0 1 HEAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)C1 4045457 OZSAFCGCCAKFKL-QFUCXCTJSA-N 410.474 2.174 0 1 HEAF CN(C(=O)CCCOc1ccc2c(c1)CN(CC(N)=O)C(=O)N2)C1CCCCC1 26264241 XOFDJJSOPHCDBL-UHFFFAOYSA-N 402.495 2.470 0 1 HEAF C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28967321 VXEJFPVVOIXCFP-WCBMZHEXSA-N 421.345 2.405 0 1 HEAF O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncc(F)cn2)CC1 29406420 YWAAPAJFLAZJQK-UHFFFAOYSA-N 403.502 2.227 0 1 HEAF CN1C(=O)[C@](c2cccc(-c3cncnc3)c2)(c2cnn(C3CCCC3)c2)N=C1N 72181010 RSBLHFREHLCSDX-QFIPXVFZSA-N 401.474 2.486 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95907377 WYRJXAPHTBDTBN-IHPCNDPISA-N 424.563 2.021 0 1 HEAF NC(=O)c1cc(-c2ncccn2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 113201365 FGTPOHDJGJDOEG-UHFFFAOYSA-N 401.426 2.349 0 1 HEAF OCC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 141929583 FRUWPMXPEGNARK-HXUWFJFHSA-N 420.387 2.001 0 1 HEAF CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=C/Nc1ccc(C(=O)O)cc1)C(=O)N2 145495965 GBCVBYCPSGKIMO-YBEGLDIGSA-N 401.444 2.477 0 1 HEAF O=C(NCCCN1CCOCC1)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 167135875 UBWTWHOPXUADLO-UHFFFAOYSA-N 409.490 2.081 0 1 HEAF C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@H]2[C@@H]1C(=O)C[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C 238741966 UKRGCJXIGJFLCC-KVUXCEFCSA-N 421.578 2.429 0 1 HEAF CCOc1n[nH]c(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1Br 586979745 KFRIYZKDORYSLU-UHFFFAOYSA-N 414.285 2.365 0 1 HEAF COc1cc(OC)c2[nH]c(-c3nc(O)nc(O)c3I)nc2c1 587182409 NXDSYNGQJWTBBU-UHFFFAOYSA-N 414.159 2.053 0 1 HEAF CN(C)c1ncc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)n1C 963137905 HDINSTOJIIIJOK-AAEUAGOBSA-N 407.496 2.278 0 1 HEAF COc1ccc2nc(C(=O)N3CCN[C@H](C)C3)nc(Nc3cc(C4CC4)[nH]n3)c2c1 1772586257 MXRZDBGXNVYALN-GFCCVEGCSA-N 407.478 2.416 0 1 HEAF COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(F)ccc12 1772614273 PAEFTRUWDBYVEW-UHFFFAOYSA-N 423.444 2.478 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356616542 XGCACYDHAWAXEA-GUDVDZBRSA-N 409.621 2.033 0 1 HEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCCCC3)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356631551 GEXZMQQLTGCOPF-JIWOIOHBSA-N 406.498 2.040 0 1 HEAF CCOC(=O)[C@@H]1ON2O[C@@H](O[C@@H]3CCCC[C@@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32 6002001 RWVCVKODZYXWHH-BQTQRSMXSA-N 417.458 2.480 0 1 HEAF CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@@H]1CC(=O)NCCN1CCOCC1 25434155 HYFIICXYONDPBY-DLBZAZTESA-N 422.957 2.062 0 1 HEAF biogenic CN(C)c1ccccc1C(=O)N1CCN(c2ccc(C(=O)NCCC3CC3)nn2)CC1 95593429 YIOLCQFUHDXWJC-UHFFFAOYSA-N 422.533 2.035 0 1 HEAF COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nn1 226122556 MGTJJBIHQKWNIJ-CRPGXEFLSA-N 407.352 2.070 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccc(O)cc1 253632438 CUOXOXVKZMANOK-IQXDZCTQSA-N 418.490 2.110 0 1 HEAF Nc1c(F)c(N2C[C@H]3CCC[C@H]2CN3)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 253713741 WLLKZZRCODLHLO-KOLCDFICSA-N 404.417 2.226 0 1 HEAF CC(=O)N[C@@H](CSCCc1nc(C(=O)O)cc2c1[nH]c1ccccc12)C(=O)O 2356807348 WHAFMBGEXOXIEI-INIZCTEOSA-N 401.444 2.279 0 1 HEAF CC[C@@H](C)CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)Nc1c(C)cccc1C 263590898 BENLZODWWSMBGM-JLTOFOAXSA-N 409.552 2.151 0 3 HEAF CC(=O)OC[C@]12C(=O)C(=O)[C@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H]1CCC[C@@]21CO1 13457897 CENICYUALNGAFW-JSZBYPANSA-N 416.426 2.161 0 1 HEAF biogenic Cc1cc(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@@H](O)[C@@H]2[C@@]2(C)C[C@@H](O)[C@@]12O 14681027 OEBGQVIRXPDBGY-BYCGNBQDSA-N 418.486 2.028 0 1 HEAF endogenous,in-man CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27099745 ODIICCQEAZXXEI-DLBZAZTESA-N 406.479 2.355 0 1 HEAF CN(CCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O)Cc1ccccc1 66074340 DCYQFRWIZCRDOT-UHFFFAOYSA-N 424.530 2.432 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=[S@@]2c1ccc(Br)cc1 73196115 LOMYHMLOUAJTCV-FQEVSTJZSA-N 421.319 2.019 0 1 HEAF O=C(c1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1ccncc1 95667294 BIOZUQUMWWBYOE-FCHUYYIVSA-N 400.482 2.332 0 1 HEAF COC(=O)C/C=C\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 95786990 XIVGINHUYULOGM-XSDFUUQPSA-N 402.487 2.406 0 1 HEAF COc1cc([C@@H]2c3cc4c(c(OC)c3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)ccc1O 238752548 QWXUYXBTNJKCBY-QOQPWIFLSA-N 400.383 2.106 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCOCC3)nc3ccccn3c1=O)O2 587394319 FBSYCRGSYLHBNY-QGZVFWFLSA-N 406.442 2.128 0 1 HEAF C[C@]1(CN2C(=O)CCC2=O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178345 JNBQPSNWLGUBGX-MLGOLLRUSA-N 404.772 2.322 0 1 HEAF CCCNC(=O)N[C@H]1CCC[C@@H](C(=O)NCc2cc(F)cc(F)c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c2ccccc2F)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 19528090 DYNGVUSVZVHANJ-OAQYLSRUSA-N 424.480 2.316 0 3 HEAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2CCC3 3785085 QZFSSEOJIACIRT-HSZRJFAPSA-N 404.422 2.274 0 1 HEAF CC(C)Oc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1 3963787 STMYXSKGGILJBE-UHFFFAOYSA-N 416.566 2.115 0 1 HEAF in-vivo Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NC[C@@H](C)c2ccccc2)c1=O 13493129 YZWURRGBTOVYDU-OAHLLOKOSA-N 420.517 2.369 0 1 HEAF CC(=O)NCC(=O)N1[C@H](C(=O)N/C=C\c2c[nH]c3ccccc23)CSC1(C)C 29463292 QPRCLFRYVBQNNQ-JJEJIETFSA-N 400.504 2.071 0 1 HEAF CCCNC(=O)N[C@H]1CC[C@H](CCn2cc(-c3cccc(F)c3)nn2)O[C@@H]1CO 95677949 BSYBIQMXMHXRRQ-ZIFCJYIRSA-N 405.474 2.092 0 1 HEAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1(O)CC1 169702072 ITNZRVAWAMTRJC-HDICACEKSA-N 415.534 2.127 0 1 HEAF CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)C(=O)C[C@H](C(C)=O)[C@@]12C 255239142 MWUAYUJZNPEJPS-OPSNLTKLSA-N 404.503 2.351 0 1 HEAF CN(C)S(=O)(=O)c1ccc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2c1 587035681 YCJKWKRYTYMQLF-UHFFFAOYSA-N 404.517 2.293 0 1 HEAF O=C(c1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c1)N1CCN(CCO)CC1 587174187 NPZOYDQBIYJTNA-HXUWFJFHSA-N 410.449 2.128 0 1 HEAF COC(=O)[C@@]12COC[C@@H](C[C@]3(C1)N[C@H](C)Cc1ccc(F)c(Br)c13)N2 587795179 NPTYBTBHACKSGK-FFOXWHSNSA-N 413.287 2.012 0 1 HEAF COC(=O)c1cnn2c1C[C@@]1(C=C2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962657636 CLUPCYXNVOLLTC-GOTSBHOMSA-N 418.453 2.239 0 1 HEAF C[C@@H]1CCCCCCCCC[C@H](O)C(=O)C[C@@H](SC[C@H](O)C(=O)O)C(=O)O1 2356334632 KQOUUXPIBXWEMV-YQFWSFKMSA-N 404.525 2.310 0 1 HEAF Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1 1380702 HAJSESFJLZBYFC-UHFFFAOYSA-N 400.460 2.464 0 3 HEAF COc1ccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)cc1 13659682 RBUDSASOKLVSRQ-UHFFFAOYSA-N 418.515 2.135 0 3 HEAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCOCC1)C2 95604870 HIZHOLOMCXEQCH-ZHRRBRCNSA-N 416.474 2.104 0 3 HEAF COc1cc(O)c2c(c1)O[C@H]1[C@@H](OC(C)=O)Oc3cc(OC)c(OC)cc3[C@H]1C2=O 13480300 ZJUMLMKXRQIPRS-WMQCIHAUSA-N 416.382 2.427 0 1 HEAF COc1cc(C)c2c(c1C(=O)O)Oc1c(c(C)c(O)c3c1[C@H](O)OC3=O)OC2=O 14715881 HIPOOOQGJTVSMG-LJQANCHMSA-N 402.311 2.202 0 1 HEAF biogenic O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)C3CCN(c4ccncc4)CC3)c21 43013527 MVDBPUILKIQRDV-UHFFFAOYSA-N 417.513 2.424 0 1 HEAF COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)N3CCCCC3)O[C@@H]2CO)c1 95677829 LPRUTVLBIHKZIS-GBESFXJTSA-N 405.495 2.128 0 1 HEAF O=C(c1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCC1 95866908 ONGNGRHKMQKKSH-NHCUHLMSSA-N 405.498 2.453 0 1 HEAF C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CC1)c1ccccc1 95879048 PTGWACUILONMCH-NLIZZKAHSA-N 407.514 2.099 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@@H](Cc2cccs2)NC(=O)[C@@H](N)CC(=O)O)[C@]2(C)CC[C@@H]1C2 100796484 CJXZYZLVXBXXSU-DWNFPQQXSA-N 422.547 2.335 0 1 HEAF COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](O)[C@@H]1OC 110346962 MDJQWFFIUHUJSB-RXYOEHLFSA-N 414.502 2.281 0 1 HEAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2O[C@H]2CCOC2)c2cc[nH]c2c1=O 146670555 RRGNRVIUYDBUFI-ZDUSSCGKSA-N 403.460 2.073 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(C(F)(F)F)CC3)n2)cn1 221203733 AUMYOSIUTWNDLY-KBPBESRZSA-N 421.427 2.272 0 1 HEAF CC1=C(c2ccc3nc(CNC(=O)[C@@H](C)Oc4ccccc4)[nH]c3c2)NNC(=O)C1 587223284 BKYNGCWQDSVLRQ-CQSZACIVSA-N 405.458 2.402 0 1 HEAF CCC(=O)N1CC=C(c2cc3c(cc2F)N2C(=O)O[C@@H](CNC(C)=O)[C@@H]2CO3)CC1 1772584365 IFLOVOZURJXEIY-HKUYNNGSSA-N 417.437 2.074 0 1 HEAF CC(C)(C)[C@@H](CCO)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN 1772598063 PQMCUSDVFPDGMT-ROUUACIJSA-N 409.958 2.451 0 1 HEAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)[C@H]1c1cccc(OC)c1 253915760 MRKXNDIAVHCWQX-SFHVURJKSA-N 406.460 2.469 0 3 HEAF O=C(O)[C@H]1Sc2[nH]c(=O)sc2[C@@H]2c3cc(Br)ccc3OC(=O)[C@H]12 1470488 YADKFDAQGLEUEA-WEDXCCLWSA-N 414.258 2.425 0 1 HEAF O=C(NCCCN1CCCC1)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1 28642254 VGGGMKOMRMYVOD-UHFFFAOYSA-N 424.476 2.093 0 1 HEAF CN1CCN(c2ccc(O)c([C@@]3(O)C(=O)Nc4cc(C(F)(F)F)ccc43)c2)CC1 29251267 MWRGTESNEMESIR-LJQANCHMSA-N 407.392 2.351 0 1 HEAF CC(C)CNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29466435 RJNUOXJFAZMHHN-LJQANCHMSA-N 416.518 2.246 0 1 HEAF O=C(O)COCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3COc4ccccc4O3)[C@@H]2C1 29571427 RKTGNKLOOXHQIY-ICZHZIIKSA-N 416.470 2.178 0 1 HEAF CC(=O)OCCn1cc(C(N)=O)c(=O)cc1[C@H](OC(=O)CC(C)C)c1ccccc1 49181680 VPCQCNRIDJASTP-OAQYLSRUSA-N 414.458 2.189 0 1 HEAF biogenic O=C1CC[C@H](N2Cc3ccccc3C2=O)C(=O)N1CN1C(=S)CCCC1=S 72175916 VNZHRLHDAYWMQI-AWEZNQCLSA-N 401.513 2.258 0 1 HEAF C=CC(=O)N1C[C@H](F)[C@@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1 220446176 YTOUVESELJLHFC-RYUDHWBXSA-N 404.837 2.235 0 1 HEAF N=Cc1nc(N2CCOCC2)nc(N(Cc2cn3ccccc3n2)C2CCCC2)n1 584905360 DGSRSTVIVXXYMJ-UHFFFAOYSA-N 406.494 2.303 0 1 HEAF in-vitro COc1nc(N)nc(N2CCOCC2)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587519327 ZBALKDCOUOZOMP-QGZVFWFLSA-N 410.474 2.489 0 1 HEAF COC(=O)C1=C(C)NC(=O)N[C@H]1[C@]1(c2ccc(C)cc2)NCCc2c(C)ccnc21 963071730 KVTDSVRXCCYQJH-NFBKMPQASA-N 406.486 2.216 0 1 HEAF COc1ccccc1-n1c(O)nc2c(C(N)=O)nc(-c3ccc4c(c3)OCO4)nc21 1857600752 QZTXQSGOWYJKTE-UHFFFAOYSA-N 405.370 2.024 0 1 HEAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1 59814053 YJBJHCHLDSUXCD-BYIUCRAPSA-N 424.567 2.365 0 3 HEAF c1cc2nc(CCCc3nc4ccc(C5=NCCN5)cc4[nH]3)[nH]c2cc1C1=NCCN1 5974302 PUSQRRMRWCKSQL-UHFFFAOYSA-N 412.501 2.314 0 1 HEAF O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CN1)N1CCSC1 28889060 OARNSLYTQMKDIK-IRXDYDNUSA-N 414.497 2.091 0 1 HEAF CC(C)C[C@H](CO)Nc1nc(S(=O)(=O)Cc2ccccc2)nc2[nH]c(=O)sc12 95602606 SAJPPXKBUXNTKQ-CYBMUJFWSA-N 422.532 2.172 0 1 HEAF NC(=O)NCc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 113063640 VEDPEZVHGAYYBV-LBPRGKRZSA-N 408.867 2.325 0 1 HEAF O=C(/C=C/c1ccc(F)cc1)N1CCN(c2nn3nnnc3c3ccccc23)CC1 169312465 PQNORBGWNZGDJY-JXMROGBWSA-N 403.421 2.174 0 1 HEAF COc1cc(Cl)cnc1OC1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 207315255 HXYYINKUXKDVIA-UHFFFAOYSA-N 414.915 2.326 0 1 HEAF CC(=O)OCC1=C2[C@H](OC(=O)C=C(C)C)C[C@H](C)C(=O)CC[C@]3(C)O[C@@H]3[C@@H]2OC1=O 238747311 GNAPINLASMJEDA-HDPPDSCOSA-N 420.458 2.196 0 1 HEAF O=c1c2cc(Cl)ccc2cnn1-c1ccccc1S(=O)(=O)N1CCOCC1 587654603 MEQAUZIAUBEMGL-UHFFFAOYSA-N 405.863 2.060 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1c[nH]c(C(=O)NC[C@@H]3CCCO3)c1)NCC2 962929766 XHNKHGRXFQVHMI-MBSDFSHPSA-N 410.518 2.035 0 1 HEAF O=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1cccnc1 1772593818 JHCKRRDAGHESQT-UHFFFAOYSA-N 423.494 2.425 0 1 HEAF O=C(COc1ccccc1[C@H]1CCCNC1)NC[C@H](O)CN1CCc2ccccc2C1 1772648500 ZUCLJVYLBIJOHL-UNMCSNQZSA-N 423.557 2.068 0 1 HEAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccn2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356289483 WIQKPOMQLZJSFQ-XMGTWHOFSA-N 408.477 2.368 0 1 HEAF C[C@]1(O)CCN(S(C)(=O)=O)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356585261 KFFHJJXUWNKWSP-BQFCYCMXSA-N 412.508 2.143 0 1 HEAF COc1cc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)c(O)cc1O 14616649 NUGKYQJOORMNRT-UHFFFAOYSA-N 406.343 2.317 0 1 HEAF biogenic COc1cc(O)c2c(=O)c(OS(=O)(=O)O)c(-c3ccc(OC)c(O)c3)oc2c1 14779524 WNYUBBUFEAFFSA-UHFFFAOYSA-N 410.356 2.070 0 1 HEAF biogenic CC(=O)O[C@@H]1C=C2C(=O)OC[C@]23C[C@H](O)[C@H](C)[C@](C)(CCC2=CCOC2=O)[C@H]3C1 15050203 PNENIROCKNMKOU-PACVKVCDSA-N 404.459 2.078 0 1 HEAF biogenic NC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142503527 CCBSICWZDFRVAU-INIZCTEOSA-N 407.405 2.474 0 1 HEAF CCS(=O)(=O)Nc1ccc(O[C@@H]2CCOC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146675707 JRTGEOPRWAWWFO-CQSZACIVSA-N 417.487 2.463 0 1 HEAF CC(C)(C)C(=O)N1C[C@@H]2[C@H](CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1 169703975 FAWFCXIXFONRRV-RVZJWNSFSA-N 411.468 2.469 0 1 HEAF COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435722 ITKOIJCFJMMWPN-YPENRWOSSA-N 403.431 2.364 0 1 HEAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cnccn1 1857559749 MVWBNHVCEHAHSC-UHFFFAOYSA-N 415.457 2.302 0 1 HEAF CN1N=C[C@H]2[C@H]1C(O)=C(C(=O)NC13CC4CC(CC(C4)C1)C3)C(=O)N2CCCCF 1911585516 BIOJTCHYQKYJPQ-VVFHKRQHSA-N 418.513 2.144 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC[C@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21 2356480854 UQNUAHKGWOULCC-GZOOOWMASA-N 420.458 2.305 0 1 HEAF CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2ccc(C)cc2)N1C 2356868437 XBLJKABRTRKPSY-KCZVDYSFSA-N 400.567 2.017 0 1 HEAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1 12480301 FPNHCBOYRSELLR-WMLDXEAASA-N 404.488 2.125 0 3 HEAF O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 4239027 SBADYSCQCBCKQB-UHFFFAOYSA-N 412.497 2.371 0 1 HEAF CC(=O)OC[C@H]1OC(c2nc3ccccc3s2)=C[C@H](OC(C)=O)[C@@H]1OC(C)=O 17259373 IYLGMZMTCUIEIG-LESCRADOSA-N 405.428 2.463 0 1 HEAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@@H](OCc3ccccc3)CO[C@H]21)c1ccc(Cl)cc1 25237537 NHQDEQASJWXVNP-YDZRNGNQSA-N 409.891 2.370 0 1 HEAF biogenic O=C1CC2(CCCC2)CC(=O)N1CC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 29414322 NQHMSQVTDDHBHN-FQEVSTJZSA-N 417.525 2.408 0 1 HEAF c1cnc([C@H]2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)cn1 84652198 KMZJXYXFZMVEKV-GOSISDBHSA-N 415.567 2.361 0 1 HEAF CC(C)(C)c1nc(N2CCOCC2)ncc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 101550030 YIHXPSZKPGKYQZ-YGBVDTMRSA-N 414.550 2.280 0 1 HEAF Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2O)c(Cl)c1Cl 141037806 KMBTXIXTDWDFJB-SFYZADRCSA-N 419.290 2.154 0 1 HEAF Nc1nc(O)c2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2n1 587231277 OPYUJVRHLPQWQO-UHFFFAOYSA-N 405.418 2.530 0 1 HEAF Cn1cc(C(=O)O)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587655953 DYRYMMHJVGWATF-UHFFFAOYSA-N 410.336 2.462 0 1 HEAF O=C(COc1ccccc1[C@H]1CCCNC1)NC[C@@H](O)CN1CCc2ccccc2C1 1772648499 ZUCLJVYLBIJOHL-RBBKRZOGSA-N 423.557 2.068 0 1 HEAF COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@]2(O)COC(C)=O)ccc1O 2356526711 IDKRNQCXAQBQOS-XGRCMKMKSA-N 418.442 2.339 0 1 HEAF O=c1c2[nH]c3ccccc3c2nc(O)n1CCN1CCN2c3ccccc3OC[C@H]2C1 13523196 GZCGXJIAJHDKLC-OAHLLOKOSA-N 417.469 2.167 0 1 HEAF OC[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13674230 QUTCTTBGQRFQRQ-ZDXOVATRSA-N 418.453 2.453 0 1 HEAF Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cncnc4)no3)CC2)c1 29043090 OWYMHRQLOPVQTL-UHFFFAOYSA-N 421.505 2.086 0 1 HEAF O=C(CCc1ccccc1)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O 29346687 RRLUHHKPTSUKND-MJGOQNOKSA-N 424.453 2.011 0 1 HEAF COCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349154 RQMXKABFEZVSNW-UHFFFAOYSA-N 413.503 2.470 0 1 HEAF CCNc1nc(N2CC[C@H](NC(=O)c3ccncc3)C2)nc2cc(OC)c(OC)cc12 82119226 XXYZJVZGNRYUEA-HNNXBMFYSA-N 422.489 2.483 0 1 HEAF Cc1cc(C2CCN(C(=O)NC(C)C)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1 96283721 OTWOWYGSINDACH-UHFFFAOYSA-N 405.524 2.126 0 1 HEAF O=C(NCc1ccco1)c1cn2cc(-c3cnn(CCN4CCOCC4)c3)ccc2n1 299826292 YVHAOCFQDMCDMJ-UHFFFAOYSA-N 420.473 2.053 0 1 HEAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(O)nc(O)nc2[nH]1 586937931 SCUWXAIKONAZIX-NSHDSACASA-N 423.520 2.154 0 1 HEAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CC[C@@H]3CN[C@@H](C(=O)O)[C@@H]3C2)N1 962692499 FHKZZOFNKSQZOK-OEGJZKFPSA-N 416.371 2.111 0 1 HEAF CCS(=O)(=O)N(C)[C@@H](C)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772600382 AFSSXCRQSAJAQX-ZDUSSCGKSA-N 403.508 2.317 0 1 HEAF COC(=O)[C@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1ccccc1F 96019072 LGTHUYBSINOYHQ-LJQANCHMSA-N 406.479 2.015 0 3 HEAF COc1cccc([C@@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)NC[C@H]4CCCO4)C3=N2)c1 263591571 BBOZRXOJYVFJHK-PVAVHDDUSA-N 424.423 2.469 0 3 HEAF Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 25970489 RBKIVJGRUSTXMA-KGYLQXTDSA-N 418.444 2.330 0 1 HEAF CC(C)CN(CC(=O)N1CC[C@@H](Nc2nsc3ccccc23)C1)S(C)(=O)=O 45302314 MZMHQZCWTHTEAD-CQSZACIVSA-N 410.565 2.227 0 1 HEAF O=C(O)CCCCCCCC(=O)OC[C@H]1CC[C@@H](n2cnc3c(=O)[nH]cnc32)O1 45316087 PNAHIFHUGYQQAR-KGLIPLIRSA-N 406.439 2.156 0 1 HEAF CNCC(=O)Oc1c(C)c(C)c2c(c1C)C[C@@H](CCn1ccc(=O)c(O)c1C)O2 84525204 DPHKKJXOKIQXSV-MRXNPFEDSA-N 400.475 2.306 0 1 HEAF COCC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF 95605898 RLJGXAITFUWYPG-AWEZNQCLSA-N 412.483 2.155 0 1 HEAF O=C(C1CC1)N1[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3ccccc3[C@@H]2[C@@H]1CO 95894119 AHOMLUZFUZINTF-AABGKKOBSA-N 416.474 2.100 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2cccc(-n3cccn3)c2)n1 114078975 QXYBMUQNHRDNIX-UHFFFAOYSA-N 402.462 2.036 0 1 HEAF CCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)C[C@@H]1C 114179807 GRJQHNJBMQVESY-AWEZNQCLSA-N 411.510 2.254 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(C)c4-n4nccn4)C[C@@H]3C2)n1 116824357 IBNJJEAPMUOSMF-QZTJIDSGSA-N 403.490 2.191 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C(=O)N3CCCC3)cc1[C@@]21N=C(N)N(C)C1=O 201254668 KPDZIEONFSZZMK-KGBGCIRMSA-N 410.518 2.036 0 1 HEAF N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F 653757206 WJAFKNCIAPNTJW-PZPSRYQVSA-N 403.433 2.210 0 1 HEAF CCOC(=O)C[C@H](C[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32)C(=O)OCC 963039560 YGVUFHBORSLUTG-GTQRCTGISA-N 402.491 2.478 0 1 HEAF Cc1nn(C)cc1C(=O)N1CCC2(CC1)C[C@H]2CNC(=O)N1Cc2ccncc2C1 1772584063 IKNTWPJYFRAVKC-SFHVURJKSA-N 408.506 2.091 0 1 HEAF COc1cccc(C(=O)N[C@@H](CO)CCCCNC(=O)c2cccc(OC)c2O)c1 2356332653 ICLRIKGYADWERB-MRXNPFEDSA-N 416.474 2.100 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](O)[C@@H]1C[C@H]3O 2356461127 WGGZRKVUOFMQHM-IYKWCBOISA-N 424.578 2.420 0 1 HEAF COc1c([C@@H]2OC[C@]3(O)[C@H](Oc4ccc5c(c4)OCO5)OC[C@H]23)ccc2c1OCO2 2356620382 PMYFBIKETRAFER-UQLQBKHNSA-N 416.382 2.007 0 1 HEAF C[C@H](C(=O)O[C@H](C)CC=CC=C[C@@H]1CC[C@]2(C[C@@H]3OC[C@](C)(CO)[C@@H]3O2)O1)[C@@H](C)O 2356803023 WQRQNTBLSXFXCG-RSNQHOGISA-N 424.534 2.499 0 1 HEAF COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1 201446905 OZCIRCQQYMEDKJ-UHFFFAOYSA-N 424.544 2.482 0 3 HEAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(N[C@H](C)Cc2ccccc2)c1=O 579970 CSUUJQTUQNIXIU-OAHLLOKOSA-N 420.517 2.197 0 1 HEAF COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)CC1 12308705 MIYOMMWBICIEJH-GOSISDBHSA-N 420.517 2.165 0 1 HEAF CCOC(=O)[C@@H](CCc1cccc(C(=N)N)c1)Cn1cnc2cc(C(=N)N)ccc21 13835112 VOHUAWPHONBNQL-KRWDZBQOSA-N 406.490 2.417 0 1 HEAF CCOC(=O)c1c(C(F)(F)F)nn2c(=O)n(-c3ccccc3C(F)(F)F)nnc12 35245084 ZYOLEEGNNSNGLR-UHFFFAOYSA-N 421.257 2.490 0 1 HEAF COc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 40670176 FMJGZLFHGBFKTH-QJBKHBHLSA-N 422.330 2.041 0 1 HEAF COC(=O)Cn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209739 DETODGJCCJMCNT-QGZVFWFLSA-N 412.490 2.190 0 1 HEAF CCCN(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95726081 SIYLSUCSDALFCR-ZENOOKHLSA-N 414.344 2.406 0 1 HEAF CCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@H]21 95893706 PYQVBIPZUQPAPQ-GGPKGHCWSA-N 404.463 2.100 0 1 HEAF NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(c2ccccc2Cl)CC1 169310355 FODMRPDMSZJNCU-IBGZPJMESA-N 406.958 2.499 0 1 HEAF CC(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)O)[C@@]12C 255200277 BMUPLYDTXFLFBT-PUOBVIHESA-N 410.551 2.158 0 1 HEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(C)nc3[nH]2)cc1 586940334 MUQWKKHFRBXNEI-KRWDZBQOSA-N 413.503 2.217 0 1 HEAF COc1ccc(Cc2nc3cccc(OC)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956786 IQWNVCISRSETND-UHFFFAOYSA-N 417.487 2.192 0 1 HEAF Oc1nc(O)c(I)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)n1 587183056 USTCUWVJPVQXRM-UHFFFAOYSA-N 423.092 2.450 0 1 HEAF COc1nc(N)nc(N2CCOCC2)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587519326 ZBALKDCOUOZOMP-KRWDZBQOSA-N 410.474 2.489 0 1 HEAF O=C(Nc1cc2[nH]nc(OCCO)c2cn1)N[C@H](COC(F)F)c1ccccc1 1772624985 KLWNDVJRUXGTBR-CQSZACIVSA-N 407.377 2.431 0 1 HEAF Cn1cc(-c2nc(-c3cccnc3)cc(N3CCC(N4CCOCC4)CC3)n2)cn1 1857596002 HEDJDMQRMPIXCT-UHFFFAOYSA-N 405.506 2.240 0 1 HEAF N=c1nc(N2CCC(N3C[C@@H]4CCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)[nH][nH]1 1857757551 FMVOJJFOZGTECJ-OALUTQOASA-N 415.973 2.231 0 1 HEAF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](O)C2=C[C@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 2356479620 XDZLKLVDXRPOQO-KXZDIVNBSA-N 424.534 2.115 0 1 HEAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NC[C@@H](O)CO)c1 774481 WHKQARZCBSMBMD-MRXNPFEDSA-N 412.442 2.499 0 1 HEAF COc1cc(NNCc2cnc3nc(N)nc(N)c3c2C)c(-n2cccc2)cc1OC 28125944 GZEFHUMJXAFGEM-UHFFFAOYSA-N 420.477 2.422 0 1 HEAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCOC[C@@]1(O)c1ccccc1)CC2 28566439 QYASVSHMUWJMQC-ZJSXRUAMSA-N 407.514 2.092 0 1 HEAF CN(C)CCCn1c2c(c(=O)n(CCCN(C)C)c1=O)Nc1ccccc1S2 40420504 AKSGUTSIXCYUNE-UHFFFAOYSA-N 403.552 2.122 0 1 HEAF O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@@H](c1ccccc1)CN2)C1CC1 82210167 MBAJRDRLFWZRID-MRXNPFEDSA-N 408.483 2.483 0 1 HEAF O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCCCC1 95905014 LJOXEDBTIYJQLG-CEXWTWQISA-N 420.554 2.035 0 1 HEAF COC(=O)/C(=C/c1ccc(Cl)cc1)Cn1nnn(-c2ccc(OC)cc2)c1=O 98083097 JELBDUKHAGJJDA-SDNWHVSQSA-N 400.822 2.348 0 1 HEAF Cc1c(N2CC[C@@H]([C@@H](N)c3ccccc3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 169290823 KGXTXEIQKMPDFR-BEFAXECRSA-N 423.492 2.186 0 1 HEAF C[C@]1(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1cccs1 169294720 RNBHWOSPHYFAGN-MAOXXURKSA-N 424.588 2.347 0 1 HEAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2cccs2)C(=N)N)[C@H]1NC(C)=O 299833050 HHNXLHVCUBWCJT-RCCFBDPRSA-N 422.551 2.305 0 1 HEAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587236125 SROXTXWGCCLPNG-HUUCEWRRSA-N 400.460 2.222 0 1 HEAF COC(=O)[C@@H]1C(=O)C[C@]2(C[C@H]1C)N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962698349 GYJDBKNIAGMOPQ-OUNIWYDKSA-N 417.355 2.427 0 1 HEAF CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2[C@@H]1O 1857541453 RATMYVYGSCVTEW-IBGZPJMESA-N 407.474 2.434 0 1 HEAF COc1ccc(CN[C@@H]2C[C@H](O)[C@@H](CO)[C@@H]2Cc2ccnc(-c3cccnc3)n2)cc1 2356304986 JKFJTWWPPWVLKA-GPJHCHHRSA-N 420.513 2.237 0 1 HEAF COc1ccc2c(c1)[C@H](O)[C@H]([C@H]1COc3cc(CCCO)c(OC)cc3[C@H]1O)CO2 2356510293 TVLMVBHDAGHWBO-OVNVTHAWSA-N 416.470 2.413 0 1 HEAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3cc(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@]1(C)O 2356717116 HITOGNCAEBBQJD-BKTYZNRSSA-N 404.459 2.426 0 1 HEAF O=C(NCc1ccccc1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 2464811 QWQAIQRFLRRGOB-UHFFFAOYSA-N 411.483 2.243 0 1 HEAF CCN(CC)C(=O)c1c(NN2CCN(C)CC2)c2cccnc2n2c(C(C)C)nnc12 40866362 ODFSIAYBWJJLGH-UHFFFAOYSA-N 424.553 2.457 0 1 HEAF Cc1cnc(N2CCN(c3ncccn3)CC2)nc1NCc1ccc2c(c1)OCO2 82204139 QKUNEWNNVSHVBQ-UHFFFAOYSA-N 405.462 2.242 0 1 HEAF CNC(=O)[C@@]12[C@@H]3CC[C@@H](C3)[C@@H]1CN(c1ccc(C#N)c(C(F)(F)F)c1)S2(=O)=O 142362406 FDJVLWRVELKFRX-AGLBBYSZSA-N 413.421 2.258 0 1 HEAF COc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(N(C)C)c3C)c2c1 169353754 GJPXTPIOFMTYJW-UHFFFAOYSA-N 404.421 2.253 0 1 HEAF CN(C)C(=O)c1ccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1 586931456 CVLGSWINWWKJAV-UHFFFAOYSA-N 402.476 2.094 0 1 HEAF O=C(c1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1)N1CCN(CCO)CC1 587142538 DRQPEPZXDXXEJP-UHFFFAOYSA-N 400.479 2.408 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587823787 WCUQJIVYIYBGEV-DYBLOJMWSA-N 422.250 2.252 0 1 HEAF COc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1 1857589152 WXULMAKNJYCZJM-UHFFFAOYSA-N 411.531 2.269 0 1 HEAF CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H]3CN4C(=O)C3CC3)n2)cc1 1857601332 CZGVOIWXXFYRBK-ROUUACIJSA-N 406.490 2.169 0 1 HEAF COc1ccc(N2C(=S)NC(=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1O 1857753319 WUPRZJIUEPZMDO-MRXNPFEDSA-N 404.444 2.389 0 1 HEAF C[C@@H]1C(=CC(=O)OCCN(C)C)CC[C@@H]2[C@@H]1C(=O)C[C@H]1[C@@]2(C)CC[C@H](O)[C@@]1(C)CO 2356574286 UKRGCJXIGJFLCC-DAYLKHQRSA-N 421.578 2.429 0 1 HEAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCO)N(C(=O)c3ccco3)C2)cc1 4547890 VEGJLOOJVJTCST-OALUTQOASA-N 414.502 2.486 0 1 HEAF O=C(NCc1ccc(F)cc1)c1ccc2c(c1)NC(=O)[C@H](N1CCOCC1)S2 20724190 NRWCDQKFNXDJLQ-HXUWFJFHSA-N 401.463 2.458 0 1 HEAF COc1ccc(C(CN(CCO)CCO)c2ccc(OC)c(OC)c2)cc1OC 26013415 FATGPGLBZPBWSE-UHFFFAOYSA-N 405.491 2.140 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N)c3c1c2CCC3 26398293 VMSFUDYSPMXQSY-QHCPKHFHSA-N 403.438 2.151 0 1 HEAF O=C1CSc2ccc(OC[C@@H](O)CN3CCN(c4ccc(F)cc4)CC3)cc2N1 27524080 NYHDZOLJPWXMLQ-KRWDZBQOSA-N 417.506 2.432 0 1 HEAF COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)cc1 40953821 DKTSQWLFHCOXNJ-UHFFFAOYSA-N 419.547 2.194 0 1 HEAF CCN(CC)C(=O)[C@@H]1CCCN(c2cc(-c3c(N)nn4cc(C)cnc34)ncn2)C1 45260432 GSPRHQQRHQRQGF-OAHLLOKOSA-N 408.510 2.162 0 1 HEAF CS(=O)(=O)[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 140194677 BCEAPOAHXRFXEF-QGZVFWFLSA-N 409.515 2.252 0 1 HEAF CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1CC21CCC(N(C)C)CC1 141395952 UBPMBZHRZCYIRT-DNOPENIRSA-N 405.340 2.478 0 1 HEAF CN1CC[C@H](c2ccccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)C1 218919421 MGYQJWDGTMGQPB-VXKWHMMOSA-N 423.557 2.020 0 1 HEAF COc1ccc(NS(=O)(=O)c2ccc3nc(C[C@H]4COCCO4)[nH]c3c2)cc1 586911407 XUMYETLYQBYQSQ-HNNXBMFYSA-N 403.460 2.330 0 1 HEAF N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3ccc(C(N)=O)cn23)cc1 653801242 BVBMONYWNUEOCI-UHFFFAOYSA-N 400.446 2.413 0 1 HEAF CC1(C)Cc2cc(NC(=O)c3cnn4cc(O)cnc34)c(N3CCOCC3)cc2O1 1857565500 TYPHJDRKQAXQMZ-UHFFFAOYSA-N 409.446 2.237 0 1 HEAF COc1cc([C@H]2c3cc4c(cc3CCN2CCN)OCCO4)cc(OC)c1OC 1857630718 CUZKNBIXRBWSTG-NRFANRHFSA-N 400.475 2.390 0 1 HEAF O=C(O)CNC(=O)c1ncc(-c2cn(Cc3cc(Cl)cc(Cl)c3)nn2)cc1O 1857750634 NTLPKYOEAZYLGC-UHFFFAOYSA-N 422.228 2.215 0 1 HEAF COc1ccc(CNC(=O)[C@H]2CCC[C@H](NC(=O)CC(C)C)CN(C)C(=O)C2)cc1 2356715334 GTFONRNXLRRUQJ-OALUTQOASA-N 417.550 2.491 0 1 HEAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2)c1 61904503 YHKRNLLMXSITIC-HXUWFJFHSA-N 404.463 2.173 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2nc3ccccc3s2)C1 61905754 HYVBFTQULCWJEX-SFHVURJKSA-N 409.533 2.395 0 3 HEAF CCOC(=O)[C@@H](CCc1ccc(C(=N)N)cc1)Cn1cnc2cc(C(=N)N)ccc21 13835114 ZXHKIDAVSMQEKG-KRWDZBQOSA-N 406.490 2.417 0 1 HEAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)C3CC3)C[C@@H]12 25207124 HILATZGRHLOWHX-SFHVURJKSA-N 419.437 2.097 0 1 HEAF biogenic CN1CCN(Cc2cccc(C(=O)OCN3c4cc(Cl)ccc4O[C@@H]3O)c2)CC1 26501352 VEBSLHRQERAKPB-NRFANRHFSA-N 417.893 2.377 0 1 HEAF COC(=O)[C@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@@H]23)O1 89469191 NFOOSFITMQFVND-JQGZUDLISA-N 409.486 2.257 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1CCc1ccccc1 95881500 IMLNKYQDLHUNSC-VDHADKDASA-N 421.541 2.176 0 1 HEAF CC1CCN(C(=O)[C@H](CCn2cccc2C#N)NS(=O)(=O)c2ccccc2)CC1 115172690 UWIFNZPQBKJFLK-FQEVSTJZSA-N 414.531 2.355 0 1 HEAF NC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 117804004 GSOWCEUNQPJIFR-SFHVURJKSA-N 404.898 2.393 0 1 HEAF CC(=O)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2 169331844 NQDFUSPJLXMKLY-MRXNPFEDSA-N 407.833 2.029 0 1 HEAF C/C=C1/CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@H]1[C@@]4(C(=O)OC)[C@@H](OC(C)=O)O2 299814362 FCGKYGRIKFLOBO-VAJHHDNDSA-N 424.497 2.203 0 1 HEAF CC(=O)N[C@@H](CSCc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1)C(=O)O 299854500 ZTYWUVQNCPELOK-KRWDZBQOSA-N 421.563 2.365 0 1 HEAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C\S(C)(=O)=O)[nH]c2c1 586927774 WFVKDVHZYIDBML-KTKRTIGZSA-N 407.473 2.388 0 1 HEAF N=c1[nH]cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)nc-2[nH]1 587157170 IAHCGABHRBJLNQ-UHFFFAOYSA-N 404.203 2.454 0 1 HEAF CC[C@H](C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]2(O)CC[C@H](OC(C)=O)[C@@H](C)[C@@]12C 2356549072 PYWWYMODOVTHRW-ZOZAXMBUSA-N 424.490 2.009 0 1 HEAF COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(N)=O)=C(Cl)C3=N2)cc1OC 104032720 CBRRXXNCMNACJQ-KCJUWKMLSA-N 404.776 2.234 0 3 HEAF CCCCCCN1CCS(=O)(=O)N(Cc2ccc(OC)cc2)[C@@H](C(=O)OC)C1 263590412 AIIBRBYHZKLFST-LJQANCHMSA-N 412.552 2.265 0 3 HEAF Cc1ccccc1-c1nc(C[S@@](=O)CC(=O)NCCCN2CCOCC2)c(C)o1 20241616 JEXOMFBWPMHFBR-LJAQVGFWSA-N 419.547 2.046 0 1 HEAF COc1cc([C@@H]2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)ccc1O 21659152 NKJTXEMSQXRCGX-SFHVURJKSA-N 404.426 2.257 0 1 HEAF N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccccc1 38898640 HSDXRVDGNNEUNW-MAUKXSAKSA-N 408.433 2.500 0 1 HEAF CCOc1ccc(Cc2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45260892 XEEROTCYZVZEEI-CRSSMBPESA-N 408.878 2.456 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)c1cccs1 58596415 MHIFJQGGWYMHDA-FHLSGPOOSA-N 408.520 2.465 0 1 HEAF COc1cc(CNc2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C)cc(OC)c1OC 82204347 VDHJPZMFMBJYPX-OAHLLOKOSA-N 415.494 2.125 0 1 HEAF C[C@@]12NC(=O)[C@H](C[C@]13C(=O)Nc1ccccc13)n1c2nc2ccc(Cl)cc2c1=O 101564229 DPSLKYQOETTZFD-JHVJFLLYSA-N 406.829 2.230 0 1 HEAF COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1C[C@@H]2CC[C@H]1C2 102489365 HTDUDCVLPKWJFQ-OWCLPIDISA-N 408.520 2.481 0 1 HEAF C[C@@]1(c2cc(NC(=O)c3cnc(-n4nccn4)cn3)ccc2F)C=CSC(N)=N1 147030571 OYPUAKBOHVWSIH-SFHVURJKSA-N 410.438 2.239 0 1 HEAF C[C@@H]1Cc2c(ccc(F)c2Cl)N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=O)[nH]1 147157616 MJWAFJUDGWGMGM-SNVBAGLBSA-N 424.835 2.058 0 1 HEAF Cc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 169336407 RXMXSVXJKDRDBH-UHFFFAOYSA-N 406.464 2.200 0 1 HEAF Cc1ccc2c(c1)CO[P@](=O)(OC[C@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 169715580 XCQZHNHBKUHUEJ-FYDWXBLCSA-N 406.331 2.341 0 1 HEAF COC(=O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12 586946684 ONHLXLRRJMAZEL-AWEZNQCLSA-N 415.471 2.474 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccnn2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587762341 XOMCUZJAQPNDQK-MLCYQJTMSA-N 424.270 2.232 0 1 HEAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@H](COC)C(C(=O)O)=C3C1 2356369200 CYLDTKCHROMTCA-VWSLSSAESA-N 416.566 2.276 0 1 HEAF O=C(O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)OCP(=O)(O)O 27626268 SNEHGVCQGUSMSB-QGZVFWFLSA-N 407.359 2.007 0 1 HEAF O=C1N[C@@H]2C=CC=C[C@H]2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 28478002 VZMAEEDRASNOIM-MNNNFWIMSA-N 400.485 2.480 0 1 HEAF O=C(c1ccccc1)N1CCN(CN2C(=O)N[C@@](c3ccccc3)(C3CC3)C2=O)CC1 72126220 SGBZTVNVQCEHQN-DEOSSOPVSA-N 418.497 2.259 0 1 HEAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@H](C)CN3)cc1 82212109 HTFHISGQQVWRAA-OAHLLOKOSA-N 407.474 2.451 0 1 HEAF CC(C)(NC(=O)OCc1ccccc1)c1nc(O)c(O)c(C(=O)NCC2CC2)n1 95560356 LEBKCSWHSRVBGE-UHFFFAOYSA-N 400.435 2.189 0 1 HEAF Cc1csc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)[C@@H](C)C2)c1 96921530 UWPGHMBUNAKEOQ-ZDUSSCGKSA-N 404.517 2.468 0 1 HEAF CCCC[C@@H](NC(=O)c1cccnc1-n1cnc(-c2ccccc2)c1)C(=O)C(N)=O 114055773 SPMHCVZDONUSHD-QGZVFWFLSA-N 405.458 2.277 0 1 HEAF C[C@]1(c2ccc(N3CCCS3(=O)=O)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962911143 YMRBGZHCXKJNLU-AZUAARDMSA-N 404.463 2.228 0 1 HEAF COc1ncc(-c2cc3c(C)nc(NC(C)=O)nc3s2)cc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c1ccccc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1 3060420 QHZAEGCTXYHANN-UHFFFAOYSA-N 423.579 2.390 0 3 HEAF Cc1nn([C@@H](C)C(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12 6944219 GLSODOVOLLDPPW-SFHVURJKSA-N 422.533 2.362 0 3 HEAF COc1ccc([C@@H](N)c2csc(Nc3ccc(C(=O)NCCCO)cn3)n2)cc1 61929225 TUVLONYFSHPQKD-GOSISDBHSA-N 413.503 2.451 0 3 HEAF Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1ccc2[nH]ccc2c1 13488042 MDTMQDZZOREKQA-UHFFFAOYSA-N 416.485 2.399 0 1 HEAF CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccccc2F)n(CCCC)c1=O 28236840 FINLKGRDPVNPFR-UHFFFAOYSA-N 422.482 2.336 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)/C=C/c2ccccc2OCC)C1 82219464 FUTLOPBQPVSQSW-PGHSJVLKSA-N 418.534 2.382 0 1 HEAF CCOCn1c(Cc2cc(F)cc(F)c2)c(I)c(=O)[nH]c1=O 84670054 BUUHDWKIYSNFDB-UHFFFAOYSA-N 422.169 2.004 0 1 HEAF Cc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1 95577024 YZDGDEYKWUSLMC-AUUYWEPGSA-N 408.506 2.410 0 1 HEAF CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)cc1 96274119 AXPUPLBOXKRYFP-INIZCTEOSA-N 408.502 2.478 0 1 HEAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC[C@](O)(C(F)(F)F)C1 146460948 JTDKRJSOKDUSEK-MRXNPFEDSA-N 421.366 2.465 0 1 HEAF COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)nc4)CC3)c2c1 220782902 MRHKEWTUAHFMSA-UHFFFAOYSA-N 423.473 2.307 0 1 HEAF O=C(O)COc1ccc(/C=C2\C(=O)N(CC(=O)O)C(=O)N2Cc2ccccc2)cc1 473149954 KUKWGFKTNOQUDR-LICLKQGHSA-N 410.382 2.040 0 1 HEAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(F)cnc(Br)c2[nH]1 586958581 JSFIBSUXQYFYON-AWEZNQCLSA-N 415.244 2.328 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2ccnn2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587761807 WLTJFYVUZBEQMK-MGNBDDOMSA-N 424.270 2.497 0 1 HEAF COc1ccc(/C=C\C(=O)O[C@@H](C)[C@@H]2CC[C@H]([C@H](O)[C@H]3CC=CC(=O)O3)O2)cc1 1772491029 PRXVDDVCKQCKQP-IZONMWRVSA-N 402.443 2.420 0 1 HEAF N=c1c(NC(=O)CCCCCCNC(=O)[C@@H](N)C2CCCCC2)c[nH]cc1C(=O)O 1857542480 ILYCWDOPRIEZDM-SFHVURJKSA-N 419.526 2.105 0 1 HEAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5COC5)c(=NC(C)(C)C)[nH]c34)[nH]c21 1857571403 UBOPIWHFWYMNOM-GFCCVEGCSA-N 421.501 2.475 0 1 HEAF COc1ccc(-c2[nH]ncc2CN2CCC(C(=O)N3CCOCC3)CC2)c(F)c1 12299897 CCDLKIHOTXWSNA-UHFFFAOYSA-N 402.470 2.295 0 3 HEAF CCOC(=O)C1=CN(Cc2ccc(Br)cc2)S(=O)(=O)N(C)[C@@H]1C 61958968 ALQPSTUXVGAPSW-LLVKDONJSA-N 403.298 2.277 0 3 HEAF N=C(N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CCCN23)cc1 2047477 GJYCQHGTXMVIBG-UAFMIMERSA-N 406.461 2.430 0 1 HEAF CC(C)c1cc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)n[nH]c1=O 34842520 VNNFGQVGJFFVJX-UHFFFAOYSA-N 408.245 2.025 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 40164241 COCMFMBNEAMQMA-VGKGADPCSA-N 424.578 2.420 0 1 HEAF endogenous,in-man COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1CC1CC1 95879024 IZHGRTXLHBWWIG-RMVXJAJNSA-N 412.461 2.201 0 1 HEAF Nc1[nH]cnc2c([C@@H]3N[C@H](CSc4cccc5ccccc45)[C@H](O)[C@@H]3O)cnc1-2 101008163 QDDGPXPANIZTBX-PEFDPPPMSA-N 407.499 2.172 0 1 HEAF CC(C)(C)[C@H](NC(=O)c1cc(OCC(F)(F)F)c(N2CC(F)(F)C2)cn1)C(N)=O 149253107 CWHFOYQGJATTBL-GFCCVEGCSA-N 424.370 2.108 0 1 HEAF CCC[C@H](O)[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169358544 BJDOEQCQNLBDBQ-FLXJRWCSSA-N 403.475 2.060 0 1 HEAF Cc1c(C(=O)N2CC(c3ccc(F)c(F)c3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857609399 IFVHOTAYLGLVPR-UHFFFAOYSA-N 410.384 2.035 0 1 HEAF Cc1noc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(OCC(F)(F)F)cccn3[nH]2)n1 1911577081 VHRKRBVEDXESKH-DABQJJPHSA-N 423.399 2.111 0 1 HEAF O=C(NCc1ccco1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 2356298587 MKGNJIHHYJYHID-LRXVAGHRSA-N 421.501 2.477 0 1 HEAF CC1(C)O[C@@]2([C@H]3C[C@@H](Cc4ccc(=N)[nH]c4)C[C@@H](CO)C3)CC[C@H]1[C@](N)(CCO)C2 2356731454 OCGMXCUROZSVPM-XJMWNJKVSA-N 417.594 2.489 0 1 HEAF CN1[C@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(O)cc1 2356814037 BWZADSCJESYYBL-LSWJPFSZSA-N 422.529 2.184 0 1 HEAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N(C)Cc3ccccc3)S[C@H]12 3927511 QYEGSOSUDYSWFD-AKWBHNSASA-N 424.569 2.345 0 1 HEAF CCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cnccn1 4548068 GJEHOYMNPXNKBL-AZUAARDMSA-N 412.490 2.201 0 1 HEAF CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1 49113130 USNNNBJEPXKOFF-LEWJYISDSA-N 403.498 2.281 0 1 HEAF C[C@]12CC[C@H](NS(N)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12 84712320 XYEKMZUPNDJTAG-VTBMCCKRSA-N 412.596 2.368 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@H](C)[C@@H](OC)CN(C)C2=O 95688420 AQVJCVRFMZPTMV-KHYOSLBOSA-N 406.527 2.312 0 1 HEAF CC(C)=C1[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)[C@H]21 100777637 XNBIJYRQZOUYPD-FMWKFLBASA-N 421.545 2.132 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccnc4-c4ncccn4)C[C@@H]3C2)n1 167181757 VWGOVFWOWOXJGQ-IAGOWNOFSA-N 401.474 2.154 0 1 HEAF COCCOc1cc(Cl)c(C)n2nc(CCc3nc(N4CCCC4)nn3C)nc12 218422855 FKMPKLULAHRLAF-UHFFFAOYSA-N 419.917 2.230 0 1 HEAF COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2 587454901 ZGFALGOKGVRFEK-MMDQIQEBSA-N 418.442 2.211 0 1 HEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CN1CCN2CCC[C@H]2C1 587869815 OVRQRQKYABRHAT-AWEZNQCLSA-N 409.412 2.393 0 1 HEAF C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)[C@@H](O)C[C@H](O)C[C@@H]1C[C@H]3O 2356696344 UYVVLXVBEQAATF-DXDDOBIRSA-N 424.578 2.420 0 1 HEAF Cn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3c21 8594432 RLBBUTDULUHOJA-UHFFFAOYSA-N 424.482 2.191 0 1 HEAF CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2cc(Cl)cc(Cl)c2)[nH]c1=O 34986847 BTFDTLFYBLSULP-IMOXEJQSSA-N 406.269 2.313 0 1 HEAF COc1ccc2nc(C)cc(-n3cc(CN4CCC(N5CCOCC5)CC4)nn3)c2c1 64532281 BZYXDNQRKBDERU-UHFFFAOYSA-N 422.533 2.429 0 1 HEAF CCCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1 95676728 JUDGCNLDIJTAJU-SNRMKQJTSA-N 405.474 2.490 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@H]3CCC[C@H]3O)c2c1=O 115624409 GLDOJVZMUZHRBW-FXAWDEMLSA-N 421.501 2.157 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]32)n1 145497795 AIJWSTPDSILCOZ-DNVCBOLYSA-N 407.453 2.164 0 1 HEAF O=S1(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(F)c1 253966833 UUMZUMUITWEZGE-YXIAPDDASA-N 415.486 2.409 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(C)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 586938230 PEGVEMJAHULWDX-QMTHXVAHSA-N 410.883 2.329 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@@H](C)C(=O)CC[C@@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21 2356480855 UQNUAHKGWOULCC-NYFKNOIKSA-N 420.458 2.305 0 1 HEAF C[C@@H]([C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)[C@H](O)CC(=O)O 2356536378 TYSUYXNPZGYIGQ-FQBWKMPWSA-N 424.578 2.420 0 1 HEAF COc1ccc(CNC(=O)C[C@@H]2CCNC[C@H]2Cc2cc(CN(C)C)on2)cc1 2356844043 NRUZIXGVYLNGOD-ZWKOTPCHSA-N 400.523 2.220 0 1 HEAF CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1C1CCN(C)CC1 13605934 DIBTWXOSHLNJIW-UHFFFAOYSA-N 412.490 2.248 0 1 HEAF O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@H]2C1 95871412 WOBVSMYLXYWOKY-XPNTWCBSSA-N 418.497 2.245 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95907375 WYRJXAPHTBDTBN-RLLQIKCJSA-N 424.563 2.021 0 1 HEAF CO[C@@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 116880902 XHSRFVQGNJCGAD-GBESFXJTSA-N 416.566 2.239 0 1 HEAF COCC/C=C/[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12 299811414 NIHCMBJMGLSFLH-WCABGYGDSA-N 415.486 2.492 0 1 HEAF CCOC(=O)c1cc(Br)c2nc(-c3cc(S(N)(=O)=O)c[nH]3)[nH]c2c1 586930278 PUEGTPFNXDNHMW-UHFFFAOYSA-N 413.253 2.145 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3cc(F)c(F)cc3[nH]2)n1 587185835 OYIMQKLPLQTJNP-UHFFFAOYSA-N 404.114 2.394 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)O2 587408893 JNHULTCZRJIWDL-LJQANCHMSA-N 402.472 2.305 0 1 HEAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O 2356321027 IMMADCCLTPCOKH-BXUKAXKJSA-N 424.578 2.420 0 1 HEAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cncnc2)Oc2ccccc2N1Cc1ccccn1 2356398544 VEULOICPVWDZDA-PKOBYXMFSA-N 401.426 2.081 0 1 HEAF CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)n1 6600006 KVIIXBUVPZFFPI-UHFFFAOYSA-N 420.476 2.035 0 3 HEAF CCN1C(=O)c2cc(OC)c(OC)cc2C(=O)[C@@]12OC(=O)c1cc3c(cc12)OCO3 6003565 AUGIDXDODPAEIQ-OAQYLSRUSA-N 411.366 2.114 0 1 HEAF O=c1c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1CCc1ccccc1 9616249 PWRIKQFNHOIWOW-UHFFFAOYSA-N 424.460 2.462 0 1 HEAF CSCC(=O)N1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 25208253 YXLMXGYNBCYUPO-INIZCTEOSA-N 401.513 2.383 0 1 HEAF biogenic C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 82211699 VVMVJZXHNDABQD-DGBVQGEUSA-N 419.566 2.256 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C)C[C@H]1C 95679907 YEVUBWVNNWLLOW-SXGZJXTBSA-N 403.523 2.471 0 1 HEAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891933 WWXWQLOKDCUCLW-HFTRVMKXSA-N 419.478 2.160 0 1 HEAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1 95905206 DABGORZNCIWEMN-OKZBNKHCSA-N 416.478 2.142 0 1 HEAF C=CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)cc1 101646659 QOSKXVNLXNHPLX-LSDHHAIUSA-N 407.492 2.193 0 1 HEAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(F)cnc(Br)c2[nH]1 586945659 KUPHDKGUWXKUHD-UHFFFAOYSA-N 403.233 2.477 0 1 HEAF N=c1[nH]cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc-2[nH]1 587108429 MODDHEJXQALQBR-LLVKDONJSA-N 412.397 2.262 0 1 HEAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 587260265 PFHMOUPFPWLCAT-LBPRGKRZSA-N 412.393 2.198 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnn2S(=O)(=O)N(C)C)N1 587843401 ZJZFBCHBKHMKMF-VFZGTOFNSA-N 417.304 2.063 0 1 HEAF N[C@@H](CCOc1ccc(O)n1CC1CCN(Cc2ccc(F)cc2)CC1)C(=O)O 587947236 UEUGMOBZOWUXJB-SFHVURJKSA-N 405.470 2.426 0 1 HEAF O=C(O)c1cccc2c1CCN[C@]2(Cn1nnc(N2CCCC2)n1)c1ccccc1 963125756 TUQDKSAUXNWOLH-JOCHJYFZSA-N 404.474 2.061 0 1 HEAF O[C@@H]1CC[C@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1CNC1CCOCC1 2356287567 LQLITWLSOBIMQT-CEMLEFRQSA-N 402.491 2.473 0 1 HEAF CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)C(=O)C[C@@H](C(C)=O)[C@@]12C 2356434332 MWUAYUJZNPEJPS-QJZOTDIVSA-N 404.503 2.351 0 1 HEAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)cc23)c1 3606727 BCAYSECFKPQNNX-UHFFFAOYSA-N 419.890 2.486 0 1 HEAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C(=N)N)c4oc5ccccc5c4c3)C[C@H]12 3981913 BPYZIPMNBWTDMA-SWXJFYGISA-N 405.410 2.277 0 1 HEAF CN(CC[S@@](=O)c1ccccc1)C[C@@H](O)COc1ccc2[nH]c(=O)ccc2c1 13888470 BZRIPLVYJSSFOQ-UULLZXFKSA-N 400.500 2.007 0 1 HEAF Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1 28705069 JSAZOBXBXQYOOF-UHFFFAOYSA-N 424.526 2.170 0 1 HEAF COc1cc2nc(N3CCCC3)nc(NCCCN3CCOCC3)c2cc1OC 82119641 ZOSMSRQIHHBCBU-UHFFFAOYSA-N 401.511 2.381 0 1 HEAF C/C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 84742467 SHCJWHFUIJXQQX-WAYWQWQTSA-N 409.508 2.443 0 1 HEAF O=C(C1CCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1 95869418 JJPZOJMKKGXNLF-RTWAWAEBSA-N 405.498 2.453 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@@H]3C2)c1 145815022 OQHCXNWWBQRUSP-FXAWDEMLSA-N 403.490 2.333 0 1 HEAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](N)CC(=O)O 169308717 CJXZYZLVXBXXSU-GKSXWZFQSA-N 422.547 2.335 0 1 HEAF COC(=O)N1c2ccccc2[C@@]23CCN4CCC[C@@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 169347411 GWQXRASFYLYGJN-GIFBIUIXSA-N 412.486 2.206 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@H](O)C(C)=C2[C@@H]2OC(=O)[C@H](C)[C@H]12 238745540 JALLHVCXIZTAFD-DJZTVKIUSA-N 406.475 2.465 0 1 HEAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1 586927776 WFVKDVHZYIDBML-MDZDMXLPSA-N 407.473 2.388 0 1 HEAF Cc1cnc(Cl)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c12 587185007 ILWGJPDZUQPSTO-UHFFFAOYSA-N 417.594 2.472 0 1 HEAF c1cc2c(ncn3nnc(C4CCN(Cc5cnc(N6CCOCC6)s5)CC4)c23)[nH]1 1772597882 TZXIZXRPXOEXIW-UHFFFAOYSA-N 424.534 2.278 0 1 HEAF O=C(Nc1ccc(F)cc1F)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@@H]1O 2356296254 KTYZKHIROMQOPR-NNIGNNQHSA-N 416.384 2.162 0 1 HEAF CC(C=CC(=O)N[C@H](C(=O)O[C@H](C)[C@H](C)C(=O)O)[C@H](C)c1ccccc1)=CCO 2356323411 KFJCKGHURGOYCG-XLSPSMHOSA-N 403.475 2.422 0 1 HEAF C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@@H]1O 2356720635 FOIFARVSUNWJFP-QYNSXYIHSA-N 414.612 2.376 0 1 HEAF COc1ccc(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 3987570 JTHFSYKZPUVOKH-VOFPXKNKSA-N 416.495 2.016 0 1 HEAF COc1cc([C@H]2Oc3c(c(OC)cc4ccc(=O)oc34)O[C@@H]2CO)cc(OC)c1O 13400472 IXSZNNRKGDOXQI-CRAIPNDOSA-N 416.382 2.398 0 1 HEAF biogenic,in-vitro CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccccc3)CCCCC2)CC1 95584185 TZGCIYBEOJISSX-UHFFFAOYSA-N 407.580 2.477 0 1 HEAF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(OC)C2=O)cc1N 141089934 KYOOYEOYXLLWKA-UHFFFAOYSA-N 414.414 2.144 0 1 HEAF COCc1cccc(-c2nc(N3CCOCC3)nc3c(N(C)C)cc(C(=O)O)nc23)c1 143040238 VXTQEWXCKRUQLK-UHFFFAOYSA-N 423.473 2.439 0 1 HEAF COCCN(C[C@H](O)Cn1c2cc(F)ccc2c2ccc(F)cc21)S(C)(=O)=O 148548342 CIXRIBRMFSIJRB-HNNXBMFYSA-N 412.458 2.342 0 1 HEAF C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccs2)nc1)C(N)=O 199000320 DUSTYSBGUUACFO-KSSFIOAISA-N 422.510 2.141 0 1 HEAF NS(=O)(=O)c1ccc(CCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586929725 HUXCSXZOPDWDPI-UHFFFAOYSA-N 424.486 2.055 0 1 HEAF COC(=O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc12 586946685 ONHLXLRRJMAZEL-CQSZACIVSA-N 415.471 2.474 0 1 HEAF COc1cccc(C(=O)NCCN2CCOCC2)c1NC(=O)c1ccccc1F 1857604763 KPDBKLUWXGSIBM-UHFFFAOYSA-N 401.438 2.149 0 1 HEAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)nn5)cc4)c12)COC3 1857614885 NZZIVJDSXRQGFA-UHFFFAOYSA-N 421.848 2.488 0 1 HEAF NC(=O)[C@H]1CN(C(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)Cc2ccccc21 1911574467 VDTPBVLNWSIFJC-OALUTQOASA-N 424.501 2.355 0 1 HEAF O=C(c1ccco1)N1CCC[C@@H](c2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)C1 104179462 OKHXMMFQPFEMLL-CQSZACIVSA-N 422.420 2.266 0 3 HEAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc2cc[nH]c2cn1 13488046 XNRCIHFSXZHLHE-UHFFFAOYSA-N 416.485 2.399 0 1 HEAF CC(C)SC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13796809 HLWHTPRJJVEESS-WVSUBDOOSA-N 415.519 2.199 0 1 HEAF CCN1CCC[C@H]1CNC(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O 20574624 BAEQLXSPUFFCAC-INIZCTEOSA-N 413.453 2.181 0 1 HEAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C1CCCCC1 28363343 GEYAECFZIOSBHE-RBUKOAKNSA-N 407.942 2.347 0 1 HEAF CC(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1 49069041 UIGWTXCWWHYDSX-LEWJYISDSA-N 403.498 2.281 0 1 HEAF COc1ccnc(N2C[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)N(C)C2=O)n1 95565066 ZRUOKPXXUPDPOB-ZDUSSCGKSA-N 410.261 2.349 0 1 HEAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95797700 XHCHUQOIHADEEW-FBLLAGFSSA-N 417.509 2.389 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)Nc2ccccc2)O[C@H]1CO 95904655 SIFFKIXAGPELPO-IKGGRYGDSA-N 400.435 2.126 0 1 HEAF COc1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1 206371756 VFTTWEJHSWQPHJ-JXMROGBWSA-N 404.463 2.381 0 1 HEAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(-n3cnnn3)cc2[nH]1 587183257 WYLWTUSKTSVYOT-VIFPVBQESA-N 420.218 2.257 0 1 HEAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)n1 587651032 ZRNFGYFLKLBOAL-UHFFFAOYSA-N 419.459 2.419 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(S(=O)(=O)N(C)C)cn2)N1 587840639 LZPODNCEDLGODT-PSLIRLAXSA-N 417.304 2.063 0 1 HEAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](OC(=O)Cc1ccccc1)CC(=O)N2 1772577932 TWGAFYKJYWEYGY-ZDUSSCGKSA-N 403.402 2.016 0 1 HEAF CCO[C@]1(C2=CC(=O)O[C@@H]2O)C[C@]2(C)[C@H](C)C[C@@H]3OC(=O)C4=CCC[C@]2(O1)[C@@]43C 2356608717 TXZDIEFWSLOYAP-ZMOOHHACSA-N 404.459 2.378 0 1 HEAF CC1=C[C@@H]2[C@@H]3[C@H](C(=O)[C@H]4CC[C@@]3(C)O4)[C@H](O)C(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C 2356734599 AUNPAALTSVXOPF-TWMDXKPRSA-N 415.530 2.042 0 1 HEAF CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(CC)CCN(C)C 61903631 ZQUUVQNHWRRNSQ-UHFFFAOYSA-N 411.554 2.301 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2nc3ccccc3s2)C1 61905753 HYVBFTQULCWJEX-GOSISDBHSA-N 409.533 2.395 0 3 HEAF Cc1c(C)c(S(=O)(=O)N(CCCN)OCCCN)c(C)c2c1OC(C)(C)CC2 1655137 TYXGXDRHRRDXMG-UHFFFAOYSA-N 413.584 2.335 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1c(F)c(F)c(F)c(F)c1F 13686412 GSDOCCQCQXIOCL-VIFPVBQESA-N 406.332 2.447 0 1 HEAF in-vivo CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C(SC)SC)S(=O)(=O)[C@H]12 27899704 WZTYTTZKNWDBGO-GXFFZTMASA-N 421.562 2.109 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc(Cl)c2)CC1 28468888 KQONSXLQFOLHMD-DJDHSFSDSA-N 401.894 2.201 0 1 HEAF CNc1nc2sc(-c3ccc(F)c(CNS(C)(=O)=O)c3)nc2c2c1ncn2C 40952626 HDEISUCZANRSRN-UHFFFAOYSA-N 420.495 2.475 0 1 HEAF COc1ccc([C@@H]2C[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO 45259314 MRXKEWDMRDRUAD-JYJNAYRXSA-N 416.474 2.250 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCCNC2=O)co1 82072809 HDSMZXNPJIRXIB-AEFFLSMTSA-N 410.474 2.040 0 1 HEAF Cc1cnc(N[C@@H](C)CO)nc1-c1cc(C(=O)N[C@H](CO)c2ccccc2)n(C)c1 89469460 MJAXTEACCRJLGT-MAUKXSAKSA-N 409.490 2.047 0 1 HEAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ncccn3)CC1)[C@@H]1CC[C@@H]2[C@H]2CC[C@@H]21 100678754 PJULOFHLHHETAD-QHOCJJNXSA-N 423.561 2.046 0 1 HEAF C[C@@H]1CN(CCNC(=O)c2ccc(NC(=O)N3Cc4cccnc4C3)cc2)C[C@@H](C)O1 167322273 MTGBBRYBCRLBMU-IAGOWNOFSA-N 423.517 2.468 0 1 HEAF COCCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl 169705077 DJTLEMQRPQZRDL-UHFFFAOYSA-N 421.885 2.413 0 1 HEAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(F)cnc3[nH]2)C(C)C)cc1 586932846 JRIJMICQNNQDTJ-KRWDZBQOSA-N 419.482 2.409 0 1 HEAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(I)cnc2[nH]1 587257033 XSAGTDQIAXBFCA-SECBINFHSA-N 402.236 2.164 0 1 HEAF COC(=O)CC[C@H](N)c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587260486 XLCGEEYHMQTZIP-HNNXBMFYSA-N 418.475 2.325 0 1 HEAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21N[C@@H](N)N(CCF)C1=O 1772622840 BGOYJXUHMQTCPV-HQGPSQQTSA-N 417.525 2.446 0 1 HEAF COc1ccc(C(=O)N[C@H]2CCCCNC2=O)cc1OC1CCN(C(C)C)CC1 12094065 CCKMUTFDTPDFEU-SFHVURJKSA-N 403.523 2.345 0 3 HEAF C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1 15937380 SHGWYAYDSNHKAM-HNNXBMFYSA-N 406.442 2.201 0 3 HEAF O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1 95565978 PKRRYXSUEFTFNH-IRXDYDNUSA-N 412.515 2.055 0 3 HEAF C[C@@H]1COc2cccc(N3CCN(Cc4ccccc4F)CC3)c2S(=O)(=O)N1 96020872 HUFSGQNPTVMIBO-OAHLLOKOSA-N 405.495 2.207 0 3 HEAF COC(=O)c1cc(Br)cnc1N1CC[C@H](NC2CCCCC2)[C@H](O)C1 203454849 AJYHHWYDOWTOKZ-JKSUJKDBSA-N 412.328 2.493 0 3 HEAF C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc(C(=N)N)cc1 27724283 DYENFGOOMAGHCX-AWEZNQCLSA-N 410.499 2.107 0 1 HEAF COc1ccccc1N1CCN(C[C@H]2Nc3cc(Cl)ccc3S(=O)(=O)N2)CC1 28124027 KSKWGHLKAXXNKP-IBGZPJMESA-N 422.938 2.201 0 1 HEAF CN(C)c1ccc(C(=O)N[C@@H]2CO[C@H]3[C@@H](n4cc(-c5ccccc5)nn4)CO[C@@H]32)cc1 36366926 OUJVZDLQWDUKIN-MBDNFAEBSA-N 419.485 2.148 0 1 HEAF biogenic C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 40914480 FCUKEHVAKLVDOY-DBWBHBQZSA-N 423.557 2.435 0 1 HEAF CCOc1ncc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cn1 64559372 IMBLWSZDTRNMSR-FQBWVUSXSA-N 408.882 2.052 0 1 HEAF CS(=O)(=O)N1CCN([C@@H](c2cncnc2)c2ccc(C(F)(F)F)cc2F)CC1 72100811 TXJQQKATRADULL-INIZCTEOSA-N 418.416 2.301 0 1 HEAF FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)cc(N2CCOCC2)n1 73160090 TZETWHKGXSLARS-UHFFFAOYSA-N 416.432 2.426 0 1 HEAF C[C@@]1(CNC(=O)c2ccc(-c3ccc(Br)cc3)cc2)NC(=O)NC1=O 87613061 UHQZNHJOCKDBJA-SFHVURJKSA-N 402.248 2.444 0 1 HEAF O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95797702 XHCHUQOIHADEEW-WRALFONMSA-N 417.509 2.389 0 1 HEAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@H]3CC[C@@H](O)C3)c2c1=O 115625660 SRYWLPWNSMQXJJ-FUHWJXTLSA-N 421.501 2.157 0 1 HEAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(F)cc4)c3)nc2n(CC)c1=O 144873953 IHWWVEAOXCDTMG-UHFFFAOYSA-N 420.448 2.371 0 1 HEAF CN(C)c1cc(C(=O)O)nc2c(-c3cc(F)ccc3O)nc(N3CCOCC3)nc12 169698804 JFQDKCHBISMZAB-UHFFFAOYSA-N 413.409 2.137 0 1 HEAF N=c1[nH]c2nc([C@@H](N)Cc3ccc(I)cc3)nc-2c(Cl)[nH]1 587183339 CMOFORLCUOEXSE-QMMMGPOBSA-N 414.638 2.218 0 1 HEAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)c3ccnn3C)nc(CO)c12 1772655767 FBRSDDHYKSAHHO-SFHVURJKSA-N 407.434 2.103 0 1 HEAF C[C@@H]1CC[C@@]2(O)[C@@]13CC(=O)[C@@]1(C)[C@@](OC(=O)C=Cc4ccccc4)(OC[C@]21C)[C@@H]3O 2356425031 DAVDSZXSTXBKDG-OFMZHLDGSA-N 412.482 2.477 0 1 HEAF CC1=C[C@@H]2C3=C(C)CC[C@H](O)[C@H](O)C3=CC(=O)O[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@H]1C 2356684202 NPNQDBPASMXQCD-FXJGBIMVSA-N 415.530 2.413 0 1 HEAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(CC)c(=O)c3cc(OC)c(OC)cc23)C1 4078987 AJBIQNQGDLJIBE-CQSZACIVSA-N 416.474 2.454 0 3 HEAF COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1 3987569 IHLRUYNBFMWRGJ-VOFPXKNKSA-N 416.495 2.016 0 1 HEAF COc1c(I)cc(CCN)cc1I 15119184 FMEFEHVSTRVSMO-UHFFFAOYSA-N 403.001 2.406 0 1 HEAF biogenic Cc1cc(N[C@@H]2CCN(C(=O)O[C@H]3[C@H]4CC5C[C@@H]3C[C@](C(N)=O)(C5)C4)C2)nc(C)n1 101371236 DAWLFKQCVONEDS-ZQRLVQFISA-N 413.522 2.396 0 1 HEAF C[C@H](O)CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 149898247 UEHKWTJSMNTTCC-YVEFUNNKSA-N 401.417 2.460 0 1 HEAF CC(=O)O[C@@H](C[C@]12C(=O)OC[C@@]34[C@@H]1CCC[C@]3(O)CO[C@]4(O)C[C@H]2C)c1ccoc1 238781094 LEVVJZDRHTXORU-HAWAYZHRSA-N 420.458 2.093 0 1 HEAF CC[C@H](C)NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(C#N)cc1 299883576 ROIQSEIOCXXIDC-WMLDXEAASA-N 406.490 2.245 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC)c(F)cc3[nH]2)[C@H](C)O)cc1 586939955 YHSROUFOAAEGKT-DYZYQPBXSA-N 409.439 2.120 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2ccc3c(c2)OCO3)CC[C@@]1(C)O 2356437205 KZGVOZQUXDLPRO-DNVJHFABSA-N 412.486 2.245 0 1 HEAF CC(=O)OC[C@@H]1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@]2(COC(C)=O)[C@@H](OC(C)=O)CC[C@@H]12 2356470750 IXGQUPFRKKDXIT-GKWWJOLGSA-N 410.463 2.028 0 1 HEAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCC4)cc3C(=O)N2C)O1 203473650 GSOJAUWIAGAQKZ-IEZWGBDMSA-N 416.474 2.369 0 3 HEAF O=C(NCCCN1CCCC1)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 4598145 BIHYEMZLSTXLKH-UHFFFAOYSA-N 412.534 2.098 0 1 HEAF O=C(NC1CCCCC1)NC1CCN(C[C@@H](O)[C@H]2COc3ccccc3O2)CC1 27899416 CXHBEVLTXNWTSZ-WIYYLYMNSA-N 403.523 2.284 0 1 HEAF CCOCCNC(=O)[C@@H](C)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824901 SWRVIVLGYFWSGN-FOIQADDNSA-N 409.486 2.276 0 1 HEAF CN1CCN(c2cccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1 64513588 LXPGTNVSVSANEJ-UHFFFAOYSA-N 417.517 2.175 0 1 HEAF CCN(C)c1ncc(C(=O)NCCCOC)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143540 HPDOHVMHQBJWOV-UHFFFAOYSA-N 418.494 2.392 0 1 HEAF Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C3CC3)c(=O)c12 88345825 GULHFVJPEHJZAY-CQSZACIVSA-N 414.469 2.147 0 1 HEAF CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC 143475712 JVMZQMRYIYTXKO-UHFFFAOYSA-N 410.465 2.360 0 1 HEAF CC[C@H]1[C@@H]2CN(/C(=C/C(=O)O)[C@@H]3C[C@H](C)C(=O)O3)CCC[C@H]2O[C@]12C=C(C)C(=O)O2 238749335 QBSQMYMHHWHZDC-CABMIVCESA-N 419.474 2.243 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CC(N)=O)c1ccccc12 587768544 KQYUNBFRVQJUIE-OVWNDWIMSA-N 418.266 2.198 0 1 HEAF CN(Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)C(=O)C1CCOCC1 1772653485 ROVBHWYDIPVDQX-UHFFFAOYSA-N 409.490 2.360 0 1 HEAF Cc1nc2c(c(Nc3c[nH]nc3C(=O)Nc3ccc(N4CCNCC4)cc3)n1)CCC2 1857634694 DXUDRTZDTCQOLU-UHFFFAOYSA-N 418.505 2.402 0 1 HEAF CCC[C@@H]1C(O)=C2CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)[C@H](O)[C@@H](C)C(=O)C[C@H]1OC2=O 2356598129 GBPHFARFCUQUHR-MKXOJKKJSA-N 410.507 2.435 0 1 HEAF CCOC(=O)C1CCN(C(=O)C(C)(C)NC(=O)Nc2ccc(N(C)C)cc2)CC1 198319202 UHRURSJIJOASOW-UHFFFAOYSA-N 404.511 2.454 0 3 HEAF Cn1cc(C2=C(c3cn(C[C@H](O)CO)c4ccccc34)C(=O)NC2=O)c2ccccc21 13554123 UBUCTCIBRLMJKZ-AWEZNQCLSA-N 415.449 2.053 0 1 HEAF COc1cc2c(cc1OC)[C@@H](c1cccc(N)c1)N(C(=O)CN1CCOCC1)CC2 35034021 UYZMBXQKJCWLPQ-HSZRJFAPSA-N 411.502 2.092 0 1 HEAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](C)N3)cc1 82207089 PKWSOUBSEWNUGY-HNNXBMFYSA-N 407.474 2.278 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H](C)NC[C@@H]1C 95692648 UYCGUZMTEQILNL-CKFHNAJUSA-N 416.478 2.021 0 1 HEAF CC(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 96880870 OGAPWTSXSDAFMO-IBGZPJMESA-N 408.520 2.114 0 1 HEAF C[C@H]1CN(c2nc(N3CCOCC3)c3nc(-c4cccc(O)c4)[nH]c3n2)C[C@@H](C)O1 144069401 VZMACCZUZHFZEC-OKILXGFUSA-N 410.478 2.176 0 1 HEAF COc1cnc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(F)cn2)C3)c(-n2nccn2)c1 226042408 RPNAGXQONYPXRJ-QRTARXTBSA-N 424.436 2.277 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@H]1/C(=C\OC)C(=O)OC 238750705 IXWWTVSMMIIIFZ-JSDIVTPASA-N 400.475 2.406 0 1 HEAF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCC(=O)[C@@](C)(CO)[C@@H]3CC[C@@]2(C)[C@]2(C)[C@@H](O)C[C@H](O)[C@@H]12 255251900 OERMPMWDLHDGOO-WYGQAGBZSA-N 422.562 2.470 0 1 HEAF CN(C)S(=O)(=O)c1cccc2nc(-c3cnn4cc(Br)cnc34)[nH]c12 587009245 YIWSPQRQNGIIHW-UHFFFAOYSA-N 421.280 2.285 0 1 HEAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)cc2N1 587122335 BVKROAYJZWOMHF-KRTXAFLBSA-N 400.386 2.381 0 1 HEAF CCN1CN([C@H]2CC[C@H](CN(C)S(C)(=O)=O)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772572962 HFTQJUIJBKJRDK-SHTZXODSSA-N 419.551 2.204 0 1 HEAF CCC[C@H]1OC(=O)C=CC=C[C@H](O)[C@@H](O)[C@@H]1[C@H](C)COC(=O)c1ccc(O)cc1 1857752668 PDHKSNNRJJEEIM-MHGREVIQSA-N 404.459 2.361 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCCN1[C@H]2[C@@H]3[C@@H](C)C(=C1OC(=O)C(C)=C1OC)O4 2356417256 WAULTDWQPCNZBI-OODOGQPTSA-N 405.491 2.451 0 1 HEAF O=C(NCc1cccc(C(F)(F)F)c1)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1 61908622 IWAHHDAWUJFZIC-BFHYXJOUSA-N 402.394 2.275 0 3 HEAF COC(=O)[C@@H]1CCCCN1C(=O)CC[C@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1 14992981 MAWSXPJSDSLZBH-JTSKRJEESA-N 420.481 2.360 0 1 HEAF Cc1cc(COc2ccc(C(=O)NC[C@]3(C)NC(=O)NC3=O)cc2)c2ccccc2n1 28708240 BDTGEWQPSASMAZ-QHCPKHFHSA-N 418.453 2.450 0 1 HEAF COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccccc2)nn1C 45353521 UAXTUZUCBNKQLZ-GOSISDBHSA-N 403.442 2.478 0 1 HEAF CNS(=O)(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 49053976 VFKXXXMVYWTIPM-AWEZNQCLSA-N 412.508 2.132 0 1 HEAF C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCC(C)(C)N(C)C 82083725 FKOGPPAZCYUXRD-LBPRGKRZSA-N 403.435 2.072 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)NCCCN3CCN(C)CC3)cs2)c1 82086324 SLERDJWWUGFBTH-UHFFFAOYSA-N 404.536 2.195 0 1 HEAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)N3CCCCC3)O[C@H]2CO)c1 95677826 LPRUTVLBIHKZIS-QRVBRYPASA-N 405.495 2.128 0 1 HEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C 95710921 GIMOKIYQERRXCK-RZQQEMMASA-N 419.547 2.079 0 1 HEAF COc1cc2c(C)c(-c3ccc(N4CCN(C)CC4)nc3)c(=O)oc2c(C=O)c1O 221071061 MFIVUCSGGPGGDT-UHFFFAOYSA-N 409.442 2.442 0 1 HEAF Cc1cn([C@@H]2CC(=O)[C@H](CO[P@]3(=O)OCc4cccc(C)c4O3)O2)c(=O)nc1O 261149025 ONALVGWIDXJMBJ-VYMQAWTISA-N 422.330 2.156 0 1 HEAF CCS(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170002 MCQOMYKKYKLKSJ-UHFFFAOYSA-N 411.480 2.316 0 1 HEAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(I)cc2[nH]1 587205135 XXYCAXJHZIELLH-LBPRGKRZSA-N 414.247 2.246 0 1 HEAF Cn1ncc(I)c1C(=O)n1ncc2ccc(Cl)cc2c1=O 587652524 UBNFGKHNOVYSSC-UHFFFAOYSA-N 414.590 2.077 0 1 HEAF CCOC(=O)COc1cc2c(cc1[C@@H]1NC[C@@H]3CC(=O)N(C)c4cccc1c43)OCO2 963039997 ZVVZOGOVOAAUFV-ZAMGYDSWSA-N 424.453 2.500 0 1 HEAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](O)[C@@H]1C[C@H]3O 2356461129 WGGZRKVUOFMQHM-RBZREAHKSA-N 424.578 2.420 0 1 HEAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccccc2)c1 61904502 YHKRNLLMXSITIC-FQEVSTJZSA-N 404.463 2.173 0 3 HEAF COC(=O)CCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC 26833174 DNDQAVBFTAVITN-UHFFFAOYSA-N 404.467 2.361 0 1 HEAF O=C1[C@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1)[C@H]1CC[C@@H]31 28770288 PJULOFHLHHETAD-XUDSTZEESA-N 423.561 2.046 0 1 HEAF NCCCCNCCCCNCc1ccc(CNCCCCNCCCCN)cc1 29135367 ZTBQEWFSVRQWOI-UHFFFAOYSA-N 420.690 2.083 0 1 HEAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](NCC(F)(F)F)C3)nc21 29327115 AGQOJLVRPNKWLV-VIFPVBQESA-N 400.332 2.065 0 1 HEAF CC(=O)Nc1cc(-c2cccc(N3CCC(O)CC3)n2)nc(-n2nc(C)cc2C)n1 42878010 NOMOVVSYFDZGOW-UHFFFAOYSA-N 407.478 2.261 0 1 HEAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45260895 XEEROTCYZVZEEI-MJCUULBUSA-N 408.878 2.456 0 1 HEAF Cc1cc(N[C@@H]2CCN(C(=O)OC3[C@H]4CC5C[C@@H]3CC(C(N)=O)(C5)C4)C2)nc(C)n1 64528253 DAWLFKQCVONEDS-RWPZPBJDSA-N 413.522 2.396 0 1 HEAF CCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205540 JUNYFTFXQBPOCS-KRWDZBQOSA-N 405.458 2.104 0 1 HEAF O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1c[nH]cn1 95552035 YDNREWDUBHJQBI-FQEVSTJZSA-N 414.469 2.500 0 1 HEAF CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)C[C@H]1c1ccc(Cl)cc1 103220467 RMAHVJKWHRQYRW-IBGZPJMESA-N 410.865 2.407 0 1 HEAF O=c1cc(-c2ccnc(NC3COC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 144882444 OGSRQFDFVWCHCS-GOSISDBHSA-N 416.840 2.490 0 1 HEAF CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1nnc2c(n1)c(C)nn2C 169340975 ALRLDERWXNXYAS-UHFFFAOYSA-N 416.507 2.307 0 1 HEAF O=S(=O)(NCCc1nc2c(Br)ccnc2[nH]1)c1ccc(Cl)nc1 586941918 DGULCPYWJRSKEM-UHFFFAOYSA-N 416.688 2.290 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(CC(=O)O)C=C2[N+](=O)[O-])N1 587754611 ZHVNNZJBUTYAPU-ABKXIKBNSA-N 412.215 2.350 0 1 HEAF CC(=O)c1ccc(-n2c(=O)n3n(c2=O)[C@H]2C(=CC3)C(C)(C)Oc3cc(O)ccc32)cc1 1772573760 JMHKHPMDGLMPQO-HXUWFJFHSA-N 419.437 2.409 0 1 HEAF COCc1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)no1 1772602048 WOYRAWQEJFVPFI-YMNVWFMLSA-N 423.520 2.421 0 1 HEAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCOC)c21 2459228 FCIPWPSZKPXLJX-UHFFFAOYSA-N 405.314 2.063 0 1 HEAF CN(CC(=O)c1ccc2ccccc2c1)C(=O)CCn1c2c(c(=O)[nH]c1=O)CCCC2 13860438 ZDVRAZHLKMGHTL-UHFFFAOYSA-N 419.481 2.300 0 1 HEAF Cc1ccc(S(=O)(=O)N2CC[C@H]3NC(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1 25412532 OTOPOUATMCBRDS-IAGOWNOFSA-N 403.435 2.022 0 1 HEAF biogenic CO[C@H]1[C@@H](OC)[C@@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@H]1OCc1ccccc1 53314587 PIZWMFCAHHZLPW-SDZDHKAXSA-N 412.479 2.101 0 1 HEAF C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCCCN(C)C 82083732 IEPRZTAJGJMGGX-CYBMUJFWSA-N 403.435 2.074 0 1 HEAF CCC(CC)CNc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@@H](c1ccccc1)CN2 82209765 YFFYCOCHKSVDAQ-MRXNPFEDSA-N 400.479 2.046 0 1 HEAF COCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccc(Cl)cc3)[C@H](CO)O2)nn1 95905449 HIHWXLFRYPXEJL-BZSNNMDCSA-N 423.901 2.198 0 1 HEAF Cc1cccc([C@@H](C)Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)n1 205029122 HZLPRGUJMITKTQ-VJMCZWTHSA-N 418.461 2.360 0 1 HEAF O=C(O)/C=C\c1ccccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586880762 RTTHDODGGGQISX-VURMDHGXSA-N 420.469 2.078 0 1 HEAF N[C@@H](CP(=O)(O)O)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586921433 FIXWZTCSVSUDDB-YFKPBYRVSA-N 404.079 2.402 0 1 HEAF Cc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2c(O)ncnc12 653893486 ZPYNSJPSVLQMPH-UHFFFAOYSA-N 411.487 2.345 0 1 HEAF COc1ccc(Cn2cc([C@@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)nn2)cc1 963506151 FRQJKWMAJLBYNN-AVRDEDQJSA-N 408.458 2.211 0 1 HEAF COc1ccc(CN2C(=O)CO[C@@H]3CN(c4nccc(C(F)(F)F)n4)C[C@H]32)cc1 1147970390 BDOGLJBGFOEABH-HUUCEWRRSA-N 408.380 2.120 0 1 HEAF biogenic O=C1O[C@H]([C@@H](O)Cn2ccnn2)C(OCc2ccccc2)=C1OCc1ccccc1 1857609562 MEIPXEIKMXQIGU-RBUKOAKNSA-N 407.426 2.210 0 1 HEAF OC[C@@H]1[C@H](O)C[C@@H](NCc2cccnc2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356410941 VAFISSNGLJRUHO-KAOXLYBCSA-N 420.513 2.141 0 1 HEAF Cc1ccc(F)c(CNC(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)c1F 11843319 VCUFOZWTWHPUJA-HNNXBMFYSA-N 407.461 2.141 0 3 HEAF O=C(O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1C2=O)N1CCN(C(=O)c2ccccc2)CC1 263590937 IAYKGFPDKYIQCM-IYWMVGAKSA-N 411.502 2.371 0 3 HEAF COc1cc(N2C(=O)[C@H](OC(C)=O)[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 26173242 TUYHRPMHGFSDTN-UYAOXDASSA-N 415.398 2.461 0 1 HEAF O=C1O[C@@H](CNC(=S)N2CCCC2)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21 27310407 SROAVLOFGHEDIA-ZFWWWQNUSA-N 420.510 2.482 0 1 HEAF CN1C(=O)[C@@](c2cccc(-c3cncnc3)c2)(c2cnn(C3CCCC3)c2)N=C1N 72181009 RSBLHFREHLCSDX-JOCHJYFZSA-N 401.474 2.486 0 1 HEAF Cc1cnc(NC[C@H]2CCCO2)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87612988 CAWRXAROYTWFRP-UYAOXDASSA-N 421.501 2.411 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccccc2)[C@]2(C)CC[C@@H]1C2 102211394 JTPQCIDNMXVPHL-DVPANAIYSA-N 402.491 2.404 0 1 HEAF COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC[C@@H](O)C(F)(F)F)n2)cc1OC 115137467 ODPDOKXPRBMEQY-OAHLLOKOSA-N 424.379 2.348 0 1 HEAF O=C(COc1ccccc1)N1CCNC[C@@H]1c1nc(-c2ccc3[nH]cnc3c2)no1 143780116 HKXDPPVIBXTAQN-GOSISDBHSA-N 404.430 2.165 0 1 HEAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccc([N+](=O)[O-])cc23)c1 165888798 OEYOZBYTLZVZFT-UHFFFAOYSA-N 402.436 2.256 0 1 HEAF CCn1cc(-c2cc3c(-c4ccc(=O)n(CC5(C(N)=O)CCC5)c4)n[nH]c3cn2)cn1 205485450 NFLOMYXLCKVCTQ-UHFFFAOYSA-N 417.473 2.326 0 1 HEAF O=C(c1ccc(-c2cnc3cccnc3c2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 218901711 XEEBZVVDMYBQPH-UHFFFAOYSA-N 402.454 2.106 0 1 HEAF N=C1NC(=N)N(OCCCOc2ccc(Br)cc2)C2(CCOCC2)N1 1772602200 OITONSRBHYCWCP-UHFFFAOYSA-N 412.288 2.021 0 1 HEAF CNC(=O)c1ccc(CSc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 1857613945 ULAAWPUCAUOPEP-KRWDZBQOSA-N 423.494 2.100 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)[C@@H]2CC[C@H]([C@@H](O)[C@@H]3CC=CC(=O)O3)O2)cc1 2356338210 PRXVDDVCKQCKQP-HVXPQADMSA-N 402.443 2.420 0 1 HEAF CCc1nc2ccc(C(=O)NCCN3CCNC3=O)cn2c1N(C)CCC(C)C 61930699 XZYVJNZBLIPGGL-UHFFFAOYSA-N 400.527 2.134 0 3 HEAF CCSc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1 102597076 JBIOYBMBWHWTAL-OPOADAIRSA-N 402.516 2.482 0 3 HEAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cnccn2)C1 4546136 CPLWUKDJYFTQKP-PKOBYXMFSA-N 412.490 2.201 0 1 HEAF CN(C)C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 13651569 LWNJCRBOLZSQHL-GFCCVEGCSA-N 407.417 2.080 0 1 HEAF Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccc(C)o3)n2)n1 23360520 QIPISTDFCOPXCR-UHFFFAOYSA-N 409.494 2.033 0 1 HEAF C[C@H](C(=O)OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1 40424166 SFWBFMNNYUARAT-SMDDNHRTSA-N 424.387 2.411 0 1 HEAF COc1cc(CNc2nc(N3CC[C@@H](NC(C)=O)C3)ncc2C)cc(OC)c1OC 82204301 ILQZBNOHMXZPQC-MRXNPFEDSA-N 415.494 2.138 0 1 HEAF CCCOc1nc(N2CCOCC2)ccc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 101549998 LRCQUGPOBAMTNE-KVCCDQMOSA-N 415.534 2.376 0 1 HEAF O=C(Nc1cccnn1)N1CC(Oc2ccc(-c3cccc(OCCO)c3)cn2)C1 114003534 RUVJJFSFPPMCNM-UHFFFAOYSA-N 407.430 2.205 0 1 HEAF C/C=C1\CN2[C@H]3C[C@@H]1[C@]1(C(=O)OC)[C@@H]2C[C@]2(c4ccccc4N(C)[C@H]32)[C@H]1OC(C)=O 169314115 UBTOXVLVFCOIGT-RVBXHFLYSA-N 408.498 2.270 0 1 HEAF CCOC(=O)c1cnc(-c2cc(S(=O)(=O)N(C)C(C)C)ccc2OCC)[nH]c1=O 169335225 NHMVJWJJARARBE-UHFFFAOYSA-N 423.491 2.041 0 1 HEAF NC1CN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1 211020922 OVTVOGQQMFPUDP-UHFFFAOYSA-N 414.395 2.389 0 1 HEAF CC(C)(O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261122861 JVGMVZVCYZVQMN-IYARVYRRSA-N 417.550 2.373 0 1 HEAF NCc1nnn(Cc2ccccc2)c1N/C=C\[C@@H]1[C@H](CN)N=NN1Cc1ccccc1 1911577344 YYUVPYOXSFKEDN-OFFRDUJJSA-N 417.521 2.290 0 1 HEAF CO[C@]1(C)N(C=Cc2ccccc2)C(=O)C2=C[C@@]3(C(=O)N(C)c4ccccc43)C(=O)N21 2356646798 PLQBGVIHNRFEKK-DNQXCXABSA-N 415.449 2.460 0 1 HEAF O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NN1CCN(CCO)CC1 40639843 GGMKBIYDBNJPIJ-UHFFFAOYSA-N 400.323 2.371 0 1 HEAF O=C(N[C@@H]1CCC[C@@H](C(=O)NN2CCOCC2)C1)NC12CC3CC(CC(C3)C1)C2 84758559 JHWIVUUPPUBZQX-SSAUXNHXSA-N 404.555 2.177 0 1 HEAF O=c1n(Cc2nc(-c3ncccn3)cn2CCCCO)c2cnccc2n1C1CC1 95590436 JXFQPUQFMSUUTJ-UHFFFAOYSA-N 405.462 2.007 0 1 HEAF NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccc(OC(F)F)cc1 144027271 DEGMFLXOCOECJS-BQYQJAHWSA-N 422.406 2.487 0 1 HEAF COC(=O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](O)[C@@H]1OC 169313896 MDJQWFFIUHUJSB-NTGYCQOBSA-N 414.502 2.281 0 1 HEAF Cc1ccc(-n2nc([C@@H]3COCCN3)cc2NC(=O)c2cnn3cccnc23)cc1 203734837 DDOSWAHACIQEBR-SFHVURJKSA-N 403.446 2.137 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)([C@H](C)N1CCN(CCO)CC1)O2 587414698 UZHMQPPGOIYYNL-KSFYIVLOSA-N 415.559 2.498 0 1 HEAF O=C1C[C@@H]([C@H](O)[C@H](O)[C@H](O)COCc2ccccc2)Oc2c1ccc1c2CCCC1 587534116 VXDLBJCYOZAMKI-ACESQOTJSA-N 412.482 2.199 0 1 HEAF O=C1C=C(C(F)(F)F)N[C@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)N1 587558011 UMHOKZGQSLRMRK-OLMNPRSZSA-N 406.316 2.214 0 1 HEAF NCc1ccc(-c2ccc(N3C[C@H](Cn4cc(C(=O)O)nn4)OC3=O)cc2F)cc1 1857638986 SQCSRXLQQVGVML-HNNXBMFYSA-N 411.393 2.267 0 1 HEAF CC(C)C[C@@H]1NC(=O)[C@@]23[C@@H]1[C@@H](C)C(CO)=C[C@@H]2[C@H]1[C@@](C)(O)CCC[C@@]12CC[C@@]3(O)O2 2356325589 QATSZQQBBVIJIU-RWJMEIGDSA-N 419.562 2.121 0 1 HEAF COc1cc(C=CC(=O)OC[C@@H](O)COC(=O)C=Cc2ccc(O)cc2)ccc1O 2356582377 GRWHNBXHXKFRHQ-SFHVURJKSA-N 414.410 2.280 0 1 HEAF CCCCc1ccc(Nc2nc(N)c3ccn([C@@H]4C[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)cc1 40641048 HKUYFUJIZVTTMR-KLIQENQMSA-N 411.506 2.375 0 1 HEAF COc1ccc(-n2c(=O)c3ccccc3n(S(=O)(=O)c3ccccc3)c2=O)cc1 49808542 HSSLNMQXNLJHMG-UHFFFAOYSA-N 408.435 2.398 0 1 HEAF O=C([C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1)N1CCNCC1 82085313 HFKWHDWZBNMPHE-INIZCTEOSA-N 404.923 2.500 0 1 HEAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NCCO)nc1C1CCCC1 95574490 RISVWPNEPKGDDF-KFEYVJSYSA-N 400.523 2.208 0 1 HEAF O=C(NC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2 95869470 KJIZOFQBYBHGNT-WKDRNLAYSA-N 407.514 2.215 0 1 HEAF COc1cc(OC)nc([C@@H](O)c2ccccc2NS(=O)(=O)c2ccccc2)n1 103181111 OVFCLHQZYWNOGT-SFHVURJKSA-N 401.444 2.376 0 1 HEAF CO[C@H]1CN(C[C@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 224010130 VPYTYXYRVSIIIX-YWZLYKJASA-N 424.469 2.484 0 1 HEAF CCOC(=O)Cc1ccc2nc(CCc3ccc(S(=O)(=O)NC)cc3)[nH]c2c1 586946866 QTNRUFLDPVEUMW-UHFFFAOYSA-N 401.488 2.362 0 1 HEAF Cc1nc2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2cc1Br 586960446 WWBUDDUWWNVEIS-OAHLLOKOSA-N 411.281 2.498 0 1 HEAF COc1cc2c(cc1OC)[C@@](C)(c1csc(NC(=O)C3CNC3)n1)N(C)[C@H](C)C2 962636387 SDQRJEGETCLXAB-GTJPDFRWSA-N 416.547 2.458 0 1 HEAF CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCOCC2)cc1 2356300398 IVPDLCMZPNGMEF-OPYAIIAOSA-N 417.623 2.082 0 1 HEAF COc1cc(O)c([C@H]2Oc3cc(OC)c(OC)c(OC)c3C(=O)[C@H]2OC)cc1O 2356441807 FUVIJIQGEQKKHY-YLJYHZDGSA-N 406.387 2.464 0 1 HEAF COc1cc(C=CC(=O)OC[C@@H](O)[C@@H](OC)c2ccc(O)c(OC)c2)ccc1O 2356484104 IYGJNXKQEYRFJG-UTKZUKDTSA-N 404.415 2.420 0 1 HEAF COc1ccc2c3c(c(=O)n(C)c2c1OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O3 2356726121 XQKSZKJCUKGHEH-MOPGFXCFSA-N 419.430 2.263 0 1 HEAF COC(=O)c1cc(OC)cc(O)c1OC(=O)c1c(O)cc2cc(C)oc(=O)c2c1O 13385068 FYRHLZVZOQUTTL-UHFFFAOYSA-N 416.338 2.233 0 1 HEAF biogenic C[C@H]1CNCCN1c1nc(Nc2ccncc2)nc(NC2Cc3ccccc3C2)n1 45290347 YTZLVGNNQRAUDS-HNNXBMFYSA-N 402.506 2.388 0 1 HEAF CN1C[C@@](C)(CO)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21 95565933 XBNAKIHXMVQEDI-FQEVSTJZSA-N 406.385 2.162 0 1 HEAF COc1c(C)cnc(Cn2c3ccccc3n3c(=O)cc(N4CCNCC4)nc23)c1C 95586661 PDYCYONLVICFRS-UHFFFAOYSA-N 418.501 2.128 0 1 HEAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCC3)[C@H](CO)O2)nn1 95903565 KUYWOVKYSXLXIG-CDXJDZJCSA-N 414.506 2.169 0 1 HEAF Cn1cnc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccc(F)cc3)cc2)c1 100106974 OZRMJMQCNTWJBW-CEQLMSFQSA-N 412.490 2.355 0 1 HEAF O=C(NCCCN1CCCCC1)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 102128435 RDVFSDAPXVNJDO-PSHVLCQKSA-N 415.559 2.022 0 1 HEAF CS(=O)(=O)c1ccc(-n2nc(-c3c[nH]c4nccc-4c3)c3c(N)ncnc32)cc1 1857647177 HDTSXRNXHXFDQG-UHFFFAOYSA-N 405.443 2.296 0 1 HEAF O=C(NC1CCCCCC1)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1 4956267 OOZLTVAYARMNNO-UHFFFAOYSA-N 417.550 2.177 0 1 HEAF CC(C)Cn1c(O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(=O)c2ccccc21 5563327 OUGPMWZNPBMPBN-UHFFFAOYSA-N 415.471 2.263 0 1 HEAF C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO 7996773 NBMKJKDGKREAPL-VEUIHFRWSA-N 408.922 2.165 0 1 HEAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N[C@H](CO)COCCCc1ccccc1 26394531 DLPBBVPHWIOXTJ-DENIHFKCSA-N 400.519 2.005 0 1 HEAF COc1cc(-c2cnc(N)c(N3CC[C@H](C(=O)O)[C@@H](C)C3)n2)cc(OC)c1OC 64390571 PKQMCKYXYCALMZ-AAEUAGOBSA-N 402.451 2.299 0 1 HEAF COC(=O)[C@@H](Cc1ccccc1)N1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72126036 LFUIDCCBVMQKMF-XLIONFOSSA-N 422.437 2.218 0 1 HEAF CC(C)CCn1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1 72179236 DUYKHVPWTFUMKA-JOCHJYFZSA-N 403.490 2.417 0 1 HEAF COCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196021 ARZIIXATBPXILH-UHFFFAOYSA-N 400.401 2.017 0 1 HEAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)c1 95797453 RRLZFIWWQYDBIR-QZNHQXDQSA-N 406.482 2.270 0 1 HEAF O=C(NCc1ccc(Cl)cc1)[C@@H]1[C@@H]2C=C[C@]3(CN(Cc4cccnc4)C(=O)[C@@H]13)O2 195434063 IWHAHSURAGHBBL-JZJXAQOMSA-N 409.873 2.333 0 1 HEAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586887702 IXFCYUBPSAWXRS-CABCVRRESA-N 407.220 2.383 0 1 HEAF CCn1cc(Br)c(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)n1 586999991 IHCYOLMTHRTKOU-UHFFFAOYSA-N 412.313 2.383 0 1 HEAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OC[C@@H]1CCO1 1857557799 LJSKBLDXVGXGRO-AWEZNQCLSA-N 410.879 2.336 0 1 HEAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1cnccn1 4546874 ZKAZXAFQLHQSQD-PKOBYXMFSA-N 406.527 2.199 0 1 HEAF CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C2 26001968 GYQNKVOVVAGQQY-ORXUGRHRSA-N 402.491 2.404 0 1 HEAF COc1cc(CC[C@H](O)CC(=O)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O 85632482 BASPATUFWCZXIF-IRXDYDNUSA-N 404.459 2.219 0 1 HEAF biogenic,in-vitro CNC[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95732136 DTSMYPYKMZUDTF-AUSJPIAWSA-N 422.522 2.481 0 1 HEAF CCCC(=O)N1CC2(C1)CN(C(=O)CC)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868570 MFANMHZCMRZWLZ-SFHVURJKSA-N 413.518 2.353 0 1 HEAF O=C(c1ccncc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1 95894734 IBDAQUBWSFJDHC-HKBOAZHASA-N 400.438 2.106 0 1 HEAF COc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cn(C)cn3)cc2)c1 100106912 XDLMOPWMJRPDTO-XVAYZXCPSA-N 424.526 2.224 0 1 HEAF C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 137607938 FCUKEHVAKLVDOY-PGEPPDQTSA-N 423.557 2.435 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CCCCO 169326454 JAHUCJRURRJKRD-LYFLUPHASA-N 403.475 2.062 0 1 HEAF CN(Cc1nc2c(S)nc(S)nc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928501 DHCFKPCDMJCQRF-UHFFFAOYSA-N 401.926 2.404 0 1 HEAF COc1cc2c3c(c1)O[C@@]1(CC(=O)N(c4ccc(F)cc4)N=C1C(=O)O)[C@@H](C2)C3=O 587429670 WEIVZUFLKWECBO-QKKBWIMNSA-N 410.357 2.198 0 1 HEAF COc1ccc(C=O)cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587786713 PJVVFWSTVXKFQU-UHFFFAOYSA-N 401.444 2.072 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4C[C@@H]4C3)n2)cc1OC(F)F 653775406 MUKLFHZULONXOZ-MQYQWHSLSA-N 416.432 2.156 0 1 HEAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@](CCNCCO)(c2ccccc2)N1 962634491 KEDCPHZVYQOQHD-ICSRJNTNSA-N 424.419 2.400 0 1 HEAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3ccccn3)(c3nc[nH]n3)N12 962660390 HHXAKQUWMAKBOQ-FGZHOGPDSA-N 400.442 2.138 0 1 HEAF CCOc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@]12C[C@H](O)[C@H](O)[C@@H]1C2 1772653059 XWCRMZLTCANGMV-YDYCPSOVSA-N 415.881 2.331 0 1 HEAF COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc(OC)nc4)C[C@@H]3F)[nH]c2c1 2356299340 GPPMURVZAMFHQZ-YJBOKZPZSA-N 414.437 2.492 0 1 HEAF CC[C@@](O)(C(=O)O)c1cc2n(c(=O)c1COC(C)=O)Cc1cc3c(C)cccc3nc1-2 2356440753 OTIUEIVRDBSCAY-QHCPKHFHSA-N 422.437 2.479 0 1 HEAF COc1cc(O)c([C@@H]2Oc3cc(OC)c(OC)c(OC)c3C(=O)[C@H]2OC)cc1O 2356441805 FUVIJIQGEQKKHY-FXAWDEMLSA-N 406.387 2.464 0 1 HEAF CC1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1 5054983 ZSSIUBOXOXOLTC-UHFFFAOYSA-N 421.519 2.028 0 3 HEAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1cccc(Cl)c1)N1C(=O)c3ccccc3NC(=O)[C@@H]21 15936658 BELFLLAIXPLKDJ-XMTFNYHQSA-N 423.856 2.479 0 3 HEAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 101958176 MJPYLTDWDGPCEF-HZVDNRATSA-N 413.905 2.186 0 3 HEAF Cc1c(C(=O)N2CCCC[C@H]2C)sc2ncn(CC(=O)N3CCCC3)c(=O)c12 2922668 TZTSPRZWRBHPBV-CYBMUJFWSA-N 402.520 2.403 0 1 HEAF O[C@@H]1CN(Cc2ccc3ccccc3n2)CC[C@H]1N1CCN(c2ccccn2)CC1 11664908 YSGYUGPXVGUDDU-DHIUTWEWSA-N 403.530 2.387 0 1 HEAF COc1ccccc1Cn1c(=O)c2cccnc2n(CC(=O)Nc2ccccc2)c1=O 20861200 XZUAOJYYTFYSIW-UHFFFAOYSA-N 416.437 2.254 0 1 HEAF NC(=O)c1cc([C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1O 27072883 RTXRHCDARJIGHX-SFHVURJKSA-N 409.408 2.366 0 1 HEAF O=C(O)CCC(=O)Nc1ccc(Br)cc1C(=O)N1CCSCC1 29044764 AKFQLUADBQTAJD-UHFFFAOYSA-N 401.282 2.441 0 1 HEAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCO)cc2)nc1 40421722 UJZZPRXXAHKCBK-UHFFFAOYSA-N 424.500 2.106 0 1 HEAF CC1=C[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O 72121515 NVXCKUGWJKKKMW-ADWPFFDDSA-N 409.482 2.198 0 1 HEAF CN(C)CC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 100122537 NFWIPWDVLUFCCY-GPXNEJASSA-N 408.546 2.061 0 1 HEAF COc1cc(OC)nc([C@@H](c2ccccc2NS(=O)(=O)C(F)(F)F)N(C)C)n1 103185341 GCRTYNXGJJVYFH-CQSZACIVSA-N 420.413 2.406 0 1 HEAF NC(=O)/C=C(\O)C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1 201561980 HKFDCMIVIOFMDJ-FEEIMYBTSA-N 402.834 2.436 0 1 HEAF O=C(O)C[C@@H](O)Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586893678 YVLJXGOMOICCRL-JTQLQIEISA-N 409.851 2.395 0 1 HEAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(Cl)c(Br)cnc2[nH]1 586938911 LKEBYFCROWHGOQ-LURJTMIESA-N 419.692 2.147 0 1 HEAF CCNC(=O)CCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587231366 WPRRASCTFXORSW-UHFFFAOYSA-N 402.476 2.441 0 1 HEAF COC(=O)CC[C@H](C(=O)OC)[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962949920 CXJGLSLKIAAXST-ZMDDKVTMSA-N 419.808 2.175 0 1 HEAF O=C(CCN1CCN(c2ncccn2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 1857657033 XMAJZXPBSHQXFR-UHFFFAOYSA-N 405.502 2.097 0 1 HEAF C[C@@H]1C(=CC(=O)N(C)CCO)CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C(=O)[C@H](O)[C@@]12C 2356727856 UBQXIXHBBSYXBR-AASNWRSBSA-N 421.578 2.163 0 1 HEAF COc1cc(O)c2c(c1Cl)C=CC[C@H](O)[C@H](O)[C@@H](O)CCC[C@@H](C)OC2=O 2356803581 XGLNDLGMFSZWKZ-FENQKFPNSA-N 400.855 2.269 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@H](O)[C@@H]2[C@@]2(C)C[C@@H](O)[C@@]12O 14681030 OEBGQVIRXPDBGY-METLCYJQSA-N 418.486 2.028 0 1 HEAF endogenous,in-man Cc1cccc(N2CCN(C(=O)c3noc4ncnc(N5CCOCC5)c34)C[C@H]2C)c1 20993630 MUJAODLAEMZIGX-MRXNPFEDSA-N 422.489 2.114 0 1 HEAF COC(=O)/C=C/C(=O)N[C@@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 35000819 PUQVRHKDNGLTRM-GBRGJBQSSA-N 422.525 2.350 0 1 HEAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95661637 MSANHVRCNCEZEY-LIRRHRJNSA-N 404.511 2.093 0 1 HEAF CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3cncnc3)ncc2C(N)=O)cc1 96937949 DNKPXGRUCUIEIC-UHFFFAOYSA-N 419.489 2.481 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncnn4C)C[C@H]3C2)n1 116826518 VYLYNEISXXDIDL-CALCHBBNSA-N 403.490 2.097 0 1 HEAF O[C@H](c1nccs1)[C@@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1 146313655 YONMJOFOMQEUQP-KDOFPFPSSA-N 412.519 2.268 0 1 HEAF COc1cc2c(cc1OC)[C@H](C)N(C(=O)CCN1C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C1=O)CC2 195287786 IGEZAFVOCVYQQE-ISNQLSFASA-N 424.497 2.347 0 1 HEAF O=C(NC1CCOCC1)c1cccc(NC[C@@H](O)CN2CCc3ccccc3C2)c1 219779480 JFNXEXZXOMAHCI-HSZRJFAPSA-N 409.530 2.427 0 1 HEAF Cc1cc(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@H](O)[C@H](CO)[C@@]23O)c(O)cc1O 257617771 XAJFXYLALLZDAD-NAHSWTSISA-N 420.502 2.108 0 1 HEAF endogenous,in-man CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1 586925601 HQJJPAMAWFZEIP-UHFFFAOYSA-N 406.485 2.185 0 1 HEAF COC(=O)Nc1ccc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)cc1 587243039 BQYLDEWGLRZMHF-UHFFFAOYSA-N 423.473 2.158 0 1 HEAF COc1cc2c3c(c1)O[C@@]1([C@H]4OC(C)(C)O[C@@H]4CO[C@]14COC(C)(C)O4)[C@@H](C2)C3=O 587454900 ZGFALGOKGVRFEK-GFWJPNMOSA-N 418.442 2.211 0 1 HEAF Nc1ncc(-c2cc(N3CC4(CCOC4)C3)nc(N3CCC3)n2)cc1OC(F)F 653769221 LBZJWELIPCKOQY-UHFFFAOYSA-N 404.421 2.159 0 1 HEAF Cc1cc(C(=O)NC2CCCC2)cn2c(N3CCN(S(C)(=O)=O)CC3)ccc12 1772623604 JKJJVFDKIKFTLF-UHFFFAOYSA-N 404.536 2.002 0 1 HEAF CCCN1C(=O)[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O 1857535211 QEOAFJWYKLKPMK-VIPLHTEESA-N 406.504 2.110 0 1 HEAF NCc1ccc(-c2ccc(N3C[C@H](Cn4nncc4C(=O)O)OC3=O)cc2F)cc1 1857639973 OIJCRNMIGMQZMF-OAHLLOKOSA-N 411.393 2.267 0 1 HEAF CN1CCN(CCNC(=O)Nc2nccnc2OCc2ccccc2Cl)CC1 1857771403 FWLXNOFFCUMBNW-UHFFFAOYSA-N 404.902 2.078 0 1 HEAF CNC(=O)c1cc(C(=O)N[C@H]2[C@H]3COC[C@H]32)cc2c1O[C@H](CF)[C@H]2c1ccccc1 1911574484 WZQLVEPIBAOOGF-UJMXGEILSA-N 410.445 2.283 0 1 HEAF CC(C=CC(=O)N[C@H](C(=O)O[C@H](C)[C@@H](C)C(=O)O)[C@@H](C)c1ccccc1)=CCO 2356323412 KFJCKGHURGOYCG-YZLZLFLDSA-N 403.475 2.422 0 1 HEAF COc1ccc(CNC[C@@H]2Cn3c(-c4ccc5c(c4)OCCO5)cnc3CO2)cn1 2356473425 FIYLPUBWLJQKHS-QGZVFWFLSA-N 408.458 2.414 0 1 HEAF O=C(CN1C(=O)[C@H]2CCCN2c2ncc(Cl)cc21)NCc1ccc2c(c1)OCO2 20465127 ZGVMGPHOQJPCFI-CQSZACIVSA-N 414.849 2.096 0 3 HEAF CC(=O)O[C@@H]1C=C2C(=O)OC[C@]23CC(=O)[C@@H](C)[C@](C)(CCC2=CCOC2=O)[C@H]3C1 15050225 UMGIWYQIMHDLBO-UXHHIDROSA-N 402.443 2.286 0 1 HEAF Cc1cc(COc2ccc(C(=O)NC[C@@]3(C)NC(=O)NC3=O)cc2)c2ccccc2n1 28708238 BDTGEWQPSASMAZ-HSZRJFAPSA-N 418.453 2.450 0 1 HEAF CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2NC1=O 96258725 MDMMWSVMDMOFFW-IBGZPJMESA-N 403.460 2.347 0 1 HEAF CNC(=N)N1C=CC[C@]23[C@@H]4CC[C@@](C)(CC[C@@H]12)[C@]31C[C@@](O)(COC)C(C(=O)O)=C1C4 103524836 YJIMNOKVZKHGQJ-FNRPOLHYSA-N 415.534 2.478 0 1 HEAF biogenic,in-vitro O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCOC5)c4n3)nn2)C1 169706845 SBECQLBYVAZKCS-UONOGXRCSA-N 418.461 2.046 0 1 HEAF Cn1ccc(CNc2ncc(-c3cnc4ccc(N[C@H]5CC[C@H](N)CC5)nn34)cn2)n1 299849735 UPHCCRATSXLNPZ-WKILWMFISA-N 418.509 2.214 0 1 HEAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)s1 587024044 LQBUDOXDBLFXBN-UHFFFAOYSA-N 409.493 2.756 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F 653670134 DPZBFFFFALCALG-AGIUHOORSA-N 422.411 2.248 0 1 HEAF C[C@@H]1C(=O)Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2NC1=O 6817070 IIANMHZTPOQQAX-LLVKDONJSA-N 407.879 2.388 0 3 HEAF Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOCC2)cc1C 206493441 IYAFTRAMFGSXSZ-UHFFFAOYSA-N 416.543 2.396 0 3 HEAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCO 4296857 MLNQAGYBNYYEMG-CTNGQTDRSA-N 414.458 2.303 0 1 HEAF O=C(C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)N1CCC(Cc2ccccc2)CC1 6771499 WAYASNRZSBMCOA-UHFFFAOYSA-N 416.547 2.292 0 1 HEAF Cc1ccc(-n2c(=O)c3c(cnn3C)n(CC(=O)Nc3cccc(C)c3)c2=O)cc1 8592166 RVWVTEMUJCYRTP-UHFFFAOYSA-N 403.442 2.141 0 1 HEAF C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553761 PMMBKQKANXZMJI-FXSVLNLJSA-N 422.566 2.466 0 1 HEAF biogenic Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)cc2)[C@H]2CCCCN2)sc1CO 84757992 MPPPCKJTSWYYFO-ZBFHGGJFSA-N 406.483 2.021 0 1 HEAF O=C1[C@H]2[C@@H]3CC[C@H]([C@H]4CC[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 100678747 PJULOFHLHHETAD-MKUJHJDCSA-N 423.561 2.046 0 1 HEAF O=C1C(=O)N(C[C@H](CO)NCCNc2ccnc3cc(Cl)ccc23)c2ccccc21 299825257 DYSIGPGKXNJMFT-OAHLLOKOSA-N 424.888 2.480 0 1 HEAF Cc1cc(C)[nH]c(=NC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2cc(F)ccc2-n2nccn2)n1 473179069 DAADRZLAPLOSSY-KVSKMBFKSA-N 421.480 2.340 0 1 HEAF N=C(N)c1ccc(-c2cc(CC(=O)NCCCO)c(-c3ccc(C(=N)N)cc3)o2)cc1 1772645158 WLIXWNNUULVNAE-UHFFFAOYSA-N 419.485 2.223 0 1 HEAF O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1cn(-c2ccccc2)c(=O)nc1O 1911584113 VKGQLXSGSOZFLF-UHFFFAOYSA-N 405.263 2.295 0 1 HEAF CNC(=N)N1C=CC[C@@]23[C@H]4CC[C@@](C)(CC[C@@H]12)[C@]31C[C@](O)(COC)C(C(=O)O)=C1C4 2356497067 YJIMNOKVZKHGQJ-QCIWQQQXSA-N 415.534 2.478 0 1 HEAF CCCCCC[C@H](O)CCCCCCC=CC[C@H](O)[C@@H](O)[C@](N)(CO)C(=O)O 2356593749 VYUHMYFZWTWSOT-CTAFRAEOSA-N 403.560 2.101 0 1 HEAF CN1[C@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@H]2[C@H]1CCN2C1CCCCC1 2356866022 WDQJXJLCNREZMK-MQSCRBSSSA-N 412.578 2.289 0 1 HEAF CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1 5068488 NRQJJIPCBWWVRR-UHFFFAOYSA-N 417.487 2.229 0 3 HEAF Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 6868686 KQIRKQRTEDLCCQ-UHFFFAOYSA-N 402.447 2.347 0 3 HEAF O=C(COc1cccc(F)c1C(=O)N1CCCC1)N[C@H](CO)Cc1ccccc1 49070481 GVKGWEDDGOBRSO-KRWDZBQOSA-N 400.450 2.160 0 1 HEAF CCOCn1c(Cc2cc(C)cc(C)c2)c(I)c(=O)[nH]c1=O 84670053 QULZTIRSUVIDDG-UHFFFAOYSA-N 414.243 2.343 0 1 HEAF CC[C@H](O)[C@@H]1CCC[C@H]2[C@@H]3C(=CCCN12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3C 85532532 SKRHLHLYXMJBNB-OHDXVQFPSA-N 405.491 2.212 0 1 HEAF biogenic,in-vitro COc1cc(C)c(C(=O)Oc2c(O)c(C)c(O)c3c2COC3=O)c(O)c1C(=O)O 85994920 OLOXJZZFUNKHLC-UHFFFAOYSA-N 404.327 2.017 0 1 HEAF O=C(N[C@H]1CC[C@@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO)c1cccnc1 95904133 TZMHVFDOGYXSSH-IRFCIJBXSA-N 413.522 2.449 0 1 HEAF CCCOCCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142958106 XTFGTMPOQSBSFP-SFHVURJKSA-N 416.474 2.066 0 1 HEAF COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(COC(N)=N2)C2(CC2)C(C)(C)O3)cn1 149357948 FVLGCKAZTKQUNT-NRFANRHFSA-N 409.446 2.229 0 1 HEAF CN(C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1 653700696 HBJOIFCSHPAHPL-UHFFFAOYSA-N 420.473 2.255 0 1 HEAF COCCS(=O)(=O)Nc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 1772628042 ZXWVWSYPXBORCX-GFCCVEGCSA-N 418.479 2.229 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)NC2CCCCC2)CC[C@]1(C)O 2356288465 DXZUPNYKARUUKZ-GGPKGHCWSA-N 409.552 2.419 0 1 HEAF CC1(C)C(=O)c2nc3ccccc3c(=O)n2[C@@H]2C[C@@]3(O[C@]21O)C(=O)Nc1ccccc13 2356323279 BHSVORMFPXUPEG-UZFJHSOTSA-N 417.421 2.117 0 1 HEAF COCn1cc([C@@H]2[C@@H](CO)OC(=O)[C@]23CC(=O)Nc2cc(O)ccc23)c2ccccc21 2356499731 JBXWPBFPRJEQLO-LSWJPFSZSA-N 422.437 2.232 0 1 HEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CCCN(C(=N)NC)C1 2356822531 FWOLDENPBMIYHG-VJELNIDOSA-N 405.539 2.211 0 1 HEAF CCc1nc2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(CC)CCOC 61903151 QHLNIPMONFJNMN-UHFFFAOYSA-N 415.538 2.112 0 3 HEAF CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cccc3nsnc23)cc1 4918068 XGWGWPJXCYCSHE-UHFFFAOYSA-N 405.457 2.280 0 1 HEAF CCc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 13607969 VNAFAEBYLSLJPI-INIZCTEOSA-N 420.466 2.207 0 1 HEAF CC(=O)OCCOCn1nc(C(N)=O)nc1Sc1cccc(C(F)(F)F)c1 49052215 XUPLBSMDSQZIPG-UHFFFAOYSA-N 404.370 2.084 0 1 HEAF Cc1ccccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1 71294611 DVWZDEQXQWWQOU-UHFFFAOYSA-N 424.563 2.366 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccn1)CC31CN(C(C)=O)C1 95796006 AEBFMYWPPWPPTO-FQEVSTJZSA-N 406.486 2.221 0 1 HEAF CCCC(=O)N1CC2(C1)CN(C(=O)CC)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95868514 MFANMHZCMRZWLZ-GOSISDBHSA-N 413.518 2.353 0 1 HEAF O=C(c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccn1)N1CCOCC1 96175984 UUGUZTUFVNGSHH-UHFFFAOYSA-N 409.446 2.050 0 1 HEAF Cc1nc(C)n(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)n1 143871625 PIAVMUPNSMEUGB-UHFFFAOYSA-N 422.518 2.244 0 1 HEAF O=C(N[C@@H]1COC2(CCNCC2)C1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 166931534 TUPHMYBNINVORG-FQEVSTJZSA-N 421.501 2.270 0 1 HEAF Cc1onc([C@@H]2CCCNC2)c1COc1ccc(C(=O)N2CCC[C@@H]2CO)cn1 169685459 DDGDQPSVYMRUCV-NVXWUHKLSA-N 400.479 2.021 0 1 HEAF COc1ccc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@@H]45)[C@H]3C2)cc1O 238734652 JMRMZVBPNFZCFW-VPAKFMSCSA-N 414.502 2.421 0 1 HEAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586930506 QQILYRDEWSDGPG-UHFFFAOYSA-N 422.532 2.097 0 1 HEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cncc(C)c3[nH]2)cc1 586940648 ZCKCFFZETNICGP-KRWDZBQOSA-N 413.503 2.217 0 1 HEAF CCOC(=O)C1(C(=O)OCC)CC[C@@]2(C1)NC[C@H]1CC(=O)N(C)c3cccc2c31 963033187 QFUODWDZNNVOJN-PEBXRYMYSA-N 400.475 2.232 0 1 HEAF COC(=O)CCCN1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2Cl)NS1(=O)=O 1911580775 CFARFQLYVPGWEM-AWEZNQCLSA-N 423.274 2.106 0 1 HEAF COCCCN1C(=O)[C@H](CC(=O)NCC2CCCCC2)CC(C(=O)N(C)C)=C1C 61920980 HNIHBHCAOMRIBV-SFHVURJKSA-N 407.555 2.320 0 3 HEAF CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 15957254 DGUQGALTZZPLJP-RBUKOAKNSA-N 423.469 2.089 0 1 HEAF biogenic O=C(C[C@@H]1CCCCN1c1cc(-n2ccnc2)ncn1)NCc1ccc2c(c1)OCO2 35273953 XLIZPIPYSZBNFC-KRWDZBQOSA-N 420.473 2.456 0 1 HEAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2[C@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C1 43208324 VHQZXUBTPDOCIZ-NAPGAZSUSA-N 407.511 2.402 0 1 HEAF N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1 64539264 FWJTWPCUYOVBNF-OAHLLOKOSA-N 419.316 2.483 0 1 HEAF COc1cc([C@H]2C3=C(COC3=O)Nc3nc(SC)nc(N)c32)cc(OC)c1OC 71281197 ZAKFAAPBQYCLFJ-LBPRGKRZSA-N 416.459 2.175 0 1 HEAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)CCN2 82204756 RYPNHFROMSMCSV-UHFFFAOYSA-N 408.458 2.002 0 1 HEAF CCC(CC)N1CCN(CCC(=O)N2c3ccccc3C[C@@H]2C(=O)N(C)C)CC1 84723772 QKJYFMUAABTWKZ-OAQYLSRUSA-N 400.567 2.229 0 1 HEAF CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO 95878182 ICOKMGAFJTZXSU-JHMXWDHMSA-N 421.541 2.386 0 1 HEAF CCC(=O)N1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 95880328 QCUTVKLKCVWROJ-NKADTIOMSA-N 422.481 2.092 0 1 HEAF COc1cccc(-c2cn(CC[C@H]3CC[C@H](NC(=O)CC4CC4)[C@@H](CO)O3)nn2)c1 95906595 IODMXJXWPYYVEB-SLYNCCJLSA-N 414.506 2.169 0 1 HEAF CN1CCCN(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 148529246 DTOGAAZISDKJFP-OAHLLOKOSA-N 409.458 2.316 0 1 HEAF COc1cccc(OC)c1O[C@@H]1CC[C@H](NC[C@H]2COc3ccccc3O2)[C@H]1O 253660200 RYFUCNGARHQDEH-PVMRSWARSA-N 401.459 2.404 0 1 HEAF CC(C)(C)OC(=O)NC1(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)CCC(O)CC1 587237826 YSIVCVMZGHJQLT-UHFFFAOYSA-N 411.480 2.465 0 1 HEAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)N4CCOCC4)cc1)[C@@H](C2)C3=O 587442977 KEQPFQLUKPXMOK-FDDCHVKYSA-N 409.438 2.422 0 1 HEAF COC(=O)[C@]1(CC(=O)c2cccn2C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769729 TWIRHMYIMVHSJG-IFXJQAMLSA-N 408.376 2.312 0 1 HEAF C[C@@H]1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1CCS(N)(=O)=O 1772657113 ASNVRAUVNPTTIK-LLVKDONJSA-N 423.491 2.328 0 1 HEAF CC(=O)N[C@H](C(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H](O)[C@@]2(C)C2=C1C(=O)OC2)C(C)C 2356509195 HBMYEJCMSBLMPA-VGKUGOBLSA-N 407.507 2.119 0 1 HEAF O=S1(=O)[C@H]2C[C@H](CO)O[C@@]2(CO)CN1Cc1ccc(-c2cccc(Cl)c2)cc1 61944845 COHLGOBNACZJEN-HSALFYBXSA-N 423.918 2.033 0 3 HEAF CN1C(=O)C[C@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)NC1=O 28528155 NUEAXWSMEDAKSG-CQSZACIVSA-N 423.404 2.017 0 1 HEAF O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCNC2)CNC3=O)ccn1)c1cccc(F)c1 73223533 VZMUGQWLTZKXEN-QFIPXVFZSA-N 405.433 2.443 0 1 HEAF CCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF 95603828 ONFHORMKUAUOAQ-AWEZNQCLSA-N 412.483 2.155 0 1 HEAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccccc1 95676631 TXCGFGBWYOSXMX-ACRUOGEOSA-N 414.477 2.213 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95905399 UWUYFIXOXMAJDQ-KSZLIROESA-N 422.526 2.408 0 1 HEAF Cc1cnc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc1C 116828444 ORNLGBMXOLRNAE-IYBDPMFKSA-N 407.453 2.022 0 1 HEAF CCC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1 143646893 UTDFNPQIXLLZIT-HNNXBMFYSA-N 419.526 2.439 0 1 HEAF Cc1cc(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]32)nc(C)n1 169701382 NTJZTWQASWQMOZ-YJBOKZPZSA-N 407.453 2.164 0 1 HEAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCO[C@@H](COC)C4)ncn3)c2c1 225560516 BLPHHXZMJVJEAC-GOEBONIOSA-N 413.478 2.285 0 1 HEAF COc1ccccc1C=c1c(O)nc(=Cc2cccc(Cl)c2Cl)c(=O)n1C 299858079 QBGFTXFOEVZOIL-UHFFFAOYSA-N 403.265 2.459 0 1 HEAF CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1[C@H]2CC3C[C@H]1CC(CO)(C3)C2 473130373 KNSQRFXJCMPXOL-IYYAYNBDSA-N 424.538 2.186 0 1 HEAF NCCCCN(C[C@H]1CN(C(=O)c2ccco2)CCN1)[C@H]1CCCc2cccnc21 473170131 QNPWTRQESWAOET-PMACEKPBSA-N 411.550 2.207 0 1 HEAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(OCCN(C)C)cc2[nH]1 586930107 LVFXNCZDAROVQS-UHFFFAOYSA-N 404.492 2.038 0 1 HEAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1 586945956 DLXMYNAEHXYOLT-GFCCVEGCSA-N 413.459 2.269 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccnn2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581508 LTDQJJRKLOLQJV-PGRDOPGGSA-N 422.393 2.115 0 1 HEAF O=C(O)CN1C=C[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2cc(F)cc(F)c21 962907971 KDMCEUQJNALONY-JXFKEZNVSA-N 404.344 2.365 0 1 HEAF COCCOc1n[nH]c2cc(NC(=O)N[C@H]3CN(C)C[C@@H]3c3ccccc3)ncc12 1772621816 BCHDOAGNHDIJBB-AEFFLSMTSA-N 410.478 2.202 0 1 HEAF CC(C)(C)NC(=S)NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1 1772651395 JBAMAWMCGDGZMJ-AWEZNQCLSA-N 422.526 2.250 0 1 HEAF N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NC12CC3CC(CC(C3)C1)C2 1857634334 DYMJEGOKWUGLDS-ICKTVMQBSA-N 411.546 2.338 0 1 HEAF C[C@@H]1OC(=O)C=C[C@H](O)[C@H](OC(=O)CCC(=O)O)CCCCCCCC[C@@H]1O 2356334662 LHCHMGFKQQZRRH-LUKYLMHMSA-N 400.468 2.107 0 1 HEAF CS[C@]12Cc3ccccc3N1C(=O)[C@]1(SC)CC3=CC=C[C@@H](O)[C@@H]3N1C2=O 2356663144 VMAQUOXNRYDJGR-YAJHFMINSA-N 400.525 2.166 0 1 HEAF CCCN(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 61922210 SIYLSUCSDALFCR-WWGRRREGSA-N 414.344 2.406 0 3 HEAF COc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)C2CCCCC2)cc1OC 61928732 JPRPFQGGWSMNBG-FQEVSTJZSA-N 424.519 2.080 0 3 HEAF C=C1O[C@@H]2O[C@H](C)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H]2O1 5848283 LWLULDBWIUTAFQ-RDIDNJODSA-N 404.630 2.015 0 1 HEAF CC(C)C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819047 JSXUSWTTXWMCJW-SKPFHBQLSA-N 424.497 2.177 0 1 HEAF Nc1nc(Nc2ccc(C(=O)NCCc3ccncc3)cc2)cc(N2CCOCC2)n1 39267629 XRKNWNVZJOHNSC-UHFFFAOYSA-N 419.489 2.007 0 1 HEAF CC(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1 49115108 COLFJIUDIQYQTR-UHFFFAOYSA-N 404.511 2.386 0 1 HEAF O=C(NCC1CCCCC1)[C@H]1N[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]2[C@@H]1CO 95879455 RJVOBLMFRUNDER-MPJJRAAHSA-N 411.546 2.363 0 1 HEAF COC(=O)c1cnc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)s1 207229130 UFTNAXNUWXXCFQ-UHFFFAOYSA-N 408.524 2.205 0 1 HEAF CN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4cnco4)c3)cc2F)CS1(=O)=O 219700816 ZRFQYHXYMAYWRA-KRWDZBQOSA-N 421.479 2.409 0 1 HEAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1 2356285987 FQUTZPXVJCSDQE-ZSYWTGECSA-N 406.596 2.065 0 1 HEAF CO[C@]12C[C@@H]3[C@H]([C@H](O)C[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]34C)[C@@H](C)C1=CC(=O)O2 2356405109 HGKRNJGATSTJOF-SGWMECCNSA-N 422.518 2.338 0 1 HEAF CS(=O)(=O)c1ccc(O[C@@H]2COCCN(Cc3cccc4c3OCO4)C2)cc1 2356437541 WNYDQMFMDXYUEU-KRWDZBQOSA-N 405.472 2.099 0 1 HEAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)[C@@H](O)C[C@H](O)C[C@@H]1C[C@H]3O 2356696346 UYVVLXVBEQAATF-VPLGXDKLSA-N 424.578 2.420 0 1 HEAF C[C@H](O)[C@H](C)C(=O)O[C@H](C)CC=CC=C[C@@H]1CC[C@]2(C[C@@H]3OC[C@](C)(CO)[C@@H]3O2)O1 2356803021 WQRQNTBLSXFXCG-NIAMKUBHSA-N 424.534 2.499 0 1 HEAF CN(C)c1ccc(CC(=O)Nc2n[nH]c3ccc(N4CCCS4(=O)=O)cc23)cc1 29041447 HLPOAKREBSMEOL-UHFFFAOYSA-N 413.503 2.350 0 1 HEAF Nc1nc2c(cnn2CCN2CCc3ccccc3C2)c2nc(-c3ccco3)nn12 40402082 OTQDGXDYTSLVAQ-UHFFFAOYSA-N 400.446 2.375 0 1 HEAF CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O 64744337 UUNNUENETDBNPB-HKBOAZHASA-N 414.502 2.112 0 1 HEAF in-vitro Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCN2)sc1CCO 84671576 TWBVJPNEJXOFGT-GDBMZVCRSA-N 422.938 2.188 0 1 HEAF C/C=C1/CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@@H]1[C@]4(C(=O)OC)[C@H](OC(C)=O)O2 139191708 FCGKYGRIKFLOBO-NHJGZARPSA-N 424.497 2.203 0 1 HEAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N)CC3)c1 167734549 MDJYSAAOZSBRQK-NHCUHLMSSA-N 410.543 2.498 0 1 HEAF CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 169697009 XGWUEDFPOSFGBM-CALCHBBNSA-N 406.552 2.448 0 1 HEAF COc1ccc2c3c1O[C@H]1C(=O)C[C@H](SCCO)[C@@H]4[C@H](C2)N(CC2CC2)CC[C@@]341 195301317 UHFHSHZVBZPCAR-RIOSHYNJSA-N 415.555 2.418 0 1 HEAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cc(C)nn3C)c(=O)n(C)n2)nc1 221925958 KYWLZFBUNASRGW-PBHICJAKSA-N 410.478 2.020 0 1 HEAF O=C(O)c1cnc2n(c1=O)C=CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590664 SZTNSXATUFQVLS-AOMKIAJQSA-N 418.361 2.379 0 1 HEAF O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCC[C@H](C(=O)O)C3)cc1c2=O 1911572480 SPABJWKOIWCDAS-ZDUSSCGKSA-N 407.401 2.366 0 1 HEAF CC(C)CN1C(=S)N(Cc2cn(C)c3ccccc23)[C@@H]2[C@H]3OC(=O)[C@@H](C[C@@H]3O)[C@H]21 2356317929 BDZPTKMVKLFXQH-UVBQOVKKSA-N 413.543 2.280 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2cccnc2)C[C@H]1O 2356410940 VAFISSNGLJRUHO-CWBXHPNXSA-N 420.513 2.141 0 1 HEAF CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CN1C(=O)C(=O)c2ccccc21 4894179 NOTTWYQNKNSXCK-UHFFFAOYSA-N 413.499 2.221 0 3 HEAF O=C(c1ccco1)N1CCC[C@@H](c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)C1 104179379 AQRXBZXOBWVSKL-OAHLLOKOSA-N 404.430 2.127 0 3 HEAF CN(C(=O)CCC[S@](=O)c1ccc2c(c1)CN1CC(=O)N=C1N2)C1CCCCC1 26936629 PYCOXABJNJCAQX-GDLZYMKVSA-N 416.547 2.489 0 1 HEAF O=C(Nc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CCCC1 95881371 ROTOGSPOPVMVOD-RPHTVSPISA-N 421.497 2.167 0 1 HEAF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1 95900722 ZQPIRYHZQRYESG-DOSUHQCWSA-N 417.506 2.223 0 1 HEAF Cn1c(=O)cc(Nc2ccc(Br)cc2F)c2c(=O)n(CCCO)cnc21 96167562 ARSSRXYHTSLYOQ-UHFFFAOYSA-N 423.242 2.123 0 1 HEAF CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1 113658753 HEFWYMDXBRQJHR-SFHVURJKSA-N 409.368 2.115 0 1 HEAF CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncncc2-c2cnc3[nH]ccc3n2)C1 169065585 PDOGAEAFDICXFC-AWEZNQCLSA-N 415.523 2.277 0 1 HEAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCc2ccccc21 219590886 UAMDKBMLZPEFEW-VQTJNVASSA-N 412.921 2.250 0 1 HEAF CN1C(N)=N[C@](C)(c2sc(-c3cncc(-c4cnco4)c3)cc2F)CS1(=O)=O 219675571 PUDHZBQAIHLCGW-KRWDZBQOSA-N 421.479 2.409 0 1 HEAF CO[C@@H]1C[C@H]2[C@@]3(CCC[C@@]2(C)COC3)[C@@H]2[C@H](OC(C)=O)C[C@H]3[C@@H](C)C(=O)[C@]21[C@@H]3O 503899908 LVKOHWCPTHGNMX-FOFZIUSTSA-N 406.519 2.362 0 1 HEAF biogenic O=C(O)C[C@H](O)Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586893680 YVLJXGOMOICCRL-SNVBAGLBSA-N 409.851 2.395 0 1 HEAF NS(=O)(=O)c1ccc(CCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 586929282 CYESZYQPBAIGMP-UHFFFAOYSA-N 405.789 2.409 0 1 HEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(F)c4[nH]3)CC2)CC1 586955062 FFZOHQXKMWPJCV-UHFFFAOYSA-N 423.514 2.015 0 1 HEAF O=C1N[C@@H]2[C@H](CCCCC(=O)n3ncc4ccc(Cl)cc4c3=O)SC[C@@H]2N1 587654671 YBOFYZXDBONKJH-DZKIICNBSA-N 406.895 2.416 0 1 HEAF O=S(=O)(c1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)nc1)N1CCOCC1 587876402 SGTIWWJRCOVPQS-UHFFFAOYSA-N 402.407 2.200 0 1 HEAF CCCc1cc(=O)n(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3804570 LSVCOIOCRBCFSB-UHFFFAOYSA-N 402.458 2.395 0 1 HEAF COc1ccc(COCCNCCNS(=O)(=O)c2cccc3cnccc23)cc1 6745126 HGUNWHGLYNLWEE-UHFFFAOYSA-N 415.515 2.328 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3N(N)[C@@H]3COC(=O)N23)OCO4)cc(OC)c1OC 25994621 GHVRSDZNSFEUKE-QZTJIDSGSA-N 415.402 2.003 0 1 HEAF Cc1cc(COc2ccc(C(=O)N[C@H](C)[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 28898152 RWKNBRIIHLUCGT-VLIAUNLRSA-N 418.453 2.449 0 1 HEAF CN1CCN(c2nc(Nc3ccncc3)nc(NC3Cc4ccccc4C3)n2)CC1 45285522 JEBRKVCPEQRUBJ-UHFFFAOYSA-N 402.506 2.341 0 1 HEAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)CCN3)cc1 82204561 NZRZQIFIPLBESB-UHFFFAOYSA-N 423.448 2.193 0 1 HEAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1 84739622 ANNVTFXGUOTPFJ-UHFFFAOYSA-N 413.471 2.192 0 1 HEAF CCc1ccc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 145915248 OSLYSCPHEHAFGH-SXGWCWSVSA-N 418.461 2.053 0 1 HEAF Cn1cc(-c2cc3c(-c4cc(N5CCS(=O)CC5)ncn4)n[nH]c3cc2F)cn1 225564344 OFRBQWGWCPWTPS-UHFFFAOYSA-N 411.466 2.128 0 1 HEAF Cc1cc(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@H](O)[C@@H](CO)[C@@]23O)c(O)cc1O 257617768 XAJFXYLALLZDAD-INRPLACYSA-N 420.502 2.108 0 1 HEAF endogenous,in-man C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586937430 DQURTKNCJPZRRK-LURJTMIESA-N 420.239 2.377 0 1 HEAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(Cc2ccccn2)C[C@H]1C(=O)OC 587478627 SOYFZEWAEQKWPH-GAJHUEQPSA-N 424.453 2.275 0 1 HEAF Cn1c(=O)n(C)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3cccc(F)c23)c1=O 587637175 XDIJCIQCDCXHAI-UHFFFAOYSA-N 406.417 2.011 0 1 HEAF CC(C)(C(=O)N1CCOCC1)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772653468 PWDBDUSJMQFGPJ-UHFFFAOYSA-N 409.490 2.111 0 1 HEAF O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccc2)CC1 1857570410 WOVBXQJRJYJAKS-UHFFFAOYSA-N 415.515 2.242 0 1 HEAF CCOC(=O)Cn1nnnc1/C(=C/c1ccc(OC)cc1)NC(=O)c1ccccc1 1911579778 OJRYRYKKORUFOV-AQTBWJFISA-N 407.430 2.173 0 1 HEAF CCCCC[C@@H]1Cc2c(C)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(C)c(O)c2CO1 2356722821 QTGDWRXXCISJSC-KSUFCKGZSA-N 410.507 2.237 0 1 HEAF O[C@@H]1CC[C@H](Cc2cc(CN3CCCCC3)on2)O[C@H]1CNCc1cccnc1 2356766261 SLQNGGTZTRSVDP-FCEUIQTBSA-N 400.523 2.296 0 1 HEAF COc1ccc(-c2noc(-c3csc([C@@H]4C[C@H](O)[C@@H](CO)O4)n3)n2)cc1OC 61926659 MYULJTLLJCANOS-TUKIKUTGSA-N 405.432 2.061 0 3 HEAF O[C@H](CN1CCN(c2ccccc2)CC1)Cn1nc(-c2ccccc2)c2c1CCNC2 28458769 QOTIJIIDTGKSQF-JOCHJYFZSA-N 417.557 2.379 0 1 HEAF Oc1ccc(OC[C@@H](O)CNC2CCN(c3ncnc4sccc34)CC2)cc1 64548925 MWSQIHKQICLHCJ-INIZCTEOSA-N 400.504 2.395 0 1 HEAF CC(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C 95909284 GIYXVOZQFMWJLC-ULBIZVPJSA-N 406.519 2.287 0 1 HEAF CC[C@@]1(O)CC[C@@]2(CO1)[C@H]1CCC3=C4[C@H](C[C@@H]3O)[C@H](C(=O)OC)C[C@@]42CN(C)C1 102024742 JQSUAFILVQFOIV-FNVNVTMPSA-N 405.535 2.094 0 1 HEAF Cn1cnc(S(=O)(=O)NCCOc2cccc([C@H](CN)Cc3ccccc3)c2)c1 114263784 VWYDDIGQGBFYCZ-IBGZPJMESA-N 414.531 2.062 0 1 HEAF O=C(c1ccc(F)nc1)N1CCN2C(=O)c3cc[n+]([O-])cc3[C@@]12c1ccc(Cl)cc1 115093312 NMQXEPABPCQYRK-NRFANRHFSA-N 424.819 2.320 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@@H]3C2)n1 116823577 UXUYZHOTBROARG-IAGOWNOFSA-N 403.490 2.097 0 1 HEAF CCCCc1ccc(Nc2nc(N)c3ccn([C@H]4C[C@H](CO)[C@@H](O)[C@@H]4O)c3n2)cc1 169366541 HKUYFUJIZVTTMR-ZWQIFLOQSA-N 411.506 2.375 0 1 HEAF CC(=O)N[C@@H](Cc1ccc(N(C)CC(=O)Cc2ccccc2)cc1)C(=O)CCC(=O)O 238785541 RZUUNUSEMHKMBD-QFIPXVFZSA-N 424.497 2.416 0 1 HEAF CCOC(=O)[C@]1(c2cnn(CC)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962624602 AIYSRTFWFVRTBI-PKTZIBPZSA-N 422.485 2.357 0 1 HEAF Cc1ccc([C@@]2(c3ccccc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)nc1 963206444 OWZVQSSHOHNNHO-JXQFQVJHSA-N 413.481 2.163 0 1 HEAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCNCC4)cccc2-3)cc1 22927701 PVXGUOAMKJRLQU-UHFFFAOYSA-N 417.469 2.140 0 1 HEAF CC(C)[C@@H](N)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 29565966 VQWAJWSTRTYSGL-CLACGNGHSA-N 405.461 2.012 0 1 HEAF C[C@@H](C(=O)OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1 40424167 SFWBFMNNYUARAT-BXUZGUMPSA-N 424.387 2.411 0 1 HEAF CCC(=O)Nc1ccc(NC(=O)CN2CCN(C)CC2)c(C(=O)c2ccccc2)c1 45353159 UOEQOMBTCNBZKF-UHFFFAOYSA-N 408.502 2.452 0 1 HEAF CC(C)(C)OC(=O)NCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1 73197274 XYMYZZXRLDMNPU-UHFFFAOYSA-N 402.459 2.468 0 1 HEAF O=C(NC[C@@H]1CC[C@@H]2[C@@H](CN2C(=O)NC2CCCC2)O1)c1ccc2c(c1)OCO2 95869309 NHFZQMSHGLBIKT-FRQCXROJSA-N 401.463 2.029 0 1 HEAF CCS(=O)(=O)NC1CCN(C(=O)CNc2cc(Cl)c(Cl)cc2O)CC1 95921265 RIUWVQAWHOOGFK-UHFFFAOYSA-N 410.323 2.041 0 1 HEAF in-vitro O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H]4C[C@@H]3CN4)c(F)cc2c1=O 100935236 IDPODUZXZKKNIY-WDEREUQCSA-N 416.359 2.052 0 1 HEAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)C[C@@H](C)N1 100998994 SOGUTDIVVLPNLK-DTORHVGOSA-N 403.435 2.431 0 1 HEAF Cn1cnc2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(NC3CC3)c2c1=O 115621662 IRCSBLBJGMJRFK-UHFFFAOYSA-N 421.501 2.281 0 1 HEAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1 261072750 AJURAEJVSNFUBV-ILRDRHFLSA-N 401.894 2.201 0 1 HEAF COc1cncc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)c1 1857615326 SFPFQFXURLFYPY-KRWDZBQOSA-N 411.384 2.289 0 1 HEAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 2356820472 FLKFXHNRVACKNM-OHDICMOHSA-N 412.471 2.104 0 1 HEAF C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@H]2[C@@H]1O 2356867670 WULCZKQGLVVAHJ-LHAMJQMISA-N 406.567 2.199 0 1 HEAF O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccc(F)cc1 13659658 VMVBXQFWOZHYOG-UHFFFAOYSA-N 406.479 2.266 0 3 HEAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1 4055111 SILRYHDRRTZYJM-MJGOQNOKSA-N 403.866 2.473 0 1 HEAF COc1cc(O)c2c(c1)O[C@H]1[C@H](OC(C)=O)Oc3cc(OC)c(OC)cc3[C@H]1C2=O 13480301 ZJUMLMKXRQIPRS-IOMROCGXSA-N 416.382 2.427 0 1 HEAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)[C@@H]1Cc2ccccc2O1 26985473 FWDLFXCIZVLKES-XVHBOXQSSA-N 402.487 2.466 0 1 HEAF CC(=O)N1CCC(n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)CC1 45392467 NOAACOSHLOXNIY-UHFFFAOYSA-N 423.521 2.076 0 1 HEAF CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN(C)C 82082632 OJOPMSDMMOLZQB-MRXNPFEDSA-N 409.508 2.279 0 1 HEAF CC(=O)N1CCN(c2nc(NCc3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)CC1 84633394 IUCLLGCMSSTZTK-UHFFFAOYSA-N 408.506 2.121 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@@H](C)NC[C@@H]1C 95688213 GXYSNJVSCGSMHJ-IQUTYRLHSA-N 416.478 2.021 0 1 HEAF CS(=O)(=O)N1C[C@H]2C(c3ccc(Br)cc3)[C@H](C1)N2CC(F)(F)F 100087811 YILSEUTWDHARNC-RYUDHWBXSA-N 413.259 2.423 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 169690682 UJZZXCPUMDIVQI-SDFFAQHVSA-N 408.498 2.161 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nccn2S(=O)(=O)N(C)C)N1 587840672 MITPPVPOLRNFSN-XPTSAGLGSA-N 417.304 2.063 0 1 HEAF O=C(NN1[C@H](C(=O)Nc2ccccc2)C[C@@H]1C(=O)Nc1ccccc1)c1ccncc1 653817108 AVENRBJCSWRXQF-BGYRXZFFSA-N 415.453 2.447 0 1 HEAF O=C(c1ccc(-c2nc(=O)o[nH]2)cc1)N1CCc2nc(-c3ccccc3)nc(O)c2C1 1857578691 DGZQBZFWBSDCRV-UHFFFAOYSA-N 415.409 2.391 0 1 HEAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cnn(C)c1 1857586205 YJBMCXBXEGKLQY-UHFFFAOYSA-N 417.473 2.245 0 1 HEAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@H](C)C[C@H]2OC(=O)C=C(C)C)OC1=O 2356424024 OAZWWLIYVVFMRD-ZQZWAHKHSA-N 420.458 2.462 0 1 HEAF COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(N)=O)=C(Cl)C3=N2)cc1OC 104032714 CBRRXXNCMNACJQ-KWQFWETISA-N 404.776 2.234 0 3 HEAF COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)N(C)C)cc23)c1 13981025 WKVXXUZTBQURHS-UHFFFAOYSA-N 400.460 2.336 0 1 HEAF COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12 40403125 GILALZOOXIWVHL-UHFFFAOYSA-N 400.483 2.219 0 1 HEAF COc1cc(/C=C\C(=O)OC[C@@H](O)COC(=O)/C=C/c2ccc(O)cc2)ccc1O 59587789 GRWHNBXHXKFRHQ-FRPHQXFWSA-N 414.410 2.280 0 1 HEAF biogenic,in-vitro C[C@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1 64559535 WYSVOACQSLKOGO-QMMMGPOBSA-N 402.760 2.418 0 1 HEAF O=C(Cc1ccccc1)OC[C@H]1OC(=O)N[C@H]1CN1CCN(c2ccccc2)CC1 72120314 PEYFDUDIYDGOOB-LEWJYISDSA-N 409.486 2.072 0 1 HEAF NC1CCN(C(=O)c2c(-c3ccc4[nH]ncc4c3)nnn2Cc2ccccc2)CC1 146748739 WQBNSUXFVJXQCA-UHFFFAOYSA-N 401.474 2.433 0 1 HEAF COc1cc(C2=C(c3cn(CCN)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC 149512372 CCTPDBLGXLIWLF-UHFFFAOYSA-N 421.453 2.193 0 1 HEAF OC1CN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1 211020828 UPNOOQUTVLYBIK-UHFFFAOYSA-N 415.379 2.422 0 1 HEAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@H]1CCC(=O)N(C)C1 222446847 NRLTZCOPEPALOW-ZDUSSCGKSA-N 404.474 2.252 0 1 HEAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2c(S)nc(S)nc2[nH]1 587206057 JWYWOKBTWXRWHB-VIFPVBQESA-N 405.461 2.373 0 1 HEAF CCOC(=O)CC[C@@]1(CCC(=O)O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963237250 XBRBMJFAJGRKGP-DYESRHJHSA-N 400.431 2.237 0 1 HEAF Cc1c(C(=O)N2CC[C@@H](C(F)(F)F)C2(C)C)cnn1-c1nc(=O)c2cccn2[nH]1 1857591911 GLWXQPQZCVQTEJ-CYBMUJFWSA-N 408.384 2.320 0 1 HEAF CO[C@@H]1c2c(cc3c(c2C)CC(=O)O3)[C@]2(C)[C@H](O)CCC(C)(C)[C@]2(O)[C@@H]1OC(C)=O 2356408526 ICWWZXFKPHCVNG-NPNODJHLSA-N 418.486 2.259 0 1 HEAF O=C(Cc1cccs1)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccco2)n1 2356820473 FLKFXHNRVACKNM-VVWQDTPRSA-N 412.471 2.104 0 1 HEAF CNC(=N)N1CC[C@@H]2CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@@]25C1 2356862312 UZDYHWRQOMXYCC-HLFDZGEISA-N 417.550 2.067 0 1 HEAF CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)NCc2ccccc2)CC1 36388210 QXYVHKZYPCUNKJ-UHFFFAOYSA-N 413.478 2.033 0 3 HEAF COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2[C@H](C[C@@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3 12672231 JVHNBFFHWQQPLL-PWEWJQQHSA-N 400.475 2.192 0 1 HEAF CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)(F)C1 14947803 FMAHFAAUZCJVRG-ROUUACIJSA-N 405.420 2.469 0 1 HEAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O 26969855 NIGRWIANUIDBDG-UHFFFAOYSA-N 409.421 2.290 0 1 HEAF C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 27413141 HZNHAZTUWSJJHM-RMLUDKJBSA-N 404.348 2.037 0 1 HEAF NC(=O)c1nn(CC2CCNCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2 53298129 UOSAIBFGDGMQLI-UHFFFAOYSA-N 403.490 2.281 0 1 HEAF C[C@@H]1O[C@@H](Oc2c(O)c(C(F)(F)F)c3c4c2CCC[C@@H]4CCC3)[C@@H](O)[C@H](O)[C@@H]1O 64549439 PCMJJKZRDNUIHU-GJBMMWLXSA-N 418.408 2.374 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO2 95892281 KAEFHXOWIKKRGO-YXJHDRRASA-N 419.478 2.162 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41CCCCO 169326457 JAHUCJRURRJKRD-ULOACPOOSA-N 403.475 2.062 0 1 HEAF CC(C)(F)C(=O)N1C[C@@H]2[C@H](CCN2C(=O)C[C@@H](N)Cc2cc(F)c(F)cc2F)C1 169703962 HQQONCVLYGCKBV-BTJLNZGRSA-N 415.431 2.171 0 1 HEAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)Cc4ccncc4)cc23)c1 204672997 YIBVYYNEYWFFKM-UHFFFAOYSA-N 407.455 2.454 0 1 HEAF Nc1nc(O)c2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c2n1 587006145 IREMDJKYZPMBME-UHFFFAOYSA-N 413.235 2.280 0 1 HEAF CS(=O)(=O)c1ccc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1 587207361 RMSYKYUNERCVOY-INIZCTEOSA-N 417.443 2.409 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(S(=O)(=O)N(C)C)cn2)N1 587840638 LZPODNCEDLGODT-BJOHPYRUSA-N 417.304 2.063 0 1 HEAF COC(=O)Cc1cc(OC)n(-c2ccc(C(=O)OC)cc2O[C@@H]2CCOC2)c1OC 587924567 CXEWVSADZYVIBG-OAHLLOKOSA-N 419.430 2.164 0 1 HEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2cccc(OCCN3CCOCC3)c2)N1 962894031 GZDPBQPDCOJLCE-PZJWPPBQSA-N 400.450 2.225 0 1 HEAF O=C(NCc1ncccn1)c1csc(CCNCCc2nc3ccccc3[nH]2)n1 1857543962 BOMGIFMNMNRNHS-UHFFFAOYSA-N 407.503 2.114 0 1 HEAF CN1C[C@@H](NCc2ccc(F)cc2)CCC[C@@H](C(=O)NC2CCOCC2)CC1=O 2356426055 NYRBMHCRJPTIDT-XLIONFOSSA-N 405.514 2.228 0 1 HEAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NC[C@H](O)CO)cc1 774433 SZGPDMIGSNJRBN-INIZCTEOSA-N 412.442 2.499 0 1 HEAF Cc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 6522939 XCQZHNHBKUHUEJ-LQSAPBONSA-N 406.331 2.341 0 1 HEAF in-vivo Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CCC1)C2 13913387 AYWIUHKKDARFIP-GOSISDBHSA-N 423.517 2.060 0 1 HEAF CCO[C@@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1O 14489694 RYEOZIABHQCJNZ-PLACYPQZSA-N 412.438 2.136 0 1 HEAF biogenic CCC(=O)C1CCN(Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1 16052359 DOEVVOHGRLMSRO-UHFFFAOYSA-N 420.521 2.387 0 1 HEAF in-vitro COc1ccc(/C=C/C(=O)O[C@H](C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 28394223 XGNLXIVLBLLTIG-NXQMKFTJSA-N 400.427 2.078 0 1 HEAF CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)cc1 34145541 DLKSWTXWWFATMA-UHFFFAOYSA-N 404.444 2.219 0 1 HEAF CN(c1ccc([C@](O)(c2nc[nH]n2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84689780 VNLUTNLAJAYTAE-INIZCTEOSA-N 412.393 2.428 0 1 HEAF O=C(N[C@@H]1CCCN(Cc2ncon2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 199801614 MCBOLGBHTRWCGK-MRXNPFEDSA-N 403.446 2.402 0 1 HEAF O=C(Cc1cncnc1)N1CCC([C@@H](O)C[C@H]2c3ccccc3-c3cncn32)CC1 207696858 DUECNPBMYIFWGD-UNMCSNQZSA-N 403.486 2.475 0 1 HEAF O=S1(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(F)c1 253966827 UUMZUMUITWEZGE-LMYCIYFBSA-N 415.486 2.409 0 1 HEAF Cc1nn(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c(C)c1Br 586978682 BBESSEGQNPJMOY-UHFFFAOYSA-N 412.313 2.437 0 1 HEAF O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccccn3)CC2)n1 653714278 PINXVCIAVYOTCJ-UHFFFAOYSA-N 411.491 2.208 0 1 HEAF CN(C)C[C@@H]1O[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O 2356719136 PBPNJONBMNICGS-PMVMPFDFSA-N 414.550 2.009 0 1 HEAF Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3nc4ccccc4[nH]3)n2)cc1C 61945204 GXIFHBRREXDFCW-UHFFFAOYSA-N 403.446 2.340 0 3 HEAF CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@@H](C)S3)C1 103712268 AVVPEPGASSPUEV-OLZOCXBDSA-N 424.544 2.034 0 3 HEAF O=C(/C=C/c1ccccc1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)O 6222581 ZQCDXMKDYYKOHD-YZKIUJHNSA-N 410.378 2.406 0 1 HEAF CN(C)S(=O)(=O)N1CC[C@@H](Oc2cc(F)cc(NC(=O)Nc3cccnc3)c2)C1 72112480 JWUMEUQKWJCDSW-MRXNPFEDSA-N 423.470 2.124 0 1 HEAF O=C1c2cc(N3C[C@@H]4CNC[C@@H]4C3)ccc2-c2ccc(N3C[C@H]4CNC[C@@H]4C3)cc21 82153301 NDNXZGNLCLMMAS-TVFCKZIOSA-N 400.526 2.209 0 1 HEAF O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccccc2)c3=O)[C@@H]1CO 95880548 RLFPUICSQFOVJV-JFJDKTSWSA-N 421.541 2.463 0 1 HEAF Cn1cnc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccccc3F)cc2)c1 100114308 OYZJYDOJYWPHNE-CEQLMSFQSA-N 412.490 2.355 0 1 HEAF C[C@H]1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(N)=O 103240903 TVZPBIBWLNLUKK-NSHDSACASA-N 420.922 2.252 0 1 HEAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(F)cc1 205019710 ZKZDKVXNWCZCEZ-SOOGHKCXSA-N 422.424 2.191 0 1 HEAF COc1ccccc1N1CCN(C[C@@H](O)COc2cc(=O)oc3ccccc23)CC1 299832444 GNASTNRDLFNCJQ-QGZVFWFLSA-N 410.470 2.364 0 1 HEAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(I)cnc2[nH]1 586961503 JPJHNVDQTDABLR-YFKPBYRVSA-N 414.232 2.494 0 1 HEAF N=c1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CC[C@@](O)(CN)C3)nc2[nH]1 1857606232 ZNCBLNKUOFDECU-GOSISDBHSA-N 405.289 2.311 0 1 HEAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3)O2)cc1 1857752082 NJIRXSZMTROSSJ-SFHVURJKSA-N 421.862 2.404 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCc2cccnc2)C[C@H]1O 2356288819 LJCNSMYJMFKABA-SEIRJHJZSA-N 408.477 2.368 0 1 HEAF CN1C[C@@H](NC(=O)c2nc3ccccc3s2)CCC[C@@H](C(=O)NC2CC2)CC1=O 2356301622 BZAWGSLUSHAIBJ-HIFRSBDPSA-N 414.531 2.322 0 1 HEAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CNC(=O)Nc3cccc(OC)c3)O2)no1 2356308280 HYDUAUYJOAGKBL-UHOSZYNNSA-N 405.451 2.102 0 1 HEAF CCO[C@@H]1O[C@@H]2O[C@]3(CC[C@]2(O)[C@@H]1O)[C@H](C)C[C@@H]1OC(=O)[C@]2(C)CCC[C@]3(C)[C@H]12 2356628409 ROLCCWPTXCTWNC-IUHYIGOSSA-N 410.507 2.124 0 1 HEAF COc1ccc(-c2cn3c(n2)CO[C@H](CNS(=O)(=O)c2cccs2)C3)cc1 2356639306 LRYAKHYNXOLIMA-OAHLLOKOSA-N 405.501 2.498 0 1 HEAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)CC(C)C)CN(C)C(=O)C2)cc1 2356715333 GTFONRNXLRRUQJ-MOPGFXCFSA-N 417.550 2.491 0 1 HEAF Cc1cc(C(=O)O[C@H]2C[C@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@@H](O)[C@@H](CO)[C@@]23O)c(O)cc1O 14680834 XAJFXYLALLZDAD-IBYCKKEJSA-N 420.502 2.108 0 1 HEAF endogenous,in-man CCOCCNC(=O)[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824899 SWRVIVLGYFWSGN-QRWLVFNGSA-N 409.486 2.276 0 1 HEAF O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1SC1CCCC1 36364872 HZHCTVABEJRMTI-VVLHAWIVSA-N 423.539 2.474 0 1 HEAF biogenic O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)N1CCC(F)(F)C1 84618573 LGTJPZMAUBFNMG-UHFFFAOYSA-N 408.405 2.464 0 1 HEAF CC1=C[C@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 100665415 NVXCKUGWJKKKMW-DHMZULSFSA-N 409.482 2.198 0 1 HEAF C[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccc(Cl)cc13)n1c2nc2ccccc2c1=O 101585922 KBKCTFFUZHNYNH-ONGXBYRLSA-N 406.829 2.230 0 1 HEAF Cn1cc2c3c(c[nH]c3c1=O)CN(C(=O)C1CC1)c1ccc(CS(C)(=O)=O)cc1-2 218373075 BKCWIPFSVBMFAA-UHFFFAOYSA-N 411.483 2.335 0 1 HEAF CC1=C[C@@H](C[C@@](C)(O)[C@H](O)COc2c3ccoc3cc3oc(=O)ccc23)OC1=O 238742377 IMLUWQFZCJUIHW-LKNMKHRSSA-N 400.383 2.292 0 1 HEAF O=S(=O)(c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1)N1CCOCC1 587088022 HXQQQSUXKSRHHZ-GFCCVEGCSA-N 412.462 2.334 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(S(=O)(=O)N3CCOCC3)c1)O2 587409296 LHFYCWKPXKNKHJ-NRFANRHFSA-N 416.499 2.479 0 1 HEAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cn2nnc(C(=O)OC)c2C(=O)OC)N1 962946646 IFMSSSNZLXPENR-LAJNKCICSA-N 411.462 2.172 0 1 HEAF O=S(=O)(N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@H]1O)c1ccc(OC(F)(F)F)cc1 2356286835 RRMZYJCTZFELOB-YLFCFFPRSA-N 417.405 2.141 0 1 HEAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2cccc(Cl)c2)n1 2356289270 SFQWZMLGGXAQEC-MTQWCTHYSA-N 405.926 2.009 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC[C@](C)(O)[C@@H]3[C@@]23OC(=O)C(COC(C)=O)=C13 2356425944 UCCJXVBWHJHRCN-WSDSQRDNSA-N 404.459 2.221 0 1 HEAF CC(=O)O[C@@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(CO)=C3C2)OC[C@@H](O)[C@@H]1O 2356651857 FXZHTXZOIHCPLE-ORXCEZQOSA-N 412.523 2.071 0 1 HEAF C[C@H](CCC=CC(=O)Nc1ccc(C(=O)O)cc1)O[C@@H]1OC(C)(C)[C@H](O)C[C@H]1O 2356849845 PMMZPLVVNHQZFK-AEVYOOLXSA-N 407.463 2.312 0 1 HEAF O=C(c1ccccn1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2ccc(CO)o2)c1=O 25426115 UFAXJZSAUICVDW-CVEARBPZSA-N 420.469 2.200 0 1 HEAF biogenic CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCCC(=O)OC)CN1C 103209150 NKBJBMMBRHTUJE-UHFFFAOYSA-N 411.890 2.161 0 1 HEAF NC(=O)Cn1cc(-c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2cccc(CO)c2-3)cn1 144908907 DGRBKEVNDGZAMN-LJQANCHMSA-N 403.360 2.306 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nccn2S(=O)(=O)N(C)C)N1 587838399 CKWNVBGIZCISDM-XPTSAGLGSA-N 417.304 2.063 0 1 HEAF Nc1ncc(-c2cc(N3CCOCC3)nc(N3CC4CC3C4)n2)cc1OC(F)F 653763861 IPDMZRFLCVZQRI-UHFFFAOYSA-N 404.421 2.157 0 1 HEAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@H]1O 2356510994 UJRAYYXGAWWAFX-LUJOYHKLSA-N 402.601 2.232 0 1 HEAF C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 6032469 AHYHTSYNOHNUSH-IQZDNPOKSA-N 402.491 2.295 0 1 HEAF Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)N(CCN(C)C)Cc1ccco1 7001409 LEPSAQFEFSPFIH-UHFFFAOYSA-N 413.478 2.165 0 1 HEAF COc1cccc(NC(=O)N2CCN3C(=O)[C@@H](CC4CCCCC4)NC(=O)[C@H]3C2)c1 25411980 MKUUEGJWQZFOFN-RTBURBONSA-N 414.506 2.209 0 1 HEAF biogenic Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 43206993 TYLVBPUBYJRUFS-UHFFFAOYSA-N 413.498 2.279 0 1 HEAF in-vivo COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@]2(C)CC[C@@H](O)[C@@]3(C)CO)cc1 43554130 GUBNZTZZJDEXTI-PAFPFUSMSA-N 405.535 2.248 0 1 HEAF biogenic CC(C)NC(=O)CC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NC(C)C 49049328 KPVSGOYPCJYFCS-SFHVURJKSA-N 419.547 2.316 0 1 HEAF O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccccc1 95571556 QESFACMEGKPORJ-DSKINZAPSA-N 407.474 2.069 0 1 HEAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95689806 GETIABPODKAIIC-SIFCLUCFSA-N 419.522 2.388 0 1 HEAF CC[C@@H](O)C[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)/C(=C6\OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 95912244 WXCVDEUJZBRYIT-CLGIFVPVSA-N 403.475 2.060 0 1 HEAF biogenic,in-vitro CCC[C@@H](O)[C@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169326745 BJDOEQCQNLBDBQ-NPPKZEMSSA-N 403.475 2.060 0 1 HEAF [C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc1F 261119176 JHTYVCIMKPTZPO-UHFFFAOYSA-N 419.464 2.282 0 1 HEAF Cn1c(=O)c2cc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)n(C)c2n(C)c1=O 587515369 LMGADQXIZFURPB-HSZRJFAPSA-N 407.470 2.335 0 1 HEAF C/C=C/Cn1cc(-c2ccc(C(=O)N3CCNCC3)c(Cl)c2)n2cncc2c1=O 1857598793 LCGOAJHTFTWQOH-NSCUHMNNSA-N 411.893 2.438 0 1 HEAF O=C1N=C(O)C2(C(=O)N1)[C@@H](c1ccc(F)cc1)NC(=O)N[C@@H]2c1ccc(F)cc1 4875905 WVWYPFYVXUOQKR-ZIAGYGMSSA-N 400.341 2.253 0 1 HEAF O=C(c1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1cccnc1 95667425 OBMWJLMGCNYXNE-FGZHOGPDSA-N 400.482 2.332 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)Nc2ccccc2)O[C@@H]1CO 95904656 SIFFKIXAGPELPO-GVDBMIGSSA-N 400.435 2.126 0 1 HEAF CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1cccc[n+]1C 103247342 JIBQOJUTQKOHQK-CZIZESTLSA-N 400.524 2.030 0 1 HEAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@]3(C)[C@@H](O)[C@](C)(O[C@@H]3C)[C@H]2O)c1C 169320330 UFQDHYJVPQGCMX-GNJMQLSFSA-N 404.459 2.139 0 1 HEAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1 587229714 BWMQVXPMCFEJBQ-QZTJIDSGSA-N 400.523 2.432 0 1 HEAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H]3CCCCC(=O)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356385348 YAXLMSDSGKIFEE-SAZFAZNMSA-N 413.518 2.422 0 1 HEAF CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC)cc3[C@@H]1O)CO2 2356777413 VHUMZSHGJGQIDD-CTOYSFNJSA-N 401.459 2.207 0 1 HEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CCCN(C(=N)NC)C1 2356822530 FWOLDENPBMIYHG-PINUVKFMSA-N 405.539 2.211 0 1 HEAF CCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1 13683308 BEQPZGFDJJLPFT-UHFFFAOYSA-N 423.425 2.286 0 1 HEAF COc1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1 27209258 RGANIPXSJARHRV-GOSISDBHSA-N 417.506 2.346 0 1 HEAF N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccccc1 27418059 HSDXRVDGNNEUNW-QAPCUYQASA-N 408.433 2.500 0 1 HEAF CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](C)N)c1ccccc1)C(=O)Nc1ccccc1 27430123 LISPGQPSYLENBK-LSTHTHJFSA-N 410.518 2.361 0 1 HEAF N=C(N)NCCC[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)c1nccs1 40763305 JUXVUBVRZXUYJG-KRWDZBQOSA-N 409.515 2.470 0 1 HEAF CN(C)CCOCCOC(=O)CN(C)C(=O)c1csc(Nc2ccccc2)n1 82085850 WTPJGQFCNBOUTL-UHFFFAOYSA-N 406.508 2.080 0 1 HEAF CCOC(=O)N1CCC(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)(OC)CC1 95591742 UVNKKPKCQPPWPY-SFHVURJKSA-N 401.507 2.288 0 1 HEAF COc1cccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)CC4CC4)[C@H](CO)O3)nn2)c1 95906596 IODMXJXWPYYVEB-QFUCXCTJSA-N 414.506 2.169 0 1 HEAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)O[C@H]2[C@H]3CC4C[C@@H]2C[C@](C(N)=O)(C4)C3)C1 101371184 VHQZXUBTPDOCIZ-PJPYHGCVSA-N 407.511 2.402 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3\OC(=O)C(COC(C)=O)=C31)O2 195524298 NPUVRWFJDAPMIA-FKJWYAHQSA-N 420.458 2.462 0 1 HEAF CN1[C@H]2CC[C@H]1[C@@H](CO)[C@@H](OC(=O)c1ccc(I)cc1)C2 253635571 RTUZIDPBKUPAOR-XGUBFFRZSA-N 401.244 2.292 0 1 HEAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(CCO)ccc3[nH]2)cc1 586947264 VJSISRBPTAFSDT-INIZCTEOSA-N 401.488 2.222 0 1 HEAF O=C(O)C1=C2CCCN2C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587592923 ZKGPIFSYCIYGKD-PGRDOPGGSA-N 407.378 2.457 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N[C@H](CO)c2ccccc2)nc1 1772593699 YXZLEYCNKSRWHB-QGZVFWFLSA-N 401.492 2.378 0 1 HEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CC=CN(C(=N)NC)C1 2356776371 GQAWVUBRZJLPRB-PINUVKFMSA-N 403.523 2.335 0 1 HEAF CN1[C@H]2CCN(Cc3ccc(O)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)Nc1ccccc1 2356814039 BWZADSCJESYYBL-UNWVZKJWSA-N 422.529 2.184 0 1 HEAF O=C(NC1CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 2464816 RBMLAUFQZUMJGH-UHFFFAOYSA-N 403.504 2.375 0 1 HEAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)[C@H]1Cc2ccccc2O1 26989711 FWDLFXCIZVLKES-YEWRZQTFSA-N 402.487 2.466 0 1 HEAF CN(C)C[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC42CC2)C1 29568712 RKVAAUHQWQYZTR-GFCCVEGCSA-N 401.438 2.108 0 1 HEAF CCC(=O)N1[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3ccccc3[C@@H]2[C@@H]1CO 95893705 PYQVBIPZUQPAPQ-HBFSDRIKSA-N 404.463 2.100 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)n1 226076014 KNLYATVYPPDCEE-CENXUZMRSA-N 421.379 2.379 0 1 HEAF C=CC(=O)Nc1cccc(Oc2nc(N=c3cc[nH][nH]3)cc(N3CCN(C)CC3)n2)c1 473109912 UKXJZXRDIMDNFP-UHFFFAOYSA-N 420.477 2.034 0 1 HEAF Nc1nc(O)c2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2n1 587156403 NEYWWBXNPBIAKQ-UHFFFAOYSA-N 400.395 2.248 0 1 HEAF Cc1cnc(Cl)c2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc12 587186257 TWYWSQPNOYXDSJ-UHFFFAOYSA-N 417.594 2.467 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2cccnc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962762506 JGAWNJUOMKORRQ-KXBFYZLASA-N 406.360 2.369 0 1 HEAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@H]1O 2356530605 GYYWZYOPWBISIL-DGYQMMAXSA-N 414.550 2.313 0 1 HEAF CCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1 4972128 BOKBXFKYXWFEAB-UHFFFAOYSA-N 401.532 2.251 0 3 HEAF COc1ccc(-n2c(=O)n3n(c2=O)[C@H]2C(=CC3)C(C)(C)Oc3cc(O)ccc32)cc1 72110199 FKVYFWAIRQOUHB-LJQANCHMSA-N 407.426 2.215 0 1 HEAF COc1ccc(-n2c(-c3ccc(NC(C)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 72173331 SGEHCQHVYKTUNF-UHFFFAOYSA-N 419.441 2.057 0 1 HEAF N=C(N)NCC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 95586321 HNGQILLOEJWKFL-YVEFUNNKSA-N 417.872 2.321 0 1 HEAF CC(C)[C@@H](O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142974337 HXNYJZAEGHSVKR-RXVVDRJESA-N 414.502 2.210 0 1 HEAF CCOC(=O)CNC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2 143843113 GTSTWVBFSMJCJH-QGZVFWFLSA-N 413.474 2.192 0 1 HEAF Cc1cc(C(=O)N2CC(OCC(N)=O)C2)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 144814974 TVDWABISCNURQU-FQEVSTJZSA-N 420.387 2.100 0 1 HEAF CO[C@@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](OC)[C@H](C)COC(=O)CCC[C@H]1C 253947825 WWJKBPPDFFOWAN-UYTYNIKBSA-N 413.511 2.010 0 1 HEAF C[C@@H]1COC(=O)CCCC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 254096493 TYXVIMBORKTALF-QUCCMNQESA-N 416.518 2.192 0 1 HEAF COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962891192 CPLYMJSZSIWTQO-CKJXQJPGSA-N 422.453 2.192 0 1 HEAF C[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2nnc(-n3nccc3CO)s2)CC1 1857610719 GTARGNODZQVELD-XJKSGUPXSA-N 404.540 2.127 0 1 HEAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC(=O)N(C)C 1857762945 VDFCASILSAPJRS-UHFFFAOYSA-N 419.551 2.434 0 1 HEAF CCCCC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1 203474453 GBXKPEKBVAATLC-UHFFFAOYSA-N 407.536 2.055 0 3 HEAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@@]2(O)C(=O)CO)C1 2563147 BKVRCCPOLGHPGO-WWSFPAQTSA-N 406.519 2.432 0 1 HEAF biogenic N=C(N)N1CCc2ccc(OCCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1 12355166 LQQKLKIFKGJEDD-UHFFFAOYSA-N 423.517 2.473 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 13151528 UJZZXCPUMDIVQI-XPZISPLRSA-N 408.498 2.161 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@]23F)OCO4)cc(OC)c1O 29219052 UWVNURSSFXQFDE-CNZTYRRKSA-N 418.373 2.198 0 1 HEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)N[C@H]3CCCCNC3=O)co2)cc1 82072741 MQRWVQAMRCUMRB-FUHWJXTLSA-N 410.474 2.040 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)NC2CCCCCC2)[C@H]2CCCCN2)sc1CCO 84756741 AZNAKMJGBIBKII-AEFFLSMTSA-N 422.595 2.125 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)C2CCNCC2)sc1CO 84757059 VBLHIVUNKRMJKR-INIZCTEOSA-N 422.938 2.393 0 1 HEAF C[C@@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)cc2)C1 95576876 XYRJHICAYZEKEV-ZDUSSCGKSA-N 413.453 2.434 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95869414 RCFRLLHUURJRTE-MQSCRBSSSA-N 405.498 2.436 0 1 HEAF O=C1c2cc(OCCn3ccnn3)ccc2-c2ccc(OCCn3ccnn3)cc21 96927415 VNWUTEPUPCBZRD-UHFFFAOYSA-N 402.414 2.239 0 1 HEAF COc1cc2nc(Br)c(NCCN3CCN(C)CC3)nc2cc1OC 115765159 KVUSJWQKXOWIHC-UHFFFAOYSA-N 410.316 2.069 0 1 HEAF CCNc1nc(C)c2cc(-c3cnc(OC)nc3)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 116022868 QPIXMJZVIJYFKU-GASCZTMLSA-N 410.478 2.473 0 1 HEAF COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(Cc5cccnc5)C(=O)[C@@H]24)O3)c(OC)c1 195408500 VCXOPFCEWQASJY-GXJJEBCYSA-N 421.453 2.020 0 1 HEAF Cn1cncc1C(=O)Nc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 219728702 JPOGNNUFNZPYTC-HXUWFJFHSA-N 406.486 2.470 0 1 HEAF CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@H](OC(=O)C=C(C)C)[C@H]21 238761185 XXJSSOMQAJNWAL-ANZYEXCPSA-N 406.475 2.465 0 1 HEAF CC1=C[C@H]2/C=C(\C)CC[C@H](O)C(=O)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H]1C 238785994 KBJKWXDTUOJWAI-BPRDKUQBSA-N 417.546 2.336 0 1 HEAF Cc1nc2[nH]c([C@@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2cc1Br 586960444 WWBUDDUWWNVEIS-HNNXBMFYSA-N 411.281 2.498 0 1 HEAF COc1cc2c(cc1OC)[C@@](CO)(c1ccc(S(C)(=O)=O)cc1)N(C)[C@@H](C)C2 962622162 JJBFMJPRDLTYLF-LHSJRXKWSA-N 405.516 2.220 0 1 HEAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@H]4C[C@H]3CO4)c2cn1)c1ccccc1 1772607920 RXONTWJKXFNSJA-HDMKZQKVSA-N 408.462 2.445 0 1 HEAF CC1=C[C@H](CNC(=O)NCCO)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356320908 XIVDUAXICIWADA-XUVXKRRUSA-N 402.539 2.234 0 1 HEAF O=C1[C@H]2C[C@H](O)CN2C2(CN(C3CCCCC3)C2)C(=O)N1Cc1ccccc1Cl 2356582375 GQZLPEQCZHIBBJ-PKOBYXMFSA-N 417.937 2.031 0 1 HEAF CCCNC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)C1CC1 36389078 BBGYOXQNWVBIRA-AWEZNQCLSA-N 400.260 2.255 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)Cc1ccccc1 61907791 VWAIYPYOVXPJJQ-IBGZPJMESA-N 408.426 2.003 0 3 HEAF O=C1N[C@H](Cc2ccccc2)C2(CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28761402 HHFUTEBXXPDIDD-BVYCBKJFSA-N 424.497 2.373 0 1 HEAF COCCNC(=O)c1cnc(NCC2CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144663 QXDKOWFOZYMJGG-UHFFFAOYSA-N 416.478 2.368 0 1 HEAF O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CC1 95798463 OBAXUYWVJXIAIN-WIYYLYMNSA-N 420.465 2.007 0 1 HEAF O=C(Cc1ccncc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95871404 CKNHNVYPMBZMRZ-OTNCWRBYSA-N 417.509 2.389 0 1 HEAF Cc1cc2c(-c3nc4c(N5CCOCC5)nc(N5CCOCC5)nc4[nH]3)cccc2[nH]1 143917990 RUNAXPMSDKPKIK-UHFFFAOYSA-N 419.489 2.483 0 1 HEAF C[C@@H]1COC(=O)CCC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 169293719 TYXVIMBORKTALF-XTDODCRFSA-N 416.518 2.192 0 1 HEAF NS(=O)(=O)Cc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1 210806986 UWVLJDRMKTYYTK-UHFFFAOYSA-N 400.441 2.366 0 1 HEAF CN(C)S(=O)(=O)c1ccc(-c2nc3ncc(I)cc3[nH]2)o1 586930865 JDUBQKRWWZARMB-UHFFFAOYSA-N 418.216 2.073 0 1 HEAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(N)CC5)c(=NC5(C)CC5)[nH]c34)[nH]c21 1857575715 MDSSZYNUYNBVFZ-GFCCVEGCSA-N 418.501 2.074 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356497030 WXCVDEUJZBRYIT-IOTUUABUSA-N 403.475 2.060 0 1 HEAF CN1CN(C)C([S@](C)=O)=C1Cc1nc(C(=O)O)cc2c1[nH]c1ccc(O)cc12 2356831213 JNDNYPFLVFNILR-NDEPHWFRSA-N 400.460 2.045 0 1 HEAF CC(=O)Nc1ccc(-c2noc(-c3csc([C@@H]4C[C@H](O)[C@@H](CO)O4)n3)n2)cc1 61906706 WNKXJTYOVYNPQS-SOUVJXGZSA-N 402.432 2.002 0 3 HEAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 758572 VAEHHXMMDQCZCL-INIZCTEOSA-N 402.495 2.042 0 1 HEAF CN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1 95878977 ZVXPIVZGMOUCJH-VXSCBNMQSA-N 411.546 2.412 0 1 HEAF CO[C@H](C)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142889605 ZKGGBGUHHLWFKC-QAPCUYQASA-N 400.475 2.228 0 1 HEAF COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1 169310353 KVODLSWOSSPAEZ-NRFANRHFSA-N 422.529 2.107 0 1 HEAF C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H]2CCCC[C@H]2[C@H]1C(=O)O 253852982 OLMPXRUAQBIBRA-NLNMYJFZSA-N 402.491 2.152 0 1 HEAF O=C1CC=C(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)NN1Cc1ccc(F)cc1 587162508 CFXWRTDUONBANT-UHFFFAOYSA-N 402.407 2.227 0 1 HEAF C[C@H]1OC(=O)C=C[C@@H](O)[C@@H](OC(=O)OCCC(=O)O)CCCCCCCC[C@@H]1O 1857769944 FTFSLPGODYJSRU-TWMKSMIVSA-N 416.467 2.327 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NCC2CCOCC2)C[C@H]1O 2356483162 YRACQBCXOWKWCI-BLKABHOGSA-N 415.509 2.199 0 1 HEAF CN1[C@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccccc1 2356870809 XUVDTQIFEHWRIE-CQOQZXRMSA-N 420.557 2.156 0 1 HEAF CCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833745 VAHBSYHWRRVRNN-MSOLQXFVSA-N 419.522 2.318 0 1 HEAF C[C@H](C(=O)OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1cccc(C(=O)c2ccccc2)c1 40425413 CTGRQQITDNERQV-SUMWQHHRSA-N 418.358 2.350 0 1 HEAF CCOC(=O)CNC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 40891663 QXPIJNQABSTIBS-LJQANCHMSA-N 423.469 2.339 0 1 HEAF COc1cc(N(C)C)ccc1-c1nc2c(c(=O)n(C)c(=O)n2C)n1-c1cccc(F)c1 72172126 NLEQHYSIKHICIA-UHFFFAOYSA-N 423.448 2.304 0 1 HEAF CCS(=O)(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1ccc(F)cc1 95796257 ZAJITYGKPNYIKO-WOJBJXKFSA-N 404.507 2.190 0 1 HEAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccncc1 95893923 BINNUIVSAGEQAF-XYJFISCASA-N 405.376 2.350 0 1 HEAF C[C@]1(O)CC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4C(N)=O)cc23)CC1 146128125 ZXZAXKASIXJZHR-XLOAEROZSA-N 407.474 2.305 0 1 HEAF O=C(NCCCN1CCOCC1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 167298842 HMBUWSKMCBOQRT-UHFFFAOYSA-N 409.490 2.081 0 1 HEAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1 586937193 PSXHMWSYDRMACQ-OAHLLOKOSA-N 404.517 2.435 0 1 HEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(C)cnc3[nH]2)cc1 586940375 OEZHAHFQLKVYJU-KRWDZBQOSA-N 413.503 2.217 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454247 SAEDBBOMPBHGQC-JLCFBVMHSA-N 410.378 2.199 0 1 HEAF COC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1 1857556250 VUCDCRBMCWPOAL-INIZCTEOSA-N 413.547 2.364 0 1 HEAF CC1(C)Oc2cc3oc([C@@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@@H]1O 2356311775 PGUDJUZHDACRHE-HKUYNNGSSA-N 400.383 2.066 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccsc1 61907777 BRNDHVNAKDMDMS-QGZVFWFLSA-N 412.920 2.440 0 3 HEAF COC(=O)[C@H]1CN(CC(C)C)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 263590568 XILMADLHKWFVGH-MRXNPFEDSA-N 422.469 2.350 0 3 HEAF CO[C@@H]1[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)O[C@H](C)[C@H](O)[C@@H]1O 13328784 CVKPCUMQRIIKCD-IFXCZDFPSA-N 414.410 2.026 0 1 HEAF biogenic CS(=O)(=O)Nc1cccc2c1OC1(CCN(CCc3ccccn3)CC1)CC2=O 27310473 SMRTYYDVQGSZLA-UHFFFAOYSA-N 415.515 2.496 0 1 HEAF O=C(O)c1cn(-c2ccc(O)cc2)c2nc(N3C[C@H]4NCCC[C@@H]4C3)c(F)cc2c1=O 28457479 ZJZAEHUVMPXWTN-KZULUSFZSA-N 424.432 2.117 0 1 HEAF CCCS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 34801562 VRJJALQQBINJCH-IBGZPJMESA-N 408.520 2.116 0 1 HEAF O=C(Nc1cnccn1)[C@H](CC1CCCC1)n1ccc(S(=O)(=O)C2CC2)cc1=O 71281121 RHOIHUXZSCISTE-KRWDZBQOSA-N 416.503 2.335 0 1 HEAF Nc1ncc(-c2ccc3cn[nH]c3c2)nc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 101503617 YBXBVWCDUVCWNB-CXFIZXMFSA-N 404.474 2.272 0 1 HEAF Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](Cc4nn[nH]n4)CC3)cc1)CCO2 101693120 IBRWLUSJPIEFEC-OKILXGFUSA-N 420.477 2.128 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 586938757 RBAKWXYAGPZPFB-PELKAZGASA-N 414.846 2.159 0 1 HEAF COc1cc2c3c(c1)O[C@@](C)(c1c(C)nn(CCS(C)(=O)=O)c1C)[C@@H](C2)C3=O 587447560 CCPJZTJNNKMZLN-MGPUTAFESA-N 404.488 2.216 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NCc2cccc(F)c2)C[C@H]1O 2356288740 JULXYSUPIXXGLL-MYGLTJDJSA-N 408.477 2.368 0 1 HEAF COc1cccc(C(=O)N2C[C@H]3COCCN3C3(CN(CCC(C)(C)C)C3)C2)c1 2356289730 YMCGTERMXPGRRN-IBGZPJMESA-N 401.551 2.342 0 1 HEAF C[C@H]1COC(=O)CCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 33633900 TYXVIMBORKTALF-AVYKXOITSA-N 416.518 2.192 0 3 HEAF CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4546598 PIYKBADKSQEHHA-QZTJIDSGSA-N 415.490 2.158 0 1 HEAF O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 13743932 ZWWUPVSGWDQSED-UHFFFAOYSA-N 413.518 2.289 0 1 HEAF COc1ccc([C@H]2c3cc4c(cc3O[C@]3(OC)COC(=O)[C@@H]23)OCO4)c(OC)c1 17249932 DCTYZTVYCGVAFU-QKNQBKEWSA-N 400.383 2.473 0 1 HEAF CN1C(=O)N(C[C@H](COc2ccc(-c3cccnc3)cc2)N(O)C=O)C(=O)C1(C)C 29338060 ADMHVXMYTVXKSZ-QGZVFWFLSA-N 412.446 2.016 0 1 HEAF CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC(=O)O)CC3)oc(=O)c12 43079224 HMYNOKASGANDBO-UHFFFAOYSA-N 424.457 2.028 0 1 HEAF CC(=O)OCCOCn1nc(C(N)=O)nc1Sc1ccccc1C(F)(F)F 49045483 BFKCJJPIXPDYOY-UHFFFAOYSA-N 404.370 2.084 0 1 HEAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC)ccc2Cl)cc1 49793087 XOOXXVXSVGKKRY-CRSSMBPESA-N 408.878 2.108 0 1 HEAF CO[C@H]1CCN[C@@H]1CNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1 66076778 JXUBMUQJWOBLQL-QUCCMNQESA-N 420.517 2.325 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)N2CCNCC2)C(C)C)cs1 82070229 OQNSDXCKVSXSBM-SFHVURJKSA-N 416.547 2.395 0 1 HEAF Cn1ncc(C(=O)N2CCC2)c1C(=O)NC(C)(C)Cc1nc(-c2ccccc2)no1 144076386 NTQFSJQOPCSMFB-UHFFFAOYSA-N 408.462 2.067 0 1 HEAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@@H]1C(=O)O 169296116 HDACQVRGBOVJII-MVBLQPKNSA-N 416.518 2.383 0 1 HEAF O=C1N=Nc2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)nc3cccc1c23 169710175 SWOZYOBHIMZOJL-UHFFFAOYSA-N 422.470 2.374 0 1 HEAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCNCC3)cc2F)cn1 224771334 VYSPQPFIVHMWBV-UHFFFAOYSA-N 413.478 2.126 0 1 HEAF COc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226080386 ILNWOKQUHNCRBO-UCMVZMLTSA-N 405.817 2.289 0 1 HEAF O=[n+]1[nH]c2c(I)cnn2c2cc(NCc3ccncc3)ccc21 377845679 XVMWAHUYPACKGY-UHFFFAOYSA-N 419.206 2.342 0 1 HEAF CN(C)CCOc1ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1 586942299 JERUVDDVVASRQK-UHFFFAOYSA-N 423.926 2.073 0 1 HEAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 2356306768 JJRFCOYHOMWJIU-PABCKOPISA-N 414.594 2.304 0 1 HEAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1 772053 PFOXXWIZJYMBAC-HKUYNNGSSA-N 403.866 2.473 0 1 HEAF COP(=O)(CC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)COCc1ccccc1)OC 1626010 ZCJBSRLDSKBYPZ-XIRDDKMYSA-N 402.380 2.139 0 1 HEAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc(NC=O)c1=O)C(=O)C(F)(F)F 13738727 GSCUBJMYASAITB-KRWDZBQOSA-N 423.391 2.356 0 1 HEAF C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 26469748 LZLPFPCKKKILRV-JTQLQIEISA-N 418.375 2.299 0 1 HEAF Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1 43200680 HHTFIAAQLAURTD-NSHDSACASA-N 417.424 2.330 0 1 HEAF COc1cc(OCCCCCCON2C(=N)N=C(N)NC2(C)C)cc(OC)c1OC 45336519 SATZESUTKDCXMA-UHFFFAOYSA-N 423.514 2.474 0 1 HEAF Cn1cc(S(=O)(=O)N2CCc3ccc([C@H](CN)Cc4ccccc4)cc3C2)cn1 114246704 NGLQAOCFRSREOQ-FQEVSTJZSA-N 410.543 2.452 0 1 HEAF CC(=O)SCCOCCOC(=O)[C@@H]1C(C)=NC(=S)N[C@@H]1c1cccc(O)c1 169720069 MUQIAKQXRLYQGG-HZPDHXFCSA-N 410.517 2.238 0 1 HEAF O=C(N[C@H](Cc1nc2cc(C(=O)O)c(F)cc2[nH]1)C(=O)O)OCc1ccccc1 587202549 JKTQQQNPOHXDBU-OAHLLOKOSA-N 401.350 2.322 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(=O)NCC13CN(C(=O)OC(C)(C)C)C3)O2 587400968 RSQWBXNHXPGULJ-OAQYLSRUSA-N 401.463 2.038 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccn(C)n2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587763710 LOAJUJIJRXXZOS-XTZNXHDOSA-N 424.270 2.232 0 1 HEAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2F)[C@@H](O)[C@@H]1F 1857762835 MIDHQWTYWXIJHY-DDFXLWFNSA-N 411.796 2.014 0 1 HEAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)n1 2356851644 QICCZLHYBJLLDM-RCCFBDPRSA-N 411.506 2.265 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)Cc2ccc3ccccc3c2)C1 61926162 JFEFVDNWUBIXER-OAQYLSRUSA-N 402.516 2.477 0 3 HEAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2cnccn2)C1 4546080 NOVMFGVHYIZGIB-VQIMIIECSA-N 400.454 2.332 0 1 HEAF COc1ccc([C@@H]2c3cc4c(cc3O[C@@]3(OC)COC(=O)[C@H]23)OCO4)c(OC)c1 5941923 DCTYZTVYCGVAFU-DYXWJJEUSA-N 400.383 2.473 0 1 HEAF C=CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28020755 JOURVPHVGZEFDW-UHFFFAOYSA-N 404.536 2.105 0 1 HEAF COC(=O)CC1(CC(=O)N[C@@H]2CO[C@@H]3[C@@H](OCc4ccccc4)CO[C@@H]32)CCCC1 36361042 ALAXWDXCUJDSHN-GMQQQROESA-N 417.502 2.368 0 1 HEAF biogenic CCOC(=O)C1CCN(c2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)CC1 82129577 USHGHYPOKQCNNI-ZDUSSCGKSA-N 418.494 2.219 0 1 HEAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)CCN3)cc1 82204736 OMHXUHAHGWJYLV-UHFFFAOYSA-N 424.432 2.022 0 1 HEAF CCCCOc1cc2c([nH]c(=O)c(=O)n2Cc2ccc(CN3CCCC3)cc2)c(N)n1 96932449 FTZPGUVCYNPGBL-UHFFFAOYSA-N 423.517 2.490 0 1 HEAF CC[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)CCN1C 114180958 XLIBYDWGBNOQFO-CQSZACIVSA-N 411.510 2.254 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nnc[nH]4)C[C@H]3C2)nc(C)c1C 116824200 NVFFGUFTKYIIAU-CALCHBBNSA-N 403.490 2.395 0 1 HEAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2NC[C@H]2CCOC2)c2cc[nH]c2c1=O 146405540 PYMSOFJUXGJNNG-CYBMUJFWSA-N 401.488 2.386 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccsc1 253688599 AONRMRDRZVPDPA-KORAHWDHSA-N 408.520 2.465 0 1 HEAF CC(C)OC(=O)N1CC[C@@H](Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)C1 299820830 DVWVHROLZABXOW-QGZVFWFLSA-N 420.487 2.239 0 1 HEAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CC[C@H](O)C3)[C@H]21 299831629 RDLSULOPTIRHKK-MKNHVETJSA-N 412.361 2.324 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962696689 GPCUNUQNVQRMPO-ZSEKCTLFSA-N 415.486 2.319 0 1 HEAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn(CC(F)(F)F)c3ncc(F)cc13)C2 1772612378 OXADSHFSVNBCCY-CHWSQXEVSA-N 400.376 2.329 0 1 HEAF N=C1NC(=N)N(OCCCOc2cccc(Br)c2)C2(CCOCC2)N1 1772622401 XJYFWNQNMOTPQX-UHFFFAOYSA-N 412.288 2.021 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2ccc3c(c2)OCO3)CC[C@]1(C)O 2356437208 KZGVOZQUXDLPRO-ZRBLBEILSA-N 412.486 2.245 0 1 HEAF CN1CCN(c2nc3c(-c4ccc(F)cc4)cc(C(=O)O)c(=O)n3cc2F)CC1 6480787 WJPGDZAPXIQBQZ-UHFFFAOYSA-N 400.385 2.090 0 1 HEAF O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3ccc(F)cc3)C2=O)c2cc(Cl)ccc21 14976629 YTCBTHYXIOAOBE-HXUWFJFHSA-N 416.792 2.107 0 1 HEAF C[C@H](C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3 113357543 BPEXEDGEGUHCBA-XIWYMSTASA-N 412.530 2.260 0 1 HEAF Cn1cc(S(=O)(=O)N2CCc3ccc([C@@H](CN)Cc4ccccc4)cc3C2)cn1 114246702 NGLQAOCFRSREOQ-HXUWFJFHSA-N 410.543 2.452 0 1 HEAF COCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12 116241679 ZZSRVFKINDKAQT-UHFFFAOYSA-N 410.409 2.377 0 1 HEAF O=C(CCc1ccccc1F)N(Cc1ccc[nH]1)Cc1nc2c(c(=O)[nH]1)COCC2 142844614 DQEVFFVVWMDTSW-UHFFFAOYSA-N 410.449 2.471 0 1 HEAF CC[C@H](O)C[C@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169326647 WXCVDEUJZBRYIT-BAKNMELASA-N 403.475 2.060 0 1 HEAF COc1ccccc1N1CCN(C(=O)CN2C(=O)C[C@](C)(c3ccccc3)C2=O)CC1 473082972 ALECTYATFKFFHR-XMMPIXPASA-N 421.497 2.061 0 1 HEAF Cc1ccc(NC(=O)CSCCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1 586969974 DAKLKNHVQWUQNG-UHFFFAOYSA-N 404.517 2.433 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581850 JHMNQSPNOXCSAE-ICSGCJEQSA-N 411.410 2.134 0 1 HEAF CC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cccnc32)cc1 1772641163 ZRKSWFHGAVGEQS-UHFFFAOYSA-N 408.443 2.271 0 1 HEAF O=C(O)CCCN1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2Cl)NS1(=O)=O 1911582214 OHDVJWAPYCBHKT-ZDUSSCGKSA-N 409.247 2.018 0 1 HEAF O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@@H]1CC(=O)N(C2CCCC2)C1 4669410 GGFUASZTODAVCH-GOSISDBHSA-N 416.541 2.245 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2ccccc2C(F)(F)F)C1 61927820 ARLDDCFQDKFRKO-MRXNPFEDSA-N 404.410 2.166 0 3 HEAF COc1ccc(C(=O)[C@@]2(O)CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 14435971 OSOWDFHBVNSCBE-RBQRDFNRSA-N 418.442 2.015 0 1 HEAF c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1 22877066 YRMKTQNDPSHONR-UHFFFAOYSA-N 409.622 2.341 0 1 HEAF CCn1cc(C(N)=O)c(Nc2ccc(I)cc2F)cc1=O 28821860 MTQIPTSHULBJPD-UHFFFAOYSA-N 401.179 2.454 0 1 HEAF O=C(Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 56053266 MVUOZWVYTYXUCV-UHFFFAOYSA-N 413.474 2.450 0 1 HEAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(F)c2)n1 72124423 DONQOOXVVSQFSF-UHFFFAOYSA-N 420.452 2.356 0 1 HEAF COc1ccc2nc(-c3ccc(OC[C@H](O)CN[C@@H](C)CF)cc3)n(C)c(=O)c2c1 72141219 YZOOQGDAWJWLBX-GOEBONIOSA-N 415.465 2.296 0 1 HEAF CN(C)CCOCCOC(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084946 XJZQZXOQWANOIF-UHFFFAOYSA-N 411.911 2.315 0 1 HEAF O=C(c1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCC1 95864459 ONGNGRHKMQKKSH-RTWAWAEBSA-N 405.498 2.453 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCCCC3)N(CC3CC3)[C@@H]21 95879321 HRLZNFQOKHWZSB-UOJGFIHCSA-N 411.546 2.268 0 1 HEAF COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1 95901533 KXSIODNMTPRENB-VKSDOSABSA-N 404.463 2.308 0 1 HEAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ncccn3)CC1)[C@@H]1CCC[C@@H]2CC1 100679382 GZFWSKASWOQXNN-ZRNYENFQSA-N 411.550 2.190 0 1 HEAF CN(C)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O 115624983 KLIWJZGJYAMSHH-UHFFFAOYSA-N 413.503 2.039 0 1 HEAF NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccco1 136605621 GQEVKDGOUMDMQR-BXUZGUMPSA-N 412.421 2.340 0 1 HEAF COc1ccc(NC(=O)CN2CCN(c3nn4cnnc4c4ccccc34)CC2)cc1 299823425 GAOWNPPXBZHLIS-UHFFFAOYSA-N 417.473 2.047 0 1 HEAF CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@]4(C)[C@@H](O)[C@H]32)CC1 504338761 PGYFRFCVPWSCKX-MNTKZVGBSA-N 406.523 2.046 0 1 HEAF biogenic NS(=O)(=O)Cc1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cc1 586929448 CXQDVBCGJJTJRG-UHFFFAOYSA-N 419.406 2.312 0 1 HEAF O=C(c1c(O)cc(O)cc1Nc1ccnn1Cc1cccnc1)N1Cc2c[nH]nc2C1 1857577326 UJWCCIZUZFWUOE-UHFFFAOYSA-N 417.429 2.360 0 1 HEAF Cn1c(=N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C[C@H](O)c2ccccc2)[nH]c2cc[nH]c2c1=O 1857598307 QNDMHXNFQXCORG-DMUMMCEESA-N 407.518 2.215 0 1 HEAF CCCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)OC)cc2)no1 1857631089 LGFVDXZJDHDHCU-KRWDZBQOSA-N 421.475 2.206 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccccc1 61929252 GJHNCRMLKAENHK-IBGZPJMESA-N 406.891 2.379 0 3 HEAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4612080 WBIVMJJVFZMDKF-NEWSRXKRSA-N 400.475 2.009 0 1 HEAF COc1ccccc1N1CCN(CCCCn2nc(-n3ccnc3)ccc2=O)CC1 13475440 BBYFUQNIDXWHPJ-UHFFFAOYSA-N 408.506 2.040 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c2ccsc2)[C@@]2(C)CC[C@@H]1C2 29409513 AONRMRDRZVPDPA-IRYNIMHJSA-N 408.520 2.465 0 1 HEAF CC(C)(C)C(=O)N1C[C@@H]2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1 72318545 FAWFCXIXFONRRV-WPKBUWHJSA-N 411.468 2.469 0 1 HEAF CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1cccc[n+]1C 103247336 PCPAGAWIRFYJGA-CZIZESTLSA-N 400.524 2.030 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ncccc4-c4nc(C)no4)C[C@@H]3C2)n1 116822479 ZEXGLNGEVWWLAO-HZPDHXFCSA-N 405.462 2.055 0 1 HEAF COc1cc(Cl)ccc1CCS(=O)(=O)Nc1ccc(C)cc1S(N)(=O)=O 148386592 OVELXBOBYSFKET-UHFFFAOYSA-N 418.924 2.289 0 1 HEAF CS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(Cl)cn1)N1Cc2ccccc2C1=O 6874831 NOLOMNPPASCLMY-HNNXBMFYSA-N 407.879 2.133 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2[C@H](C[C@H](O)[C@@H](OC)[C@H]2C(=O)O)CN1CC3 12672222 JVHNBFFHWQQPLL-UMGAGUAZSA-N 400.475 2.192 0 1 HEAF COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1Br 29208868 GPDOLUZILWKMFS-UHFFFAOYSA-N 411.256 2.247 0 1 HEAF O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2 95878946 AQMSDHMSHQZAGF-WKDRNLAYSA-N 411.546 2.363 0 1 HEAF CC(=O)Nc1cccc(CN2Cc3c(nc4cc(-c5ccco5)[nH]n4c3=O)C2=O)c1 138734448 LAMPXYITURWTLK-UHFFFAOYSA-N 403.398 2.397 0 1 HEAF COc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@@H]5C=C[C@@H]4C5)CC3)nc(N)c2cc1OC 169289705 BMYIHODBDZAJOJ-RBSFLKMASA-N 409.490 2.090 0 1 HEAF CCC[C@@H](O)[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 299811277 BJDOEQCQNLBDBQ-KQIUOIJASA-N 403.475 2.060 0 1 HEAF NCCCCN(C[C@@H]1CN(C(=O)c2ccco2)CCN1)[C@H]1CCCc2cccnc21 473170656 QNPWTRQESWAOET-UXHICEINSA-N 411.550 2.207 0 1 HEAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1 586945957 DLXMYNAEHXYOLT-LBPRGKRZSA-N 413.459 2.269 0 1 HEAF Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(=NCc3ccncc3)[nH]1)COCC2 1857582438 KRLMURAGHXPJFB-UHFFFAOYSA-N 414.469 2.330 0 1 HEAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 2356764588 SJYJJLZXKFNEDG-ZVDOUQERSA-N 417.550 2.368 0 1 HEAF CCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccc(OC)cc1 7003192 ODOOJXJBCWXHIR-UHFFFAOYSA-N 418.471 2.357 0 3 HEAF CN1CCN(c2ccccc2NC(=O)Cn2[nH]cc3c4ccccc4nc-3c2=O)CC1 103711298 HHOFEDHJMUOPOS-UHFFFAOYSA-N 416.485 2.220 0 3 HEAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nccn2c1 602309 QARABYRKGZNAQC-UHFFFAOYSA-N 416.485 2.170 0 1 HEAF CCOc1ccc2nc(N3CCC[C@@H](C(=O)NCCN4CCOCC4)C3)sc2c1 20383527 XKHXIGLZHVFKBY-MRXNPFEDSA-N 418.563 2.360 0 1 HEAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H]23)c1 33934620 KMJYWJMOJZYLEH-QRVBRYPASA-N 424.526 2.241 0 1 HEAF biogenic C[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C[C@@H](O)[C@H]1O 34300257 NORMTIXLPBZOKX-WGDDEHRHSA-N 400.383 2.149 0 1 HEAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCC3)CN12 35827111 LHWUFWFYDGWOOR-HNNXBMFYSA-N 417.531 2.461 0 1 HEAF O=C(NC[C@@H]1CCCO1)C1CCN(C2CCN(C(=O)c3cccc(F)c3)CC2)CC1 39353979 CMQBWRTWJRVHSJ-NRFANRHFSA-N 417.525 2.438 0 1 HEAF Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2C12CC3CC(CC(C3)C1)C2 42889162 REBAFAHUYRQMSR-UHFFFAOYSA-N 415.390 2.397 0 1 HEAF O=S(=O)(c1nnn2c1nc(N1CCOCC1)c1sccc12)C1CCCCC1 95598422 XXTSKBUFVHSKMP-UHFFFAOYSA-N 407.521 2.282 0 1 HEAF CCCN1[C@H](C(=O)NCC2CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95880416 OXXJJKRWJZGJJH-RLBLXZPPSA-N 421.541 2.415 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4cccc(F)c4)C(=O)[C@H]3[C@H]3CCCN32)cc1 101179951 RSRBEFAXRWZFBV-WCIQWLHISA-N 406.461 2.430 0 1 HEAF CN(C)[C@@H]1[C@H](c2ccccc2)S(=O)(=O)[C@@H]1[C@@H]1CS(=O)(=O)[C@H]1c1ccccc1 256005261 UUHOUPGBRIQKTB-SWBPCFCJSA-N 405.541 2.241 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)NC2CCCCC2)CC[C@@]1(C)O 2356288466 DXZUPNYKARUUKZ-NLWGTHIKSA-N 409.552 2.419 0 1 HEAF CCCCCn1nnnc1[C@@](C)(Cn1nccc1C(=O)OC)NCc1ccco1 205857873 ZQYODGGHQJZMIG-LJQANCHMSA-N 401.471 2.145 0 3 HEAF CC1(C)C[C@H](NC[C@@H]2CCCO2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 5070460 AEYMMMZUTLQUKR-WDSOQIARSA-N 415.534 2.456 0 1 HEAF NCCCC[C@@H](N)C(=O)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 28569568 BYWVXVRUERPOIU-GOSISDBHSA-N 419.529 2.126 0 1 HEAF C[C@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccccc3)c(=O)n21 82211532 DXUDKYYDEHKVNQ-AWEZNQCLSA-N 406.442 2.355 0 1 HEAF CCC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1 84706951 SQBUZPFUGWFLLW-UHFFFAOYSA-N 403.439 2.353 0 1 HEAF CC(C)NC(=O)N[C@@H]1CC[C@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO 95675492 IVGXTVZUVQFGHY-LMMKCTJWSA-N 405.474 2.090 0 1 HEAF CNC[C@H]1OCCCC[C@H](C)Oc2ccc(N)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95849569 XRGBJGDCXQTJDT-GRXQJBFDSA-N 407.555 2.284 0 1 HEAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95887667 ZCDZHCWZNJFIKB-DFEHZGFQSA-N 417.333 2.239 0 1 HEAF O[C@@H](c1nccs1)[C@@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1 148288336 YONMJOFOMQEUQP-RDTXWAMCSA-N 412.519 2.268 0 1 HEAF COc1cccc(CO)c1C(=O)N1CC[C@@H]2CN(c3cnc4ccccc4n3)[C@@H]2C1 169701336 IDIJBBRKTQVXER-DNVCBOLYSA-N 404.470 2.482 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(C)=O)cc3[nH]2)[C@@H](C)O)cc1 586935178 KBVFMADEHIZUMW-XIKOKIGWSA-N 403.460 2.175 0 1 HEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587227000 HBSCYODJDPYCMH-UHFFFAOYSA-N 422.420 2.430 0 1 HEAF COc1ccc(-n2c(C)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC 653859685 QKRISBQUSGHNLU-UHFFFAOYSA-N 412.494 2.194 0 1 HEAF Cc1ccc(S(=O)(=O)N2C[C@@H](C)C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1 1857602957 GWQHWWMSBVVZPB-OAHLLOKOSA-N 408.501 2.076 0 1 HEAF CO[P@@](=O)([C@H](Cc1ccccc1)NC(=O)C(F)(F)F)N1CCC[C@H]1C(N)=O 6483349 ANYYECGOBFIXOD-MYXHWSLCSA-N 407.329 2.023 0 1 HEAF Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O 13743929 GMOXKGDOIHHIPZ-UHFFFAOYSA-N 407.470 2.184 0 1 HEAF COCCc1ccc(OC[C@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1 26726576 LHDUUWAMFCDNEW-OAQYLSRUSA-N 411.502 2.470 0 1 HEAF C[C@H]1COc2c(N3CC[C@]4(CCN(C)C4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 34152848 DHQPKBZHHIDWLS-QKVFXAPYSA-N 401.438 2.324 0 1 HEAF Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)nc(C)n1 45259895 YFUWREIPRYTQMV-UHFFFAOYSA-N 414.409 2.341 0 1 HEAF COc1ccc(C(c2ccc(OC)c(OC)c2)[C@H](CO)C(CO)CO)cc1OC 198892614 QEJZFXVHMHTOSN-QGZVFWFLSA-N 406.475 2.062 0 1 HEAF C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccc(F)cc1 210810131 CSBZXQFCUHNQPY-KZULUSFZSA-N 414.441 2.177 0 1 HEAF N[C@@H](N=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586946815 QEFLNLXUFLNFLL-KDOFPFPSSA-N 415.475 2.411 0 1 HEAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(O)nc(O)nc3[nH]2)C[C@H]2CCCC[C@@H]21 586960060 MQLQBPLAELUHEX-XBFCOCLRSA-N 415.475 2.459 0 1 HEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587236185 UGUVYFNJQWYUAX-STQMWFEESA-N 400.460 2.222 0 1 HEAF Cn1cc([C@@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587579697 FPOCUOAUXCJQKY-NFBKMPQASA-N 421.453 2.315 0 1 HEAF COc1nc(N)nc(N2CCCC2)c1[C@@H]1NCCc2cnc3c(OC)cccc3c21 963029322 CDITXEORFGVNQL-LJQANCHMSA-N 406.490 2.460 0 1 HEAF CC(C)NC(=O)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1 43527402 GEZUKUQVCYYWRV-XQBPLPMBSA-N 417.573 2.366 0 1 HEAF biogenic CC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2 82205634 FUPVFWOCJFAHCI-SFHVURJKSA-N 408.433 2.193 0 1 HEAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O 95689812 GETIABPODKAIIC-STXHMFSFSA-N 419.522 2.388 0 1 HEAF CCOC(=O)CN[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)nn1C 96284440 VFLSENMNSFVDQA-IBGZPJMESA-N 407.474 2.185 0 1 HEAF CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@H]3CCCCC(=O)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 103524762 YAXLMSDSGKIFEE-YDMAYZOUSA-N 413.518 2.422 0 1 HEAF biogenic,in-vitro COc1ccc(Nc2ncc(CN3CCOC[C@@H]3C)cc2-c2nc(C)nc(N)n2)cn1 113153245 CKYJIBRNPFSUEZ-ZDUSSCGKSA-N 422.493 2.192 0 1 HEAF O=C(O)COC1CN(C(=O)c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)C1 144711126 JUGNJSFNKFCXAG-IBGZPJMESA-N 407.344 2.391 0 1 HEAF N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]1CCc2cc(F)c(F)cc21 219210767 XTAFGJNJWKVLFD-HZMBPMFUSA-N 415.366 2.365 0 1 HEAF C/C=C1/CN2[C@H]3C[C@H]1[C@@]1(C(=O)OC)[C@@H](OC(C)=O)[C@@]4(C[C@@H]21)c1ccccc1N(C)[C@@H]34 257551333 UBTOXVLVFCOIGT-WMZDTCFYSA-N 408.498 2.270 0 1 HEAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC(=O)Nc3cccc(OC)c3)O2)no1 2356308279 HYDUAUYJOAGKBL-QXAKKESOSA-N 405.451 2.102 0 1 HEAF CC(=O)OCC(C)=CCCC1=C[C@H](C[C@@](C)(O)[C@H](O)CCC(C)=CCO)OC1=O 2356485381 DTIXDZMBHXHHCG-KCZVDYSFSA-N 410.507 2.349 0 1 HEAF CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCCCC3)c2)CC1 11842764 ZPJVMDJEVCLQGV-UHFFFAOYSA-N 409.552 2.399 0 3 HEAF COC(=O)[C@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(C)cc1 96020394 HZQPFQOMZNKISE-OAQYLSRUSA-N 416.543 2.227 0 3 HEAF C=C1O[C@@H]2O[C@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H]2O1 5848270 LWLULDBWIUTAFQ-JGVZAMNVSA-N 404.630 2.015 0 1 HEAF COc1cccc(N2C(=O)N[C@@H]3CCN(C(=O)c4ccc(N(C)C)cc4)[C@H]3C2=O)c1 25409938 SKQIQXAWSVPVTP-RTBURBONSA-N 408.458 2.101 0 1 HEAF biogenic CS(=O)(=O)N1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cncnc2)CC1 72102021 MDUOJAFGSWUYND-MRXNPFEDSA-N 400.426 2.162 0 1 HEAF CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1 82196002 ZRPNUBOXQPOYEE-UHFFFAOYSA-N 400.401 2.161 0 1 HEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95708976 YITMNDQIPQOVGR-FGZOFKMGSA-N 424.563 2.357 0 1 HEAF Nc1ncnc(N2CC[C@](N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1ccccc1 219043575 VCUDPIDWGUKVBC-QFIPXVFZSA-N 424.455 2.342 0 1 HEAF COc1cnc(C(=O)Nc2cc(F)c(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226079394 MURDSGANCUOHQI-ZWRLQWNWSA-N 423.807 2.428 0 1 HEAF COc1cc2c3c(c1)O[C@H](c1c(COP(=O)(O)O)cnc(C)c1O)[C@@H](C2)C3=O 587449472 OXECYQLFKIEYTP-SGTLLEGYSA-N 407.315 2.202 0 1 HEAF CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)C(=O)C1 1857593631 VQMNOANODVBEJL-UHFFFAOYSA-N 422.485 2.454 0 1 HEAF COc1cc(C(=O)N[C@H](C)CCn2cccn2)ccc1OC1CCN(C(C)=O)CC1 12053327 BKWMABHQUJZMGH-MRXNPFEDSA-N 414.506 2.490 0 3 HEAF CCOCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 4758222 HJDQVMLRRGKIIH-UHFFFAOYSA-N 419.341 2.453 0 1 HEAF COc1cc(C[C@H](CO)[C@@H](CO)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14616697 FPHAWPUGHVPMPC-HZPDHXFCSA-N 418.442 2.163 0 1 HEAF biogenic C[C@@H](CCc1ccc2c(c1)OCO2)NC[C@H](O)c1ccc(O)c(C(=O)N(C)C)c1 26986121 VGHUGWWPTIFURX-LIRRHRJNSA-N 400.475 2.467 0 1 HEAF O=C(C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccccc1 95677210 HHODKCKBDGVCKH-XUVXKRRUSA-N 401.507 2.009 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95679709 VYEKVXCASKVJOQ-AUSJPIAWSA-N 403.523 2.471 0 1 HEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)OC)O[C@@H]1CO2 95797206 KAKILINRJJYICQ-UWWQBHOKSA-N 404.463 2.369 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1[C@@H](O)[C@@H]3O 118924275 COCMFMBNEAMQMA-OGAWIUPOSA-N 424.578 2.420 0 1 HEAF O=c1[nH]c2ccc(OC[C@@H](O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1 141117394 KGUIIIHLRXPBSO-INIZCTEOSA-N 402.882 2.072 0 1 HEAF COCCN(C[C@H](O)Cn1c2ccc(F)cc2c2ccc(F)cc21)S(C)(=O)=O 148559854 UAQMAYRIIFVPOQ-HNNXBMFYSA-N 412.458 2.342 0 1 HEAF O=C(N[C@H](CO)c1ccccn1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 167515753 BFLIDAVKZZLIGV-HXUWFJFHSA-N 403.442 2.488 0 1 HEAF COc1ccc2[nH]c(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)nc2c1 586956465 BDCFDYRSXANSIR-UHFFFAOYSA-N 414.487 2.091 0 1 HEAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(I)cnc3[nH]2)c1 587141791 BXOGQAWDWHMPAN-UHFFFAOYSA-N 418.191 2.016 0 1 HEAF CCN(CC)c1ccc(-c2nn(C(=O)c3nc[nH]n3)c(=O)c3ccccc23)c(O)c1 587666985 FEAKHCJYIGQYPM-UHFFFAOYSA-N 404.430 2.422 0 1 HEAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@@H]1C(=O)Nc1ccc(Br)cc1 1772604735 VUHVQQGMDOXVTH-CYBMUJFWSA-N 402.204 2.287 0 1 HEAF CCN(CC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1 1911584241 VYOWSELQIJBDCM-UHFFFAOYSA-N 403.548 2.247 0 1 HEAF CC=C(CCNC)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C 2356296959 OYZUQFKMKLWDEQ-SFHVURJKSA-N 417.458 2.172 0 1 HEAF COc1ccc(Cn2c(=O)n(CC(=O)O)c(=O)c3cc(Br)ccc32)cc1 13649898 KPXDHTRTINZOOM-UHFFFAOYSA-N 419.231 2.067 0 1 HEAF O=C1NCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 29129555 RRTRJVXDFLYFDD-OAHLLOKOSA-N 408.863 2.148 0 1 HEAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(Cl)c2Cl)[nH]c1=O 34986212 INURRJWVIAEJKK-PVRNWPCDSA-N 405.285 2.048 0 1 HEAF Nc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(OCCNCCO)cc1 40899195 ZLWLGAHYICQJMI-UHFFFAOYSA-N 405.458 2.336 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)C2CCNCC2)sc1CO 84757057 VBLHIVUNKRMJKR-MRXNPFEDSA-N 422.938 2.393 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95907378 WYRJXAPHTBDTBN-MISYRCLQSA-N 424.563 2.021 0 1 HEAF Cc1ncc2c(n1)CN(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2 96269623 HWRQLNDQFOSMIO-UHFFFAOYSA-N 421.530 2.424 0 1 HEAF COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)N2CCNCC2)cc1 166279442 GFBJKVLEIFULKS-UHFFFAOYSA-N 409.895 2.195 0 1 HEAF COc1ccnc2c1nc(CCn1c(=O)n(C)c3nccnc31)n2-c1ccccc1 169349812 KDNTXPYKAVUAQU-UHFFFAOYSA-N 401.430 2.115 0 1 HEAF COc1ccc(F)cc1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205051473 UCGJOMSGORBQHP-NSIKDUERSA-N 423.408 2.375 0 1 HEAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2CCC[C@@H](C(=O)O)O2)C=C[C@H]3[C@H]1C5 253670265 YTPAEHLZZISJOD-QJESKAQUSA-N 413.470 2.202 0 1 HEAF N[C@@H](Cc1nc2cccc(S(N)(=O)=O)c2[nH]1)c1ccc(Br)cc1F 587144947 SHDHNBLPQHWNDA-NSHDSACASA-N 413.272 2.354 0 1 HEAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2cccc(-c3cccc(C(=O)O)n3)c2)c1O 587937036 GHYPLJZJRKFBQS-ZDUSSCGKSA-N 412.354 2.292 0 1 HEAF N#CN1CC[C@@H](NC(=O)[C@H](COCc2ccccc2)NC(=O)OCc2ccccc2)C1 621431436 HIENKHJBABWEKY-RTWAWAEBSA-N 422.485 2.170 0 1 HEAF O=S(=O)(NC[C@]1(O)CCOc2ccc(O)cc21)c1cccc(Br)c1 1857576685 HTCHMDHCPFCPQE-MRXNPFEDSA-N 414.277 2.103 0 1 HEAF CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NC3CCCCC3)n2)cc1 1857585962 AZXDDHMJCUGKIQ-UHFFFAOYSA-N 403.508 2.087 0 1 HEAF CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2cccc(F)c2)CC12CC2 1857770506 XTBSBHXMIZMKNF-INIZCTEOSA-N 401.467 2.387 0 1 HEAF CCN(CC)c1c(-c2c(OC(C)C)c(=O)c2=O)c(=O)n2ccsc2c1OC(C)=O 1650077 USRZGXYENHQLLI-UHFFFAOYSA-N 418.471 2.183 0 1 HEAF CC1(C)C[C@H](NC[C@H]2CCCO2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 5070161 QGZHNOQTKQHEBC-QUCCMNQESA-N 417.550 2.119 0 1 HEAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N(C)CCCc1ccccc1 13735491 AGTAFIZXYWUQJQ-GCJKJVERSA-N 411.546 2.475 0 1 HEAF CCOc1ccccc1-n1c(CN2CCN(C(C)=O)CC2)nc2ccccc2c1=O 36381360 KUHZMSIGQHNCJO-UHFFFAOYSA-N 406.486 2.449 0 1 HEAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N2CCNCC2)cs1 82071623 XXCCXDBZAUBSGL-KRWDZBQOSA-N 418.588 2.169 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(C(=O)C2CCOCC2)CC1 95796373 QCPCXFRNGVFKGK-IBGZPJMESA-N 413.518 2.100 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@@H](C)NC[C@@H]1C 95871793 UYCGUZMTEQILNL-IQUTYRLHSA-N 416.478 2.021 0 1 HEAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@H]2O[C@@]3(C)[C@H](C)O[C@](C)([C@H]2O)[C@@H]3O)c1C 103210725 UFQDHYJVPQGCMX-QTNUZXCFSA-N 404.459 2.139 0 1 HEAF C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccn1 205051857 ANJFPABIOKLWEE-LWHXSLQUSA-N 404.434 2.052 0 1 HEAF COC(=O)[C@H](NC(=O)c1ccc2c(c1)C[C@H](O)[C@@](C)(CCC=C(C)C)O2)[C@@H](C)O 2356341825 XUZVOJITPJGHEG-XFIWCOJDSA-N 405.491 2.140 0 1 HEAF COC(=O)C=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 2356711106 JAGNFEYYASZAOT-VPPRVIDZSA-N 404.459 2.244 0 1 HEAF COc1ccc(CNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1 5148909 OXEJZVWYNQRYST-UHFFFAOYSA-N 413.503 2.001 0 3 HEAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2S(=O)(=O)C(F)(F)F 27085290 SQNFONLCAXSCLZ-ZOBORPQBSA-N 421.393 2.088 0 1 HEAF CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)N)c1ccccc1)C(=O)Nc1ccccc1 27430119 LISPGQPSYLENBK-UXPWSPDFSA-N 410.518 2.361 0 1 HEAF COc1cc(F)ccc1[C@@H]1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C 38359301 JAPBIIWRMXQQPD-IBGZPJMESA-N 409.465 2.483 0 1 HEAF NCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 58582216 RKHAJOYTJWTCBP-UHFFFAOYSA-N 406.486 2.317 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccccc2)O[C@H]1CO 95904615 SSQYPZIBUMVVPD-ULQDDVLXSA-N 402.451 2.350 0 1 HEAF O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCCCC1 95905013 LJOXEDBTIYJQLG-FHWLQOOXSA-N 420.554 2.035 0 1 HEAF O=Cc1ccc(OCc2cn(CCCN3C(=O)C(=O)c4cc(F)ccc43)nn2)cc1 103265198 LLJAPTVPBKICQU-UHFFFAOYSA-N 408.389 2.428 0 1 HEAF C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccn1 205051888 ANJFPABIOKLWEE-SHLUWWQESA-N 404.434 2.052 0 1 HEAF CCCS(=O)(=O)N1CCC(c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)CC1 586955627 UDDNVCSPDONLCE-UHFFFAOYSA-N 417.535 2.238 0 1 HEAF CN(C)c1ccc(CN2C[C@@H](C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1 1857752133 BETPJISGCUFOPB-CUWPLCDZSA-N 410.518 2.335 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCc2ccccn2)C[C@H]1O 2356289482 WIQKPOMQLZJSFQ-SEIRJHJZSA-N 408.477 2.368 0 1 HEAF COc1ccccc1C(=O)N1CCN2[C@H](CN(Cc3ccccc3)C[C@]2(C)CO)C1 2356303023 JWTMAURAQMLPGZ-HYBUGGRVSA-N 409.530 2.088 0 1 HEAF COc1cc(C=CC(=O)OC[C@H](CO)OC(=O)C=Cc2ccc(O)cc2)ccc1O 2356465135 HQOQGXKMDHLZRB-SFHVURJKSA-N 414.410 2.280 0 1 HEAF CC[C@H](C)[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 8481305 XDJRPBOTYGEWOQ-DQAVMHLFSA-N 417.550 2.095 0 1 HEAF biogenic COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccco1 35849077 GWHLEQPYAKBEOB-GQIGUUNPSA-N 424.453 2.369 0 1 HEAF NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccco1 40492167 GQEVKDGOUMDMQR-SMDDNHRTSA-N 412.421 2.340 0 1 HEAF CC(C)(C)C(=O)OCCn1cc(CCCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)nn1 87613103 ZTAKEPWAXAOTEQ-OWCLPIDISA-N 409.556 2.136 0 1 HEAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccc1Cl 95881231 OGOMYEBMIVJYTA-WWEWDKITSA-N 415.921 2.192 0 1 HEAF O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccc(-c4ccccc4F)cc3)c(=O)c12 137079497 OFMHUGDIFCUYBD-UHFFFAOYSA-N 415.380 2.184 0 1 HEAF Cc1cccc([C@H](C)Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)n1 205029143 HZLPRGUJMITKTQ-LUMBYOQCSA-N 418.461 2.360 0 1 HEAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(Cn2nnc(C(=O)OC)c2C(=O)OC)N1 962946648 IFMSSSNZLXPENR-QKVFXAPYSA-N 411.462 2.172 0 1 HEAF CC(C)Nc1cc(-n2ccc3cncnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772627669 FJUOQXBUCDNGPY-MRXNPFEDSA-N 400.458 2.475 0 1 HEAF CCCc1cc(N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)n2ncnc2n1 4375083 FNUHJPBDKYCKJA-MRXNPFEDSA-N 422.489 2.338 0 3 HEAF COc1cc(OC)cc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 198217909 XCAHUDHOQLUUPC-UHFFFAOYSA-N 424.501 2.414 0 3 HEAF O=C(CN1CCC(NC(=O)NCc2ccccc2)CC1)Nc1ccc2c(c1)OCCO2 203475291 VPAPAMHNXRSJRR-UHFFFAOYSA-N 424.501 2.360 0 3 HEAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCN1CCOCC1 766954 YEPPLPQDZCPMBV-UNMCSNQZSA-N 409.486 2.235 0 1 HEAF O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1 4177401 UWCKIRXKWIAGIF-HGSJOUDDSA-N 404.264 2.378 0 1 HEAF COc1cc(CC(=O)NC[C@@H](COCc2ccccc2)COC(C)=O)ccc1O 26741552 YCMRRYDINBDMRT-IBGZPJMESA-N 401.459 2.456 0 1 HEAF Cn1c(=O)c2c(nc3n2CCCN3C(c2ccccc2)c2ccccc2)n(C)c1=O 28873965 VMNRJKSWPJXLCC-UHFFFAOYSA-N 401.470 2.433 0 1 HEAF COC(=O)c1cc(C)n(CN(Cc2ccccc2)Cn2nc(C(=O)OC)cc2C)n1 31909320 AWYKLKAWXLDPRL-UHFFFAOYSA-N 411.462 2.387 0 1 HEAF CC(C)(C)CNc1nc(NCCO)nc2c(NCC(C)(C)C)nc(NCCO)nc12 62153998 IVGRFEXTSWIFNW-UHFFFAOYSA-N 420.562 2.144 0 1 HEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCCNC3=O)co2)cc1 82072739 MQRWVQAMRCUMRB-AEFFLSMTSA-N 410.474 2.040 0 1 HEAF O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1ccccc1 95569465 QESFACMEGKPORJ-QFUCXCTJSA-N 407.474 2.069 0 1 HEAF COc1cccc(C(=O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1 95921337 WGWGFHMTAVZKKS-UHFFFAOYSA-N 404.473 2.356 0 1 HEAF in-vitro COc1ccc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cn1 114520598 DEOGGEOLSMKCSC-UHFFFAOYSA-N 406.450 2.452 0 1 HEAF Nc1[nH]cnc2c([C@H]3N[C@@H](CSc4cccc5ccccc45)[C@@H](O)[C@@H]3O)cnc1-2 169297157 QDDGPXPANIZTBX-XFHUWUJUSA-N 407.499 2.172 0 1 HEAF Cc1ccc(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1 169688341 XWAOMTCTZVMLEQ-VQTJNVASSA-N 410.470 2.180 0 1 HEAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(I)cc2[nH]1 587205134 XXYCAXJHZIELLH-GFCCVEGCSA-N 414.247 2.246 0 1 HEAF O=C(N[C@H]1CCc2cccnc21)c1cnn(CCNCc2nc3ccccc3[nH]2)c1 1857533605 RDXMFZQPLQVPHF-IBGZPJMESA-N 401.474 2.362 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)NC2CCCCC2)CC[C@@]1(C)O 2356288468 DXZUPNYKARUUKZ-QWFCFKBJSA-N 409.552 2.419 0 1 HEAF O[C@@H]1[C@H](NCc2cc(-c3ccccc3)no2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356296319 LJUXIKTWJVWPHQ-NNIGNNQHSA-N 402.838 2.007 0 1 HEAF CC1(C)Oc2cc3oc([C@@H](O)c4cc(O)cc(O)c4)cc(=O)c3c(O)c2C[C@H]1O 2356311777 PGUDJUZHDACRHE-MJGOQNOKSA-N 400.383 2.066 0 1 HEAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCCO4 840840 LRRPRWCFDSGWQU-HSZRJFAPSA-N 420.421 2.241 0 1 HEAF Cn1c(O)c(C2=NN=C(O)/C2=N\Nc2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc21 13409418 ONJIUZHZYZHGQO-UHFFFAOYSA-N 406.358 2.295 0 1 HEAF biogenic N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccc(O)cc1 27416200 JWVQBGHTIYQVCM-CRAIPNDOSA-N 424.432 2.205 0 1 HEAF OC[C@H]1O[C@@H](n2c(Cl)nc3nc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O 32138675 MUDMQBUTQOJUPU-HKUMRIAESA-N 404.637 2.156 0 1 HEAF CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCNCC3)s2)cc1 40875720 WKPWAURYICIYJL-GOSISDBHSA-N 423.560 2.212 0 1 HEAF C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 58633497 DVEYHFXOGUYFBU-SNVBAGLBSA-N 424.429 2.244 0 1 HEAF in-vitro O=C(N[C@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081253 HCVIWEMCVJPYOE-KBPBESRZSA-N 416.503 2.040 0 1 HEAF O=C(C1CCOCC1)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(Cc1cccnc1)C2 95794227 OPASVPIJKXADLH-FGZHOGPDSA-N 407.514 2.050 0 1 HEAF Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1 95905205 DABGORZNCIWEMN-FGTMMUONSA-N 416.478 2.142 0 1 HEAF CCN(CC)c1ccc2cc(-c3cn4nc(S(N)(=O)=O)sc4n3)c(=O)oc2c1 103177845 ZLTHZFRZJSQUNH-UHFFFAOYSA-N 419.488 2.058 0 1 HEAF COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(Cc5cccnc5)C(=O)[C@@H]24)O3)c(OC)c1 104437009 VCXOPFCEWQASJY-JEBQKTDQSA-N 421.453 2.020 0 1 HEAF Cc1cc(C(=O)N2CC(OCC(N)=O)C2)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F 144815159 TVDWABISCNURQU-HXUWFJFHSA-N 420.387 2.100 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(C)c4-n4ccnn4)C[C@H]3C2)n1 147022956 WXOJFPCRSFMRTM-HDICACEKSA-N 403.490 2.191 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@](C)(O)/C=C2\OC(=O)C(COC(C)=O)=C21 238734977 UQNUAHKGWOULCC-DBJVWTQISA-N 420.458 2.305 0 1 HEAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)cc(F)c2[nH]1 586936806 APEAAUKVUKDLSN-ZETCQYMHSA-N 402.249 2.238 0 1 HEAF COC(=O)c1cnn2c1C[C@]1(C=C2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983730 ZGIDLZLBYFESEV-SGTLLEGYSA-N 409.776 2.123 0 1 HEAF CCOc1n[nH]c2cc(NC(=O)N[C@@H](CS(C)(=O)=O)c3ccccc3)ncc12 1772600663 RDPBYYQZVLWOCK-HNNXBMFYSA-N 403.464 2.264 0 1 HEAF COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)cc1 1911578275 JKNQXVSBRVAFPM-UHFFFAOYSA-N 411.433 2.305 0 1 HEAF CC(C)S(=O)(=O)NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O 2356287162 DDMNKORAOMKJQP-RLLQIKCJSA-N 424.519 2.032 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c(C(=O)SC)c(C(C)C)c1C 2356494407 CMVHZNYTKJFYLM-FDWVFIFESA-N 414.520 2.145 0 1 HEAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(C3CCCCC3)C2)C(=O)N1Cc1ccccc1Cl 2356582373 GQZLPEQCZHIBBJ-HKUYNNGSSA-N 417.937 2.031 0 1 HEAF CCCCN1C(=O)[C@@H](CC(=O)NC2CCCC2)CC(C(=O)N2CCOCC2)=C1C 61921974 APUSSMSGMCBWPM-QGZVFWFLSA-N 405.539 2.217 0 3 HEAF O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)Nc1ccccc1C(F)(F)F 61927165 KBWSXVQSHVOJBI-HBNTYKKESA-N 404.370 2.384 0 3 HEAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)N1CCCCC1 198622991 GISKPYZRXMLFAB-WOJBJXKFSA-N 412.534 2.364 0 3 HEAF CC(=O)N1CCC2(CC1)C[C@H](NC[C@@H]1CCCO1)c1cc(C(=O)N(C)C)ccc1O2 5071329 AZZKRTQBGGBRDT-ICSRJNTNSA-N 415.534 2.362 0 1 HEAF Nc1nc(O)c2c(n1)NC[C@H](COC(=O)c1ccc(C3(C(F)(F)F)N=N3)cc1)N2 13474441 VNBYLSUZKIXGNK-SECBINFHSA-N 409.328 2.008 0 1 HEAF COCC/N=c1\c(O)c(O)\c1=N/C/C=C\COc1csc(CN2CCCCC2)c1 29477890 PRRMQUDFWXFSRL-YTBJRUMESA-N 419.547 2.104 0 1 HEAF O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(N3CCNCC3)cc21 43122584 AVOMNNXOQGDQAW-UHFFFAOYSA-N 422.923 2.046 0 1 HEAF CN(C)CCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081513 QGYNYACGIMBXLK-HNNXBMFYSA-N 415.446 2.027 0 1 HEAF N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CO[C@@H]1c1cc(F)ccc1F 96284072 WFHGKGPUCOYBMD-RIEGTJTDSA-N 403.355 2.248 0 1 HEAF O=C(NC(CO)CO)c1ccc(OCc2conc2-c2ccc(Cl)cc2)nc1 141402939 XAYTWFFIZUKISD-UHFFFAOYSA-N 403.822 2.052 0 1 HEAF COc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C 473112124 DATGVCAABOBZPE-QGZVFWFLSA-N 421.505 2.424 0 1 HEAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)cc2N1 587122337 BVKROAYJZWOMHF-MADCSZMMSA-N 400.386 2.381 0 1 HEAF CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(OC)c(OC)c1OC 587558634 BEYJNRFHFMNFNC-UHFFFAOYSA-N 415.402 2.234 0 1 HEAF CN1CCN(S(=O)(=O)c2cccnc2-n2nc3cc2Oc2ccc(F)cc2-3)CC1 587876409 SNOWRCOTZMFFJB-UHFFFAOYSA-N 415.450 2.115 0 1 HEAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2cc3cnccc3c(Br)n2)c1O 587940723 LFOVXDDCFKJWIX-JTQLQIEISA-N 422.191 2.237 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3CCN2CCN)OCCO4)cc(OC)c1OC 1857630719 CUZKNBIXRBWSTG-OAQYLSRUSA-N 400.475 2.390 0 1 HEAF C[C@@H](OC(=O)c1cccc2c1OCO2)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 1857746647 VARAUAHOWPECRY-GJMQRNRVSA-N 409.394 2.334 0 1 HEAF C=CC1=C[C@@H]2[C@H]3O[C@@]4(CC[C@@H](O4)[C@H](C)C[C@H](O)C3=O)C[C@@H](O)C3=NCC[C@]32CC1 2356792624 JYQBXOZZPLFICX-INJRZJSTSA-N 401.503 2.335 0 1 HEAF O=C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149226449 DMLRWEUQNVZYCU-UHFFFAOYSA-N 421.423 2.373 0 1 HEAF Cc1ccnc([C@@H](C)Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205042235 NHNDMBJNSLBUKA-VJMCZWTHSA-N 418.461 2.360 0 1 HEAF COc1ccc(/C=C(/C(N)=O)c2cc(/C=C\C(N)=O)cc(OC)c2OC)cc1OC 377848872 IRDVVTAUPYFBOE-YTRFMEJKSA-N 412.442 2.245 0 1 HEAF Nc1ccnc2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc12 586951671 UEKWSAACEMSKBX-UHFFFAOYSA-N 408.281 2.410 0 1 HEAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC=C(Cn1cncn1)[C@H]2CCC1=CCOC1=O 653764350 JCAJPKIXBLBKCA-NGVUMRSOSA-N 401.507 2.264 0 1 HEAF Cc1cc2c(cc1O)[C@]1(COC13CCN(C(=O)OC(C)(C)C)CC3)N[C@H](C(=O)O)C2 963509345 MKYSEUPTKLBHJR-AOMKIAJQSA-N 418.490 2.295 0 1 HEAF C[C@H](C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1)n1cnc2c(N)ncnc21 1857574230 FYIKMPTZRQOSIZ-GFCCVEGCSA-N 420.458 2.304 0 1 HEAF CCC(CC)O[C@@H]1C=C(C(=O)NCCc2ccccc2F)C[C@H](N)[C@H]1NC(C)=O 1857635992 XEFZMAJUXPQLHQ-PWRODBHTSA-N 405.514 2.220 0 1 HEAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCCN(C(C)=O)CC2)cc1OC 2356303207 NGZHKWRVUJZTMD-CYBMUJFWSA-N 417.462 2.107 0 1 HEAF CN=c1[nH]c2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@@H]1[C@H]2C 2356417773 LQOQNSPMKPJWKL-PWBBRREJSA-N 407.580 2.155 0 1 HEAF CC(=O)OC[C@@H]1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@]2(COC(C)=O)[C@H]1CC[C@H]2OC(C)=O 2356470753 IXGQUPFRKKDXIT-PFQXRDLOSA-N 410.463 2.028 0 1 HEAF CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccs3)CC2)cc1 4734403 YYCXVEVOQNSVIG-UHFFFAOYSA-N 406.529 2.463 0 1 HEAF COc1cc([C@H]2Oc3c(OC)cc4oc(=O)ccc4c3O[C@@H]2CO)cc(OC)c1O 13310319 ITFXDKZROOJSKV-VQIMIIECSA-N 416.382 2.398 0 1 HEAF biogenic COc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(-c2cnn(C)c2)n1 29046620 BXNLINKVIKNAMW-UHFFFAOYSA-N 406.490 2.495 0 1 HEAF O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1nccs1 73158115 ZWIUKCOUTYQCBX-UHFFFAOYSA-N 421.481 2.293 0 1 HEAF C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CC1)c1ccccc1 95879049 PTGWACUILONMCH-MPOXXPTFSA-N 407.514 2.099 0 1 HEAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1cccc(F)c1 95906631 NHNXJUORNMSYKZ-UFYCRDLUSA-N 413.449 2.338 0 1 HEAF CC[C@@H]1C(=O)CCCCN2C(=O)[C@@H](C[C@H]2[C@@H]2C[C@H](C)C(=O)O2)[C@H]2[C@H](C)C(=O)O[C@@H]12 169671443 ZJENACWUVXKSHY-FHDCPALDSA-N 405.491 2.112 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCNCC3)cc2F)cn1 212117302 DKDWFTFCXBTFHH-UHFFFAOYSA-N 413.478 2.126 0 1 HEAF Nc1ncnc(N2CCN([C@H](CN3CCC3)c3cccc(F)c3)CC2)c1-c1cn[nH]c1 219103385 WRRZJSQJDSGTQB-LJQANCHMSA-N 422.512 2.157 0 1 HEAF Cc1cc(C)nc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2ccnn2)n1 226083187 TURNNGBTELMLKY-YQVWRLOYSA-N 419.489 2.450 0 1 HEAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 586941027 MVDQJSXXUFOWNY-HJWRWDBZSA-N 407.473 2.208 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C(C)=C2CC=C(C)[C@]2(O)[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H]1OC(C)=O 2356593379 ISPCTZQUKDZMPY-AVQHDZRUSA-N 404.459 2.385 0 1 HEAF C[C@H]1COc2c(N3CC[C@@H](CNC4CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 5930134 GIPAOSLXKSJKEF-RYUDHWBXSA-N 401.438 2.371 0 1 HEAF O=C1CSCC(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1 34186874 XTONORBIIMZXAJ-UHFFFAOYSA-N 404.561 2.301 0 1 HEAF C[C@@H](CC(=O)O)N1Cc2ccc(NC(=O)c3ccc(N4CCNCC4)cc3)cc2C1=O 72105026 XTQXPPMGGYXNQD-HNNXBMFYSA-N 422.485 2.168 0 1 HEAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95797699 XHCHUQOIHADEEW-SLSDLSHTSA-N 417.509 2.389 0 1 HEAF COc1cccc(CO)c1C(=O)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 261111435 IDIJBBRKTQVXER-KXBFYZLASA-N 404.470 2.482 0 1 HEAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(S(=O)(=O)N(C)C)cc3[nH]1)C2 587246474 GQLDZHGSEPCDLX-FQEVSTJZSA-N 400.504 2.165 0 1 HEAF CCOC(=O)c1c(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)sc(C)c1C 587562710 JDVHLRKEUZGKML-UHFFFAOYSA-N 402.432 2.472 0 1 HEAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2ccnc(Br)c2)c1OC 587941350 STPBSFVWSOXOCM-UHFFFAOYSA-N 413.224 2.154 0 1 HEAF O=C(Cc1cccc(O)c1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857554906 REVSCUOVECVBPK-UHFFFAOYSA-N 411.483 2.016 0 1 HEAF CN1CCN(c2cc(CN(CCCCN)[C@H]3CCCc4cccnc43)ncn2)CC1 1857759103 XMTBUALKDYUVME-NRFANRHFSA-N 409.582 2.242 0 1 HEAF COC(=O)c1cccc(-c2ccc3c(c2)N(CCN2CCOCC2)C(=O)COC3)c1 205210594 RKVWAASUUAXODR-UHFFFAOYSA-N 410.470 2.336 0 3 HEAF COc1cc(O)c2c(c1)O[C@H]1[C@@H](C2=O)c2cc(OC)c(OC)cc2O[C@@H]1OC(C)=O 15045117 ZJUMLMKXRQIPRS-QMMLZNLJSA-N 416.382 2.427 0 1 HEAF biogenic CCOc1ccccc1-c1nc2c(nc3cccc(CN4CCN(C)CC4)n32)c(=O)[nH]1 28524788 VSPYKVYRKPIICK-UHFFFAOYSA-N 418.501 2.384 0 1 HEAF CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(C[C@@H](N)C(N)=O)cc3)cccc12 70718966 VWOXJXKIGNLPCN-GOSISDBHSA-N 412.515 2.062 0 1 HEAF O=C(Nc1ccccn1)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1 73196399 JNSQJXMOEDUASA-UHFFFAOYSA-N 415.452 2.232 0 1 HEAF COc1cc2nc(NC[C@H](O)CO)nc(NCc3c(F)cccc3F)c2cc1OC 82129527 NPXBUUDTJKHKPW-NSHDSACASA-N 420.416 2.302 0 1 HEAF CCN(C)c1ncc(C(=O)NCCOC)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144924 QUDKXXRTHIXFAU-UHFFFAOYSA-N 404.467 2.002 0 1 HEAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC(O)(C(F)(F)F)C1 146294247 FCFVYJHQEAOPLR-UHFFFAOYSA-N 407.339 2.075 0 1 HEAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CCO)[nH]c4c3)cc2)CC1 586894921 YNXMQYSVLBDSJP-UHFFFAOYSA-N 407.518 2.140 0 1 HEAF CC(C)Nc1cc(-n2cnc3cnc(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)F 1772606632 VIZZPTHAPDMHQW-CQSZACIVSA-N 418.452 2.429 0 1 HEAF Cc1nccc(C[C@@H]2[C@H](NCc3ccc(OC(F)(F)F)cc3)C[C@H](O)[C@H]2CO)n1 2356289157 QSIWCJIRIGKOMB-OKYOBFRVSA-N 411.424 2.374 0 1 HEAF COc1cc2c(c(OC)c1OC)C(=O)[C@@H](OC)[C@H](c1cc(O)c(OC)c(O)c1)O2 2356329793 LVXKHEKTAMSYQI-OXJNMPFZSA-N 406.387 2.464 0 1 HEAF COc1ccc(OC)c(C(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)c1 878427 UTAJIRPVPVNECC-UHFFFAOYSA-N 409.446 2.077 0 3 HEAF CC1(C)C[C@@H](NC[C@@H]2CCCO2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 5070464 AEYMMMZUTLQUKR-YTQUADARSA-N 415.534 2.456 0 1 HEAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1cc(OC)c(O)c(OC)c1 36454107 ZXZNNAHCMVEFDD-FSNWXROXSA-N 401.415 2.029 0 1 HEAF COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1 40951287 OGHSZTARJCMZOC-AEFFLSMTSA-N 403.456 2.157 0 1 HEAF CN(C)CCC(=O)N1CC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166385831 VLPHYYCHUZEXFN-UHFFFAOYSA-N 409.490 2.171 0 1 HEAF COC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435720 ITKOIJCFJMMWPN-HKZYLEAXSA-N 403.431 2.364 0 1 HEAF COc1ccc(NC(=O)N2[C@H]3CC[C@H]2CN(c2[nH]c(=N)nc4scnc24)C3)cc1 1857645191 QYIQGRIZKFLIBT-STQMWFEESA-N 411.491 2.393 0 1 HEAF CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(C)cc3)O2)cc1 1857752006 OCRVTXACNOYUJR-LJQANCHMSA-N 401.444 2.059 0 1 HEAF COCCc1nccc(C[C@@H]2[C@H](NCc3cccc(Cl)c3)C[C@@H](O)[C@H]2CO)n1 2356289272 SFQWZMLGGXAQEC-VNTMZGSJSA-N 405.926 2.009 0 1 HEAF CC(C)[C@@H]1C[C@H](O)[C@@]2(C)[C@@H]([C@H]1O)[C@@](O)(COC(=O)C=Cc1ccccc1)CC[C@H]2O 2356448095 OQYXNMAUHPTYLJ-FZLMMPSQSA-N 418.530 2.149 0 1 HEAF CC(C)CCN(CC(=O)NC(C)(C)C)C(=O)C(=O)Nc1ccc2c(c1)OCCO2 4935102 MVEZQYPXCJLHSJ-UHFFFAOYSA-N 405.495 2.186 0 3 HEAF CCOCCCNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2 6893738 NUUALNGRFCYDAB-UHFFFAOYSA-N 414.506 2.329 0 3 HEAF COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC 19589847 VFMUGBFABSUSKZ-JOCHJYFZSA-N 422.533 2.270 0 3 HEAF COCCCN1C(=O)[C@@H](CC(=O)NCc2cccs2)CC(C(=O)N(C)C)=C1C 61920983 YLNIEOOBTLCUPI-OAHLLOKOSA-N 407.536 2.002 0 3 HEAF Cc1cccc(C)c1NC(=O)[C@@]1(C)CSCC(=O)N1CCCN1CCOCC1 199231974 YZFTYXAPAHFUGM-OAQYLSRUSA-N 405.564 2.298 0 3 HEAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)c2cccs2)c1=O 25217839 UNWJRVLILCGGHJ-KGLIPLIRSA-N 401.488 2.144 0 1 HEAF biogenic CC(C)(C)NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29474680 CUDAVEKOHNKWKO-GOSISDBHSA-N 416.518 2.388 0 1 HEAF COc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 45348096 ZPZZZGXRQMRICJ-RIEGTJTDSA-N 419.428 2.448 0 1 HEAF O=C(COc1ccccc1)O[C@H]1CCCC[C@H]1n1cc(CN2CCOCC2)nn1 73198323 RXOPGGXIRWDCFO-UXHICEINSA-N 400.479 2.216 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)NC2CCCCCC2)[C@@H]2CCCCN2)sc1CO 84758154 JDLBCWPFERUHIE-RDJZCZTQSA-N 408.568 2.082 0 1 HEAF COc1cc(CC[C@H](O)C[C@@H](O)CCc2cc(OC)c(O)c(OCO)c2)ccc1O 85595753 FDZHRHLQQOIRKM-IRXDYDNUSA-N 422.474 2.121 0 1 HEAF biogenic,in-vitro O=C(NC1CCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95866568 BRBDFTGWJNSNLT-FUPPJEDESA-N 420.513 2.372 0 1 HEAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1CC1CC1 95878928 LUISOXDKDHVGKE-KRXUUXHPSA-N 411.546 2.315 0 1 HEAF Cc1ccc([C@H](C)Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)nc1 205024956 XPYVDCVUGYZDFZ-VQZCYCSMSA-N 418.461 2.360 0 1 HEAF CO[C@@H]1[C@@H](OC(C)=O)[C@@H]2[C@]3(C)C(=O)[C@H](O)C[C@H](C)[C@@H]3C[C@@H]3OC(=O)C[C@H]([C@H]1C)[C@@]32C 255281806 XTAVFXFXCFHNNF-AYCPVUGVSA-N 422.518 2.133 0 1 HEAF CCOC(=O)Cn1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nn1 587583741 XEULLFFFKJLDAO-WIYYLYMNSA-N 409.398 2.424 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccnn2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759701 MADMNELBBYYUNF-XTZNXHDOSA-N 424.270 2.232 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(CCc4c3[nH]c3ccc(Cl)cc43)N2C(=O)[C@@H]2CCCN12 963217803 ICHTVCOMOKOURH-HOIFWPIMSA-N 421.888 2.492 0 1 HEAF COc1n[nH]c2cc(NC(=O)N[C@H](c3ccc(F)c(F)c3)C(C)(C)O)nc(CO)c12 1772606204 UGJIQUQCVKAXQX-MRXNPFEDSA-N 421.404 2.371 0 1 HEAF c1cc(-c2nc(-c3cncnc3)cc(N3CCC(N4CCOCC4)CC3)n2)ccn1 1857584695 JEWVORHMISGXMI-UHFFFAOYSA-N 403.490 2.297 0 1 HEAF Cc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccn2c1C 1857591619 LGQNQLVRFPHNRX-ZSXHRAQDSA-N 406.490 2.194 0 1 HEAF CCC(CC)O[C@@H]1C=C(C(=O)NCCCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O 1857648488 GARUPAOUKSXERC-BHDDXSALSA-N 401.551 2.471 0 1 HEAF CC[C@@H](O)[C@H]1CC[C@H]2O[C@H]3CCN1[C@@H]2[C@H]1[C@H](C)/C(=C2/OC(=O)C(C)=C2OC)O[C@H]31 1857758396 LLWXLNCNPZNFDR-UWMBXOGYSA-N 405.491 2.101 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)c2ccccc2F)CC[C@]1(C)O 2356715932 XPBHJDJPOYZGSP-GGPKGHCWSA-N 406.479 2.357 0 1 HEAF O=C(NCc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(Cc3cccnc3)C[C@]23C=C[C@H]1O3 4057654 IWHAHSURAGHBBL-VQQMMKBISA-N 409.873 2.333 0 1 HEAF O=C(O)[C@H]1Sc2[nH]c(=O)sc2[C@H]2c3cc(Br)ccc3OC(=O)[C@H]12 13639096 YADKFDAQGLEUEA-NRPADANISA-N 414.258 2.425 0 1 HEAF COc1ccc(C(=O)[C@]2(O)CO[C@@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 14435965 OSOWDFHBVNSCBE-PDXHDDNESA-N 418.442 2.015 0 1 HEAF biogenic CC(C)C[C@H](CNC(=O)CCC(=O)NC[C@@H](CC(=O)O)CC(C)C)CC(=O)O 26566612 KLQABUTUVOFCMJ-IYBDPMFKSA-N 400.516 2.273 0 1 HEAF O=C(Nc1ccncc1)Nc1nc2nn(CCCO)cc2c2nc(-c3ccco3)nn12 34636292 GFZYPXHAEKVIKQ-UHFFFAOYSA-N 419.405 2.155 0 1 HEAF Cc1cc([C@H]2CCCN2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 35860803 FAKQTIPQOZECBR-GOSISDBHSA-N 420.473 2.153 0 1 HEAF Cc1ncc(Cc2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 38653211 IOGGWTLVIZLGGZ-UHFFFAOYSA-N 423.324 2.097 0 1 HEAF in-vitro O=C(C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95903075 WARQVQDGSWZACN-MRKDIWJRSA-N 414.502 2.336 0 1 HEAF O=S1(=O)[C@H]2C[C@@H]3C=C[C@@]2(O3)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(F)c1 169304904 UUMZUMUITWEZGE-WIYBCGNWSA-N 415.486 2.409 0 1 HEAF O=C1[C@H]2[C@H]3CC[C@@H]([C@H]4CC[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 195176163 PJULOFHLHHETAD-FITZOCOBSA-N 423.561 2.046 0 1 HEAF CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4cnccc4[nH]3)nc2)cn1 299872034 ZTHUGTHJUXQHNY-UHFFFAOYSA-N 424.486 2.498 0 1 HEAF CC[C@H](C)[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 504145812 XDJRPBOTYGEWOQ-KJAPFNSFSA-N 417.550 2.095 0 1 HEAF biogenic Oc1nc(S)nc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc12 586970263 VTWWCFOGHNGDDP-UHFFFAOYSA-N 402.417 2.418 0 1 HEAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438478 PJPDYEYKHIPDMY-NXMSCROESA-N 421.449 2.403 0 1 HEAF COc1cccc(CCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587930461 GHIUSBFKZFMOPY-UHFFFAOYSA-N 408.502 2.107 0 1 HEAF Cc1cc(-c2nc3cnc(N4CCOCC4)cc3n2Cc2ccccn2)cn(C)c1=O 1772639019 VYLGOGDDAZEBIK-UHFFFAOYSA-N 416.485 2.385 0 1 HEAF O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(I)c1 1857576089 SXDDHWQWVZNRNX-UHFFFAOYSA-N 407.016 2.080 0 1 HEAF CC1=C[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)CCC(=O)[C@H](O)CC1 1857745595 MDNVJNHIHGAMFS-FFJWETHJSA-N 417.546 2.338 0 1 HEAF CCCCC[C@@H]1OC(=O)C[C@H](O)[C@H](O)C=C[C@H](O)[C@H]1OC(=O)C(C)=C[C@@H](C)CC 2356718016 IRLIXJLJAAXRFK-IFKPNGQCSA-N 412.523 2.425 0 1 HEAF CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NC[C@@H]3CCCO3)nnc12 6803184 IMPJHKLKQPHNOY-INIZCTEOSA-N 411.506 2.318 0 3 HEAF O=C1c2ccccc2C(=O)N1CCCCNOCCCN1C(=O)c2ccccc2C1=O 1655135 KETZBHUJFPXVSO-UHFFFAOYSA-N 421.453 2.270 0 1 HEAF CC[C@H](C(=O)OC)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45300220 RDCOWBIDDUCJOO-CQSZACIVSA-N 416.405 2.247 0 1 HEAF O[C@H]1[C@H](O)CO[C@@H](n2cc(Cc3ccc4c(c3)OCO4)c3c(Cl)cccc32)[C@@H]1O 66105180 RHBLLHZODNVYOB-CGRMTHRGSA-N 417.845 2.226 0 1 HEAF NC(=S)c1cccc(CCN2COc3cc4c(cc3C2=O)O[C@@H]2CCCN2C4=O)c1 72173535 OFAVZTDSLKMNMV-LJQANCHMSA-N 423.494 2.310 0 1 HEAF CCOP(=O)(OCC)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1 95558595 MBMGJEBUEPROBR-GVDBMIGSSA-N 418.475 2.470 0 1 HEAF NC(=O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1 95596946 HOUBXWJWOSJSNK-UHFFFAOYSA-N 402.458 2.168 0 1 HEAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1cccnc1 95893978 VNGFZZCDIUWCLD-SQGPQFPESA-N 419.403 2.279 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccccc3)[C@@H]2N1C(=O)CC 100140381 VFCIBLMUINTQLA-FDORZIDHSA-N 421.497 2.420 0 1 HEAF CN(C)C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701755 OASPTBHKCOYSJD-UHFFFAOYSA-N 404.434 2.237 0 1 HEAF CC(=O)N1CCC(CO[C@@H]2CNCC[C@H]2Nc2nccc3cc(C)c(O)nc23)CC1 473090254 NOXKCTGIFJTLBM-RTBURBONSA-N 413.522 2.061 0 1 HEAF CN(C)S(=O)(=O)c1ccc2nc(CCNC(=O)OCc3ccccc3)[nH]c2c1 587228276 LXDIQCIAKXLQJX-UHFFFAOYSA-N 402.476 2.282 0 1 HEAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc3c(=O)n(C)c(=O)n(C)c3n1C)CC2=O 587474994 JMHPFCZTEPXGPI-JOCHJYFZSA-N 411.458 2.114 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587764179 OSEOOQVMHNUXRZ-MGNBDDOMSA-N 424.270 2.497 0 1 HEAF Nc1ncc(-c2cc(N3C[C@H]4COC[C@H]4C3)nc(N3CCC3)n2)cc1OC(F)F 653758391 RQRYGHOHJAZICZ-BETUJISGSA-N 404.421 2.015 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 4057100 MJPYLTDWDGPCEF-VZJWBNGJSA-N 413.905 2.186 0 1 HEAF Nc1nc(N)c2nc(COC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)cnc2n1 13474466 WBMRUXMHJGIROZ-UHFFFAOYSA-N 404.312 2.122 0 1 HEAF CCNS(=O)(=O)Oc1c(I)cc(C(C)(C)C)cc1CN 27855816 UAVXIGHDYRKSDP-UHFFFAOYSA-N 412.293 2.281 0 1 HEAF C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCc2ccccc2[C@H]1C(=O)O 36222713 ZQEUYWFUMYARGJ-XPGWFJOJSA-N 410.470 2.261 0 1 HEAF COCCn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205674 HPAVSMSYGYLFNW-IAGOWNOFSA-N 400.479 2.186 0 1 HEAF CC1=C[C@@H]2/C=C(/C)CC[C@H](O)[C@H](O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 169292947 PLGNVFSTPJUFKJ-RQWQHHSDSA-N 419.562 2.128 0 1 HEAF Cc1cc(C)nc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2ccnn2)n1 473171346 TURNNGBTELMLKY-ZHALLVOQSA-N 419.489 2.450 0 1 HEAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4ncnc(N)c4[nH]3)cc2)cc1 586945097 VWZUCTYLDPCGGX-UHFFFAOYSA-N 422.470 2.283 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581853 JHMNQSPNOXCSAE-WTBBCNCBSA-N 411.410 2.134 0 1 HEAF COc1cc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc2ccccc12 1772597725 HJAQPTVMFZSJNA-UHFFFAOYSA-N 411.439 2.203 0 1 HEAF COc1nn(-c2cncnc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1911573915 HAEUVTGIXNPVHV-UHFFFAOYSA-N 405.422 2.158 0 1 HEAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1CCCn1ccnc1 199231524 KXIUAMWZTDLRAF-HXUWFJFHSA-N 416.503 2.017 0 3 HEAF N=C(N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)c2ccc(F)c(F)c2)cc1 13741896 SIHIZXVYORYADA-INIZCTEOSA-N 418.400 2.300 0 1 HEAF COCCOCCN(CCOC)[C@@H](C)c1cc2cc(S(N)(=O)=O)sc2s1 13822174 NVVMIJKZKRMIRY-LBPRGKRZSA-N 422.594 2.283 0 1 HEAF CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1 34806451 NIKKNJOVUYAOTG-UHFFFAOYSA-N 405.502 2.196 0 1 HEAF Cn1nnnc1Sc1ncnc2scc(-c3ccc(S(C)(=O)=O)cc3)c12 36380195 WYJDWJVHRNUYKF-UHFFFAOYSA-N 404.502 2.437 0 1 HEAF O=c1c(O)c(-c2nc(Cc3ccc(F)cc3)no2)nc2ccc(N3CCOCC3)cn12 64448344 LMFXUCGWPKVUKM-UHFFFAOYSA-N 423.404 2.017 0 1 HEAF CC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2cccc(F)c2)cc1 72172125 DMLYDMCQUBFLRS-UHFFFAOYSA-N 407.405 2.187 0 1 HEAF O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2ccc(Br)cc2)N1 95581206 SWLNJIXSKMKTID-ZJUUUORDSA-N 422.220 2.249 0 1 HEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95900938 RVCZJXOSFIZTQF-JXYHXMIBSA-N 414.502 2.336 0 1 HEAF COc1cc(F)cc(F)c1[C@@H]1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1 116773052 LEYZUXURDTVCLP-KRWDZBQOSA-N 413.428 2.280 0 1 HEAF O=C(NC[C@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1)[C@H]1COc2ncccc21 205626963 XXWWSCLZNBOIMM-JKSUJKDBSA-N 422.407 2.161 0 1 HEAF O=C1CN(C(=O)c2cccc(Nc3ncc(-c4ccc5c(c4)OCO5)cn3)c2)CCN1 230563452 RHVGGSCMGUZFMG-UHFFFAOYSA-N 417.425 2.188 0 1 HEAF CS(=O)(=O)Nc1ccc(-c2csc(-c3cccc(S(N)(=O)=O)c3)n2)cc1 587923703 GBQDYHRRAAXLFL-UHFFFAOYSA-N 409.514 2.496 0 1 HEAF C[C@@H]1N[C@H](SCC(=O)Nc2cccc(C(=O)O)c2)NC(=O)[C@@H]1Cc1ccccc1 618016720 CWZKCZFKHPDRNS-IFCGJNOESA-N 413.499 2.307 0 1 HEAF N[C@@H](CCCCN1[C@H](CO)CC[C@@H]1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21)C(=O)O 963111853 RRORQUBDLOZSOJ-OCFWJZSCSA-N 419.541 2.295 0 1 HEAF COc1ccc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)cn1 1857547885 JHYYACZPIDQLOL-QGZVFWFLSA-N 411.384 2.289 0 1 HEAF O=C(C(=O)N1CCC(CNS(=O)(=O)Cc2ccccc2)CC1)c1cccs1 199719184 CUUGULLCTZDYOU-UHFFFAOYSA-N 406.529 2.289 0 3 HEAF C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccccc3)[C@H]12 13527884 UWDMGAOBBUNQJH-UDTPNQRGSA-N 424.501 2.067 0 1 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccccc2)C1 20215932 PUANHMPDLPHXFD-RDTXWAMCSA-N 404.536 2.315 0 1 HEAF C[C@@H](C(=O)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1 27555487 NAUHGGACLDPEFJ-SNVBAGLBSA-N 402.248 2.399 0 1 HEAF CCC(C)(C)Nc1nc(NCCO)nc2c(NC(C)(C)CC)nc(NCCO)nc12 28710665 LAJWGPFDBYCMBC-UHFFFAOYSA-N 420.562 2.429 0 1 HEAF O=C(NCc1ccccc1)N[C@@H]1CO[C@H]2[C@@H](n3cc(-c4ccccc4)nn3)CO[C@@H]21 36364462 TUPBJQYBOAYXNM-MHTWAQMVSA-N 405.458 2.152 0 1 HEAF biogenic CCOC(=O)C1=C(N)Oc2ccc(-c3ccccc3)cc2[C@@H]1CC(=O)N1CCNCC1 43011064 HKYPJUIYTOXQDB-IBGZPJMESA-N 421.497 2.385 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)cc2)[C@@H]2CCCCN2)sc1CCO 84758290 YWQKDUVWKFLSQD-RDJZCZTQSA-N 420.510 2.064 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)cc2)[C@H]2CCCCN2)sc1CCO 84758291 YWQKDUVWKFLSQD-NVXWUHKLSA-N 420.510 2.064 0 1 HEAF COCc1cccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCNCC3)c2)c1 95578946 WWBWBEHDTQUBQY-UHFFFAOYSA-N 405.520 2.076 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)NC[C@H](C)[C@@H](OC)CN(C)C2=O 95688421 AQVJCVRFMZPTMV-DOXZYTNZSA-N 406.527 2.312 0 1 HEAF O=C(c1ccccc1F)N1C[C@H]2O[C@@H](CNS(=O)(=O)c3ccccc3)CC[C@H]21 95797473 FSHQULKONRCQCF-NIKGAXFTSA-N 404.463 2.176 0 1 HEAF O=C1[C@H]2[C@@H]3CC[C@H]([C@H]4CC[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 169365960 PJULOFHLHHETAD-WCAYHLDQSA-N 423.561 2.046 0 1 HEAF CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21Cc2cnncc2C1 205940363 WZOJNUIGFJBGMK-VWLOTQADSA-N 420.476 2.339 0 1 HEAF CCCc1c(O)ccc2c1O[C@](C)(c1cc3c(=O)n(C)c(=O)n(C)c3n1C)CC2=O 587474995 JMHPFCZTEPXGPI-QFIPXVFZSA-N 411.458 2.114 0 1 HEAF COC(=O)c1nnn(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OC 587517098 HAZICPVNSXVXCU-NRFANRHFSA-N 413.430 2.154 0 1 HEAF Cc1ccc(C(C)C)cc1OC(=O)CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O 1857554541 JNWIMNZRDPBVNX-INIZCTEOSA-N 420.510 2.027 0 1 HEAF CC1=C[C@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356842680 MXCSJHLXHNFKKC-HBMCJLEFSA-N 422.614 2.387 0 1 HEAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NCC4CCCCC4)CO[C@@H]32)cc1 36365748 SWGNRLIMILJWDL-DOIPELPJSA-N 412.538 2.283 0 1 HEAF biogenic CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3OCCN3CCOCC3)nc12 40395257 DHNHXAUERSTPRA-JKSUJKDBSA-N 403.527 2.220 0 1 HEAF CC(=O)Nc1ccc2c(c1)/C(=C/Nc1ccc(N3CCN(C)CC3)cc1)C(=O)NC2=O 45498187 YYYQZZNHWDXLMW-STZFKDTASA-N 419.485 2.120 0 1 HEAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2CC1CC1 95879968 WIXSMSOFXXIQRR-YJMBLLCNSA-N 411.546 2.268 0 1 HEAF O=C(C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1 95903403 IHBMFOVJFIORJJ-SLFFLAALSA-N 421.513 2.372 0 1 HEAF C[C@@H]1Cc2c(cccc2C(F)(F)F)N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 147061030 UXFONSDTPCWHSS-GFCCVEGCSA-N 422.407 2.146 0 1 HEAF CCO[C@H]1CC[C@@H]2CCCC[C@@H]2[C@H]1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 169292753 KYJDIEHLKHQFIJ-HBMVKAIRSA-N 424.563 2.240 0 1 HEAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cnccc3[nH]2)C(C)C)cc1 586936102 HENSZUYBXAWZEC-SFHVURJKSA-N 401.492 2.270 0 1 HEAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1noc(Cc2ccccc2)n1 1772656024 NBOLFMVBIZMHBG-GUTXKFCHSA-N 410.434 2.330 0 1 HEAF O=C(NCc1ccc(F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 15944006 OHOVJBWJMHLXRN-HNNXBMFYSA-N 420.491 2.300 0 3 HEAF O=C(CCN1CCCCO1)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1 55060864 VLHUOZFADHGPQI-NRFANRHFSA-N 404.530 2.356 0 3 HEAF Cc1ccc(S(=O)(=O)Nc2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)cc1 28963414 ZNXFOCHCAYHGRD-UHFFFAOYSA-N 408.505 2.314 0 1 HEAF CNC(=O)c1cccc(O[C@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c1C 45289711 PBFRIJWIQVDNNX-SJLPKXTDSA-N 423.513 2.495 0 1 HEAF COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CN1C 169356832 OGHSNMMKZUJAGI-DAESXHAQSA-N 411.845 2.247 0 1 HEAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)CC1 586954953 BPJCJYSKNDTWAX-UHFFFAOYSA-N 423.514 2.015 0 1 HEAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963552177 ONRKJULUTVQCKP-KKSFZXQISA-N 401.484 2.419 0 1 HEAF CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3F)cnc2N)CC1 1772578852 CKQYXXGKHKORSG-UHFFFAOYSA-N 422.468 2.225 0 1 HEAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4ccc(OC)nc4)C[C@@H]3F)[nH]c2c1 2356299339 GPPMURVZAMFHQZ-MAUKXSAKSA-N 414.437 2.492 0 1 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccccc2)CC1 5005332 LIUGYQKOHJGAPC-CQSZACIVSA-N 404.536 2.315 0 3 HEAF O=C(NCC1CCN(C(=O)C(=O)c2cccs2)CC1)c1ccc2c(c1)OCO2 199720735 XNHVFIBUQNGKRN-UHFFFAOYSA-N 400.456 2.328 0 3 HEAF COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccccc3)c2=O)cc1 4238471 MOGPRSMSEDMCRT-UHFFFAOYSA-N 414.469 2.261 0 1 HEAF Cn1nc(C(F)(F)F)cc1[C@@H](O)Cc1ccc(S(=O)(=O)N2CCCC2)cc1 28958535 NTVFEVRTUMKQIB-HNNXBMFYSA-N 403.426 2.500 0 1 HEAF COC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccc(Cl)cc2)cc1 29468631 IZROMESWDCEEFM-MRXNPFEDSA-N 409.866 2.300 0 1 HEAF O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccccc2)C[C@H]1CN1CCCC1 40429294 KZHRZTVHTLFULO-HXUWFJFHSA-N 420.513 2.408 0 1 HEAF O[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@@H]1O 40956058 YPCLFHBYRDLMJY-AXAPSJFSSA-N 422.308 2.168 0 1 HEAF CCOC(=O)[C@@H]1Cc2ccccc2CN1Cc1cc(C(=O)O)c(=O)n2ccccc12 66066456 HUXMBTUWOTWSIL-FQEVSTJZSA-N 406.438 2.488 0 1 HEAF C=CC(=O)NC1CN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1 95578305 VKWMOVSIMRQHLJ-UHFFFAOYSA-N 415.471 2.110 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NCCC)O2 95711130 RQDUJLIACPKPIX-FGZOFKMGSA-N 418.538 2.386 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]32)n1 145497562 AIJWSTPDSILCOZ-HNAYVOBHSA-N 407.453 2.164 0 1 HEAF O=C(NC[C@@H]1CCCO1)C1CN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166325776 KKIPJIBGPLUQMY-NRFANRHFSA-N 421.501 2.361 0 1 HEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@@H](SCCO)[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 169358742 UHFHSHZVBZPCAR-QIRPCZCFSA-N 415.555 2.418 0 1 HEAF COC(=O)CN1CCC2(CC1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963195518 LWZXREMAENKLBR-AWEZNQCLSA-N 420.815 2.422 0 1 HEAF CN1C[C@H](CN[C@@H]2CN3CCN4CCC[C@@H]4[C@H]3O2)C=C2c3cccc4[nH]cc(c34)C[C@H]21 2356347970 UDPQLCFGLBGHDF-OWGJVPRRSA-N 419.573 2.090 0 1 HEAF CCn1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 5042380 OUANRCJZQKQHEN-GJZGRUSLSA-N 419.547 2.390 0 3 HEAF CCCCNC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cnccn1 4548062 GJEHOYMNPXNKBL-ICSRJNTNSA-N 412.490 2.201 0 1 HEAF COc1ccccc1COCCNCCNS(=O)(=O)c1cccc2cnccc12 14958033 DVPFPWDSYLGFQL-UHFFFAOYSA-N 415.515 2.328 0 1 HEAF O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1 42888640 IEMAPJFWPQVOQO-UHFFFAOYSA-N 407.426 2.023 0 1 HEAF CC(C)(O)CNc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CC2)n1 101584541 RAEOZLURXVVRLY-NMXXKBFLSA-N 400.523 2.206 0 1 HEAF O=C1C[C@@H](c2ccccc2)NCCCCN2C[C@H](CN1)[C@@H]([C@@H](O)c1ccccc1)C2=O 105426871 SHBCCFGHZDXOET-WMIMKTLMSA-N 421.541 2.426 0 1 HEAF CC(C)(C)C(=O)N1C[C@@H]2CCN(C(=O)C[C@@H](N)Cc3cc(F)c(F)cc3F)[C@@H]2C1 169703973 FAWFCXIXFONRRV-XAYKYTGQSA-N 411.468 2.469 0 1 HEAF COC(=O)CCn1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cn1 962668163 OMOAVQCNCYSJDH-KNQAVFIVSA-N 408.458 2.182 0 1 HEAF Cc1sc(CCNCCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccn1 1857599788 JZYPUDRSOTYKNN-UHFFFAOYSA-N 421.530 2.423 0 1 HEAF CC(C)=C1NC(=O)[C@H](C[C@@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O 2356795304 LUDWRJUIKAQILK-SBUREZEXSA-N 416.437 2.048 0 1 HEAF CC1=C[C@@H]2[C@@H]3C(C)=CC[C@H](O)[C@H](O)C[C@@H]3C(=O)O[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@@H]1C 2356825942 HGTZECQHPGDRBK-CPLFBNEESA-N 417.546 2.349 0 1 HEAF CCCNC(=O)[C@@H](Cc1ccc(I)cc1)NC(=O)C1CC1 36389077 BBGYOXQNWVBIRA-CQSZACIVSA-N 400.260 2.255 0 3 HEAF CC(C)C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 15957256 DGUQGALTZZPLJP-RTBURBONSA-N 423.469 2.089 0 1 HEAF biogenic Cc1cc2nc([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C 17427103 YFQSCBVWSATFFE-UAFMIMERSA-N 410.474 2.162 0 1 HEAF CCOCOCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27986714 GBYYUYBZZWBZIP-QHCPKHFHSA-N 422.437 2.070 0 1 HEAF C/C=C\C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28092444 OSLWHOALCCNLIC-DIFCAVELSA-N 418.563 2.495 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)[S@@](c1cccc(Br)c1)=NS2(=O)=O 73156552 POTNWSQAUAOCHG-FQEVSTJZSA-N 421.319 2.019 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](CO)CSCNC(C)=O)cs1 82071063 PIEMOSDNIYFHNZ-ZDUSSCGKSA-N 409.533 2.126 0 1 HEAF Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c(N)n1 84634939 GBJKAVZJDAJVMO-UHFFFAOYSA-N 415.461 2.226 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95679703 VYEKVXCASKVJOQ-AVYPCKFXSA-N 403.523 2.471 0 1 HEAF CC(C)(CO)Nc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CC2)n1 101584555 SVMWDEJSOCLPLW-KCHAWTLHSA-N 400.523 2.206 0 1 HEAF COc1cccc(OC)c1O[C@@H]1CC[C@@H](NC[C@H]2COc3ccccc3O2)[C@@H]1O 169362559 RYFUCNGARHQDEH-WFIKIKRESA-N 401.459 2.404 0 1 HEAF COC1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)CC1 261153477 PKPFNPHDHKBHHB-WKILWMFISA-N 421.567 2.394 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(=O)(=O)N3CCN(C)CC3)cc1)O2 587409624 NBLKOJIXMNMJRI-HXUWFJFHSA-N 415.515 2.220 0 1 HEAF COC(=O)[C@@]12COC[C@@H](C[C@@]3(C1)N[C@H](C)Cc1cc(Br)c(F)cc13)N2 587800055 ZUJPGTYYJQVZJB-NXRIOMJESA-N 413.287 2.012 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(CCN(Cc3ccccc3)C[C@H]1C(=O)O)NCC2 962926384 BWRIQLNBGPYRQB-XUZZJYLKSA-N 407.514 2.336 0 1 HEAF CCOC(=O)COc1cc2c(cc1[C@H]1NC[C@H]3CC(=O)N(C)c4cccc1c43)OCO2 963039998 ZVVZOGOVOAAUFV-ZLOXQWCVSA-N 424.453 2.500 0 1 HEAF CCO[C@@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@@H]1OC(=O)c1ccccc1 2356760879 SDPCVZOIZUCYCO-IVAOSVALSA-N 412.438 2.136 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@@H]3CCCN32)cc1 13281172 GJYCQHGTXMVIBG-NMLBUPMWSA-N 406.461 2.430 0 1 HEAF COc1cccc(NC(=O)N2CCN3C(=O)[C@@H](CC4CCCCC4)NC(=O)[C@@H]3C2)c1 25411977 MKUUEGJWQZFOFN-MOPGFXCFSA-N 414.506 2.209 0 1 HEAF biogenic COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3OC)ON(C)[C@@H]2P(=O)(O)O)cc1 71330856 TZJSESNEHOJUFE-NZSAHSFTSA-N 407.359 2.420 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95679707 VYEKVXCASKVJOQ-SXGZJXTBSA-N 403.523 2.471 0 1 HEAF C[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21 169706830 NDAXECODAQNVCY-UKRRQHHQSA-N 405.462 2.242 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 195402883 UJZZXCPUMDIVQI-ULWYFIRJSA-N 408.498 2.161 0 1 HEAF Cn1cnc(C(=O)Nc2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)c1 219743992 QMADLQJVFFFNPV-FQEVSTJZSA-N 406.486 2.470 0 1 HEAF CCOC(=O)[C@@H]1ON2O[C@@H](O[C@@H]3CCCC[C@H]3c3ccccc3)C[C@H]3OC(=O)[C@@H]1[C@@H]32 299816124 RWVCVKODZYXWHH-PIQGRLPUSA-N 417.458 2.480 0 1 HEAF CCOC(=O)[C@H](NC(C)=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758592 YMFMPHMDUQUMGJ-WIVTXXNASA-N 401.276 2.405 0 1 HEAF CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)nc2)cn1 1772632949 VBSOLZBVHOUMEF-UHFFFAOYSA-N 424.486 2.270 0 1 HEAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3nc(C4CC4)no3)CC2)N1 1857577870 OWJFDOWQHHOFPY-MRXNPFEDSA-N 412.372 2.146 0 1 HEAF C[C@@H](Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1cccnc1 1857603970 ASWQTSMREMJEEG-GFCCVEGCSA-N 420.458 2.487 0 1 HEAF CC(=O)Nc1ccccc1O[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 1857655078 QTIZYCIVKIAREI-AWEZNQCLSA-N 404.444 2.216 0 1 HEAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@H]2[C@@H]1C 2356313512 GDBIZSVVRVBMJM-RCPBRWFASA-N 420.550 2.486 0 1 HEAF COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)c1 13150428 YCEWSESOGHHNAW-CALCHBBNSA-N 423.579 2.246 0 3 HEAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CN 5534969 MZUFZTCGDNWFOJ-HTILLRJPSA-N 403.519 2.320 0 1 HEAF biogenic Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@@]12O 14681071 ABFOJGYAILKEJB-OECWEMKESA-N 418.486 2.172 0 1 HEAF endogenous,in-man COC(=O)/C=C/C=C/CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 27619612 GCCKNFGSOJDQQX-PJZWIGEGSA-N 402.487 2.406 0 1 HEAF O=C(C[C@H]1CCCCN1c1ccnc(-n2ccnc2)n1)N=c1[nH]c2ccccc2[nH]1 36089233 KKOHDWOUQQFWIP-OAHLLOKOSA-N 402.462 2.348 0 1 HEAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(N)=O)cc12)C(=O)O 40423408 OUNOAPVJMCBRTF-INIZCTEOSA-N 405.432 2.464 0 1 HEAF Cc1cccc([C@@H](CO)NC(=O)C2=NC=C(c3nc(N[C@@H]4CCOC4)ncc3C)C2)c1 87613026 SFCUUAMNTZTTAN-UYAOXDASSA-N 421.501 2.330 0 1 HEAF O=S(=O)(C[C@]12[C@H]3[C@@H]4[C@@H]5[C@H]1[C@H]2[C@@](Br)([C@@H]34)C51OCCO1)c1ccccc1 195440061 LPJIMKSTCPWMPF-HOIQLOGISA-N 409.301 2.089 0 1 HEAF NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1 1857555791 XKTZOOMGVTZBGC-CQSZACIVSA-N 411.409 2.474 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)NCc2ccccc2)CC[C@]1(C)O 2356289046 OROKVWSEWZVETB-SBHAEUEKSA-N 417.531 2.287 0 1 HEAF CCNC(=O)NC[C@@H]1O[C@H](Cc2cc(CN(C)Cc3ccccc3)on2)CC[C@H]1O 2356682694 QHMWPJIUIBKBLC-TYPHKJRUSA-N 416.522 2.077 0 1 HEAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2cccs2)c1 61908131 MSGHZBPCMXXAPA-GOSISDBHSA-N 410.492 2.234 0 3 HEAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)[C@@H]2CCCO2)O3)cc1 12039678 GDUFQHPPWLBCHA-XLIONFOSSA-N 401.484 2.356 0 1 HEAF C[C@@H]1OC(=O)c2c(O)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(Cl)c2[C@H]1O 34317657 BCZIFDALJWPHTK-LUFJJVMOSA-N 419.817 2.064 0 1 HEAF biogenic CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CCN1CCN(C2CCCCC2)CC1 84723770 QDOIYHZOXAUNKC-JOCHJYFZSA-N 412.578 2.373 0 1 HEAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C 95716886 RKZAWSNVBKVBTN-TWOQFEAHSA-N 419.547 2.079 0 1 HEAF COc1ncccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2 147468726 GEZQWAHRDCWJML-UHFFFAOYSA-N 403.489 2.324 0 1 HEAF COc1ccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2n1 586945539 ITPLTTCSPKQWTE-CYBMUJFWSA-N 402.476 2.399 0 1 HEAF CNS(=O)(=O)c1ccc(CCc2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc1 586946096 GMUKICWUUDIHOY-UHFFFAOYSA-N 403.460 2.051 0 1 HEAF CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4546611 PIYKBADKSQEHHA-ROUUACIJSA-N 415.490 2.158 0 1 HEAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1cnccn1 4548071 GJEHOYMNPXNKBL-QUCCMNQESA-N 412.490 2.201 0 1 HEAF CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)O)C(N)=N2)C1CCCCC1 49799635 KSWNHSRQRMGRMI-UHFFFAOYSA-N 402.495 2.483 0 1 HEAF CO[C@@]12C[C@H]3[C@@H](CC[C@]4(O)[C@]3(C)[C@@H](OC(C)=O)CC[C@]4(C)CO)[C@@H](C)C1=CC(=O)O2 203393697 QMDBCTVCXFOMKQ-DKVZFLDVSA-N 422.518 2.340 0 1 HEAF NC(=O)c1cnn2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cnc12 587584471 AJUBTXDXXWLVDJ-APWZRJJASA-N 402.366 2.237 0 1 HEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccnc2)C[C@H]1c1cccs1 1772603463 LRXZLZPEQNZGHM-KRWDZBQOSA-N 405.545 2.358 0 1 HEAF O=C(O)CCN(Cc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)c(C(=O)O)c1 1772608397 PSNMMFMOTLAMJQ-UHFFFAOYSA-N 401.371 2.258 0 1 HEAF O=C(O)c1cnn(-c2nc3cnn(Cc4ccc(Cl)c(Cl)c4)c3c(=O)[nH]2)c1 1911579423 ZYYRVPYPGMPICF-UHFFFAOYSA-N 405.201 2.359 0 1 HEAF COc1ccc(C)cc1NC(=O)COC(=O)CCc1nc(=O)c2ccccc2n1C 3301510 PJPXTKTVNIZUFK-UHFFFAOYSA-N 409.442 2.365 0 3 HEAF OC[C@@H]1CN(Cc2cccs2)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1 61896051 JZNWENNFZCERHM-GOEBONIOSA-N 400.508 2.244 0 3 HEAF C=C(C)C(=O)O[C@@H]1C[C@H](C)C2=CC(=O)[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 15158952 QGSLMVGRLUHZPH-UYWYVWFRSA-N 402.399 2.056 0 1 HEAF biogenic Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3cccnc3)sc12 38451705 PDVLAYRROWUZQJ-UHFFFAOYSA-N 406.467 2.204 0 1 HEAF Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1 40940497 ZRDGRMBWTYNOHB-UHFFFAOYSA-N 419.528 2.394 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)OC 95879655 ZEZLQZWHKNMMQP-IZBJGVDFSA-N 400.450 2.201 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4ccc(OC)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)OC 95880463 QCAFTCFAVBKQCK-RMVXJAJNSA-N 412.486 2.071 0 1 HEAF CCn1c(-c2nonc2N)nc2c([C@@H](C)O)ncc(O[C@H](CN)c3ccccc3)c21 230563002 VBEHZANSZDTNPG-DGCLKSJQSA-N 409.450 2.216 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC=Cn3c2ncc(C(=O)O)c3=O)N1 587793997 SGNPRXBKPIOTJO-NIVTXAMTSA-N 420.238 2.495 0 1 HEAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](Cn2cncn2)(C2(Cl)CC2)N1 962963895 IYHNAKZGJUXKSR-BDJLRTHQSA-N 403.216 2.476 0 1 HEAF Cc1nn(C)cc1C(=O)Nc1csc([C@]23CO[C@@H](C)C[C@H]2CSC(=N)N3)n1 1772578657 AMFCYNCVUSEZKE-NSTVUXKKSA-N 406.537 2.329 0 1 HEAF O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccs1 95598507 PKRRYXSUEFTFNH-DLBZAZTESA-N 412.515 2.055 0 3 HEAF Cc1ccc(S(=O)(=O)C2(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2)cc1 2467297 PCIDTROKYRBWLX-SJORKVTESA-N 412.511 2.109 0 1 HEAF COc1cc2ncc(NC3CCC(C(=O)N4CCN(C)CC4)CC3)nc2cc1OC 13538851 AZUISCSNVPLGBW-UHFFFAOYSA-N 413.522 2.392 0 1 HEAF N=C(N)c1ccc2oc(C(=O)NCCC(=O)N[C@H](CC(=O)O)c3ccccc3)cc2c1 13776136 ROHIWLMIZZHECP-MRXNPFEDSA-N 422.441 2.169 0 1 HEAF CC[C@@H]1CN(C(=O)Nc2cccc(OC)c2)CC[C@@H]1CC(=O)NCCNC(C)=O 25429451 YVPABNPGEDPAAD-IAGOWNOFSA-N 404.511 2.218 0 1 HEAF biogenic C[C@@H]1O[C@H](CNO)C(=S)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C 33854783 WRTVMPQUJJYFOB-GDZNZVCISA-N 423.516 2.347 0 1 HEAF in-vivo N[C@@H]1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1 40936169 ZIMSQSWLTQZZMV-TZIWHRDSSA-N 413.543 2.456 0 1 HEAF COc1ccccc1-n1c(-c2cccc(O)c2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 45244956 JESJFXPQVJLKGX-UHFFFAOYSA-N 417.425 2.355 0 1 HEAF NC(=O)c1ccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)cc1 64448119 RPSVAJWULGQWLL-UHFFFAOYSA-N 412.405 2.234 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)NC2CCCCCC2)[C@H]2CCCCN2)sc1CO 84758155 JDLBCWPFERUHIE-NVXWUHKLSA-N 408.568 2.082 0 1 HEAF CS[C@@H]1C(=O)N(C)[C@](Cc2ccc(OC/C=C(\C)CO)cc2)(SC)C(=O)N1C 85592868 LAPJSFKZTWJPRA-LQFRORHJSA-N 424.588 2.225 0 1 HEAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1ccco1 100282519 MVQFQNOUKRHRKK-ROUUACIJSA-N 416.861 2.217 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc(C)c1C 116824752 KRGGALGHGROXOM-CALCHBBNSA-N 421.480 2.330 0 1 HEAF CCCSc1nc(N2CCN(Cc3ccccc3)CC2)c2nnn(CCO)c2n1 1772605386 BDOBNZGBWQZYPZ-UHFFFAOYSA-N 413.551 2.038 0 1 HEAF CN1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)c2ccc(C(F)(F)F)cc2)CC1 2356298294 OPURDJSLFFTBCW-NSHGMRRFSA-N 424.511 2.393 0 1 HEAF Cc1ccc(C(=O)O[C@@]23OC[C@]4(C)[C@@]2(C)C(=O)C[C@]2([C@@H](C)CC[C@]24O)[C@@H]3O)cc1 2356405560 XFZSLLIRVPGWPD-GMWXDVKZSA-N 400.471 2.386 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)C(=O)[C@@H]2C[C@]2(C)[C@@H](O)[C@@H]2CC=CC(=O)O2)cc1 2356522122 WZOMXUQYZDCACH-CIVOIABLSA-N 414.454 2.468 0 1 HEAF O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(Cl)c(Cl)c1 13651433 BXFMABBKODHGOF-QGZVFWFLSA-N 411.266 2.440 0 1 HEAF O=C1N[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2C(=O)N1Cc1ccccc1 25411908 AZJPYUVAFJOWHD-DLBZAZTESA-N 419.890 2.224 0 1 HEAF biogenic CCCC[C@@H](CNC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(CC(=O)O)CC1 26187294 OSKALLQHVWLNGW-SFHVURJKSA-N 416.522 2.220 0 1 HEAF Cc1cc([C@H]2CCCN2C(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 35901748 NANWRBYQJLRLCC-GOSISDBHSA-N 420.473 2.153 0 1 HEAF CC(C)NC(=O)CC[C@@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NC(C)C 49049332 KPVSGOYPCJYFCS-GOSISDBHSA-N 419.547 2.316 0 1 HEAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCC2CCN(C)CC2)nc1 73293105 ZLYXHAOYNACFLW-UHFFFAOYSA-N 406.556 2.377 0 1 HEAF CN(C)C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 95579677 NJOKFSSRVZAHBG-UHFFFAOYSA-N 406.450 2.180 0 1 HEAF CCC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21 95893707 PYQVBIPZUQPAPQ-NLWGTHIKSA-N 404.463 2.100 0 1 HEAF COc1ccc2nc(Nc3ncccc3C(=O)N3CCN(CCO)CC3)sc2c1 103284534 OEBSRPFPPUXRNB-UHFFFAOYSA-N 413.503 2.194 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4cccc(F)c4)C(=O)[C@@H]3[C@H]3CCCN32)cc1 141165334 RSRBEFAXRWZFBV-WTGUMLROSA-N 406.461 2.430 0 1 HEAF COC(=O)CCS[C@@H]1CC(=O)O[C@@H](C)CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O 253791652 SYPXNEIGAFLQEJ-RBGCFLLDSA-N 400.537 2.461 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@@H](NC(=O)[C@H](N)CC(=O)O)c1cccs1 253859973 MHIFJQGGWYMHDA-NGXXSJPMSA-N 408.520 2.465 0 1 HEAF Cc1c(OS(=O)(=O)O)cn2ncnc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12 299854453 ZEGQFEHYNYZMTO-UHFFFAOYSA-N 422.350 2.330 0 1 HEAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C(N)=O)cc2[nH]1 586935966 KPVHKHKOLBVBJJ-HNNXBMFYSA-N 404.517 2.435 0 1 HEAF COC(=O)c1cc(Cl)c2[nH]c([C@](C)(N)c3ccc(S(=O)(=O)O)cc3)nc2c1 586959572 RREQRUUFMMOORE-QGZVFWFLSA-N 409.851 2.472 0 1 HEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCCN1S(C)(=O)=O 587869194 DSDOOQWVCNJZPE-LBPRGKRZSA-N 418.397 2.037 0 1 HEAF CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)OC(C)(C)C)C(C)C 2356834266 KMRMSYHYOVGWCM-MAUKXSAKSA-N 414.543 2.487 0 1 HEAF O=C(C(=O)N1CCC(CNC(=O)[C@H]2COc3ccccc3O2)CC1)c1cccs1 199720885 GPOHVFGBVPCLLG-QGZVFWFLSA-N 414.483 2.126 0 3 HEAF O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1 27519377 SRXJKOWUSBFUNU-AWEZNQCLSA-N 418.452 2.172 0 1 HEAF CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO 34158607 SZENJCIOLUJFRS-DRSNIGMVSA-N 419.474 2.023 0 1 HEAF O=C(c1cnccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95871414 WOBVSMYLXYWOKY-QZNHQXDQSA-N 418.497 2.245 0 1 HEAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95887668 ZCDZHCWZNJFIKB-IDCJVQTKSA-N 417.333 2.239 0 1 HEAF Cc1c(NS(=O)(=O)c2ccc(-c3ccnc(N4CCNCC4)c3)cc2)cnn1C 117350377 KIUSFOHZLLWUSS-UHFFFAOYSA-N 412.519 2.001 0 1 HEAF C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(F)c(F)c1 201151196 RUDGVQKWPVNCMP-LLVKDONJSA-N 416.384 2.075 0 1 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ncc(Cl)cc2F)CC1 207299402 UZMYXJQCZNOLRL-UHFFFAOYSA-N 402.879 2.457 0 1 HEAF CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O 238760976 OAZWWLIYVVFMRD-JXRWWANWSA-N 420.458 2.462 0 1 HEAF C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 255191767 ABVKNZHLRVHZSO-FQKBKGCQSA-N 418.530 2.329 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(F)c(F)c(F)c3[nH]2)[C@@H](C)O)cc1 586934837 BHOVTFMOOKDDFZ-ANRSDYALSA-N 415.393 2.389 0 1 HEAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cccc(I)c2[nH]1 587205136 XYNFCPPXYCCJCN-LLVKDONJSA-N 414.247 2.246 0 1 HEAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587206625 NVEFNJHZBLPQAK-OAHLLOKOSA-N 419.415 2.252 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2ccn(C)n2)N[C@H](C)Cc2cc(Br)c(F)cc21 587765305 SLFNSGGYNBROMB-MGNBDDOMSA-N 424.270 2.497 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CC(N)=O)c1ccccc12 587766120 FMJMYCDXENCPJD-DGIBIBHMSA-N 418.266 2.198 0 1 HEAF O=C(O)CCNC(=O)c1cc(=O)c(C(=O)NC(c2ccccc2)c2ccccc2)c[nH]1 1857632336 BFIOODMVCGQUEZ-UHFFFAOYSA-N 419.437 2.099 0 1 HEAF CC=C(C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356457811 CNQMZHLRJUGPQV-YVCBRDFCSA-N 420.458 2.257 0 1 HEAF Cc1nc(NCCN2CCOCC2)c2nnn(Cc3c(F)cccc3Cl)c2n1 19240625 ICMCWRWDMMRAFI-UHFFFAOYSA-N 405.865 2.115 0 3 HEAF Cc1nc(N2CCC[C@@H](N[C@@H]3CCOC3)CC2)nc2cc(S(C)(=O)=O)ccc12 11999277 LGDIAKDSGGXJCQ-HZPDHXFCSA-N 404.536 2.079 0 1 HEAF CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c(O)c([C@@H](C)CO)c(O)c3C(=O)C(=O)[C@@H]2C1(C)C 14725066 WZANACUCNABDFY-NMHZGSIFSA-N 420.458 2.290 0 1 HEAF biogenic C#CCN(C)C(=O)C[C@@H]1c2nc(NC)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553219 MFPYIHGHSVPTPI-WFNPTORJSA-N 405.564 2.082 0 1 HEAF biogenic CC(=O)c1nnn(-c2cnn(CCc3ccccc3)c(=O)c2Br)c1C 103235307 KKZFZXVLLQLOII-UHFFFAOYSA-N 402.252 2.340 0 1 HEAF CNC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12 139151188 MZKHULNXFMYXHQ-UHFFFAOYSA-N 408.418 2.373 0 1 HEAF Cn1c(OC[C@H]2CCCN2C(=O)Oc2ccccc2)nc(-c2ccncn2)cc1=O 149419037 QQAQDBWNASHOAX-OAHLLOKOSA-N 407.430 2.280 0 1 HEAF CC(C)(C)OC(=O)NCCCC(=O)NCCSCc1csc(CC(=N)N)n1 169728510 XZROIKVIHQWZSR-UHFFFAOYSA-N 415.585 2.276 0 1 HEAF C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccs2)nc1)C(N)=O 199000333 DUSTYSBGUUACFO-KDOFPFPSSA-N 422.510 2.141 0 1 HEAF N[C@@H](CP(=O)(O)O)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586923003 OXXMNZKJMFYRNY-LURJTMIESA-N 404.079 2.402 0 1 HEAF O=c1c2cc(Br)c(Cl)cc2ncn1C[C@]1(O)C[C@@H]2NCCC[C@H]2O1 2356438072 QXDBONVVXKCYJW-LZWOXQAQSA-N 414.687 2.042 0 1 HEAF Cc1nn([C@H](C)C(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12 6944223 GLSODOVOLLDPPW-GOSISDBHSA-N 422.533 2.362 0 3 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)Cc1ccccc1Cl 61930793 SCCHFDQRUZQOAA-LJQANCHMSA-N 406.891 2.379 0 3 HEAF COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2cc1OC 40430568 LIDDHGJXWRAWTG-UHFFFAOYSA-N 421.453 2.352 0 1 HEAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCOCC2)nc1-c1ccco1 82142550 UQBGJGFTRBSIFF-UHFFFAOYSA-N 408.414 2.232 0 1 HEAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95887665 ZCDZHCWZNJFIKB-IHETXDGRSA-N 417.333 2.239 0 1 HEAF Cn1cccc1/C=C1\COCc2c1nc1c(c2-c2cccn2C)c(=O)n(C)c(=O)n1C 96923283 TZVVHULLBJCGDW-SDNWHVSQSA-N 417.469 2.047 0 1 HEAF CCCn1c(=O)n(-c2cnn(Cc3c(C)noc3C)c2)c(=O)n1Cc1ccccc1 115732242 WKKMURKEHWTYBV-UHFFFAOYSA-N 408.462 2.109 0 1 HEAF CC(C)(O)CCCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142847711 NSCFDDAIAZZOIZ-SFHVURJKSA-N 414.502 2.354 0 1 HEAF CCOP(=O)(OCC)[C@@H](O)C1=C(N(C)C)C(=O)N(c2ccc(F)cc2)C1=O 169348847 OKRCCEDEKPXQFP-QGZVFWFLSA-N 400.343 2.099 0 1 HEAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(O)nc(O)nc2[nH]1 586937927 SCUWXAIKONAZIX-LLVKDONJSA-N 423.520 2.154 0 1 HEAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(-n3cnnn3)cc2[nH]1 587183239 WYLWTUSKTSVYOT-SECBINFHSA-N 420.218 2.257 0 1 HEAF CN1C(=O)[C@@H](N2CCn3cc(Cc4ccccc4)nc3C2=O)COc2ccccc21 1772601411 JUALEUIYXKGCTF-IBGZPJMESA-N 402.454 2.354 0 1 HEAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn(-c3nccs3)c3ncc(F)cc13)C2 1772626726 VRBYIQKJZRNKLG-ZIAGYGMSSA-N 401.467 2.213 0 1 HEAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=C[C@@H]4CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@@H]1OC(C)=O 2356394700 GOSUIVNRFQNSRC-UIILEHNFSA-N 408.447 2.452 0 1 HEAF O=c1cc(CO)oc2cc3c(c(O)c12)C[C@H](O)[C@](CO)(CC=Cc1ccccc1)O3 2356446937 SRIBZZUJAFWVFS-NZQKXSOJSA-N 410.422 2.121 0 1 HEAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(-c4ccccc4)cn3)[C@H]2O)c1 2356704071 GWQGCWRNPRSUOD-CCSDVLNMSA-N 407.470 2.374 0 1 HEAF COCC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccccc4)cc3C(=O)N2C1 2356808830 AKLXYAXCDICQQK-YLJYHZDGSA-N 405.454 2.155 0 1 HEAF COc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4236978 MFKJSJRWWCAAET-XPOCYKELSA-N 405.535 2.248 0 1 HEAF biogenic CC1(C)C[C@]2(S(=O)(=O)c3ccccc3)ON1C[C@@H]2S(=O)(=O)c1ccccc1 5741696 WNKIKVQPEYSMBN-PKOBYXMFSA-N 407.513 2.429 0 1 HEAF O=C1C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(c3cccc(Oc4ccccc4)c3)C(=O)[C@H]12 8035996 PHEAPBDBIJTIRT-FLCGDVNSSA-N 421.449 2.305 0 1 HEAF CN(C)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1 27858280 SZIZDWGFPAWWST-NRFANRHFSA-N 411.527 2.276 0 1 HEAF COc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 29220279 FMJGZLFHGBFKTH-IWZUZTOOSA-N 422.330 2.041 0 1 HEAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(NC(=O)[C@@H](N)CO)c1 38395191 CQQXKCLLEWVOKO-KJPDOMRESA-N 402.447 2.150 0 1 HEAF CCC(CC)CNc1c2n(c(=O)n(CC(=O)OC)c1=O)C[C@H](Cc1ccccc1)N2 82205218 FRTWCIXAMLODLS-KRWDZBQOSA-N 414.506 2.068 0 1 HEAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95894229 NUVHVVVOAFHWJI-NUJGCVRESA-N 405.376 2.350 0 1 HEAF C=CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(I)cc2)C1 621478100 AJRKTTPVVXYTAQ-JTQLQIEISA-N 406.245 2.025 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC(F)F 653768951 HMQRRSCMHZQDPF-FFKWVLBGSA-N 416.432 2.298 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2cccnc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962762502 JGAWNJUOMKORRQ-BEFAXECRSA-N 406.360 2.369 0 1 HEAF Cc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)cn1 1772571378 RVLGYTRATZMUDO-DINDLPBHSA-N 404.521 2.385 0 1 HEAF O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCc2ccccc2C1 1857567603 WSZDBBVTLOHQSX-UHFFFAOYSA-N 407.518 2.115 0 1 HEAF COC(=O)[C@]1(C)N[C@H](c2ccc(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61959586 GJALTRVTOYMTFE-FZONSQQESA-N 408.454 2.169 0 3 HEAF COc1ccc(-c2noc(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1OC 6935941 ANDBAGWXLUJVLC-UHFFFAOYSA-N 404.448 2.056 0 1 HEAF CCCCOc1nc(N)c2nc(O)n(Cc3ccc(OC)c(CC(=O)OC)c3)c2n1 13984032 SZPGWKICZLFZKI-UHFFFAOYSA-N 415.450 2.065 0 1 HEAF CN(C[C@@H](O)CO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1 21289095 QSUNZQDMCQHQDO-CYBMUJFWSA-N 404.268 2.320 0 1 HEAF Cc1ncc([N+](=O)[O-])n1C[C@H](O)CSC(=S)N1CCN(c2ccccc2)CC1 39144025 GPSMDFWLIMFNAZ-INIZCTEOSA-N 421.548 2.301 0 1 HEAF O=C1NC(=O)[C@](CN2Cc3cc(OCC4CC4)ccc3C2=O)(c2ccc(F)cc2)N1 49071360 KYVWXXDKKKAVDB-QFIPXVFZSA-N 409.417 2.305 0 1 HEAF O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(-c4ccccc4)ccc3c2)[C@H]1C(=O)O 73386166 WMGWFXOUJQIMSL-VQTJNVASSA-N 404.422 2.459 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccccc2)O[C@@H]1CO 95904612 SSQYPZIBUMVVPD-IXDOHACOSA-N 402.451 2.350 0 1 HEAF CCCc1cc(O)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1 96940235 UQSDZUHDXPHIEP-UHFFFAOYSA-N 401.897 2.411 0 1 HEAF C[C@]1(c2ccc(-c3ccncc3)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963206663 QDFOQIJOHLOURR-SKPFHBQLSA-N 413.481 2.493 0 1 HEAF CCn1cc([C@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c2ccccc21 963218646 IRNBMNLKDBUAGN-SFYKDHMMSA-N 403.486 2.406 0 1 HEAF CC1(C)O[C@@]2([C@H]3C[C@@H](CC4=CN[C](N)C=C4)C[C@@H](CO)C3)CC[C@H]1[C@@](N)(CCO)C2 2356872638 NURRLMZSZSVFRY-XJQXDNQDSA-N 418.602 2.320 0 1 HEAF C[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 103062518 KHPONAHKIUXRND-AGIUHOORSA-N 422.384 2.109 0 3 HEAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-n2ccnc2)cc1 13443075 UFFFPMTWLAZBPB-FOIQADDNSA-N 419.485 2.307 0 1 HEAF N=C(N)N1CCc2ccc(O[C@H](C(=O)O)c3ccc(OC4CCNCC4)cc3)cc2C1 13782206 HCJIEHZVOZHTOR-NRFANRHFSA-N 424.501 2.274 0 1 HEAF O=C(O)C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(=O)CF 28262658 ROHLPAASXYGXNP-APWZRJJASA-N 422.453 2.360 0 1 HEAF COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(Cl)cc3c2=O)CC1 29481652 WLGGUIDFMTUNGR-UHFFFAOYSA-N 420.922 2.236 0 1 HEAF CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]ncc23)c1F 84668844 CUYZKMUWDPFHLL-UHFFFAOYSA-N 411.394 2.427 0 1 HEAF CCCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)nn1 95676732 JUDGCNLDIJTAJU-LZQZEXGQSA-N 405.474 2.490 0 1 HEAF Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OCCO)cc2)C1 95784174 KVQOOTWZBGOHBH-GOSISDBHSA-N 408.495 2.058 0 1 HEAF CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([123I])c1O 103039186 CANPFCFJURGKAX-SCBSARHOSA-N 400.250 2.220 0 1 HEAF COc1cc(CN2CCC(N3CCOCC3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3 118734790 POZFIPZQPRMMSS-UHFFFAOYSA-N 412.534 2.191 0 1 HEAF CC(=O)SCCOCCOC(=O)[C@H]1C(C)=NC(=S)N[C@@H]1c1cccc(O)c1 169720070 MUQIAKQXRLYQGG-JKSUJKDBSA-N 410.517 2.238 0 1 HEAF NC(=O)/C=C(/O)C(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1 206296975 HKFDCMIVIOFMDJ-PCJMVEANSA-N 402.834 2.436 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2CCOCC2)(c2cnn(C)c2)N1 587762885 GRGTVUUISWLNCC-BFUOFWGJSA-N 423.330 2.432 0 1 HEAF CC(C)CN1C(=O)NC(=O)[C@H]2[C@H]1N[C@@H](C(C)C)C[C@H]2C(=O)N[C@H](C)c1ccccn1 618015000 LFWYEDOWSMIJSE-YRGVVPAESA-N 415.538 2.043 0 1 HEAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12[C@H]1C=C[C@H]2C[C@H]1C(=O)O 963140234 JHPWTTJZVRLSJI-ULPHNHQHSA-N 406.460 2.492 0 1 HEAF COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)c2cccc(Br)c2CCN1C 963282838 YORPIURQPQMYFP-LJQANCHMSA-N 420.307 2.355 0 1 HEAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCN1CCOCC1)c1cn(C)nc1C 963632086 FKDBZXPIIUNSBW-HJPURHCSSA-N 414.550 2.246 0 1 HEAF O=C(NCCNCCO)[C@]1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1 13829106 DFFZUCPSVNHITK-VZZQTLFRSA-N 400.441 2.355 0 3 HEAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2CCC[C@@H](C(=O)O)O2)C=C[C@H]3[C@H]1C5 13488676 YTPAEHLZZISJOD-VQWMYYEISA-N 413.470 2.202 0 1 HEAF Cc1cccc(CN2CCC(CNC(=O)Cn3cnc4onc(C)c4c3=O)CC2)c1 20941718 KZAGQJQICTUCMK-UHFFFAOYSA-N 409.490 2.030 0 1 HEAF COc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccc(C)cc3N2)CC1 28131839 GXJJPEGOCDHIOJ-UHFFFAOYSA-N 400.504 2.339 0 1 HEAF COc1ccc([C@@H]2C[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO 45259309 MRXKEWDMRDRUAD-XHSDSOJGSA-N 416.474 2.250 0 1 HEAF COc1ccc(C(=O)C2CCN([C@H]3CCN(C(=O)c4cccnc4)C[C@@H]3O)CC2)cc1 72182092 OHLBGXGTXMIMTI-VXKWHMMOSA-N 423.513 2.261 0 1 HEAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)CC)cc3C(=O)N2C)O1 95888532 JWBCIEOVXCHXNN-SUMDDJOVSA-N 417.506 2.332 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@@H]1CO 95903285 XHDRGBQMMXWPPT-BRWVUGGUSA-N 408.499 2.018 0 1 HEAF CC(C)(C)c1nc(N2CCOCC2)ncc1C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101550026 YIHXPSZKPGKYQZ-KCZFBLKDSA-N 414.550 2.280 0 1 HEAF Cc1cc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)n(C)n1 115733260 GANWSWFQZNZFFY-UHFFFAOYSA-N 411.466 2.326 0 1 HEAF OCC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 141944502 FRUWPMXPEGNARK-FQEVSTJZSA-N 420.387 2.001 0 1 HEAF CC(C)Nc1nc(-c2ccc3c(c2)S(=O)(=O)CCN3C)cc2ncn(C)c(=O)c12 143103251 NVXWGTOODGXZIQ-UHFFFAOYSA-N 413.503 2.039 0 1 HEAF C[C@@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224715123 IQGWLLCUAZDJKA-GFCCVEGCSA-N 402.451 2.191 0 1 HEAF CC1=C(c2ccc3nc(Cc4ccccc4NS(C)(=O)=O)[nH]c3c2)NNC(=O)C1 586948886 MPZGQNMEAVQBOD-UHFFFAOYSA-N 411.487 2.281 0 1 HEAF O=C(O)Cn1cc(I)c(-c2nc3c(Cl)ncc(F)c3[nH]2)n1 587185312 KLOONSVWXYYWQG-UHFFFAOYSA-N 421.557 2.303 0 1 HEAF C[C@@H]1N[C@H](SCC(=O)Nc2cccc(C(=O)O)c2)NC(=O)[C@H]1Cc1ccccc1 618016717 CWZKCZFKHPDRNS-GTXQTCRKSA-N 413.499 2.307 0 1 HEAF COC(=O)C(=O)C[C@]1(c2cccnc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962761160 GTTDANQWFSAKHH-DNVCBOLYSA-N 406.360 2.103 0 1 HEAF COC(=O)c1ccc([C@]2(C3CNC3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963231608 NJHPLIBBPLFWLL-ZJSXRUAMSA-N 417.465 2.083 0 1 HEAF CCO[C@@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1OC(=O)c1ccccc1 2356760880 SDPCVZOIZUCYCO-MHTWAQMVSA-N 412.438 2.136 0 1 HEAF C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1 13478581 QRFJLVJCGNHDMW-MOIZEUFISA-N 410.474 2.117 0 3 HEAF CN1CCN(CCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cccs2)CC1 20507940 FCECPVLXVLVUQP-PMACEKPBSA-N 412.559 2.022 0 1 HEAF CN(C)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)NC4CCCCC4)CO[C@@H]32)cc1 36356643 HQRVQHKBBGBXTJ-IYWMVGAKSA-N 417.506 2.076 0 1 HEAF biogenic CC(C)(O)Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 95557435 HTPDWACPZMDRRQ-UHFFFAOYSA-N 400.446 2.452 0 1 HEAF O=C(C1CCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95864486 RCFRLLHUURJRTE-GIWBLDEGSA-N 405.498 2.436 0 1 HEAF COc1ccc(-n2c(SCC(=O)n3nc(N)cc3C)nc3nncc-3c2O)cc1 103968887 MWOGOJNWHDMJDQ-UHFFFAOYSA-N 411.447 2.001 0 1 HEAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5nnc[nH]5)[nH]c4C)ccc3[nH]2)n1 115830616 ZGDWVIXCUTXQKS-UHFFFAOYSA-N 403.406 2.273 0 1 HEAF Cc1nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4nnc[nH]4)C[C@H]3C2)nc(C)c1C 116824205 NVFFGUFTKYIIAU-IRXDYDNUSA-N 403.490 2.395 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cnc4C)C[C@@H]3C2)c1 116828005 CWCFADZNZRIIJY-HDICACEKSA-N 403.490 2.191 0 1 HEAF O=C(Nc1ccc(C(=O)N2CCO[C@@]3(CCCNC3)C2)cc1)N1Cc2ccncc2C1 167292565 VUWDCMUNOHVZHZ-HSZRJFAPSA-N 421.501 2.224 0 1 HEAF Cc1nc(-c2cc3c(cn2)cnn3-c2cccc(N3CCC[C@H](N)C3)n2)cnc1N 224853681 ONYFRVQMWFWRSZ-HNNXBMFYSA-N 401.478 2.091 0 1 HEAF Cc1ccc(N2CCNCC2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccccn2)C3)n1 226053946 WDUZDRFTFHZVIO-FHWLQOOXSA-N 407.518 2.267 0 1 HEAF COc1ccc(/C=C/C(=O)O[C@H](c2ccccc2)[C@H]2O[C@@H]3CC(=O)O[C@@H]3[C@H]2O)cc1 299820174 CNDHVFKHEWPBFB-MAGDEWFRSA-N 410.422 2.437 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnn2S(=O)(=O)N(C)C)N1 587840151 JTXVLNFRHLCSCI-PSLIRLAXSA-N 417.304 2.063 0 1 HEAF Cc1c(O)ccc2c1[C@]1(C[C@H]3C[C@@H](O)[C@@H](C1)N3Cc1ccccc1)N[C@H](C(=O)O)C2 963465378 CEFHFNNUGGSRBK-YJBHNEINSA-N 408.498 2.293 0 1 HEAF CCNC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2 1857764627 DXANVOIUESHROV-VOTSOKGWSA-N 410.473 2.436 0 1 HEAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCOCC2)cc1 2356300395 IVPDLCMZPNGMEF-DBXWQHBBSA-N 417.623 2.082 0 1 HEAF CCN(CC)C(=O)[C@H]1CCC[C@H](NC(=O)c2ccc3c(c2)OCO3)CN(C)C(=O)C1 2356308767 WJHCOKJLXOVCNH-IRXDYDNUSA-N 417.506 2.031 0 1 HEAF O[C@@H]1[C@@H](NCc2ccc3c(c2)OCO3)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(-c2ccccc2)cn1 2356647891 XIWYDCKGLMENKU-KCSJKLDESA-N 421.453 2.094 0 1 HEAF O=C1c2cccn2[C@@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1 606114 WHPXDPMKXKWUSR-QGZVFWFLSA-N 402.204 2.015 0 1 HEAF c1cc(N2CCN(c3ccc(C4=NCCCN4)cc3)CC2)ccc1C1=NCCCN1 29394188 ZWEXWKWRQUJAHI-UHFFFAOYSA-N 402.546 2.493 0 1 HEAF CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCCF)ccc21 95605226 FLSOPDBNBOFSSL-AWEZNQCLSA-N 412.483 2.155 0 1 HEAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1)NCc1cccc(F)c1 95667566 NHNXJUORNMSYKZ-VAMGGRTRSA-N 413.449 2.338 0 1 HEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCC1 95884734 PGDPOTVTQYFQEK-XSDIEEQYSA-N 424.488 2.133 0 1 HEAF O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1 95903388 HLEVUUGCLHHQOW-SLFFLAALSA-N 419.497 2.148 0 1 HEAF COc1ncc(-c2ccc3nc(N)nn3c2)cc1NS(=O)(=O)c1ccc(C)cc1 96921858 YJGBMSZABXWLMO-UHFFFAOYSA-N 410.459 2.491 0 1 HEAF CNc1nc(C)c2cc(-c3cnc(N)c(OC[C@H](C)N)n3)c(=O)n(C3CCCC3)c2n1 140041412 YVUUQEAXYFXCGF-NSHDSACASA-N 424.509 2.022 0 1 HEAF CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]21 169294216 TUZYXOIXSAXUGO-BGMLHPMPSA-N 424.534 2.440 0 1 HEAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCN5C(=O)OC[C@@H]5C4)ncn3)c2c1 225566881 FLHHIZBKRVUKRA-KBPBESRZSA-N 424.461 2.074 0 1 HEAF Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1 473170056 PQQJUWOCHPXYOJ-NWDGAFQWSA-N 422.415 2.416 0 1 HEAF NC(=O)c1cccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587003241 RSSOMXLXYNIRCN-UHFFFAOYSA-N 415.247 2.392 0 1 HEAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cccc(S(N)(=O)=O)c3[nH]2)C(F)(F)C1 587132767 UVGGMHILIHAINJ-VIFPVBQESA-N 402.423 2.180 0 1 HEAF COc1cc2c3c(c1)O[C@@]1(CCCc4nc(O)c(S(C)(=O)=O)cc41)[C@@H](C2)C3=O 587448030 HDNDOYLYZNMCFO-RNODOKPDSA-N 401.440 2.179 0 1 HEAF C[C@@]1(c2ccccc2C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963219884 USYLJMCJDJQNMP-YZVOILCLSA-N 404.392 2.450 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(C)c(C(C)C)c1C(=O)SC 2356625170 CQPBGBNJEZUZBV-JOYPFZBYSA-N 414.520 2.145 0 1 HEAF COc1ccc(CNC(=O)C[C@H]2CCNC[C@H]2Cc2cc(CN(C)C)on2)cc1 2356844042 NRUZIXGVYLNGOD-QZTJIDSGSA-N 400.523 2.220 0 1 HEAF OCCN(CCO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1 21289332 LYENTQSFLVZYRJ-UHFFFAOYSA-N 404.268 2.322 0 1 HEAF CCOC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@]4(C)[C@H](O)[C@@H]32)CC1 33745058 PGYFRFCVPWSCKX-FAMUGIINSA-N 406.523 2.046 0 1 HEAF biogenic CCN1CCN(c2nc(NC[C@H]3CCCO3)c3cc(OC)c(OC)cc3n2)CC1 82136443 NNAXKNVMGLNQJS-OAHLLOKOSA-N 401.511 2.380 0 1 HEAF CC1(C)CC[C@@H](C(N)=O)N1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146224929 JRBIJWICGJFEHP-AWEZNQCLSA-N 408.449 2.194 0 1 HEAF O=c1c2cc(Br)c(Cl)cc2ncn1C[C@]1(O)C[C@@H]2NCCC[C@@H]2O1 2356438070 QXDBONVVXKCYJW-DZKIICNBSA-N 414.687 2.042 0 1 HEAF COc1ccc2c3c(c(=O)n(C)c2c1OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O3 2356726123 XQKSZKJCUKGHEH-RBUKOAKNSA-N 419.430 2.263 0 1 HEAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1 2356825385 HDBNKTSQRLLPLJ-JSXRDJHFSA-N 421.607 2.095 0 1 HEAF O=C(C(=O)N1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)c1cccs1 199719309 PUKTZVDXXILEFJ-UHFFFAOYSA-N 410.492 2.287 0 3 HEAF Cc1nc(N2CCC[C@H](N[C@@H]3CCOC3)CC2)nc2cc(S(C)(=O)=O)ccc12 11999279 LGDIAKDSGGXJCQ-JKSUJKDBSA-N 404.536 2.079 0 1 HEAF COc1ccc(CNCCNS(=O)(=O)c2cccc3cnccc23)cc1OC 27558351 JSHRCTWFUYFYIQ-UHFFFAOYSA-N 401.488 2.320 0 1 HEAF O=C(NCCN1CCCCC1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=O)[nH]c2c1 28639882 NVNVERQZWUUANS-UHFFFAOYSA-N 410.449 2.034 0 1 HEAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]1O)OC2 35010646 BRMSOXYSFKRUQL-SJBDBTDWSA-N 422.374 2.199 0 1 HEAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CC1)C3 82196001 DVJSLZFGQLMPIN-UHFFFAOYSA-N 412.412 2.161 0 1 HEAF O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ncccc32)CC1 84687778 GQELUVZMNVVOHX-UHFFFAOYSA-N 407.474 2.177 0 1 HEAF CNC[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95732519 DTSMYPYKMZUDTF-QEEYODRMSA-N 422.522 2.481 0 1 HEAF Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccc(Br)cc1)c(C)[n+]2[O-] 102233455 LUSFIVPJVOPHRW-UHFFFAOYSA-N 402.248 2.416 0 1 HEAF NS(=O)(=O)Cc1ccc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)cc1 586931180 NRHJQQNPONPKBK-UHFFFAOYSA-N 410.249 2.479 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C1)O2 587394314 UBINSKRYAJEFCH-YCRPNKLZSA-N 404.463 2.172 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC=Cn3c2ncc(C(=O)O)c3=O)N1 587793987 SGNPRXBKPIOTJO-DYBLOJMWSA-N 420.238 2.495 0 1 HEAF COc1c(O)cc2ccc(=O)oc2c1[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963469804 KJOMKSOOJRCKJW-XMHCIUCPSA-N 411.410 2.384 0 1 HEAF c1cnc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2 1857746064 FGNZWWUIEKGEPN-VWNXMTODSA-N 420.605 2.166 0 1 HEAF COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC 1575136 FDHFWHRGVDRJIK-IAGOWNOFSA-N 404.459 2.443 0 1 HEAF endogenous,in-man CCOC(=O)Nc1cc2c(c(=O)[nH]1)N=C(CN(C)c1ccc(C(=O)OC)cc1)CN2 16955787 DZJJUCCWJNREEM-UHFFFAOYSA-N 413.434 2.364 0 1 HEAF C[C@@H]1COc2c(N3CC[C@]4(CCN(C)C4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 34152847 DHQPKBZHHIDWLS-GTJPDFRWSA-N 401.438 2.324 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N[C@H](C(=O)N[C@H]2CCCCNC2=O)C(C)C)co1 82070007 LBCPGLOTZURWBN-WMZOPIPTSA-N 412.490 2.189 0 1 HEAF CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@H]1C 95835317 XZXNUYDCQDAXAA-JTDSTZFVSA-N 420.554 2.023 0 1 HEAF COC(=O)[C@H](CCSC)NC(=O)CSc1nnc2sc3ccccc3n12 96927365 YZYWJYWUXFXPCF-JTQLQIEISA-N 410.546 2.447 0 1 HEAF O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](O)CC2)C1 101448236 JHOIOEADFLDOHZ-HDJSIYSDSA-N 411.428 2.098 0 1 HEAF Cn1cc(-c2cc(S(N)(=O)=O)cnc2NC2CCCCC2)c2cc[nH]c2c1=O 146761011 AYPYRWDKHQSFQZ-UHFFFAOYSA-N 401.492 2.321 0 1 HEAF CCCCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S 169336819 KRYMPAGMENMPTO-UHFFFAOYSA-N 406.533 2.407 0 1 HEAF CC(C)(C)OC(=O)N1CCC(Nc2nc(N)n3nc(-c4ccco4)nc3n2)CC1 299863108 KQOARTFWPWTKKH-UHFFFAOYSA-N 400.443 2.173 0 1 HEAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(N)nc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587238334 CENIXUZOPKFYEI-OKAXRFMISA-N 404.471 2.196 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2c(-c3ccccc3)noc2C)C1 61925909 MFWOBJBPGOCGPC-FQEVSTJZSA-N 419.503 2.358 0 3 HEAF O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCC(N2CCCCC2)CC1 4790319 WTUOYHZQVQRCOJ-UHFFFAOYSA-N 418.563 2.399 0 1 HEAF CCOC(=O)[C@@H](CCc1ccc(C(=N)N)cc1)Cn1cnc2ccc(C(=N)N)cc21 12355054 ONCZGANFIGDBJF-KRWDZBQOSA-N 406.490 2.417 0 1 HEAF CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC(C)C)CC2)c1 13703868 RSYFEHSGTZNRPM-UHFFFAOYSA-N 424.611 2.465 0 1 HEAF COCCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O 45388222 FRSXMXPOBSMMPR-UHFFFAOYSA-N 416.384 2.043 0 1 HEAF CCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccc2nc(-c3ccccc3)nn2c1 205039624 KUKMHYQHBPNWGP-UHFFFAOYSA-N 403.446 2.474 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC(F)(F)CC3)n2)cn1 221376434 XBCBHSCRLAQNQV-KBPBESRZSA-N 403.437 2.119 0 1 HEAF N[C@H](N=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586946817 QEFLNLXUFLNFLL-RDTXWAMCSA-N 415.475 2.411 0 1 HEAF CN(C)[C@H](Cn1c2c(c3c1OC(=O)C3)CC(=O)O2)c1cccc(Br)c1 587941330 VJDZJZKRGFUVNQ-CQSZACIVSA-N 405.248 2.477 0 1 HEAF C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2ccc(F)cc2c(=O)n1-c1cc[nH]n1 1772598614 QNSQVJOJYKMYTO-ZETCQYMHSA-N 415.820 2.029 0 1 HEAF N=c1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CC[C@@](N)(CO)C3)nc2[nH]1 1857542464 DDGCOUGGFHSAHI-SFHVURJKSA-N 405.289 2.311 0 1 HEAF COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1C[C@@H](O)C(C)(C)O 2356697548 UPQXVSVMSCQAKG-QGZVFWFLSA-N 402.399 2.260 0 1 HEAF Cc1noc(C)c1C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1cccc(Cl)c1 61928339 GFMZAMIEWFYRAN-KRWDZBQOSA-N 411.867 2.055 0 3 HEAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488128 UJOLAONSFPNDCL-HKUYNNGSSA-N 417.550 2.392 0 1 HEAF N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)O)Cc3ccccc3)C2)cc1 13763265 RVDDMESACYNOPF-QZTJIDSGSA-N 408.458 2.056 0 1 HEAF CNC(=O)c1cccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c1 45256889 LUSNYUGJESXMCA-SJORKVTESA-N 409.486 2.187 0 1 HEAF C[C@@H]1COC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1 96271691 ISCDPZSEQPQDJM-HUUCEWRRSA-N 404.492 2.201 0 1 HEAF CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)cc1 101295230 ZIJBOXGHIXDHNU-UHFFFAOYSA-N 424.457 2.296 0 1 HEAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)[C@H]4CCCNC4)c3)ncnc12 114346874 KPCFWSWNBPMJIY-HNNXBMFYSA-N 404.474 2.279 0 1 HEAF CC1(C)C[C@@H](C(N)=O)N(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C1 146150191 GVEPGDZAQOFWPS-HNNXBMFYSA-N 408.449 2.052 0 1 HEAF CCOC(=O)C1=C(COCCN)N=C(C)[C@@H](C(=O)OC)[C@H]1c1ccccc1Cl 169691832 YMDXSGBNCBQYGC-IAGOWNOFSA-N 408.882 2.480 0 1 HEAF CCC[C@H](O)[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 253837515 BJDOEQCQNLBDBQ-VCWPNBNMSA-N 403.475 2.060 0 1 HEAF C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12 299823626 RUBCMYKDFDSVRG-CQSZACIVSA-N 414.535 2.307 0 1 HEAF CN(C)S(=O)(=O)n1ccnc1[C@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1 962718205 XSIPCDVHGBIDDZ-CXAGYDPISA-N 410.540 2.130 0 1 HEAF O=C(NCc1ccc(CNS(=O)(=O)c2ccc(F)cc2F)cc1)c1ncc[nH]1 1772605616 RQMUXHYJZOQTGO-UHFFFAOYSA-N 406.414 2.096 0 1 HEAF Cc1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)nn1C 1772613837 AVZBGLMNMNRZIT-DINDLPBHSA-N 406.537 2.329 0 1 HEAF O=C1C(=O)N(CCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccccc21 1772625043 PKBIJHALLBTXIV-UHFFFAOYSA-N 416.393 2.193 0 1 HEAF CNC(=O)/C=C/C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1 1857638783 QDDOPDDGERKZGF-SJFMBGHLSA-N 421.497 2.475 0 1 HEAF O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)ccc2N1 5055442 HOECUXAXZIKGRG-UHFFFAOYSA-N 405.520 2.031 0 3 HEAF CCCCN(C)C(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O 5042330 WBICDELJTPCJQM-UHFFFAOYSA-N 405.520 2.195 0 1 HEAF O=C(O)Cn1c(=O)c2ccccc2n(Cc2ccc(Br)cc2F)c1=O 13649876 YEFFUDQJLBWGCB-UHFFFAOYSA-N 407.195 2.198 0 1 HEAF CCOC(=O)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 13738814 LBLKMOXIRVMBGA-OALUTQOASA-N 414.502 2.124 0 1 HEAF O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccc(Cl)cc1 38239598 VNSPSLSHFDZIPO-KZNAEPCWSA-N 422.934 2.146 0 1 HEAF C[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H]1CCCCNC1=O 82082924 BDZHPBQSBDUVDC-SMDDNHRTSA-N 420.922 2.367 0 1 HEAF O=C(NCc1ccc(F)cc1)c1c(C(F)(F)F)nn(C[C@H]2CCCO2)c(=O)c1O 84727886 MAUCSYBHAPGELW-GFCCVEGCSA-N 415.343 2.216 0 1 HEAF CCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@H](CO)N2S(C)(=O)=O 95794102 RDNQGGLBPKXZGD-PZJWPPBQSA-N 414.527 2.064 0 1 HEAF O=C(O)[C@H]1C[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872222 XVVZUABAWPODOG-GBESFXJTSA-N 404.422 2.129 0 1 HEAF COC(=O)[C@@H](CNCCc1ccc(OC)c(OC)c1)[C@H](O)c1ccc2c(c1)OCO2 98082740 VLBJXOFIFFPPNL-HRAATJIYSA-N 417.458 2.087 0 1 HEAF C[C@H]1CN(c2nc(N3CCOCC3)c3nc(-c4cccc(N)c4)[nH]c3n2)C[C@@H](C)O1 144030747 UOSMHXGISNKBLD-OKILXGFUSA-N 409.494 2.052 0 1 HEAF O=C(N[C@H](CO)c1ccccn1)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 166920484 GKGFSCXHDPDWOS-HXUWFJFHSA-N 403.442 2.488 0 1 HEAF CC(=O)N1CC[C@H](Nc2nc3c(-c4cc5c([nH]4)CCNC5=O)cccc3nc2C)C1 222425482 WBSAJBTWVPKTJT-AWEZNQCLSA-N 404.474 2.252 0 1 HEAF CCOC(=O)[C@H]1C(=O)N2CCCc3cccc(c32)[C@]12NCCc1c2c(C(C)C)nn1C 962921249 SKOKQWYTYSPCTI-NTKDMRAZSA-N 422.529 2.405 0 1 HEAF C[C@@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)CCc3ccccc3)CCN21 2356303199 NASUWTOZLYAVTL-ZCYQVOJMSA-N 407.558 2.399 0 1 HEAF CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 36227466 FYDFMJKZYZVIQB-UHFFFAOYSA-N 418.515 2.283 0 3 HEAF CC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC(C)C 3841072 GEQKVLGOILDAKM-OOMPXQIXSA-N 423.579 2.432 0 1 HEAF biogenic Cn1c(=O)cc(C2CC2)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1=O 26169899 WAOXTSVTWOELTM-UHFFFAOYSA-N 400.442 2.320 0 1 HEAF COc1ccccc1N(C(=O)c1ccco1)[C@H]1CCN(CCn2cnnn2)C[C@@H]1C 26736256 YYBOYVIZMAMBAX-IRXDYDNUSA-N 410.478 2.332 0 1 HEAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N4CCN(C)CC4)CC3)cc21 27326071 LBJCAAIFSRDIPO-UHFFFAOYSA-N 416.497 2.075 0 1 HEAF Cc1ccc(NC(=O)N2CCC(CC(=O)NCCCN3CCOCC3)CC2)cc1 35528999 RNTYOIOGTKMECS-UHFFFAOYSA-N 402.539 2.468 0 1 HEAF COc1cc(Cc2n[nH]c(=S)n2C(C)C)c(S(=O)(=O)N(C)C)cc1OC 73197752 QOBSAYOHMJYPTI-UHFFFAOYSA-N 400.526 2.380 0 1 HEAF O=c1ccn(CCCCc2cnnn2CCc2ccccc2OCC2CC2)c(=O)[nH]1 95556407 IHEQFZYCKOUSDY-UHFFFAOYSA-N 409.490 2.183 0 1 HEAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CC5)C[C@@H]34)cc2)cc1 95795046 WAHANFXMDDRLLD-QZNHQXDQSA-N 406.482 2.270 0 1 HEAF COCc1cn(CC[C@@H]2CC[C@H](NC(=O)Nc3ccc(Cl)cc3)[C@@H](CO)O2)nn1 95905448 HIHWXLFRYPXEJL-OKZBNKHCSA-N 423.901 2.198 0 1 HEAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc(Cl)c2)CC1 101050168 KQONSXLQFOLHMD-STEAMIEHSA-N 401.894 2.201 0 1 HEAF CC[C@@H](O)C[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 253783141 WXCVDEUJZBRYIT-MBKIRMCQSA-N 403.475 2.060 0 1 HEAF CC(C)[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@@H]1C[C@@]2(C)CC[C@H]1C2(C)C 473136958 VRXVYEBSAQCPLH-XRGQIBNMSA-N 424.586 2.223 0 1 HEAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(O)nc(S)nc4[nH]3)CC2)cc1 586954475 IQJVJRADKVKIJU-UHFFFAOYSA-N 405.505 2.224 0 1 HEAF CS(=O)(=O)c1ccc2nc(-c3nccnc3I)[nH]c2c1 587186043 FLZZGPQVAGWESB-UHFFFAOYSA-N 400.201 2.028 0 1 HEAF CCOC(=O)C1(C(=O)OCC)CC[C@@]2(C1)NC[C@@H]1CC(=O)N(C)c3cccc2c31 963033183 QFUODWDZNNVOJN-FPTDNZKUSA-N 400.475 2.232 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(OC)cc4)C3)n2)c1 1772635485 YSPFTSDBUSGUQK-UHFFFAOYSA-N 420.473 2.499 0 1 HEAF CN(C(=O)CCCCC(=O)N(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1 1857538315 HOZKTOLHVRHFCB-UHFFFAOYSA-N 408.506 2.441 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NCc2cccnc2)C[C@H]1O 2356288817 LJCNSMYJMFKABA-BLKABHOGSA-N 408.477 2.368 0 1 HEAF COc1cc(C[C@H](CO)[C@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC 1575138 FDHFWHRGVDRJIK-DLBZAZTESA-N 404.459 2.443 0 1 HEAF endogenous,in-man CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCO 4296859 MLNQAGYBNYYEMG-FPOVZHCZSA-N 414.458 2.303 0 1 HEAF CCCCCC[C@@H](O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O 27518109 VYUHMYFZWTWSOT-XEBQVVNSSA-N 403.560 2.101 0 1 HEAF O=C1c2nc3ccccc3cc2CN1C[C@@H](O)CN1CCN(c2ccccc2)CC1 71280947 JPPUBLNFFZSXFX-NRFANRHFSA-N 402.498 2.374 0 1 HEAF COCC(=O)N1[C@@H]2CN(C(=O)Nc3cc(F)ccc3F)c3ccccc3[C@@H]2[C@@H]1CO 95894725 VUMKAXCAFCSXAP-HBFSDRIKSA-N 417.412 2.319 0 1 HEAF COc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)O 103299056 FDOBYPGJXJEKIY-HNNXBMFYSA-N 407.806 2.238 0 1 HEAF O=S(=O)(CC1CC1)NCCOc1cccc(C2(Cc3ccccc3)CNC2)c1 114240364 UBLSYMJIAYDMPF-UHFFFAOYSA-N 400.544 2.479 0 1 HEAF NC(=O)c1cc(NC[C@H](O)C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142599099 OOYHHOWLBCAUOJ-INIZCTEOSA-N 412.377 2.031 0 1 HEAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)c1 586936804 VFLCTQKLBMLMAL-UHFFFAOYSA-N 403.508 2.077 0 1 HEAF CCOC(=O)C1=CN(C)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587591473 FKYCXDWFYLWKMI-XMSQKQJNSA-N 409.394 2.402 0 1 HEAF Cc1nn([C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2Cc2cccc3ccccc23)c(C)c1C 618014888 KUXBLQJIXCAOQL-RZUBCFFCSA-N 418.501 2.399 0 1 HEAF CC(C)(C)OC(=O)N[C@H](CCO)[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963220775 FLXHSKCHXFZMRX-FGTMMUONSA-N 401.463 2.151 0 1 HEAF CCNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1857612734 GVMIJUXEGASTQC-AWEZNQCLSA-N 413.405 2.091 0 1 HEAF CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br 1857746732 QKIXSEIIKHMOKR-UHFFFAOYSA-N 414.119 2.389 0 1 HEAF CC(C)(C)NC(=O)[C@@H](c1ccc(OCC(N)=O)cc1)N(C(=O)c1cccnc1)C1CC1 4399703 JLTBMZPBMUPNOY-HXUWFJFHSA-N 424.501 2.206 0 3 HEAF CCOC(=O)c1c(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c(C)n(C)c1C 36169848 DFBRSILPMBNLSE-UHFFFAOYSA-N 411.568 2.458 0 3 HEAF COc1cc([C@H]2Oc3c(c(O)cc4ccc(=O)oc34)O[C@@H]2CO)cc(OC)c1OC 15268955 AVNSJIACAHJAHG-NVXWUHKLSA-N 416.382 2.398 0 1 HEAF biogenic Nc1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2N)cc1 27406993 SYRBZUQRQPSKJY-CRAIPNDOSA-N 423.448 2.082 0 1 HEAF COc1cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(N)c2cc1OC 82131319 OBTLEYNSIJZLPQ-UHFFFAOYSA-N 423.473 2.280 0 1 HEAF CCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)C[C@@H](C(C)C)N2 82206418 MUHVTBPSJSQKTL-INIZCTEOSA-N 400.479 2.269 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95905404 UWUYFIXOXMAJDQ-OKZBNKHCSA-N 422.526 2.408 0 1 HEAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 101757100 PMXXGGTXUOAZCL-LJAQVGFWSA-N 418.475 2.213 0 1 HEAF Cc1oc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CC(F)C2)cnn1C 144096230 HPVYIJOYZBPZQT-UHFFFAOYSA-N 411.437 2.150 0 1 HEAF COCC/C=C/[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 299811366 NIHCMBJMGLSFLH-NUWRQTHHSA-N 415.486 2.492 0 1 HEAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 586946580 MHSDUBPTMNPGOY-CQSZACIVSA-N 415.471 2.458 0 1 HEAF CN1C(=O)COc2ccc([C@]3(C)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cc21 963222553 KXMUCVDGLRPTTD-JPYJTQIMSA-N 403.438 2.452 0 1 HEAF COCCOc1n[nH]c2cc(NC(=O)N[C@@H]3CN(C)C[C@H]3c3ccccc3)ncc12 1772578833 BCHDOAGNHDIJBB-FUHWJXTLSA-N 410.478 2.202 0 1 HEAF CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC)cc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24 14719387 WCCNRTCHONFGMU-WNCSLHQUSA-N 412.486 2.450 0 1 HEAF O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCC[C@@H]2N1CCCCC1 14979450 IRNRDZAYDAXXQZ-INIZCTEOSA-N 400.454 2.339 0 1 HEAF N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(O)CC2)n1)Cc1cc(F)c(F)cc1F 45315858 UFOUOZLCONEXPR-ABAIWWIYSA-N 410.396 2.092 0 1 HEAF COc1cc(C(=O)OCCOC(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 202704921 IDOLZJZSBNUIKE-UHFFFAOYSA-N 422.386 2.146 0 1 HEAF OC[C@@H]1[C@H](O)C[C@H](NC2Cc3ccccc3C2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356289510 WPUNJABMLINGBV-NAVOZUGXSA-N 416.525 2.196 0 1 HEAF COC(=O)c1c(OC)cc(C)c2c1Oc1c(c(C)c(O)c3c1[C@@H](O)OC3=O)OC2=O 14715887 MQDDEDPDQWWJHK-FQEVSTJZSA-N 416.338 2.290 0 1 HEAF biogenic Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCN(C)C 26383332 GPYLKWBQDOZYAU-FQEVSTJZSA-N 410.493 2.386 0 1 HEAF C[C@@H](O)[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12 28820714 ODRDLOQNIXEHKT-GMSGAONNSA-N 413.475 2.393 0 1 HEAF CCNc1nc(N2CCC(CNC(=O)COC)CC2)nc2cc(OC)c(OC)cc12 82119356 UFIFJHWMDIBRPX-UHFFFAOYSA-N 417.510 2.058 0 1 HEAF COCCNc1ncc(C(=O)NCC2CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143959 FGULEWSHDUBFPO-UHFFFAOYSA-N 416.478 2.368 0 1 HEAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1 95797703 XHCHUQOIHADEEW-RQTOMXEWSA-N 417.509 2.389 0 1 HEAF O=C(O)[C@@H]1C[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872223 XVVZUABAWPODOG-GUDVDZBRSA-N 404.422 2.129 0 1 HEAF CN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO 95878976 ZVXPIVZGMOUCJH-YJMBLLCNSA-N 411.546 2.412 0 1 HEAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCC3)[C@@H](CO)O2)nn1 95903566 KUYWOVKYSXLXIG-HGHGUNKESA-N 414.506 2.169 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](O)[C@@H]3O 118924265 COCMFMBNEAMQMA-FOKRCTQASA-N 424.578 2.420 0 1 HEAF O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3cccc(-c4ccccc4F)c3)c(=O)c12 137079426 UMFJSMHXOFMKGW-UHFFFAOYSA-N 415.380 2.184 0 1 HEAF C[C@@]12C[C@@H](C(=O)O)[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12 145539042 MSBDBQGSTBQQFW-DNJOTXNNSA-N 408.332 2.335 0 1 HEAF N#Cc1cc(-c2nc(-c3cccc4c3CC[C@H]4NCCO)no2)ccc1OCC(=O)O 202708663 FTPUHQGNNRJYDT-GOSISDBHSA-N 420.425 2.308 0 1 HEAF CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](O)[C@H](OC(=O)c4ccoc4)[C@]12C)[C@H]3O 238775800 LNDWEPPMGLXUIC-BPQRXJEKSA-N 422.474 2.072 0 1 HEAF C[C@@H]([C@H](O)CC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C 255270449 TYSUYXNPZGYIGQ-GRIHLCHWSA-N 424.578 2.420 0 1 HEAF COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2n1 586955125 KJVJMVHSQWJDCT-UHFFFAOYSA-N 406.851 2.459 0 1 HEAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(Cl)c(Br)cnc2[nH]1 587203822 MHZRPMMEIOPSLH-QMMMGPOBSA-N 402.680 2.453 0 1 HEAF CCOC(=O)COc1cc2c(cc1[C@@H]1NC[C@H]3CC(=O)N(C)c4cccc1c43)OCO2 963039994 ZVVZOGOVOAAUFV-JCQPUDPBSA-N 424.453 2.500 0 1 HEAF Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC[C@@H](N)CF)c4)cnn3c2)cn1 1857619514 RXJPMOIOKXRORS-OAHLLOKOSA-N 413.482 2.275 0 1 HEAF N[C@@H](CC(=O)c1cccc2c1Nc1c(cc(O)c3c1CC=C(C(=O)O)N3)O2)C(=O)O 2356306481 CVMVQEOFVMVHEG-JTQLQIEISA-N 411.370 2.163 0 1 HEAF CN(C)C[C@@H]1O[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@H]1O 2356719138 PBPNJONBMNICGS-WWNPGLIZSA-N 414.550 2.009 0 1 HEAF O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 102978728 MJPYLTDWDGPCEF-IQGAEYHTSA-N 413.905 2.186 0 3 HEAF COc1ccc(OC)c(S(=O)(=O)n2c(CN3CCOCC3)nc3ccccc32)c1 203475433 WYOHOUFIGKSTMZ-UHFFFAOYSA-N 417.487 2.123 0 3 HEAF O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 38268845 LIKQSFURRNSUMR-KZNAEPCWSA-N 422.934 2.146 0 1 HEAF Nc1cccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCCc2cccnc2)c1 66103166 KIHNEFUZIVKXTN-LJQANCHMSA-N 403.504 2.383 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)OC[C@H]3CCCN3C)cs2)c1 82089337 OAPBYHXIELFDGA-CQSZACIVSA-N 419.503 2.195 0 1 HEAF CCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccccc3C)C[C@H]21 95894569 JZJDAFMFJLEAEU-OPYAIIAOSA-N 400.500 2.269 0 1 HEAF COC[C@@H](O)Cn1cc(-c2cncs2)nc1CCc1cn2c(C)cc(C)nc2n1 117852171 ZSSMAXYDDGUPHK-INIZCTEOSA-N 412.519 2.459 0 1 HEAF NC1=N[C@](CF)(c2cccc(NC(=O)c3ccc(Br)cn3)n2)COC1 143063003 HBAGGGIQIJILPN-INIZCTEOSA-N 408.231 2.044 0 1 HEAF CC(=O)O[C@H]1[C@@H](C)[C@]2(C)CC(=O)c3ccoc3[C@@H]3CC=C4C(=O)OC[C@@]4([C@@H]1O)[C@H]32 238779300 SPUJIEVXAJLQSE-KYANHWGJSA-N 400.427 2.388 0 1 HEAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(O)nc(O)nc3[nH]2)C[C@H]2CCCC[C@H]21 586960053 MQLQBPLAELUHEX-BNOWGMLFSA-N 415.475 2.459 0 1 HEAF CCOC(=O)C1(c2ccc3c(O)nc(O)nc3n2)CCN(C(=O)OC(C)(C)C)CC1 587558479 SHEJNQGSRUANIL-UHFFFAOYSA-N 418.450 2.268 0 1 HEAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1O 587946957 OIVNEQMXZPVSQC-CQSZACIVSA-N 401.350 2.051 0 1 HEAF Cc1nn([C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2Cc2cccc3ccccc23)c(C)c1C 618014887 KUXBLQJIXCAOQL-KCZVDYSFSA-N 418.501 2.399 0 1 HEAF CC(C)c1nc(C(=O)NC2CCN(CC3(O)CCOCC3)CC2)c2ccccn12 653805046 ZYRFYKWOKBRNHT-UHFFFAOYSA-N 400.523 2.193 0 1 HEAF COc1cc2c(cc1OC)[C@](C)(c1csc(NC(=O)C3CNC3)n1)N(C)[C@H](C)C2 962636396 SDQRJEGETCLXAB-XUSGNXJCSA-N 416.547 2.458 0 1 HEAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCN2CCN(C)CC2)cc1 1772585777 UFRMXZTVXNMFHX-UHFFFAOYSA-N 419.595 2.042 0 1 HEAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21N[C@H](N)N(CCF)C1=O 1772622842 BGOYJXUHMQTCPV-PLISQRNSSA-N 417.525 2.446 0 1 HEAF C[C@H](O)[C@@H]1CN(C(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1 1772634359 SEEWDBZWWVTNCX-DJJJIMSYSA-N 423.448 2.149 0 1 HEAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1CCO2 1772641775 WJQKCWNAKUURRT-QVKFZJNVSA-N 404.507 2.077 0 1 HEAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C(=O)O)c4ccoc4C[C@@H]3[C@@]12C 2356509995 KBZHBWNGYVPFTP-UQRNENLISA-N 406.475 2.490 0 1 HEAF CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2cnccn2)C1 4547380 FTERJJZNWZPXFR-ICSRJNTNSA-N 412.490 2.072 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(C(=O)c2cnccn2)C1 4547628 ZXIBCPPAXWUYAG-XLIONFOSSA-N 414.481 2.374 0 1 HEAF O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 15928341 JCDSRLDTKQWUNX-XCVCLJGOSA-N 419.434 2.280 0 1 HEAF CC(F)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 43121439 NPLNAXBGJDKWEL-NEPJUHHUSA-N 407.383 2.126 0 1 HEAF CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@H]3C(N)=O)nc1CC2 68248842 OOYWVEZXHVXFMC-LBPRGKRZSA-N 400.508 2.478 0 1 HEAF COC[C@@]1(C)O[C@](C)(n2c(Br)nc3c(N)ncnc32)C(C)(C)[C@]1(C)O 95535525 VTVZMSJSOLWZMZ-PMPSAXMXSA-N 414.304 2.056 0 1 HEAF CCCC(=O)N1CC2(C1)CN(C(=O)C1CC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95665836 KFMFMZKYKSEOTI-GOSISDBHSA-N 411.502 2.342 0 1 HEAF C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2ncc(Cl)cn2)C1 116978470 CFRCSPOWERHXIS-LLVKDONJSA-N 415.885 2.075 0 1 HEAF Cn1nccc1-c1cc2c(NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)c(C(N)=O)cnn2c1 146045572 NSFJTWRJSMPSRY-IYUXKNHUSA-N 406.490 2.185 0 1 HEAF O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCOC5)c4n3)nn2)C1 169706840 SBECQLBYVAZKCS-ZIAGYGMSSA-N 418.461 2.046 0 1 HEAF COC[C@H](C)Oc1ncccc1Nc1ncnc2sc(C(=O)NCCO)c(C)c12 169708372 CNQLEACGCBKIHI-NSHDSACASA-N 417.491 2.274 0 1 HEAF Cc1ccnc([C@H](C)Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205042252 NHNDMBJNSLBUKA-LUMBYOQCSA-N 418.461 2.360 0 1 HEAF CC(C)Oc1cc2c(-c3cc(N4CCS(=O)(=O)CC4)ncn3)n[nH]c2cc1F 225564500 CQGUNIVBOKXSHF-UHFFFAOYSA-N 405.455 2.181 0 1 HEAF O=c1c2ccccc2nc(O)n1C[C@H]1CC[C@H](C(=O)N2CCN(CC3CC3)CC2)CC1 299864526 RRAIXDUZTHGROC-WGSAOQKQSA-N 424.545 2.463 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(N)c(N)cc2[nH]1 586945488 HSPWSIACHSKACX-GFCCVEGCSA-N 401.492 2.160 0 1 HEAF Cn1nc(-c2nc3ccnc(Cl)c3[nH]2)c(I)c1C(=O)O 587180732 YEVRWIPXXWAKII-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF CN(C)C(=O)c1ccc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587201750 CCHDVRNQQQXAMN-QGZVFWFLSA-N 410.430 2.187 0 1 HEAF COc1c([C@@H]2OC[C@]3(O)[C@H](Oc4ccc5c(c4)OCO5)OC[C@@H]23)ccc2c1OCO2 2356620381 PMYFBIKETRAFER-SMIBBHEZSA-N 416.382 2.007 0 1 HEAF COc1cc(C=CC(=O)O[C@H](CO)COC(=O)C=Cc2ccc(O)cc2)ccc1O 2356681442 UZVGQMRUCKMBKQ-GOSISDBHSA-N 414.410 2.280 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)C1CCCCC1 61908369 WFILDHYDZFPLSE-GOSISDBHSA-N 400.447 2.341 0 3 HEAF COC(=O)[C@H](CC(C)C)NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21 61945228 BAPNXWBXRRKXSK-INIZCTEOSA-N 410.478 2.142 0 3 HEAF CC(C)CN1CCN(C(=O)CCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 13725829 RZJZOCXUKKUZIW-UHFFFAOYSA-N 411.506 2.364 0 1 HEAF O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1 28640456 PYCLIFABZLPONX-UHFFFAOYSA-N 424.476 2.093 0 1 HEAF in-vivo O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCCC1 34874147 HEQWKNRYJNNDQJ-AEFFLSMTSA-N 423.510 2.217 0 1 HEAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCNCC2)nc2ccccc12 36477833 WAKGEHXTOOFEAE-UHFFFAOYSA-N 424.464 2.088 0 1 HEAF O=C(O)c1sc(N2CCOCC2)nc1CC(=O)N1CCc2c(Cl)cccc21 103240855 MIOMMFIKTOATBG-UHFFFAOYSA-N 407.879 2.463 0 1 HEAF NCC(=O)Nc1ccc(N2C[C@@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 113066013 SQPPEVRCRPVSFD-GFCCVEGCSA-N 408.867 2.054 0 1 HEAF Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC(C)(C)C)c3n2)c1=O 169704288 CABSRBXIZHPYSN-MRXNPFEDSA-N 412.469 2.437 0 1 HEAF COC(=O)c1cnn2c1C[C@]1(C=C2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962657630 CLUPCYXNVOLLTC-DHIUTWEWSA-N 418.453 2.239 0 1 HEAF CC1(C)O[C@@]2([C@H]3C[C@@H](CC4=CN[C@@H](N)C=C4)C[C@@H](CO)C3)CC[C@H]1[C@@](N)(CCO)C2 2356835180 KPGVUHFICMPKET-VWLOVXLYSA-N 419.610 2.157 0 1 HEAF CCN(CC(=O)NCc1ccc(F)cc1)C[C@@H](O)COCc1cccc(OC)c1 4163135 QBEYKIPORQAOTO-HXUWFJFHSA-N 404.482 2.350 0 3 HEAF N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)n2)cc1 1663228 OFJQDWDOCCNEIS-UHFFFAOYSA-N 401.430 2.154 0 1 HEAF O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1)N1CCc2ccccc21 2469248 YYXGWINCMGHFAW-OAHLLOKOSA-N 412.471 2.213 0 1 HEAF CCNC[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 13649686 VXFMLSPHMLXTEK-JTQLQIEISA-N 406.433 2.331 0 1 HEAF Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)[C@H](C)C2)s1 28826905 FWSUSEHQAWXGOT-GFCCVEGCSA-N 404.517 2.468 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1C[C@H]2CN(c3nc(Cl)ncc3F)C[C@@H]2C1 116826363 VAMCHXYYVBCJKM-CHWSQXEVSA-N 413.844 2.058 0 1 HEAF Cn1ccnc1[C@@H](O)[C@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1 205134414 XBMGVPADQNHDRH-JXFKEZNVSA-N 408.506 2.150 0 1 HEAF CN1CCC[C@@H](Nc2[nH]c(N3CCOCC3)nc(=O)c2-c2ccc3ccccc3n2)C1 205739851 HYQNJFBZJCEGCB-QGZVFWFLSA-N 420.517 2.328 0 1 HEAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1 586931393 BOCCWEOLSBLOJE-UHFFFAOYSA-N 400.460 2.277 0 1 HEAF CCOC(=O)c1cccc([C@]2(C(=O)OCC)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962915274 BJAXNHGCHXPKLR-AVRDEDQJSA-N 415.417 2.408 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ccc(F)cc3Br)N2C(=O)[C@@H]2CCCN12 963221872 OSXSMZLWVXCSFN-DZKIICNBSA-N 419.254 2.159 0 1 HEAF Cc1ccc2c3c1C[C@H](C)C3=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@H]21 2356306495 CXGDQGDDDJIUNV-ZMGJCLCDSA-N 416.558 2.300 0 1 HEAF CNC(=N)N1C=C[C@@H]2CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@@H](C)[C@]43[C@]25C1 2356356302 ZHWWPXGZCCUWQG-QVMFPUTKSA-N 415.534 2.191 0 1 HEAF C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1 13479000 BFGJLWHZJPYNTP-MPKBHRIOSA-N 410.474 2.117 0 3 HEAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1ccsc1 61895853 QTIGTSCNZBESRA-QGZVFWFLSA-N 412.920 2.440 0 3 HEAF CC(=O)Nc1ccc(OC[C@H](O)CN[C@H](C)[C@@H](O)c2ccc(O)cc2)c(C(C)=O)c1 28461672 ZVNRWFZHNUAFPR-NHLCRCCNSA-N 416.474 2.005 0 1 HEAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCN(S(C)(=O)=O)C1 201111700 UAYSJUSJOCUTPF-IQVOZAENSA-N 406.548 2.115 0 1 HEAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NC[C@@H]3CCCO3)c2cc1OC 299884745 UJQXWDLYIPBCRA-CABCVRRESA-N 402.495 2.447 0 1 HEAF N=c1nc2c(c[nH]1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 473094038 VFRWNXQAZMHKQZ-ZETCQYMHSA-N 415.089 2.030 0 1 HEAF Nc1cc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2cc1N 587000595 RIKNZMNSTCUUIU-UHFFFAOYSA-N 402.252 2.458 0 1 HEAF Cn1nc(-c2nc3cc(Cl)cnc3[nH]2)c(I)c1C(=O)O 587180522 TWPPNKPJPXIRRS-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF O=C(NCCc1ccccc1)c1nc2n(Cc3ccccc3Cl)[nH]nc-2c(=O)n1 103960181 NMKMPBWRXOZGIC-UHFFFAOYSA-N 408.849 2.140 0 3 HEAF COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 1318602 YVCVYCSAAZQOJI-JNPHEJMOSA-N 400.383 2.106 0 1 HEAF CN(C)S(=O)(=O)Oc1c(I)cc(C(C)(C)C)cc1CN 27856403 JJTRKOSPBBTDRR-UHFFFAOYSA-N 412.293 2.233 0 1 HEAF COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1 28394215 XGNLXIVLBLLTIG-FMRMVBGOSA-N 400.427 2.078 0 1 HEAF biogenic CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(SC)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 64559239 RUPNKNJSUOGHOL-FTWQHDNSSA-N 410.923 2.375 0 1 HEAF CC[C@H]1Cn2c(c(NCc3cccc(OC)c3)c(=O)n(Cc3ccncc3)c2=O)N1 82207516 PRPFLHLHFOQLHT-KRWDZBQOSA-N 407.474 2.278 0 1 HEAF C/C=C/c1ccc([C@H]2[C@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1 95797271 GMPJODBFNFLBBI-YBZPDRTJSA-N 412.511 2.080 0 1 HEAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)CC)cc3C(=O)N2C)O1 95888533 JWBCIEOVXCHXNN-IEZWGBDMSA-N 417.506 2.332 0 1 HEAF O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1 95893602 FSSNPGOAYJYASU-FSSWDIPSSA-N 406.482 2.429 0 1 HEAF O=C(C1CC1)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@H]21 95894074 AHOMLUZFUZINTF-AQNXPRMDSA-N 416.474 2.100 0 1 HEAF Cc1cc(C)cc(Cn2c(=O)cc(N3CCNCC3)n(Cc3ccccc3)c2=O)c1 96915006 WHGFVIARDNWOSU-UHFFFAOYSA-N 404.514 2.133 0 1 HEAF Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(C6CC6)CC5)ccc4n3)cc2c(C)n1 148220658 WKVYKUROQXZMJW-UHFFFAOYSA-N 415.501 2.305 0 1 HEAF CCC[C@@H](O)[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169326744 BJDOEQCQNLBDBQ-LJBUGZFQSA-N 403.475 2.060 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)n2)c(C)c1 205889487 QOCIHSUXWNYFHI-QGZVFWFLSA-N 409.368 2.380 0 1 HEAF CCn1nc(C)c2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)ccc21 224430972 FIEWVDASOSQBBS-LSDHHAIUSA-N 409.498 2.074 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccs1)([C@@H](C)N1CCN(CCO)CC1)O2 587414700 UZHMQPPGOIYYNL-ZHRRBRCNSA-N 415.559 2.498 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)[C@H](O)C(=O)c1ccccc12 587835448 WSIHKVFYWLDUFA-YZYVNEJNSA-N 404.235 2.492 0 1 HEAF COC(=O)N1c2ccccc2[C@@]23[C@H]4CN5CC[C@@H](CC4=O)[C@@H](CC[C@@]12C(=O)OC)[C@H]53 2356617834 SOAUNTCCLLWWKV-ZJAYMEBXSA-N 410.470 2.126 0 1 HEAF CC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2C[C@@H](O)C3=C(COC3=O)[C@@]21C)C(C)C 2356720006 NYMWPFSBPAKBJW-CIYCUSFMSA-N 407.507 2.119 0 1 HEAF CCOC(=O)[C@@H]1CCCN(C(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)C1 4111151 XAKFOJXYPSNSGR-MRXNPFEDSA-N 407.898 2.379 0 3 HEAF COc1ccc([C@H](N)c2csc(Nc3ccc(C(=O)NCCCO)cn3)n2)cc1 61929223 TUVLONYFSHPQKD-SFHVURJKSA-N 413.503 2.451 0 3 HEAF CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O 3806114 XGOJDBSLSPIZAZ-SFHVURJKSA-N 400.541 2.300 0 1 HEAF Cc1ccc(CN(C)CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1 26275692 DGNMXDUBVKNPLQ-UHFFFAOYSA-N 410.561 2.395 0 1 HEAF CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 26293029 TZEZJWUHCNSXLC-KRWDZBQOSA-N 419.453 2.377 0 1 HEAF O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4nnn[nH]4)n3c2)c1)c1ccccc1 71329473 MKTISWWVUSCFFM-UHFFFAOYSA-N 418.442 2.377 0 1 HEAF COc1ccc(NC(=O)c2[nH]c(=O)[nH]c2-c2cc(OC)c(OC)c(OC)c2)cc1N 71331492 PBWBXNAPXQUAAG-UHFFFAOYSA-N 414.418 2.239 0 1 HEAF O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCNC2)CNC3=O)ccn1)c1ccc(F)cc1 73223528 WAHGXXOQYXBZOI-QFIPXVFZSA-N 405.433 2.443 0 1 HEAF COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2ccccc12 84616560 XYWUSKYSNPYMBB-UHFFFAOYSA-N 405.454 2.339 0 1 HEAF Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1 95905208 DABGORZNCIWEMN-KURKYZTESA-N 416.478 2.142 0 1 HEAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1nccs1 101161491 PUFZIIVLLJVRDL-NSHDSACASA-N 400.460 2.453 0 1 HEAF C/C=C/c1cccc(S(=O)(=O)NC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1 116101921 KMJGXXIOFAJTNS-QPJJXVBHSA-N 421.519 2.081 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4F)C(=O)[C@@H]3[C@@H]3CCCN32)cc1 169290237 VNTJEIFFQJSQLH-NMLBUPMWSA-N 406.461 2.430 0 1 HEAF O=C(O)/C=C/c1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586879271 KLUHVIBRBIVGQB-VMPITWQZSA-N 413.455 2.349 0 1 HEAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@H](O)[C@H](O)CO)[nH]c12 586892183 UBVIONVXIHFSAJ-UKRRQHHQSA-N 413.327 2.360 0 1 HEAF N=c1nc(O)c2c(Cc3ccc(C(=O)N[C@H]4CCCC[C@@H]4C(=O)O)cc3)c[nH]c2[nH]1 1857543829 WBBNOYZOZAGYRQ-GJZGRUSLSA-N 409.446 2.040 0 1 HEAF COC(=O)CCCN1C=C(C(=O)O)[C@@H](c2ccc(Cl)cc2Cl)NS1(=O)=O 1911580776 CFARFQLYVPGWEM-CQSZACIVSA-N 423.274 2.106 0 1 HEAF CCCn1ncc(CN2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)c1C 20450140 HUVDDHRHIBODET-UHFFFAOYSA-N 417.598 2.137 0 3 HEAF CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1 27430357 IYVMXEVATLANJM-QMMLZNLJSA-N 424.545 2.231 0 1 HEAF COc1ccc(CCN2CCN(C(=O)c3nn(C)cc3Br)CC2)cc1 58568352 HGDAGLUEBPHHHL-UHFFFAOYSA-N 407.312 2.192 0 1 HEAF Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CC2 64453605 FPYCSQMCBIGNHK-LGMDPLHJSA-N 424.476 2.285 0 1 HEAF COc1cccc(-n2c(=O)n3n(c2=O)[C@H]2C(=CC3)C(C)(C)Oc3cc(O)ccc32)c1 72107183 QSLLSHBUBBYTPC-LJQANCHMSA-N 407.426 2.215 0 1 HEAF COc1cc(Cc2nnc(NC(C)C)s2)c(S(=O)(=O)N(C)C)cc1OC 73197056 JGNUGCVHDPGGOX-UHFFFAOYSA-N 400.526 2.217 0 1 HEAF CCOC(=O)CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3C)C1 82196299 ZNLDWBYZECPTEY-UHFFFAOYSA-N 408.458 2.157 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)[C@H]2N1C(=O)CC 100140383 VFCIBLMUINTQLA-QOWVTAGUSA-N 421.497 2.420 0 1 HEAF COCCOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1 146020343 RJVJNKJJGQFNQK-IBGZPJMESA-N 401.492 2.421 0 1 HEAF N[C@@H](Cc1ccc(I)cc1)c1nc2c(O)nc(S)nc2[nH]1 587185019 ILXMNSZVSSFYMS-QMMMGPOBSA-N 413.244 2.194 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760465 KEYFMBPKUYPIJA-RSNWOKGLSA-N 413.287 2.359 0 1 HEAF COc1ccc(CN2C[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)CCN3C2=O)cc1 2356518211 JDPCGNZTHJMGBH-GOSISDBHSA-N 415.515 2.314 0 1 HEAF Nc1c(-c2nc3cc(OCCN4CCOCC4)ccc3[nH]2)c(=O)[nH]c2ccccc12 40424395 MVKVCQNFFRDQDJ-UHFFFAOYSA-N 405.458 2.365 0 1 HEAF O=C(NCCCSc1nnnn1-c1ccccc1)NC(=O)NCc1ccccc1 64540592 SEGZGSDSNKFBGT-UHFFFAOYSA-N 411.491 2.354 0 1 HEAF O=C(Cn1ncccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 139920072 URLFNGRPGJRFPI-YZUZCNPQSA-N 418.497 2.279 0 1 HEAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12 148180053 JNVRCBCJLBZSQQ-UHFFFAOYSA-N 418.505 2.116 0 1 HEAF C[C@@H]1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCS1(=O)=O 201657943 UILZVFGMZMLIRN-WYRIXSBYSA-N 422.457 2.392 0 1 HEAF COc1c(F)cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1F 587134329 NNNCSOAUVSJFDD-UHFFFAOYSA-N 416.428 2.267 0 1 HEAF CC[C@H](c1nc2c(O)nc(S)nc2[nH]1)n1cc(I)c(C)n1 587184015 AEDVXNHRTJRXPN-SSDOTTSWSA-N 416.248 2.456 0 1 HEAF O=C(O)c1cccc2c1CCN[C@@]2(Cn1nnc(N2CCCC2)n1)c1ccccc1 963125757 TUQDKSAUXNWOLH-QFIPXVFZSA-N 404.474 2.061 0 1 HEAF COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1 9440521 YWLMMUAABHCEBP-UHFFFAOYSA-N 420.512 2.220 0 3 HEAF C[C@@H](C(=O)N1CCOc2ccc(CN(C)CCc3ccccn3)cc2C1)n1cncn1 14971098 HGKFPFYZQQZNDT-SFHVURJKSA-N 420.517 2.330 0 1 HEAF CCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)O)ccc12 15956586 HFQPJSWAWCUYGF-IUODEOHRSA-N 419.430 2.255 0 1 HEAF biogenic CC(C)[C@H](OC(=O)Nc1ccc(F)c(F)c1)C(=O)N[C@@H](CC(=O)O)C(=O)CF 28131306 JVQDENRLFLLRNL-WFASDCNBSA-N 404.341 2.036 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC 28755088 YJGVMLPVUAXIQN-BBLUDWJGSA-N 414.410 2.409 0 1 HEAF CNS(=O)(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC 29405546 UGYKWHIQHCXTLW-UHFFFAOYSA-N 413.496 2.191 0 1 HEAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-n2cccn2)cc1 43012077 FJGKDFSGDGIXPC-QGZVFWFLSA-N 402.454 2.428 0 1 HEAF CN(C)CCOCCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085519 RNOMSKVARBEWGL-HNNXBMFYSA-N 407.492 2.129 0 1 HEAF O=C([C@@H]1CCCO1)N1CCN(C[C@@H](NCc2ccccn2)c2ccc(F)cc2)CC1 198326592 NMRQLJITCWYPSY-YADHBBJMSA-N 412.509 2.375 0 1 HEAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCCC(C)(C)C)C[C@H]3C[C@H]32)c2ncccc12 210623800 KBFRSFIOFFSWNV-OIISXLGYSA-N 411.506 2.176 0 1 HEAF CN1CCN(c2nc3ccoc3c(=NC3CCN(Cc4ccccc4)CC3)[nH]2)CC1 473125491 QCIWQCGKDSERDW-UHFFFAOYSA-N 406.534 2.473 0 1 HEAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587202323 CROGLRKZXWMVOO-LLVKDONJSA-N 411.256 2.102 0 1 HEAF O=C1N(Cc2ccc(Br)cc2)c2ccc(F)cc2[C@]1(O)Cc1nn[nH]n1 653757035 AISUBBAWIGJFSC-QGZVFWFLSA-N 418.226 2.078 0 1 HEAF CCn1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 5042381 OUANRCJZQKQHEN-HUUCEWRRSA-N 419.547 2.390 0 3 HEAF O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1 61906795 BYXOFHRFMXTDHR-HBNTYKKESA-N 404.370 2.384 0 3 HEAF C[C@H]1CNC(=O)c2c(C(=O)NCc3ccc(CNC(=O)OC(C)(C)C)cc3)ncn21 61921866 WLVUMGHLBVIRKD-ZDUSSCGKSA-N 413.478 2.142 0 3 HEAF COc1cccc(-c2[nH]nc3c2CN(c2nccc(N4CCC[C@@H](O)C4)n2)CC3)c1 23478380 JMRLTHRVVUJBSP-MRXNPFEDSA-N 406.490 2.399 0 1 HEAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCO)CC(=O)N32)c1 26772202 JDJSWMKLKZDKIR-NFBKMPQASA-N 419.481 2.244 0 1 HEAF biogenic Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(F)cc4)CC3)c[nH]c2c1=O 43122233 SIMWCYPGUODYMF-UHFFFAOYSA-N 410.497 2.323 0 1 HEAF COC(=O)N1c2ccccc2[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 58543038 GWQXRASFYLYGJN-JHVSNHCVSA-N 412.486 2.206 0 1 HEAF CC(=O)NCc1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1 72181624 LMRUBEYAECDBPC-UHFFFAOYSA-N 403.490 2.494 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccccc2)O[C@@H]1CO 95904614 SSQYPZIBUMVVPD-YESZJQIVSA-N 402.451 2.350 0 1 HEAF CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4ncccn4)CC3)cc21 100899109 UKRICKUSEDTHOM-UHFFFAOYSA-N 422.489 2.154 0 1 HEAF CCN(CC)CCNc1cc(NC2CC2)n2ncc(/C=C3\SC(=O)NC3=O)c2n1 117833833 NZZLFLVZTNYMHW-ZROIWOOFSA-N 415.523 2.381 0 1 HEAF CCC[C@H](O)[C@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169358542 BJDOEQCQNLBDBQ-ZMVRLRNBSA-N 403.475 2.060 0 1 HEAF Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1CN1CC(O)C1 169709014 UCXIKENKSBLXSM-UHFFFAOYSA-N 424.896 2.431 0 1 HEAF in-vitro CCC[C@@H](O)[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12 299811279 BJDOEQCQNLBDBQ-QTKOATQMSA-N 403.475 2.060 0 1 HEAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(F)c(Br)c2[nH]1 586939911 UAWJORXQRGQDNX-ZETCQYMHSA-N 402.249 2.238 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1c[nH]c(C(=O)NC[C@H]3CCCO3)c1)NCC2 962929765 XHNKHGRXFQVHMI-JPYJTQIMSA-N 410.518 2.035 0 1 HEAF Oc1nc(N2CCOCC2)nc(N[C@@H]2C[C@@H]3CN[C@H]2C3)c1-c1nc2ccccc2s1 1772583262 AOGIIBKVHDIHPV-VHDGCEQUSA-N 424.530 2.458 0 1 HEAF Cc1cccnc1[C@](O)(c1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2n1C 1857610544 BAAKOAYYGATHLF-OAQYLSRUSA-N 408.483 2.208 0 1 HEAF CN(C)S(=O)(=O)N(C)c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1 26962049 AULBTWGSEOLSAY-IBGZPJMESA-N 411.955 2.448 0 1 HEAF COc1c(N2CC3(CC3)[C@@](C)(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 34603728 GBLYBAYNQGZGCK-HKMRUAMVSA-N 419.428 2.448 0 1 HEAF CCN(C)c1ncc(C(=O)N2CCOCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143606 VUGFZFWBSJXYQL-UHFFFAOYSA-N 416.478 2.098 0 1 HEAF COCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21 103282845 WTUUZUMCAKTXQO-UHFFFAOYSA-N 405.430 2.201 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(C)c4-n4nccn4)C[C@@H]32)n1 116826106 WNFPOORBCVZXSS-HKUYNNGSSA-N 403.490 2.333 0 1 HEAF C[C@@H](O)CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 165323668 UEHKWTJSMNTTCC-SJKOYZFVSA-N 401.417 2.460 0 1 HEAF Cn1cnc(C(=O)Nc2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c1 219743920 QMADLQJVFFFNPV-HXUWFJFHSA-N 406.486 2.470 0 1 HEAF COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3cc(OC)ccc3c2=O)cc1 473169980 PCOYULNTUVCLAD-UHFFFAOYSA-N 409.442 2.340 0 1 HEAF C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3cc4n(n3)CCC4)cs2)CO1 1772581344 HFWGFZWZOIDXSR-LDLUMPKVSA-N 418.548 2.430 0 1 HEAF NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)[nH]1)c1nc(CO)cs1 1857540077 KIOKGLCKSKGOCQ-CYBMUJFWSA-N 411.409 2.474 0 1 HEAF CC[C@H](C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]2(O)CC[C@H](OC(C)=O)[C@H](C)[C@@]12C 2356549071 PYWWYMODOVTHRW-WGYOPPQTSA-N 424.490 2.009 0 1 HEAF COc1ccc(C(=O)NC2(C(=O)NCC3CCN(c4ccncc4)CC3)CC2)cc1 12355089 KNMGZFZQPGPOCX-UHFFFAOYSA-N 408.502 2.385 0 1 HEAF Nc1nc(N2CCN(CCCc3ccccc3)CC2)nc2nc(-c3ccco3)nn12 13581747 WHUCZRVZUAYCLV-UHFFFAOYSA-N 404.478 2.116 0 1 HEAF COCCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205690 BQPHPWWTSIEQFQ-IAGOWNOFSA-N 400.479 2.186 0 1 HEAF COCCn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208883 JZOHJYGFZSVDHI-IBGZPJMESA-N 422.485 2.292 0 1 HEAF CCCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N(C)C 95881340 BOSBVEBHQCMKDU-HOACDTSZSA-N 421.541 2.481 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)O)O[C@H]1CO2 95889530 HSFDRZMOUIJELO-KMFMINBZSA-N 405.451 2.073 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41CCCCO 101997012 JAHUCJRURRJKRD-BGMLIFNDSA-N 403.475 2.062 0 1 HEAF CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147608365 VSYGMBWVAURWIK-CALCHBBNSA-N 409.552 2.035 0 1 HEAF CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226122703 AYUPPZKCXHKHGY-GEDNVKPRSA-N 421.379 2.461 0 1 HEAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1cnn(C)c1C)CC2=O 587474771 IBSJAPNHZASWOI-NRFANRHFSA-N 400.431 2.380 0 1 HEAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](OC(=O)c1ccc(F)cc1)CC(=O)N2 1772637439 WJRJPUSRARXKMP-GFCCVEGCSA-N 407.365 2.226 0 1 HEAF NCc1cc(OCc2cccc(C(=O)N3CCC(O)(C(F)(F)F)CC3)c2)ncn1 1857576601 NXEJNRNPAZZDIL-UHFFFAOYSA-N 410.396 2.044 0 1 HEAF Cc1c(C(=O)N2CC[C@@H](Oc3ccccc3)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857598999 WYFJVLLLYDVVCD-MRXNPFEDSA-N 405.458 2.459 0 1 HEAF COC(=O)C1=CN(C)C(=O)[C@@H]2C(CN3CCN(Cc4ccc(F)cc4)CC3)=CC[C@H]12 1857603959 YTCHDAFDVFZLQB-TZIWHRDSSA-N 413.493 2.035 0 1 HEAF CO[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@H](OC)[C@]1(O)COC(=O)c1ccccc1 1911575031 ZYDQTXYDXQNYIN-AWWSKVOZSA-N 412.438 2.400 0 1 HEAF CC1=C[C@@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@H](O)[C@]2(O)[C@@H]1O)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C 2356388233 XLAPKZMXOAISFW-VTNGUGLUSA-N 418.530 2.022 0 1 HEAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)CCc1ccccc1 61928670 BPTAFKCTWSPPBW-OAQYLSRUSA-N 400.500 2.424 0 3 HEAF Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)OC(C)(C)C)c3)n2C)n(C)c1=O 13826949 LSDXTJWVLWNIOL-ZHACJKMWSA-N 411.462 2.488 0 1 HEAF O=S1(=O)N(CCN2CCOCC2)CCN1Cc1cccc(Oc2ccccc2)c1 72128523 FNABMVPBVFIVRV-UHFFFAOYSA-N 417.531 2.174 0 1 HEAF O=C(NC1CCCCC1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1 95866815 UXECPIYUTLFOFT-NEKRIBJYSA-N 413.562 2.451 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)C2=CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 157105941 SJEZOQSJEBVTFX-DHHIRSRHSA-N 418.442 2.382 0 1 HEAF COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(OC)C5)c34)cnn2C)cc1 169697347 KHXWXCRDNOTOHO-UHFFFAOYSA-N 405.462 2.344 0 1 HEAF C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 299885801 WBIVMJJVFZMDKF-UHOSZYNNSA-N 400.475 2.009 0 1 HEAF COC(=O)[C@@]1(CC(=O)c2ccnn2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587755570 AZHXCTMPJQUAKQ-MGNBDDOMSA-N 424.270 2.497 0 1 HEAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2c3nn(C)cc3CCN2C)c1 963953863 DSEXHAYBIOQODS-FQEVSTJZSA-N 408.458 2.361 0 1 HEAF CO[C@@H]1c2c(cc3c(c2C)CC(=O)O3)[C@]2(C)[C@H](O)CCC(C)(C)[C@@]2(O)[C@@H]1OC(C)=O 2356408525 ICWWZXFKPHCVNG-MDPATALOSA-N 418.486 2.259 0 1 HEAF COc1cc([C@@H]2Oc3c(c(OC)cc4ccc(=O)oc34)O[C@@H]2CO)cc(OC)c1O 13400459 IXSZNNRKGDOXQI-QAPCUYQASA-N 416.382 2.398 0 1 HEAF biogenic O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ncccn2)CC1 13823472 YTJUGWSTNZLRMM-UHFFFAOYSA-N 409.515 2.351 0 1 HEAF COP(=O)(CC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)COCc1ccccc1)OC 17198870 ZCJBSRLDSKBYPZ-UAGQMJEPSA-N 402.380 2.139 0 1 HEAF O=C(NC1CCCCC1)NC1CCN(C[C@@H](O)[C@@H]2COc3ccccc3O2)CC1 27899412 CXHBEVLTXNWTSZ-NQIIRXRSSA-N 403.523 2.284 0 1 HEAF CN1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)C1=O 72318812 SLPXAQFTHUFTML-GOSISDBHSA-N 405.380 2.397 0 1 HEAF C[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N[C@H]1CCCCNC1=O 82083107 LGZXFPRXRSJEOE-KDOFPFPSSA-N 420.469 2.398 0 1 HEAF O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)C1CC1)c1ccc2c(c1)OCCO2 95579251 GPZGPFKRPPVZIA-UHFFFAOYSA-N 421.496 2.145 0 1 HEAF COc1ccc(S(=O)(=O)n2ccc(C(=O)NCc3c(C)cc(N)nc3C)c2)cc1 114079433 RMZCBHPQDPGLTG-UHFFFAOYSA-N 414.487 2.258 0 1 HEAF CS(=O)(=O)c1ccc([S@@](=O)NCCCCCC(=O)Nc2ccccc2N)cc1 146358532 MCWQPSZEANCDQO-MHZLTWQESA-N 423.560 2.484 0 1 HEAF CCOC(=O)c1cnc(-c2cc(S(=O)(=O)N(CC)CC)ccc2OCC)[nH]c1=O 169335223 XFUBJLAPGWXERC-UHFFFAOYSA-N 423.491 2.043 0 1 HEAF C[C@]1(O)CCN(c2nc(=O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)[nH]2)C1 220635203 PZJWLBBHAVSBAC-MWTRTKDXSA-N 420.517 2.110 0 1 HEAF Cc1cccc(=O)n1Cc1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1 221406901 ASHAUCKVDJULRO-QGZVFWFLSA-N 420.517 2.315 0 1 HEAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1Cl 587064607 DDKMTHAQHAXSAR-UHFFFAOYSA-N 411.871 2.026 0 1 HEAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3c(O)nc(O)nc3[nH]2)c1 587157103 VXERVMMKABAFNK-UHFFFAOYSA-N 401.379 2.371 0 1 HEAF O=C(NN1[C@H](C(=O)Nc2ccccc2)C[C@H]1C(=O)Nc1ccccc1)c1ccncc1 653817109 AVENRBJCSWRXQF-PMACEKPBSA-N 415.453 2.447 0 1 HEAF CS(=O)(=O)c1ncccc1[C@@H]1N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962626975 DPJZPNIFHJTVQP-RISCZKNCSA-N 416.377 2.072 0 1 HEAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(Cn2nnc(C(=O)OC)c2C(=O)OC)N1 962946644 IFMSSSNZLXPENR-GTJPDFRWSA-N 411.462 2.172 0 1 HEAF CN1CCCc2c(O)nc(N3CCC4(CC3)C(=O)N(C)c3cc(F)cc(F)c34)nc21 1857541358 FAANBVRTVUGZKM-UHFFFAOYSA-N 415.444 2.357 0 1 HEAF O=C(c1ccc(-c2nc3cc(F)ccc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 1857547033 TVRKBCOOEBCGTB-UHFFFAOYSA-N 409.417 2.443 0 1 HEAF COc1c([C@@H]2OC[C@]3(O)[C@H](c4ccc5c(c4)OCO5)OC[C@@H]23)ccc2c1OCO2 2356404294 JGRNHVPRYPQZEC-SMIBBHEZSA-N 400.383 2.343 0 1 HEAF O=C(NC[C@@H]1OC[C@@H](N(Cc2ccccn2)Cc2ccccn2)[C@@H]1O)c1ccccc1 2356640978 XDJRFDDHJAMHIX-VJBWXMMDSA-N 418.497 2.037 0 1 HEAF CO[C@@H]1COC(=O)[C@@H](C)NC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)CCC[C@H]1C 7998267 LZPZWVDNMCFDAK-MNJUVBCESA-N 413.511 2.010 0 1 HEAF CCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](O)C2)(c2cccc(C(F)(F)F)c2)C1=O 11783620 VFVSXEWYNMIRHZ-BEFAXECRSA-N 412.408 2.095 0 1 HEAF COc1cc([C@@H]2OC[C@H](C(=O)c3cc(OC)c(O)c(OC)c3)[C@@H]2CO)ccc1O 15161265 FCUUNRWODYPBEE-RXSFTSLZSA-N 404.415 2.303 0 1 HEAF biogenic NC(=S)c1cccc(CCN2COc3cc4c(cc3C2=O)O[C@H]2CCCN2C4=O)c1 72173536 OFAVZTDSLKMNMV-IBGZPJMESA-N 423.494 2.310 0 1 HEAF N[C@@H](CCC(=O)n1c(-c2ccc(F)c(F)c2F)nc2ccccc2c1=O)C(=O)O 103193146 GWWBINXJGPOEOG-LBPRGKRZSA-N 405.332 2.313 0 1 HEAF Cn1cnc(S(=O)(=O)NCc2cc3c(cc2F)C[C@H](N)[C@@H]3Cc2ccccc2)c1 114203608 NIAITVRJYVCPKT-QUCCMNQESA-N 414.506 2.247 0 1 HEAF Cn1cc2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc2n1 169342731 UILXYBOXAAJRAE-WMLDXEAASA-N 405.462 2.082 0 1 HEAF O=C(N[C@H]1CC[C@H](O)C1)c1cnn2ccc(N3CCC[C@H]3c3cncc(F)c3)nc12 169704201 VGEDWYCIYWKLHV-BQFCYCMXSA-N 410.453 2.248 0 1 HEAF Cc1cc(CN2CC(O)C2)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O 169711438 JDQKMIIJXBMANT-UHFFFAOYSA-N 419.481 2.190 0 1 HEAF O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1 201145353 QNDPGOUZYHIEMZ-UHFFFAOYSA-N 418.812 2.201 0 1 HEAF CC(=O)O[C@@H]1C[C@]23COC(=O)C2=CCC[C@@H]3[C@@](C)(C[C@@H](O)C2=CC(=O)OC2)[C@@H]1C 238781346 SMXXBHJKHDZDPS-ULPSHCBUSA-N 404.459 2.078 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 253992328 WXCVDEUJZBRYIT-MWUCUBAHSA-N 403.475 2.060 0 1 HEAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)CC2)cc1 586955489 PNGVCADLFWBGML-UHFFFAOYSA-N 406.899 2.247 0 1 HEAF Nc1ncnc2[nH]c([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc12 587107625 DEEMJFPVCPBNAO-SNVBAGLBSA-N 412.397 2.480 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc3c(c2)OCO3)(C(O)O)N1 587833961 JGJQPPIQXBMDJE-NIVTXAMTSA-N 410.239 2.405 0 1 HEAF Cn1cc2c(n1)[C@@]1(CC3(CCNCC3)O2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962768843 RQPPYWFNSRYILD-QRWLVFNGSA-N 420.435 2.214 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(OC)c4)C3)n2)c1 1772575969 GHZGUZOYNNSVFB-UHFFFAOYSA-N 420.473 2.499 0 1 HEAF Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C(C)(C)C1CCOCC1 1772623792 XYHHCFDWUOFRIT-UHFFFAOYSA-N 419.493 2.292 0 1 HEAF CN1C[C@H](NCc2ccc(F)cc2)CCC[C@H](C(=O)NC2CCOCC2)CC1=O 2356426053 NYRBMHCRJPTIDT-FXAWDEMLSA-N 405.514 2.228 0 1 HEAF COC(=O)C=Cc1ccc(O[C@@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1 2356524282 XWOOQJJWTAZMFU-FPOVZHCZSA-N 404.415 2.069 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)Cc1ccccc1 61927545 OTNFBZJAOSFDSR-LJQANCHMSA-N 406.891 2.379 0 3 HEAF CC[C@H]1CN(C(=O)Nc2cccc(OC)c2)CC[C@H]1CC(=O)NCCNC(C)=O 5414310 YVPABNPGEDPAAD-IRXDYDNUSA-N 404.511 2.218 0 1 HEAF biogenic CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2C[C@H]2c2ccccc2)CC1 29313608 QLXDWEQFRPEVDV-QDLLFRBVSA-N 422.460 2.284 0 1 HEAF COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCOCC3)c2cc1OC 36382874 AWRSARCJWVGKDP-UHFFFAOYSA-N 401.511 2.380 0 1 HEAF CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3)CO[C@H]12 45245734 SCUBGDYGPXJTEY-IYWMVGAKSA-N 412.394 2.161 0 1 HEAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCC(N2CCCCC2)CC1 84708473 LFXIQAWHKOWQKZ-QFIPXVFZSA-N 412.578 2.373 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/CO 102031800 INGCLLMQGYHZLU-FZMDOTMNSA-N 413.470 2.004 0 1 HEAF COc1nccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586942978 SZBSNBXHPNCRDR-UHFFFAOYSA-N 403.283 2.269 0 1 HEAF O=S(=O)(c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1)N1CCOCC1 587130856 YLNPZQFEQRDXOW-UHFFFAOYSA-N 424.429 2.290 0 1 HEAF CCCCc1ccc(-c2cc(N3CCC(CNS(N)(=O)=O)CC3)ncn2)cc1 1772580327 YMIMGZZPXWUXAX-UHFFFAOYSA-N 403.552 2.496 0 1 HEAF Cc1c(C(=O)N2C[C@H]3CC(C(F)(F)F)C[C@@H]3C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857597444 WXHSXUSIRQOVTK-VXGBXAGGSA-N 420.395 2.177 0 1 HEAF O=S(=O)(NC[C@@]1(O)CCOc2ccccc21)c1sccc1Br 1857620778 FHGZBIITSYAUAM-AWEZNQCLSA-N 404.307 2.459 0 1 HEAF O=S(=O)(N[C@@H]1[C@H](c2ccccc2)C[C@H](O)[C@H]1O)c1ccc(OC(F)(F)F)cc1 2356286833 RRMZYJCTZFELOB-MWDXBVQZSA-N 417.405 2.141 0 1 HEAF C/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)/C(C)=C/C)c3)=NO2)C[C@H]1C(N)=O 13478836 CVBNEWUSYRDLDT-SJRGWWARSA-N 410.474 2.117 0 3 HEAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1 4055110 SILRYHDRRTZYJM-IEBWSBKVSA-N 403.866 2.473 0 1 HEAF N=C(N)c1ccc(C(=O)N2CCC3(CCN(C(=O)CCCC(=O)O)CC3)CC2)cc1 28755510 JUUIWALEUOELHW-UHFFFAOYSA-N 414.506 2.070 0 1 HEAF COc1ccccc1OCC(=O)NS(=O)(=O)c1ccc(Br)s1 42253521 CZSGOZKFIIBXQO-UHFFFAOYSA-N 406.279 2.403 0 1 HEAF COc1ccc(Nc2nnc(Cn3nc(-c4ccc(C)cc4)n(N)c3=O)s2)cc1 43120513 SGWSETSXGZJNJJ-UHFFFAOYSA-N 409.475 2.386 0 1 HEAF Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccc(Br)cc3)ncc1CC2 45394175 TVSSLJHFDCVIRP-UHFFFAOYSA-N 413.279 2.449 0 1 HEAF CC(C)OCCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O 142980266 WCHQRUYPBWMRFP-GOSISDBHSA-N 416.474 2.064 0 1 HEAF CC(=O)Nc1ccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)cc1 147230290 AHRJDYRLVWITBE-FQEVSTJZSA-N 419.840 2.222 0 1 HEAF Nc1ncc(C2CCOCC2)cc1-c1ncc(C(=O)N[C@H](CO)c2ccccc2)cn1 1772581077 GZLHYBVDFYWPIE-HXUWFJFHSA-N 419.485 2.478 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2ccccc2Br)C1 61904748 VXJFDRPYDMYTAW-MRXNPFEDSA-N 417.325 2.157 0 3 HEAF Cc1sc2nc(COC(=O)CNC(=O)c3cc(F)ccc3F)[nH]c(=O)c2c1C 201489203 YYJBNWXGYMAZHV-UHFFFAOYSA-N 407.398 2.353 0 3 HEAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCN1CCOCC1 4152457 YURUUCQQTLSLBO-CTNGQTDRSA-N 413.474 2.219 0 1 HEAF N=C(N)c1ccc(NC(=O)NCC(=O)NCc2cccc(Br)c2)cc1 12354866 ASOAXNORDNMUOF-UHFFFAOYSA-N 404.268 2.171 0 1 HEAF CC(C)C[C@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)O 13651496 ORCAYNFJASFGSA-OAHLLOKOSA-N 414.395 2.004 0 1 HEAF Cc1cc2nc([C@H](O)[C@H](O)[C@H](O)[C@@H](O)c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C 17427095 YFQSCBVWSATFFE-IYWMVGAKSA-N 410.474 2.162 0 1 HEAF Cc1ccc(-c2nnn(CC3CCCCC3)n2)cc1S(=O)(=O)N1CCOCC1 40899715 LCMILIMARCFGTR-UHFFFAOYSA-N 405.524 2.250 0 1 HEAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCOCC1)c1ccc(C(F)(F)F)cc1 43769434 PRFLOALXNZHYJN-ZIFCJYIRSA-N 411.468 2.478 0 1 HEAF biogenic CC(=O)N(CCO[C@H]1CNC[C@H]1Cc1cc(C)cc(N)n1)CCc1cccc(F)c1 45352249 DSJVBDQCMBUAEN-KNQAVFIVSA-N 414.525 2.350 0 1 HEAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4c[nH]c5ccccc45)CC3)c21 58655518 JGLUXTFIRPYAQV-WMLDXEAASA-N 422.558 2.484 0 1 HEAF in-vitro COc1ccc2c(c1O)OC(C)(C)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]12 72108735 ZWSGNMLIPJLVFU-QGZVFWFLSA-N 407.426 2.215 0 1 HEAF CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@H]1CO 95878184 ICOKMGAFJTZXSU-QFZRFWILSA-N 421.541 2.386 0 1 HEAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)CC)cc3C(=O)N2C)O1 95888531 JWBCIEOVXCHXNN-VDZJLULYSA-N 417.506 2.332 0 1 HEAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 255220980 JGDCRWYOMWSTFC-FQCREHEASA-N 416.514 2.392 0 1 HEAF N[C@H](N=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586946813 QEFLNLXUFLNFLL-KBXCAEBGSA-N 415.475 2.411 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C(C)=C2CC=C(C)[C@]2(O)[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H]1OC(C)=O 2356593382 ISPCTZQUKDZMPY-VSTZIMFESA-N 404.459 2.385 0 1 HEAF C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@H]1O 2356661915 UYABGBLEKDBAOL-RCSLOVLJSA-N 414.612 2.422 0 1 HEAF CO[C@H](CC[C@H](C)[C@H](OC(=O)C[C@H](O)[C@H](C)O)[C@@H](C)C(=O)O)c1cccc(O)c1 2356665074 SDQFZZGLPYJDFO-QTLPZBMDSA-N 412.479 2.260 0 1 HEAF O=C(Cn1cncn1)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12111764 VMDQQGMDSIWUKY-HNNXBMFYSA-N 401.898 2.018 0 1 HEAF O=C(O)[C@H]1Cc2c(ncn2Cc2ccccc2)CN1S(=O)(=O)Cc1ccccc1 13446628 YAWUNQDKEJAYFI-HXUWFJFHSA-N 411.483 2.273 0 1 HEAF COc1ccc([C@@H]2[C@@H](CC(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(N)=O)cc1 28102859 VRTFVTFEFOLEOS-PNLZDCPESA-N 412.442 2.141 0 1 HEAF O=C(N[C@H]1CCC[C@@H]1O)c1cnn2ccc(N3CCC[C@H]3c3cncc(F)c3)nc12 169704198 RKRWQXHCILAOQU-BZSNNMDCSA-N 410.453 2.248 0 1 HEAF CCCCOC(=O)[C@@H]1C(C)=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 219261573 PUKJWKDDUCLYEJ-ZIFCJYIRSA-N 404.488 2.081 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1c(Cl)nc(N)nc1N1CCCC1)NCC2 962927653 WXGKZHAIWJXINE-MRXNPFEDSA-N 400.914 2.249 0 1 HEAF CC(=O)OCC1=C2[C@H](C=C(C)C[C@@H](OC(C)=O)C=C(C)C[C@@H]2OC(C)=O)OC1=O 2356392185 SAEWGKBOZNEEPM-WDSOQIARSA-N 406.431 2.321 0 1 HEAF CC(C)C(=O)Oc1cc(CO)ccc1[C@](O)(CO)COC(=O)C=Cc1ccccc1 2356596671 MYUCSSVFNJYWLH-QHCPKHFHSA-N 414.454 2.177 0 1 HEAF COc1ccc2nc(C[C@@H]3CN(S(=O)(=O)C(C)C)CC[C@H]3CC(=O)O)[nH]c2c1 2356600811 ZTVCKMVUOGFJIX-UONOGXRCSA-N 409.508 2.265 0 1 HEAF C[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 12566583 KHPONAHKIUXRND-UPJWGTAASA-N 422.384 2.109 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61906646 JBCRZHBEWYXYMH-INIZCTEOSA-N 407.319 2.383 0 3 HEAF CCN1CCC[C@H]1CNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C 4788758 IQNSIWPQKIUBHQ-INIZCTEOSA-N 410.518 2.354 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2[C@H](C(=O)O)[C@@H](OC)[C@H](O)C[C@H]2CN1CC3 6200107 JVHNBFFHWQQPLL-HISPXPPFSA-N 400.475 2.192 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)O)cs1 82071062 GNMXNWNLFPGZEE-CQSZACIVSA-N 423.516 2.219 0 1 HEAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@H]23)cc1 95797269 GMPJODBFNFLBBI-ZDIIRZMASA-N 412.511 2.080 0 1 HEAF O=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CC1CCCC1 95880027 WMTIMBRCJOSSNV-ZXMXYHOLSA-N 421.541 2.319 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)N(C)[C@@H]21 95880999 KTPULZCGACHSDH-MHIBDRGSSA-N 407.514 2.352 0 1 HEAF CN(C)Cc1ccccc1N1CCC(Oc2nc(-c3ccncn3)cc(=O)n2C)CC1 146498224 VWGWFMRLHYRRCX-UHFFFAOYSA-N 420.517 2.347 0 1 HEAF COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@@H](CC(=O)O)[C@H]([C@@H]5C[C@@H]41)[C@@H]3N2 169299119 RJTMEFDVTNQHTN-PMESISAASA-N 412.486 2.260 0 1 HEAF CCOc1nc(N)nc2[nH]c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc12 299823765 UPEIOFNOJMJECD-UHFFFAOYSA-N 404.452 2.082 0 1 HEAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1 586929437 CDVWQYSXZDYYGN-UHFFFAOYSA-N 422.532 2.049 0 1 HEAF N[C@@H](Cc1ccccc1Cl)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587058870 KEAYIOQGTRDPBD-INIZCTEOSA-N 420.922 2.480 0 1 HEAF COc1ccc(OC)c2c1N(C)C=C(C(=O)O)[C@]21NCCc2c(C(=O)O)cccc21 963118313 BQBDYRQGUKVPRV-QFIPXVFZSA-N 410.426 2.210 0 1 HEAF O=S(=O)(c1ccc2c(c1)c(=NC1CCCC1)[nH]n2C1CC1)N1CCC(O)CC1 1911576542 XYLZXRZAIKYLBH-UHFFFAOYSA-N 404.536 2.293 0 1 HEAF CN1CCN(C(=O)[C@H]2CCC[C@@H](NCc3cccc(Cl)c3)CN(C)C(=O)C2)CC1 2356301602 BWVZQLAPJLJYQZ-AZUAARDMSA-N 420.985 2.221 0 1 HEAF C[C@@]12C[C@@H](C[C@]3(O)C(=O)O[C@H](c4ccoc4)[C@H](OC(=O)c4ccccc4)[C@@H]13)OC2=O 2356518325 NEBXLWPAONCPAQ-QUIDUEFOSA-N 412.394 2.176 0 1 HEAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(-c4ccccc4)cn3)[C@H]2O)cc1 2356605917 VNJCESFXRILWKN-CCSDVLNMSA-N 407.470 2.374 0 1 HEAF COC(=O)c1cn([C@@H]2CO[C@@H]3[C@H](NCc4ccc(-c5ccccc5)cc4)CO[C@@H]32)nn1 2356819453 FBRSOLZQLQWAAU-GXRSIYKFSA-N 420.469 2.229 0 1 HEAF O=C(O)COC1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)CC1 28757270 RENVXDKFHIXEOI-UHFFFAOYSA-N 416.522 2.450 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccsc2)[C@@]2(C)CC[C@@H]1C2 40662551 AONRMRDRZVPDPA-VRHPSZKNSA-N 408.520 2.465 0 1 HEAF O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1sccc1-2)N1CCOCC1 112941855 NQZWFLQLMNLLPW-UHFFFAOYSA-N 415.496 2.361 0 1 HEAF CCC[C@H](O)[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169358541 BJDOEQCQNLBDBQ-JTTRSOSWSA-N 403.475 2.060 0 1 HEAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1noc(Cc2ccccc2)n1 221668126 NBOLFMVBIZMHBG-UMVBOHGHSA-N 410.434 2.330 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(CCc4c3[nH]c3ccc(Cl)cc43)N2C(=O)[C@@H]2CCCN12 963217805 ICHTVCOMOKOURH-PNLZDCPESA-N 421.888 2.492 0 1 HEAF COC[C@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccc(F)cc1 1772605870 CNQGBDHWMPQQOV-KRWDZBQOSA-N 414.441 2.443 0 1 HEAF O=C(O)CCCN1C(=O)[C@]2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(F)ccc21 14976570 PYIYAEQVFIVXDT-QFIPXVFZSA-N 410.401 2.234 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 40812525 QKTYVMYSLMOANV-HKPPHUQOSA-N 416.514 2.374 0 1 HEAF CN(CC(=O)N[C@@H]1CCCCNC1=O)C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085638 WIOPCKWAFSVNCI-CQSZACIVSA-N 420.922 2.320 0 1 HEAF [O-][n+]1nc2c(I)cnn2c2cc(NCc3ccccn3)ccc21 95605242 UNYLTHAGOXDCJL-UHFFFAOYSA-N 418.198 2.128 0 1 HEAF O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCC2)c3=O)[C@@H]1CO 95878947 AQMSDHMSHQZAGF-SEIRJHJZSA-N 411.546 2.363 0 1 HEAF O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccccc1 95907068 PYJWGHAHNKBDFY-XUVXKRRUSA-N 403.523 2.233 0 1 HEAF O=C(O)c1cc(OCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(C(=O)O)n1 169327747 SYPWYFOBECSQLF-UHFFFAOYSA-N 413.411 2.399 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/CO 169335481 INGCLLMQGYHZLU-RZFKGQOZSA-N 413.470 2.004 0 1 HEAF O=S1(=O)[C@@H]2C[C@H]3C=C[C@]2(O3)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(F)c1 195416998 UUMZUMUITWEZGE-CSEOROSGSA-N 415.486 2.409 0 1 HEAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299884622 UEAOWNBPPMBFEG-CMKODMSKSA-N 410.474 2.222 0 1 HEAF CCOC(=O)COc1cc2c(cc1[C@H]1NC[C@@H]3CC(=O)N(C)c4cccc1c43)OCO2 963039995 ZVVZOGOVOAAUFV-NPMABZOXSA-N 424.453 2.500 0 1 HEAF CC(=O)O[C@@H]1C(=O)[C@@H]2[C@]3(C)C(=O)[C@H](O)C[C@H](C)[C@@H]3C[C@]3(C)OC(=O)C[C@H]([C@@H]1C)[C@]23C 2356478438 DZLOCFUAYHTQEF-OTMBIOQOSA-N 420.502 2.077 0 1 HEAF COc1cccc(C=C[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1COC(C)=O 2356590181 GCDQETDWVLVHRS-NFNIBESKSA-N 406.431 2.422 0 1 HEAF O=C(NCc1ccc(F)cc1)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 15944008 OHOVJBWJMHLXRN-OAHLLOKOSA-N 420.491 2.300 0 3 HEAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)c2cnccn2)C1 4546118 NOVMFGVHYIZGIB-LPHOPBHVSA-N 400.454 2.332 0 1 HEAF N[C@@H](CS[C@H](/C=C/C=C/C=C\CCCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O 33956086 LDJCPGIDJQSRGG-XFJBKEMKSA-N 415.508 2.039 0 1 HEAF in-vitro CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95679904 YEVUBWVNNWLLOW-BXTJHSDWSA-N 403.523 2.471 0 1 HEAF O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccccc1 95904589 QESFACMEGKPORJ-FBBABVLZSA-N 407.474 2.069 0 1 HEAF CCC(CC)C(=O)Nc1cc(NC(=O)C(C)C)c(NC(=N)N)cc1OCC(=O)O 103250977 PZUJSAIXZMXSEZ-UHFFFAOYSA-N 407.471 2.425 0 1 HEAF CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(C(N)=O)nc3)cc2[nH]1 142495135 OGVKFHAEUUNZNJ-UHFFFAOYSA-N 402.418 2.322 0 1 HEAF C[C@@H]1CN(c2ccc(F)c(F)c2)CCN1C(=O)C(=O)Nc1ccc2[nH]c(=O)oc2c1 201151242 GXDPDPWEYNCDFS-LLVKDONJSA-N 416.384 2.075 0 1 HEAF N#Cc1cc(Cl)cc(COC(=O)N2CCC(NC(=O)CCc3cn[nH]n3)CC2)c1 217435375 VUMFWFZWJYGJQV-UHFFFAOYSA-N 416.869 2.180 0 1 HEAF COC(=O)c1ccc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)cn1 223528837 BQNIRCRYSSTMJR-UHFFFAOYSA-N 402.495 2.144 0 1 HEAF C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](N)=O)cc2)ncc1Br 474609693 SPRSVKHLNRKLHA-DNKNOMGSSA-N 401.286 2.112 0 1 HEAF CCOC(=O)Cc1ccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1 586932184 VWCZDZQWWQXZAZ-UHFFFAOYSA-N 417.487 2.498 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581852 JHMNQSPNOXCSAE-ORHBMQHOSA-N 411.410 2.134 0 1 HEAF COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962891208 CPLYMJSZSIWTQO-QYWGDWMGSA-N 422.453 2.192 0 1 HEAF Cc1nc(=O)c2c(C)nc(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cn3)n2[nH]1 1772631955 JVQKLTPBTZQCDK-UHFFFAOYSA-N 419.367 2.008 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)C(=C6OC(=O)C(CO)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356561420 CKLSVRXBFWXLDE-HODGBDMDSA-N 403.475 2.062 0 1 HEAF C[C@]12[C@@H](O)C[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356564661 XJQLUUYKMFPVPJ-GEKCPHLCSA-N 418.530 2.328 0 1 HEAF Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1 4057683 JWDXACJRNQKEAL-UHFFFAOYSA-N 417.516 2.434 0 3 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccccc2)C1 5005297 PUANHMPDLPHXFD-KBXCAEBGSA-N 404.536 2.315 0 1 HEAF CC[C@@H](C)NC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29469288 XUXVTOOUONHEDB-RTBURBONSA-N 416.518 2.388 0 1 HEAF COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)CN)C2(C)C)c2ncccc2c1 45495888 AOONPRNLKHTSCP-HNNXBMFYSA-N 413.522 2.190 0 1 HEAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95798088 SYHUBDPEGZLAKX-QNWVGRARSA-N 423.513 2.451 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)[C@@H](O)C[C@H]1C[C@H]3O 118924258 IMMADCCLTPCOKH-HNWZYOJHSA-N 424.578 2.420 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CCN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]32)n1 145701598 SJCRTLFZMYFXRM-CRAIPNDOSA-N 407.453 2.164 0 1 HEAF CCOc1ccc(-c2nn(CCS(N)(=O)=O)c(=O)c3ccccc23)cc1OCC 587670272 RUVDNCRFXPSQED-UHFFFAOYSA-N 417.487 2.149 0 1 HEAF COc1cc2c(cc1OC)[C@@](CO)(c1ccc(S(C)(=O)=O)cc1)N(C)[C@H](C)C2 962622168 JJBFMJPRDLTYLF-SPLOXXLWSA-N 405.516 2.220 0 1 HEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C 2356710450 DTHZYTRJZMDQLM-CRYBVNICSA-N 404.459 2.344 0 1 HEAF COc1cccc(CN(C)C(=O)C[C@H]2C(=O)NCCN2C2Cc3ccccc3C2)c1 12718279 KRXZMYWHCBBHNR-QFIPXVFZSA-N 407.514 2.012 0 3 HEAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4077299 UEAOWNBPPMBFEG-WSTZPKSXSA-N 410.474 2.222 0 1 HEAF C[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(F)c(F)c1 6070882 MDHMFQLJCYZIRM-MCIONIFRSA-N 416.428 2.282 0 1 HEAF biogenic N[C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1 6525179 ZEYDZCQGVDRVIP-JTQLQIEISA-N 404.348 2.014 0 1 HEAF Cc1nn(CC(=O)NC[C@H]2CC(Cc3cccc(F)c3)=NO2)c(=O)c2ccccc12 11998650 OQVBIQGTKWSOQS-GOSISDBHSA-N 408.433 2.348 0 1 HEAF Cc1cc(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4CC(C)(C)C[C@@H]4[C@@H](O)[C@@H](CO)[C@@]23O)c(O)cc1O 14680831 XAJFXYLALLZDAD-FWSCEXCJSA-N 420.502 2.108 0 1 HEAF endogenous,in-man O=C(Nc1nccs1)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1 20530451 YHLRYGMBROVRLZ-CYBMUJFWSA-N 418.500 2.024 0 1 HEAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4cnccn4)CO[C@@H]23)cc1 25408356 SCMDWZINILQPMP-MANSERQUSA-N 412.446 2.113 0 1 HEAF biogenic CCOC(=O)CNC(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C 34860683 FGYLSTSNAQBOSG-UHFFFAOYSA-N 403.435 2.247 0 1 HEAF Cn1c(=O)nc2n(Cc3ccc(F)cc3)nc(-c3nc4ccccc4s3)nc-2c1=O 43121478 PBURZDPQGJWXSM-UHFFFAOYSA-N 420.429 2.301 0 1 HEAF CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2O)CCN1 95583605 CDVWLKDMFLAJTO-MGPUTAFESA-N 400.458 2.050 0 1 HEAF COC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(OC)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95881398 PDVVNJMTTSVXOX-VXSCBNMQSA-N 424.497 2.071 0 1 HEAF Cn1nccc1-c1cc2c(NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C(N)=O)cnn2c1 146045166 NSFJTWRJSMPSRY-SIYHKTPKSA-N 406.490 2.185 0 1 HEAF COc1ccc(/C=C/C(=O)O[C@@H]2[C@H]3OC(=O)C[C@H]3O[C@@H]2[C@@H](O)c2ccccc2)cc1 299821074 FMZXNQOHTXSZCG-IMEYOLAUSA-N 410.422 2.437 0 1 HEAF C=CC(=O)Nc1cccc(CN=c2[nH]c(N[C@@H]3CCN(C(C)=O)C3)ncc2Cl)c1 473100679 JMAULYQQXNBHEK-MRXNPFEDSA-N 414.897 2.321 0 1 HEAF N=c1[nH]c2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc-2c(Cl)[nH]1 587019152 GNFXPJCWWUGNLT-UHFFFAOYSA-N 401.839 2.376 0 1 HEAF COc1ccc(CC(=O)Nc2c(C)nc3c(N4CCOCC4)nccn23)cc1OC 1772638049 JCDLMPGVCSWSDB-UHFFFAOYSA-N 411.462 2.073 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCN(c2ccccc2Cl)CC1 4035038 QMTGJEPACBJRHG-LOHFZDIYSA-N 413.905 2.186 0 1 HEAF O=C(O)C[C@H](NC(=O)c1cccn2c(CCC3CCNCC3)nnc12)c1cccnc1 26576488 IYENZWRUEZBYIV-SFHVURJKSA-N 422.489 2.002 0 1 HEAF COc1cccc(-c2cn(C3CCN(CC(=O)N(C)C)CC3)c3ncnc(N)c23)c1 27987047 TUXRFGDOGJUGFD-UHFFFAOYSA-N 408.506 2.414 0 1 HEAF CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(F)(F)F)c2)[nH]c1=O 34987093 LPNLFRTVBZMHQG-SFGFDRCGSA-N 405.376 2.025 0 1 HEAF O=C(N[C@@H]1CCOc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21 40955738 XMPBXUZPAWNGDE-GOSISDBHSA-N 422.485 2.217 0 1 HEAF COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](C(=O)O)c1ccc(O)c(Br)c1 45350548 UZKQYFNAHBRNTO-WCQYABFASA-N 417.256 2.167 0 1 HEAF CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2cccs2)n1 82084259 FSRMQNKFHRHXSP-AWEZNQCLSA-N 424.548 2.245 0 1 HEAF Cc1c(N2CC[C@H]([C@@H](N)c3ccccc3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 169290824 KGXTXEIQKMPDFR-KXBFYZLASA-N 423.492 2.186 0 1 HEAF C[C@@H]1CC[C@@H](Nc2[nH]c(N3CCOCC3)nc(=O)c2-c2ccc3ccccc3n2)CN1 221552893 JLYCKPIRZUJTPA-NVXWUHKLSA-N 420.517 2.374 0 1 HEAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(I)cnc2[nH]1 586961500 JPJHNVDQTDABLR-RXMQYKEDSA-N 414.232 2.494 0 1 HEAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587595265 QPSZYMCNIHFKIE-CLSLFPINSA-N 412.394 2.465 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc3c(c2)OCO3)(C(O)O)N1 587833962 JGJQPPIQXBMDJE-YYSFKGJASA-N 410.239 2.405 0 1 HEAF CC(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 653834953 GAUCVRJLVINBLM-SFHVURJKSA-N 404.488 2.390 0 1 HEAF COC(=O)[C@@H]1CC[C@]2(C[C@H]1C(=O)OC)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962772549 WMYYMSSJLRPZDP-DZDCQFRTSA-N 413.392 2.290 0 1 HEAF CC1(C)O[C@@]2([C@H]3C[C@@H](CC4=CN[C](N)C=C4)C[C@@H](CO)C3)CC[C@H]1[C@](N)(CCO)C2 2356872636 NURRLMZSZSVFRY-XJMWNJKVSA-N 418.602 2.320 0 1 HEAF COc1cc2c(cc1OC)[C@H](C)N(C(=O)CCN1C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C1=O)CC2 13147337 IGEZAFVOCVYQQE-RKJFMVPGSA-N 424.497 2.347 0 1 HEAF CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C2 40639251 GYQNKVOVVAGQQY-OLXNTDPGSA-N 402.491 2.404 0 1 HEAF O=C(NC1CCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95866520 BRBDFTGWJNSNLT-QNWVGRARSA-N 420.513 2.372 0 1 HEAF O[C@@](CN1CCN(Cc2cccs2)CC1)(Cn1cncn1)c1ccc(F)cc1F 96927697 NAYFUAKMCWQCGB-FQEVSTJZSA-N 419.501 2.323 0 1 HEAF O=C(N[C@@H]1CCC[C@@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 165664768 RKRWQXHCILAOQU-KURKYZTESA-N 410.453 2.248 0 1 HEAF Cc1nnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(F)cn3)nn(C)c2=O)s1 221923096 MUTUUYRWZKZHTE-YPMHNXCESA-N 402.455 2.269 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)N1 587851034 UKZIBERZKFPUSE-XHMCFYFJSA-N 404.276 2.037 0 1 HEAF COC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1[C@@H]1NCCc2ccc(O)cc21 963329646 QESSFQWLXKPHGR-GOSISDBHSA-N 400.456 2.299 0 1 HEAF CS(=O)(=O)c1cnc(NS(=O)(=O)Cc2cc(Cl)cc(Cl)c2)c(O)c1 1857564687 ICJWYOPJJOCLMY-UHFFFAOYSA-N 411.288 2.439 0 1 HEAF COc1ccc(-n2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)nc(C)nc32)cc1OC 1911571590 XNYQNCIJADWXFA-OAHLLOKOSA-N 410.478 2.164 0 1 HEAF CC1=C[C@H](CNC(=O)NCCO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356320909 XIVDUAXICIWADA-ZCNNSNEGSA-N 402.539 2.234 0 1 HEAF COc1ccccc1-c1cc(=O)n(CC(=O)N2CCC(C(N)=O)CC2)c2c1CCCC2 5035819 KBILWWDRXFODGM-UHFFFAOYSA-N 423.513 2.127 0 1 HEAF CC(C)OCCCNC(=O)CCCN1C(=O)CCn2nc(-c3cccn3C)cc21 8609605 GSWZENAGDAHIKN-UHFFFAOYSA-N 401.511 2.337 0 1 HEAF O=C(NCCC1(N2CCOCC2)CCCC1)c1cc2nc(O)c3ccccc3n2n1 43079441 PIPCUQXGOFMTFB-UHFFFAOYSA-N 409.490 2.353 0 1 HEAF CC[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205025635 ROALQCJTIUWAEH-CCAPLTMGSA-N 418.461 2.442 0 1 HEAF O=C(N[C@H]1CCS(=O)(=O)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658837 VDOHBLURKDQMPO-LBPRGKRZSA-N 419.409 2.087 0 1 HEAF CN1C(=O)C[C@@H]2CN[C@H]([C@H]3OC(C)(C)O[C@@H]3[C@H]3COC(C)(C)O3)c3cccc1c32 963031383 UBKBBRUANKIEAI-WMYWZNLASA-N 402.491 2.453 0 1 HEAF COc1ccc(N2C(=O)N(C)C(=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1N 1857646687 UNJRQXDMXNYPDC-KRWDZBQOSA-N 401.419 2.443 0 1 HEAF CC(C)CN1CCC[C@@H](O)[C@@H](NC(=O)c2ccc(OCCN3CCCC3)cc2)C1 2356810508 AYKVUVBYUZZLEX-FCHUYYIVSA-N 403.567 2.372 0 1 HEAF COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2cc1OC 4792636 SCSTZSAJYDOXKQ-UHFFFAOYSA-N 423.469 2.428 0 3 HEAF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(C(=O)O)c1)C(F)(F)F 13760193 XOLLHBOERUGRSY-MRXNPFEDSA-N 417.361 2.469 0 1 HEAF CCOCCN(CCOCC)[C@@H](CCOC)C(=O)Oc1c(OC)cccc1OC 26143680 SMEQMJHEGPNIOK-KRWDZBQOSA-N 413.511 2.389 0 1 HEAF O=C(NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)OCc1ccccc1 27551452 JAFKVNVFNXFIEC-UHFFFAOYSA-N 404.220 2.405 0 1 HEAF CSCC[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O 36330574 FRVCMZCFKITWEP-OCABNYQQSA-N 411.568 2.357 0 1 HEAF CC(=O)N[C@@H](CSC(=O)Nc1ccc(I)cc1)C(=O)O 66251823 IIKSHSVSHGXHKT-JTQLQIEISA-N 408.217 2.146 0 1 HEAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1cccnc1 95893979 VNGFZZCDIUWCLD-HLIPFELVSA-N 419.403 2.279 0 1 HEAF CO[C@@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 116505894 VKZZRIHGEAOOMI-IXDOHACOSA-N 421.567 2.394 0 1 HEAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccnc2)c2ccccc21 148322234 XHBXDOFUNSSZDQ-KDOFPFPSSA-N 424.436 2.224 0 1 HEAF NC(=O)c1cccc2c(NC[C@H]3C=C(NC(=O)c4ccncc4)C=CC3)ncnc12 167006245 MXPLKNYFRWTHPW-CQSZACIVSA-N 400.442 2.426 0 1 HEAF CC(=O)NC[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]2N=C(c3ccccc3)O[C@@H]12 299815830 IJALMPVDHVOPOK-ZBVDZRMISA-N 408.454 2.218 0 1 HEAF C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1 299844636 MJJVGPZJLAHLLD-INIZCTEOSA-N 419.418 2.393 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CC(N)=O)c1ccccc12 587768541 KQYUNBFRVQJUIE-GIGQVBGESA-N 418.266 2.198 0 1 HEAF CCOC(=O)C[C@]1(CN(C)C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705086 JJICJGIREKPDIW-WMLDXEAASA-N 406.376 2.154 0 1 HEAF CC(C)COc1ccc(-c2nn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cn1 1857555060 QRIOFRCLJAONBX-UHFFFAOYSA-N 420.466 2.499 0 1 HEAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3cc(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O 2356717117 HITOGNCAEBBQJD-DGYLXYOXSA-N 404.459 2.426 0 1 HEAF C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCn2c(nnc2C(=O)N2CCCCC2)C1 205218227 VLKLORCSKICUAJ-INIZCTEOSA-N 411.506 2.327 0 3 HEAF COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCS2(=O)=O)C(=O)O)cc1 13442220 UMSYINVARMBJFW-HKUYNNGSSA-N 417.483 2.051 0 1 HEAF Cc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2cccc3cnccc23)CC1 28705082 UESPMKNXKWMHAW-UHFFFAOYSA-N 424.526 2.170 0 1 HEAF CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O 29056051 NQHWKHKLUZDJPK-UHFFFAOYSA-N 418.379 2.374 0 1 HEAF COc1c(C(=O)[C@@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]2CO)ccc2c1OCO2 35968210 HRDPOIAEGBHOIR-IQUTYRLHSA-N 400.383 2.332 0 1 HEAF biogenic,in-vitro COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OCCN)C(C)C)cs2)c1 82082331 CKJKGOGNQYWCNG-INIZCTEOSA-N 407.492 2.084 0 1 HEAF COCCOCCO[C@H]1C=C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5 1772592442 HMKPGTFNJXGKMA-WETGYZRLSA-N 401.503 2.188 0 1 HEAF C[C@H]1C[C@@H](Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)CN1 1772657417 PTOWENBDSNQDSK-QWHCGFSZSA-N 412.519 2.458 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1 61895674 NQQDPFCOOAZYPI-QGZVFWFLSA-N 402.875 2.330 0 3 HEAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)Cc1cccs1 61897542 JAGBAVAJFRFNMW-QGZVFWFLSA-N 412.920 2.440 0 3 HEAF N[C@@H](CC(=O)N1CCCNC(=O)[C@@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F 16052176 RMDAPSXWBVPVOG-YGRLFVJLSA-N 411.346 2.033 0 1 HEAF in-vivo C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1 84742634 YPMNAVIECMCAFC-UHFFFAOYSA-N 409.508 2.361 0 1 HEAF Cc1nn(CCN2CCOCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl 95565557 RIMQJJGAZNXXEY-UHFFFAOYSA-N 408.905 2.484 0 1 HEAF CC(=O)OC[C@]1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](CC[C@H]3[C@]23CO[C@@H](O)[C@@]31C)[C@@H](C)C4=O 95910581 HSDZAZXJYFDPOV-RDCQODQTSA-N 420.502 2.238 0 1 HEAF biogenic,in-vitro COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3ccc(C(F)(F)F)cc3[n+]2[O-])cc1 102006619 JHOHDLRXWCUFNJ-UHFFFAOYSA-N 421.375 2.415 0 1 HEAF COc1cc(Cc2nc3c(N)ncnc3n2C[C@H](C)CCCO)cc(OC)c1OC 103280957 BTBKGDUXRGDEDU-CYBMUJFWSA-N 415.494 2.434 0 1 HEAF Cc1cc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)nc(C)n1 116822173 CSEMOFQEGNLVDE-IYBDPMFKSA-N 407.453 2.022 0 1 HEAF Cc1nn(C)cc1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1 117311752 MUQWWLARNKDUDE-UHFFFAOYSA-N 412.519 2.001 0 1 HEAF Cc1nc(NC(=O)N2C[C@@H](O)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1 139986453 JOOCEMIYLLRCTN-ONGXEEELSA-N 409.537 2.325 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@@]21N=C(N)N(C[C@H]2CCCO2)C1=O 143450901 UPHWMYMEWKSHEJ-SZGUHOMWSA-N 408.502 2.221 0 1 HEAF CC(C)C[C@@H]1CNC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n21 143891829 JQBISHBIDUIUDU-QGZVFWFLSA-N 420.521 2.310 0 1 HEAF O=Cc1c(O)ccc2nc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)ccc12 221063335 CHMPDEPVUCSVSP-UHFFFAOYSA-N 405.454 2.482 0 1 HEAF N=c1[nH]cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc-2[nH]1 587141265 OUPSEORWKLBXJQ-UHFFFAOYSA-N 402.386 2.463 0 1 HEAF Cn1cc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1C(N)=O 962924899 IGSCOKYAWRLTFB-CVDCTZTESA-N 421.453 2.484 0 1 HEAF O=C(N[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](O)[C@H]1O)c1ccc2c(c1)OCCO2 2356286599 HNCQMINSENONOM-ILRDRHFLSA-N 423.387 2.484 0 1 HEAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H]2CCCC[C@@H]2[C@H]1C(=O)O 13599914 OLMPXRUAQBIBRA-HXFGRODQSA-N 402.491 2.152 0 1 HEAF C[C@@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13807003 MMWNOZXGYRPSCJ-IPELMVKDSA-N 418.430 2.233 0 1 HEAF CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1 49112604 WLDMZNZGTUEQJN-ZQGJOIPISA-N 418.555 2.388 0 1 HEAF Cc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 56877046 XCQZHNHBKUHUEJ-GTGNFJGRSA-N 406.331 2.341 0 1 HEAF C[C@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)cc1 72120037 MOWZHOSXFCAOCS-QGZVFWFLSA-N 410.493 2.373 0 1 HEAF NCCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101077609 BUBYQVDNJFGCMA-UHFFFAOYSA-N 412.471 2.007 0 1 HEAF Cc1cnc(C)c(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1 116827578 QWFPALIULRJOIW-KXBFYZLASA-N 407.453 2.164 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238765566 CNQMZHLRJUGPQV-DFDIKKMLSA-N 420.458 2.257 0 1 HEAF CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(Cl)c21 299821500 JLXZUACSFOZXOH-LBPRGKRZSA-N 414.911 2.469 0 1 HEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)c2N)C1 586954932 IYNZVRVYDXNURI-UHFFFAOYSA-N 414.487 2.291 0 1 HEAF Nc1nc(O)c2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2n1 586961282 QXQUUCGZAMIKRL-XBFCOCLRSA-N 414.491 2.335 0 1 HEAF C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@H]4C[C@H]3CO4)c2cn1)c1ccccc1 1772621882 WTOVKVPBJZFCPS-NMLBAAHISA-N 408.462 2.179 0 1 HEAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2F)ccc1OCC1CCOCC1 1857559327 ACLOGDPMZUAJQD-UHFFFAOYSA-N 422.478 2.460 0 1 HEAF C[C@H]1CN(C2CCN(c3nc(=N)[nH][nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C 1857762469 JERNDHHBRFFTNX-KSSFIOAISA-N 403.962 2.087 0 1 HEAF C[C@H](O)CNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 4612079 WBIVMJJVFZMDKF-WDSOQIARSA-N 400.475 2.009 0 1 HEAF CC(C)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 66080358 ZLNGXQMKCPSPOD-SFKBXODTSA-N 413.923 2.026 0 1 HEAF COC(=O)[C@@H](Cc1ccccc1)N1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72126035 LFUIDCCBVMQKMF-YLJYHZDGSA-N 422.437 2.218 0 1 HEAF O=C(NC[C@@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1)[C@@H]1COc2ncccc21 205626952 XXWWSCLZNBOIMM-CVEARBPZSA-N 422.407 2.161 0 1 HEAF C[C@H](CO)NS(=O)(=O)Cc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224674964 RZSGTELMIXQFDZ-CYBMUJFWSA-N 416.478 2.332 0 1 HEAF CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@@H]2[C@H]3CN(C4COC4)C[C@H]32)n1 653667559 MOAOKLLJRAJRDD-MCBXIFIFSA-N 403.433 2.329 0 1 HEAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CNCCO2)cc1F 1772630597 GZWLOGSZDRMFEX-SECBINFHSA-N 406.892 2.137 0 1 HEAF Cn1cc(-c2c[nH]c3ncc(F)cc23)[nH]c(=NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c1=O 1857615991 WKORMKOPJMKTBU-JXKJVBJKSA-N 409.465 2.380 0 1 HEAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@@]2(O)C(=O)CO)C1 2356425418 MDDVHTRSSUZFBL-PSRZXCBGSA-N 408.535 2.224 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@H]2C[C@@H]1C(=COC)C(=O)OC 2356737295 IXWWTVSMMIIIFZ-UNAUEFFGSA-N 400.475 2.406 0 1 HEAF CN1[C@H]2CCN(Cc3ccc(O)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)Nc1ccccc1 2356814038 BWZADSCJESYYBL-NWSQWKLXSA-N 422.529 2.184 0 1 HEAF CN(CC[S@](=O)c1ccccc1)C[C@@H](O)COc1ccc2[nH]c(=O)ccc2c1 1915321 BZRIPLVYJSSFOQ-JYRCXFKTSA-N 400.500 2.007 0 1 HEAF Cc1nnsc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2C1 8295007 PZJPBWUNAAZQJK-AAEUAGOBSA-N 405.867 2.230 0 1 HEAF biogenic Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(N[C@@H](C)Cc2ccccc2)c1=O 13781855 CSUUJQTUQNIXIU-HNNXBMFYSA-N 420.517 2.197 0 1 HEAF O=C(CN1CCCCC1)N1CCc2[nH]c(-c3cc4c(F)cccc4[nH]c3=O)nc2C1 84596895 PTMJZVUVIWPFOH-UHFFFAOYSA-N 409.465 2.428 0 1 HEAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1 95900724 ZQPIRYHZQRYESG-MRCYXTNMSA-N 417.506 2.223 0 1 HEAF O=C(NC1CC1)c1nocc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701784 FIPAIMMTPTYTLD-UHFFFAOYSA-N 406.406 2.020 0 1 HEAF Cc1cc(C)c(S(=O)(=O)N2N=Cc3sc(Br)cc3B2O)c(C)c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c1nc(-c2cc3ccc(O)c(C=O)c3oc2=O)sc1C(=O)N1CCN(C)CC1 261175763 UUCQHCUQOUCHSC-UHFFFAOYSA-N 413.455 2.131 0 1 HEAF Cc1ccnc(N2CCN(C(=O)[C@H]3CCCCN3C(=O)COc3ccccc3)CC2)c1 299858391 REAFXPAESMCULE-OAQYLSRUSA-N 422.529 2.499 0 1 HEAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(F)cnc(Br)c2[nH]1 586929277 AKXPCAZAHYYHBC-UHFFFAOYSA-N 415.244 2.394 0 1 HEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587227736 UTTCTGZGBMVDSX-UHFFFAOYSA-N 418.356 2.427 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2CO)N1 587851032 UKZIBERZKFPUSE-QGCZZPFOSA-N 404.276 2.037 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(CCN(Cc3ccccc3)C[C@@H]1C(=O)O)NCC2 962926386 BWRIQLNBGPYRQB-ZJSXRUAMSA-N 407.514 2.336 0 1 HEAF CCOc1ccc(Cc2cc3c(cc2Cl)O[C@@H]2[C@H]3O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 1857751110 AMUHWMUMIGHUGS-MJCUULBUSA-N 406.862 2.245 0 1 HEAF CC(=O)N1CCC(N2CCN3[C@@H](CN(C(=O)c4ccccc4F)CC3(C)C)C2)CC1 2356316847 UCRWMKWDQMVPNM-LJQANCHMSA-N 416.541 2.057 0 1 HEAF COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 13153775 OZKGIYOKWNOVAS-SBCNTATESA-N 411.454 2.253 0 1 HEAF COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc(C[C@@H](C)OC(C)=O)cc1=O 13307959 VSHBHDIKPQHDHQ-LLVKDONJSA-N 418.398 2.169 0 1 HEAF biogenic CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c1 13703860 UKUXMAFSBAOKLA-UHFFFAOYSA-N 410.584 2.123 0 1 HEAF CNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1 13889838 INTOODKEGFGVES-SNVBAGLBSA-N 416.478 2.347 0 1 HEAF COc1cccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)c1 27730976 JXZFKONVCRZNRZ-UHFFFAOYSA-N 408.502 2.405 0 1 HEAF CN(CC[S@](=O)c1ccccc1)C[C@H](O)COc1ccc2[nH]c(=O)ccc2c1 38897351 BZRIPLVYJSSFOQ-YMGMXPECSA-N 400.500 2.007 0 1 HEAF CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)N1CCOCC1 45210431 XZFLVEZUUMKGJB-UHFFFAOYSA-N 416.526 2.146 0 1 HEAF O=c1c2ccccc2c(Cc2nnc(-c3ccsc3)o2)nn1CCN1CCOCC1 64446784 PIVQADABIRBJHA-UHFFFAOYSA-N 423.498 2.431 0 1 HEAF O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)ccn1)c1ccccn1 73240277 BPABKQIJZOOSGR-JOCHJYFZSA-N 402.458 2.089 0 1 HEAF O=C([C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCOCC1 299845732 UWYRBEMRLWEHSY-WKILWMFISA-N 407.478 2.040 0 1 HEAF O=C(c1ccccc1)N1CCN(CC(=O)n2ncc3ccc(Cl)cc3c2=O)CC1 587654945 QEGFYZBGKAXBHT-UHFFFAOYSA-N 410.861 2.148 0 1 HEAF CC=C(C)C(=O)O[C@H]1C[C@@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356768570 SJEZOQSJEBVTFX-WQTXXOFMSA-N 418.442 2.382 0 1 HEAF CCCn1cc(CN2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)c(C)n1 12429498 CRUADGXOYXGWJF-UHFFFAOYSA-N 417.598 2.137 0 3 HEAF COC(=O)c1ccccc1NC(=O)C1=CC2=N[C@@H](C(F)F)C[C@H](C(F)F)N2N1 104013120 CTUFDZBTPAQZKL-ZYHUDNBSSA-N 400.332 2.185 0 3 HEAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NC[C@@H](O)CO)c(OC)c1 777179 LHKBGHVMHKIRNI-GFCCVEGCSA-N 416.405 2.248 0 1 HEAF O=C1Nc2ccc(-c3cccs3)cc2C(=O)N2CCN(C(=O)C3CCNCC3)C[C@H]12 4235973 SIWKJSVLNHZLOP-GOSISDBHSA-N 424.526 2.020 0 1 HEAF biogenic CN(C)CCNC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CN(C)c2ccccc2)on1 12482640 KDXGUDCTBOPWDS-OALUTQOASA-N 413.566 2.147 0 1 HEAF biogenic CCCCC/C=C/[C@@H](O)[C@@H](O)/C=C/c1c(C[C@@H](O)C(C)(C)O)ccc(O)c1CO 15104236 YGAOKHUBSRHQKB-JIZZYKGTSA-N 408.535 2.430 0 1 HEAF NCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F 64540180 NQGOHUUDEWWZFT-UHFFFAOYSA-N 401.414 2.039 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCNCC2)co1 82069107 VLKJGADHSGZIOI-HXUWFJFHSA-N 418.497 2.423 0 1 HEAF O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95893669 RHCFPPSGWXTVMU-AKFKNWHVSA-N 420.509 2.358 0 1 HEAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C)ncn1 143985477 REYYYUDWGXPMQN-UHFFFAOYSA-N 403.508 2.311 0 1 HEAF Cn1cc(-c2cc3c(-c4cc(N5CCn6ncnc6C5)ncn4)n[nH]c3cc2F)cn1 225635780 LMGFTARGMKHISD-UHFFFAOYSA-N 416.424 2.171 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/CO 253778511 INGCLLMQGYHZLU-YJUZBBAISA-N 413.470 2.004 0 1 HEAF CO[C@@H]1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 261191695 ZJVHOOYSNPZCAM-BZUAXINKSA-N 407.540 2.003 0 1 HEAF CNS(=O)(=O)N1CCC(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)CC1 586955452 IVIVODURDJSAKF-UHFFFAOYSA-N 400.508 2.038 0 1 HEAF COC(=O)c1ccnc2[nH]c([C@@H](C)n3ncc(I)c3C)nc12 587181953 JEEYTOOEPNVGQY-MRVPVSSYSA-N 411.203 2.463 0 1 HEAF CC(=O)c1ccc2c(c1)[C@@H](c1cn(C)nn1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962635103 UDIPYUMYTWWQPE-IRXDYDNUSA-N 400.435 2.354 0 1 HEAF C[C@H](CF)Nc1cc(-n2ccc3cncnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772584783 OGEZLJGKMHUYIX-MLGOLLRUSA-N 418.448 2.424 0 1 HEAF CC[C@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1C(=O)OC(C)(C)C 1772643212 HZINPENBYYCNPV-LBPRGKRZSA-N 401.467 2.133 0 1 HEAF COC(=O)c1ccc(CNC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1 61945169 YLJDOWSCHVCRBK-UHFFFAOYSA-N 421.457 2.250 0 3 HEAF COc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 3591427 YAGOLAYHFSZMTF-UHFFFAOYSA-N 409.417 2.483 0 1 HEAF COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCN(C)C 7991816 JLHJQOTZSLWACS-UHFFFAOYSA-N 412.538 2.463 0 1 HEAF Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2c1 8320484 VZUUOOZVEKTEAF-CABCVRRESA-N 420.469 2.394 0 1 HEAF biogenic Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O 13781853 ISXOSYWWNMPFCC-UHFFFAOYSA-N 420.517 2.117 0 1 HEAF Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 27563933 XHBKSVZAJLCLRB-LBPRGKRZSA-N 400.385 2.208 0 1 HEAF C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28967349 VXEJFPVVOIXCFP-PSASIEDQSA-N 421.345 2.405 0 1 HEAF O=C(c1ccc(C(=O)N2CC[C@]3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1 96284347 NEPFACRPABARFH-DEOSSOPVSA-N 410.562 2.213 0 1 HEAF COc1cccc(N2CCN(C[C@H](O)COc3cc(=O)oc4ccccc34)CC2)c1 299839566 YTZJHDWIXNYJLD-SFHVURJKSA-N 410.470 2.364 0 1 HEAF COC(=O)c1ccc2nc([C@@H](C)n3ncc(I)c3C)[nH]c2n1 587181728 AWKMNYARRHHSMF-MRVPVSSYSA-N 411.203 2.463 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1)O2 587408358 FTFILFUQFXVXGN-FQEVSTJZSA-N 418.471 2.163 0 1 HEAF CC(=O)c1ccc2c(c1)[C@H](c1nncn1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962620499 AFQDQGFJZIXPFP-JKSUJKDBSA-N 400.435 2.354 0 1 HEAF CCCCC[C@@H]1Cc2c(C)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)c(C)c(O)c2CO1 2356722824 QTGDWRXXCISJSC-WMZFLQIJSA-N 410.507 2.237 0 1 HEAF COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@H](CC(=O)O)[C@H]([C@H]5C[C@H]41)[C@H]3N2 5986207 RJTMEFDVTNQHTN-CPHLOYQUSA-N 412.486 2.260 0 3 HEAF biogenic CCOC(=O)c1cccc(NC(=O)c2c(NCc3ccccc3)[nH]c(=O)[nH]c2=O)c1 15952730 XGHHUVPSRIFHKF-UHFFFAOYSA-N 408.414 2.104 0 3 HEAF CN(C)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H](OC(=O)NC4CCCCC4)CO[C@H]32)cc1 25212790 HQRVQHKBBGBXTJ-FUMNGEBKSA-N 417.506 2.076 0 1 HEAF biogenic COc1ccc(-c2coc3cc(OC(=O)[C@@H](N)CCC(=O)O)cc(O)c3c2=O)cc1 28712754 MPHLKWTZBSYFHH-HNNXBMFYSA-N 413.382 2.272 0 1 HEAF CCN(CC)C(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29469443 GLJAQQFMWIZSSR-LJQANCHMSA-N 416.518 2.342 0 1 HEAF CCOc1ccc(Cc2cc([C@H]3O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1 45316979 XEEROTCYZVZEEI-WRTQPQOASA-N 408.878 2.456 0 1 HEAF Cc1cc(O)c(=O)c(O)c2c1C[C@@H]([C@@](C)(O)CS(=O)(=O)c1ccccc1)CC2 72107622 LZTDORCVXUJSHY-QKKBWIMNSA-N 404.484 2.096 0 1 HEAF O=C(NCCN1CCCCC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 139299796 NWUZLWBDAIOLDC-UHFFFAOYSA-N 413.497 2.074 0 1 HEAF CCN(C)C(=O)c1ncncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701826 BGDPBEFRZBFQHR-UHFFFAOYSA-N 419.449 2.022 0 1 HEAF O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 474607064 INRFCWJEFIPMRA-LURJTMIESA-N 417.274 2.479 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C(C)=C2CC=C(C)[C@]2(O)[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]1OC(C)=O 2356593381 ISPCTZQUKDZMPY-VQYHLVFLSA-N 404.459 2.385 0 1 HEAF CCN(CC)C[C@@H](C)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 4676283 BFKISXYSRGTYFW-OALUTQOASA-N 409.596 2.490 0 1 HEAF CC(C)C[C@H](NC(=O)CCc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819073 KYJHBJPEBQLNOM-SFYKDHMMSA-N 412.486 2.053 0 1 HEAF O=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 28336534 VEVFBVVXXXWEMS-NRFANRHFSA-N 410.518 2.258 0 1 HEAF Nc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1 64541128 SWFOTPFEBKRYEM-GOSISDBHSA-N 410.909 2.084 0 1 HEAF O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1ccccn1 73240280 BPABKQIJZOOSGR-QFIPXVFZSA-N 402.458 2.089 0 1 HEAF COc1cc([C@@H]2OC[C@@H]([C@H](O)c3ccc4c(c3)OCO4)[C@H]2CO)cc(OC)c1OC 85833588 AYCWAZBZIGHZRC-LYDRAKHJSA-N 418.442 2.471 0 1 HEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C 95716893 RKZAWSNVBKVBTN-RZQQEMMASA-N 419.547 2.079 0 1 HEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95900933 RVCZJXOSFIZTQF-FDGCKHTNSA-N 414.502 2.336 0 1 HEAF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(OC)C2=O)cc1O 141089735 KZAMHMNWXLAWFI-UHFFFAOYSA-N 415.398 2.268 0 1 HEAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)c(F)cc2[nH]1 586937532 GENVNAKCTUEGCQ-ZETCQYMHSA-N 402.249 2.238 0 1 HEAF COc1ccc(-c2nn(CC(N)=O)cc2[C@H]2NCCc3c2c(C(C)C)nn3C)cc1 962917921 HJWQNQNRXNSGKW-JOCHJYFZSA-N 408.506 2.136 0 1 HEAF Cc1c(O)ccc2c1[C@](CCC(=O)O)(c1ccc3c(c1)CCC(=O)N3)N[C@H](C(=O)O)C2 963465267 AXJBLWWYRDWSIO-SBUREZEXSA-N 424.453 2.293 0 1 HEAF COc1c2ccoc2c(S(=O)(=O)N2CCOCC2)c2oc(C)c(C(C)=O)c(=O)c12 1857616754 BPUNNGLPTXAQDO-UHFFFAOYSA-N 421.427 2.080 0 1 HEAF CCCC[C@H](O)CCCCCC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356295142 FXXMVGILXWLPFO-ROUUACIJSA-N 406.551 2.389 0 1 HEAF C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CCN1 26470224 BONOVMVFLNIRBP-NSHDSACASA-N 400.385 2.160 0 1 HEAF COC(=O)c1cc([C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)ccc1O 26998309 NQYRSYDBGGSHBM-FQEVSTJZSA-N 411.458 2.192 0 1 HEAF COCc1cc(N(C)C[C@H]2CCc3nc(N)nc(N)c3C2)cc(COC)c1COC 28123265 VJFGAIISPFWMAS-AWEZNQCLSA-N 415.538 2.322 0 1 HEAF NC(=O)C[C@H](N)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 28827003 JMVFRBIAXHMBPB-HKUYNNGSSA-N 417.402 2.489 0 1 HEAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95887669 ZCDZHCWZNJFIKB-NONVJHHQSA-N 417.333 2.239 0 1 HEAF O=C(C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccccc1 95907065 PYJWGHAHNKBDFY-UFYCRDLUSA-N 403.523 2.233 0 1 HEAF CN1CCC(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)CC1 96283088 HCYZKNADGIAYSL-UHFFFAOYSA-N 414.531 2.175 0 1 HEAF CC(C)[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1)C(=O)O 96283140 YSDFXYRRJDGACI-HKUYNNGSSA-N 412.490 2.006 0 1 HEAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NC[C@H]5COCCO5)[nH]c4C)ccc3[nH]2)n1 115863158 IEJLDQDLJZGGHB-HNNXBMFYSA-N 422.445 2.370 0 1 HEAF Cc1cc(C)nc(N[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2nc(C)ccc2-n2nccn2)n1 473170666 HAWQRDSWPJCVAT-IXDOHACOSA-N 404.478 2.235 0 1 HEAF COc1ccc([C@@]2(CNC(=O)CCC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587388125 WPIHICWNXNWIDC-QFIPXVFZSA-N 412.442 2.428 0 1 HEAF COc1cc2c3c(c1)O[C@@H](c1c(COP(=O)(O)O)cnc(C)c1O)[C@@H](C2)C3=O 587449464 OXECYQLFKIEYTP-KPZWWZAWSA-N 407.315 2.202 0 1 HEAF COc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(OC)c1C 587787753 OSFVBFVIVRZQMT-UHFFFAOYSA-N 424.501 2.306 0 1 HEAF Cc1c(O)ccc2c1[C@@](CCC(=O)O)(c1ccc3c(c1)CCC(=O)N3)N[C@H](C(=O)O)C2 963465265 AXJBLWWYRDWSIO-GAJHUEQPSA-N 424.453 2.293 0 1 HEAF Nc1ccccc1NC(=O)/C=C/c1cn([C@@H]2C[C@@H](CO)N(Cc3ccccc3)C2)nn1 1772585865 CTWOFTWQZAJGOE-WNGAPAKLSA-N 418.501 2.320 0 1 HEAF COc1cc(CNC(=O)COC(=O)CC(C)C)c(I)cc1O 1857757458 DVIUDPYYDXHSFN-UHFFFAOYSA-N 421.231 2.211 0 1 HEAF CN1CCN(C(=O)[C@H]2CCC[C@H](NCc3cccc(Cl)c3)CN(C)C(=O)C2)CC1 2356301605 BWVZQLAPJLJYQZ-ICSRJNTNSA-N 420.985 2.221 0 1 HEAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@H](O)[C@H]2O)cc1 2356305330 GQIINMLUQKZVPO-ILRDRHFLSA-N 410.392 2.046 0 1 HEAF CC[C@H](OC(C)=O)[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(OC)c3OC(C)=O)[C@@H]2O1 2356465214 KHLTVNGWJNYUGB-HPZZRFSDSA-N 408.403 2.340 0 1 HEAF COc1cc2c(c(OC)c1OC)OC[C@H](c1cc(O)c(OC)c(OC)c1O)[C@H]2O 14616681 NBOVJURIMDHEEI-RISCZKNCSA-N 408.403 2.350 0 1 HEAF biogenic,in-vitro Cc1c(N2CCN(C)CC2)c(N)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c12 27518316 LZDVVCPPOVNEIX-UHFFFAOYSA-N 410.449 2.470 0 1 HEAF CC(C)C[C@@H](C[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)O 29344024 ORCAYNFJASFGSA-HNNXBMFYSA-N 414.395 2.004 0 1 HEAF COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1 95901531 KXSIODNMTPRENB-LBLLVPRASA-N 404.463 2.308 0 1 HEAF COc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccc(C(F)(F)F)cc1)c(C)[n+]2[O-] 102252763 PMDQRRUIEVRBTN-UHFFFAOYSA-N 407.348 2.372 0 1 HEAF COc1cc(OC)nc([C@H](c2ccccc2NS(=O)(=O)C(F)(F)F)N(C)C)n1 103185339 GCRTYNXGJJVYFH-AWEZNQCLSA-N 420.413 2.406 0 1 HEAF O=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(-c4nccnc4F)c3CCN12 149270294 BQZQFDZRXQZAGE-UHFFFAOYSA-N 415.432 2.438 0 1 HEAF COc1ccc([C@@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)OCO4)cc1OC 198345017 ZIVWFFXZRCQCCB-FQEVSTJZSA-N 411.410 2.188 0 1 HEAF C[C@@H]1CCN(c2ncc3[nH]c(C4(n5cccn5)CC4)nc3n2)C[C@@H]1C(=O)N1CCCC1 221110342 HEAIEEPDCXJUPZ-CVEARBPZSA-N 420.521 2.172 0 1 HEAF CNS(=O)(=O)NCc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 586943263 XWDAYVXDAOMVSF-UHFFFAOYSA-N 405.318 2.304 0 1 HEAF COc1cc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2cn1 586945300 FZECKQMPMOUMNI-ZDUSSCGKSA-N 402.476 2.399 0 1 HEAF NC(=O)c1cccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c12 586946439 XVRHLJZLSCEVHS-UHFFFAOYSA-N 402.457 2.462 0 1 HEAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCCC2 1857744695 ZWUICGDUBQOGNC-UHFFFAOYSA-N 424.375 2.314 0 1 HEAF C[C@@H]1C(=CC(=O)OCCN(C)C)CC[C@@H]2[C@@H]1C(=O)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]12C 2356574287 UKRGCJXIGJFLCC-DIFZBVBBSA-N 421.578 2.429 0 1 HEAF CS[C@]12Cc3ccccc3N1C(=O)[C@]1(SC)CC3=CC=C[C@H](O)[C@@H]3N1C2=O 2356663141 VMAQUOXNRYDJGR-ACZWYYKOSA-N 400.525 2.166 0 1 HEAF O=C(N[C@@H]1CN(Cc2ccc(CO)o2)CCC[C@@H]1O)c1ccc(OCC2CC2)cc1 2356850195 QAJRNZRGWDARDA-YADHBBJMSA-N 414.502 2.316 0 1 HEAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@H](CC(=O)NCc2ccco2)C1 61922967 UJQOBSAIDCFIHE-KRWDZBQOSA-N 419.522 2.313 0 3 HEAF Nc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3cc(N)cc4c3N(CC4)C2=O)cc1 13835644 FMFKDGNEGFCHBU-QFIPXVFZSA-N 411.465 2.347 0 1 HEAF CO[C@@]1(c2ccc3c(c2)OCO3)OC[C@@H]2[C@@H](c3ccc4c(c3)OCO4)OC[C@@]21O 14855349 IHPWPTVYOWMNJM-OOBDGNPPSA-N 400.383 2.092 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 27434388 QKTYVMYSLMOANV-RYUQWBKWSA-N 416.514 2.374 0 1 HEAF Cc1ccc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2c1 28702823 VGFBXKOTMBTODI-UHFFFAOYSA-N 412.519 2.451 0 1 HEAF COc1ccc(CNc2nc(NC[C@@H](O)CO)nc3cc(OC)c(OC)cc23)cc1 82126636 PSPDVZIKIZVQKL-CQSZACIVSA-N 414.462 2.033 0 1 HEAF CN1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 95878944 RUZRMCDDRQBRDU-RRGOUWDNSA-N 419.525 2.281 0 1 HEAF O=C(NCc1ccccc1)[C@@H]1N[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@H]1CO 95879525 FDRKDQHTYZNQGL-YXPKMTABSA-N 415.493 2.083 0 1 HEAF O=C(Cc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95893670 RHCFPPSGWXTVMU-WMTXJRDZSA-N 420.509 2.358 0 1 HEAF O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(F)cc1 95903387 HLEVUUGCLHHQOW-AQNXPRMDSA-N 419.497 2.148 0 1 HEAF O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931484 XGSGIVHSKLTSTI-UHFFFAOYSA-N 409.467 2.299 0 1 HEAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CCC[C@@H](N)C1 145154816 QVLHMFIFIGHQBW-CYBMUJFWSA-N 409.469 2.383 0 1 HEAF Cc1ccc(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1 169688342 XWAOMTCTZVMLEQ-UXHICEINSA-N 410.470 2.180 0 1 HEAF COc1ccc(-c2c(-c3nn(C)c4ncnc(-c5ccn(N)n5)c34)cnn2C)cc1F 169706088 FJSIXZSCBKBVQQ-UHFFFAOYSA-N 419.424 2.156 0 1 HEAF CCOC(=O)C1CCN(C[C@H](c2ccccc2)N2CCN(CCOC)CC2)CC1 198338360 MJJQJIIBNYYEDT-JOCHJYFZSA-N 403.567 2.267 0 1 HEAF CN(CC(=O)O)c1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587571484 LHBBHMGHWZGXBN-YLJYHZDGSA-N 407.382 2.406 0 1 HEAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CNC(=O)Nc3ccccc3OC)O2)no1 2356611416 WCVXKIGEMWPGLX-YJLNNSPDSA-N 405.451 2.102 0 1 HEAF Cc1nnc(N2CCC[C@H](C(=O)NCCN(C)C)C2)c2nn(-c3ccccc3)c(C)c12 8594639 RATOXHCABPGMPQ-SFHVURJKSA-N 421.549 2.327 0 1 HEAF CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 13735505 NQWRDUFQBRVWGU-XMSQKQJNSA-N 411.546 2.393 0 1 HEAF CC(C)[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN(C)C 82082631 OJOPMSDMMOLZQB-INIZCTEOSA-N 409.508 2.279 0 1 HEAF NCCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208808 QUOBCFQRUNGXPO-GOSISDBHSA-N 417.469 2.342 0 1 HEAF c1cnc([C@@H]2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)cn1 84652197 KMZJXYXFZMVEKV-SFHVURJKSA-N 415.567 2.361 0 1 HEAF COc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@@H]1O 98186488 IXGMDIBYUXOUSR-AKWBHNSASA-N 407.883 2.068 0 1 HEAF Nc1ncnc2c1ncn2C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 169316748 PRSXSYZAZRMDON-QGZVFWFLSA-N 416.441 2.321 0 1 HEAF CCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C 169701791 IGHYHDUCVCKKBP-UHFFFAOYSA-N 421.465 2.058 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C 299812562 MULICLCRGFYQJF-BTGQCZLCSA-N 406.519 2.432 0 1 HEAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(C)ccnc3[nH]2)cc1 586940578 XWJMFTGHIPYSMP-INIZCTEOSA-N 413.503 2.217 0 1 HEAF Cc1ccc2nc(C3CCN(C(=O)NC4CCN(S(C)(=O)=O)CC4)CC3)[nH]c2c1 586955049 DUSVKQAMBJHVNJ-UHFFFAOYSA-N 419.551 2.184 0 1 HEAF Cc1c(C(=O)N2CCC[C@H](C(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857607058 FHWRHVPLEMUUOM-LBPRGKRZSA-N 408.384 2.321 0 1 HEAF O[C@@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1CNC1CCOCC1 2356287569 LQLITWLSOBIMQT-KSEOMHKRSA-N 402.491 2.473 0 1 HEAF Nn1c(CCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2 59855486 WCNGVFDLZVYEJL-UHFFFAOYSA-N 418.545 2.139 0 1 HEAF CNC[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95732377 DTSMYPYKMZUDTF-AVYPCKFXSA-N 422.522 2.481 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@H]1CO 95903287 XHDRGBQMMXWPPT-IKGGRYGDSA-N 408.499 2.018 0 1 HEAF COC[C@H](C)Nc1nc(-c2ccc(N3CCOCC3)cc2)cc2ncn(C)c(=O)c12 115624069 DMKBRZKLAVEPDK-HNNXBMFYSA-N 409.490 2.279 0 1 HEAF O=S(=O)(C[C@]12[C@H]3[C@@H]4[C@@H]5[C@H]1[C@H]2[C@](Br)([C@@H]34)C51OCCO1)c1ccccc1 195440056 LPJIMKSTCPWMPF-PDQOZCDTSA-N 409.301 2.089 0 1 HEAF CCOC(=O)c1cc(Br)c2[nH]c(CCCNS(=O)(=O)CC)nc2c1 586942592 OBSGDBRHYHDXBU-UHFFFAOYSA-N 418.313 2.374 0 1 HEAF O=C(O)c1nn(Cc2nc3cc(Cl)cnc3[nH]2)cc1I 587185341 IYMVSWYDTNBHQU-UHFFFAOYSA-N 403.567 2.159 0 1 HEAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(N[C@H]5CC[C@H](O)CC5)ncnc43)C2)n1 1772627821 LKVNNMPNJREALJ-LNTUMIRASA-N 421.505 2.379 0 1 HEAF CC=C1CN2[C@H](OC)C[C@@]34C(=Nc5cc(OC)ccc53)[C@H]2C[C@H]1[C@]4(CO)C(=O)OC 2356646114 QEUORUMWWMJRLO-GXPWSOSZSA-N 412.486 2.197 0 1 HEAF Cc1cc(O)c2c3c1OC(C)(C)[C@@H](O)CO[C@]31Oc3cccc(O)c3[C@@]2(O)[C@@H]1C 2356835486 KSGNIQUGUIWFEO-RUPABSFVSA-N 400.427 2.386 0 1 HEAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)N2CCOCC2)n1 2356851642 QICCZLHYBJLLDM-BZSNNMDCSA-N 411.506 2.265 0 1 HEAF COCCN1CCN(c2nc(C(=O)Nc3ccc(NC(C)=O)cc3)cs2)C1=O 205358944 CTBSAZVWCNTCPV-UHFFFAOYSA-N 403.464 2.242 0 3 HEAF CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15958202 PGKZDBLPSWBQQE-GDIGMMSISA-N 423.469 2.089 0 1 HEAF biogenic Cc1cccc(N2CCN(C(=O)c3noc4ncnc(N5CCOCC5)c34)C[C@@H]2C)c1 20993633 MUJAODLAEMZIGX-INIZCTEOSA-N 422.489 2.114 0 1 HEAF CCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1 72114983 LGCMWVFFANEOOU-FTWQHDNSSA-N 412.935 2.460 0 1 HEAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](C(N)=O)(C4)C3)C1 101371171 VHQZXUBTPDOCIZ-LTZDGOPXSA-N 407.511 2.402 0 1 HEAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCCCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 169299238 UJZZXCPUMDIVQI-AOOVSPCUSA-N 408.498 2.161 0 1 HEAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c(O)nc(N)nc3[nH]2)c1 587048652 KXFFWJCOGGGUPI-UHFFFAOYSA-N 417.857 2.604 0 1 HEAF Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 653702271 KOUAUIYDHAPKFX-UHFFFAOYSA-N 417.520 2.201 0 1 HEAF CCOC(=O)[C@H]1C(=O)N2CCCc3cccc(c32)[C@@]12NCCc1c2c(C(C)C)nn1C 962921240 SKOKQWYTYSPCTI-DVECYGJZSA-N 422.529 2.405 0 1 HEAF COc1cccc2cc3c(nc12)[C@@](C(=O)O)(c1ccc2c(c1)NC(=O)CO2)NCC3 963051320 YMJFRXNQCPFCGT-JOCHJYFZSA-N 405.410 2.048 0 1 HEAF O[C@H]1C[C@@]2(n3cnc4c(NCc5cc(F)ccc5F)nc(Cl)nc43)C[C@H]2[C@H]1O 1772611205 JTESUQCWWMOESR-XFFUPTALSA-N 407.808 2.211 0 1 HEAF COc1ccccc1N1CCN(C/C(=C\c2ccccc2)C(=O)NCC(=O)O)CC1 1772634413 AKRBRIQFRYNZGG-XDJHFCHBSA-N 409.486 2.102 0 1 HEAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1ccnn1C 1857589640 VZSHROWFLWBPFT-UHFFFAOYSA-N 417.473 2.245 0 1 HEAF CC(C)[C@@H]1C[C@H](O)[C@]2(C)[C@H](O)CC[C@](O)(COC(=O)C=Cc3ccccc3)[C@H]2[C@H]1O 2356448096 OQYXNMAUHPTYLJ-UPCFSRMUSA-N 418.530 2.149 0 1 HEAF COc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1 919754 ZNKJABQMSWJXPD-UHFFFAOYSA-N 409.475 2.348 0 3 HEAF Cn1c(CCNS(=O)(=O)c2ccc(F)cc2)nnc1SCc1cccnc1 4932657 IIUDNRFYOZVALL-UHFFFAOYSA-N 407.496 2.163 0 3 HEAF COc1cc2nc(NC[C@@H](O)CO)nc(NCCc3ccc(F)cc3)c2cc1OC 82130720 LXGJLPXTVWWDRV-OAHLLOKOSA-N 416.453 2.206 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3C(=O)N3CCO[C@@H](CO)C3)cc2F)cn1 224776585 HPCWCBVWQHGZCA-OAHLLOKOSA-N 408.433 2.365 0 1 HEAF CCn1nc(C)c([C@@]2(CC(=O)C(=O)OC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587431741 LZHUAAQPSPXDEU-QRQCRPRQSA-N 412.442 2.304 0 1 HEAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](OCC(=O)c1ccc(F)cc1)CC(=O)N2 1772604104 GDNAHOIDDUAEIH-AWEZNQCLSA-N 421.392 2.269 0 1 HEAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](OC(=O)c1ccc(F)cc1)CC(=O)N2 1772637440 WJRJPUSRARXKMP-LBPRGKRZSA-N 407.365 2.226 0 1 HEAF Cc1cc(O)c2c3c1OC(C)(C)[C@@H](O)CO[C@]31Oc3cccc(O)c3[C@@]2(O)[C@H]1C 2356835484 KSGNIQUGUIWFEO-OWWVNUAUSA-N 400.427 2.386 0 1 HEAF CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO 6350777 SZENJCIOLUJFRS-HOIFWPIMSA-N 419.474 2.023 0 3 HEAF COc1ccc([C@@H]2c3cc4c(cc3O[C@@]3(OC)COC(=O)[C@@H]23)OCO4)c(OC)c1 1640580 DCTYZTVYCGVAFU-SBHAEUEKSA-N 400.383 2.473 0 1 HEAF CC(=O)Nc1cccc(N2CCN(CC3CCN(S(=O)(=O)C(C)C)CC3)CC2)c1 13703875 IKQRMTVLIXROJJ-UHFFFAOYSA-N 422.595 2.217 0 1 HEAF CC(=O)OCC1=C2C(=C[C@@]3(C)OC(=CC3=O)[C@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O 15158957 YTEYHONRQJVJGB-CKRFGLGXSA-N 416.426 2.447 0 1 HEAF biogenic COC(=O)[C@]12C[C@H]3C[C@@H]4[C@H](C)OCN(CCc5c1n(c1cc(OC)ccc51)C3=O)[C@@H]42 28375963 DNEVHIXJXTXNST-ZCXXRNCPSA-N 410.470 2.344 0 1 HEAF O=C(NCCN1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 28569542 AKXAUEKOTGWTIF-UHFFFAOYSA-N 418.497 2.115 0 1 HEAF O=C(C1CC1)N1[C@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21 95894073 AHOMLUZFUZINTF-XUVXKRRUSA-N 416.474 2.100 0 1 HEAF O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(F)cc1 95903386 HLEVUUGCLHHQOW-HSALFYBXSA-N 419.497 2.148 0 1 HEAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299887709 ZHDZEEIJVYTPGV-RTKVZEKBSA-N 402.535 2.459 0 1 HEAF Cn1cc([C@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587579704 FPOCUOAUXCJQKY-REWPJTCUSA-N 421.453 2.315 0 1 HEAF O=C(O)c1cnc2n(c1=O)C=CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590671 SZTNSXATUFQVLS-OPAMFIHVSA-N 418.361 2.379 0 1 HEAF COc1cccc(NC(=O)N2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)c1 4270919 MKUUEGJWQZFOFN-RBUKOAKNSA-N 414.506 2.209 0 1 HEAF biogenic O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)[C@@H]1Cc2ccccc2O1 26989699 FWDLFXCIZVLKES-VQLPIKNLSA-N 402.487 2.466 0 1 HEAF Cc1c(-n2nnc3[nH]nc(Nc4ccccc4)c3c2=O)c(=O)n(-c2ccccc2)n1C 40413976 SVEWMIOXOBNQNV-UHFFFAOYSA-N 414.429 2.045 0 1 HEAF O[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H]1O 98186607 YPCLFHBYRDLMJY-PVXIVEMSSA-N 422.308 2.168 0 1 HEAF Cc1cnc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc1C 116828448 ORNLGBMXOLRNAE-HOTGVXAUSA-N 407.453 2.022 0 1 HEAF COc1ccc(Cl)cc1-c1c(NC(=O)c2cnn3cccnc23)cnn1CCO 169061506 JWMNWMLDJKHWSK-UHFFFAOYSA-N 412.837 2.499 0 1 HEAF O=C(O)c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2 218934133 VYLMXAIDANNJAZ-XZDHIHRUSA-N 406.482 2.472 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@H](O)[C@@H]2[C@]2(C)C[C@H](O)[C@@]12O 257500979 OEBGQVIRXPDBGY-IFPJOWFLSA-N 418.486 2.028 0 1 HEAF endogenous,in-man COc1ccc2c3c1O[C@@]14COC(=O)[C@@]5(C)C[C@@]6(C=C[C@]51OC)[C@@H](C2)N(C)CC[C@]364 504767935 PZKAYVANKZBCJJ-PTYXBGBWSA-N 409.482 2.233 0 1 HEAF biogenic CN(Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3)S(=O)(=O)c1ccc(Cl)cc1 586928624 GJPUMQRKVVNJNH-UHFFFAOYSA-N 406.851 2.368 0 1 HEAF N=c1[nH]c2nc(-c3ccc4ncc(I)n4c3)nc-2c(Cl)[nH]1 587186334 HWNAWVYKBNXQET-UHFFFAOYSA-N 411.594 2.290 0 1 HEAF C[C@@H](CNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1 6930369 NNJMPBATAGSDQY-AWEZNQCLSA-N 402.472 2.101 0 3 HEAF C=C(C)C(=O)O[C@H]1C[C@@H](C)C2=CC(=O)[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 15158953 QGSLMVGRLUHZPH-VNBSIWGGSA-N 402.399 2.056 0 1 HEAF biogenic CCOC(=O)[C@H](Cc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O 29340922 QICHJVAYOFKCAC-OALUTQOASA-N 410.470 2.183 0 1 HEAF Cn1c(=O)c2c(nc(SCCc3ccc(Br)cc3)n2C)n(C)c1=O 95563869 QLVOAICPMUYEEH-UHFFFAOYSA-N 409.309 2.068 0 1 HEAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(C(N)=O)no1 118710823 QSJGIESZNXGGAE-UHFFFAOYSA-N 400.391 2.380 0 1 HEAF CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(COC(=O)/C=C(\C)CCO)[C@]1(C)[C@]21CO1 195890402 RMSNSMQSVVPVHV-LFBQHXJMSA-N 420.502 2.463 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NC4CCC(F)(F)CC4)nc23)N1 205049185 POFRUQZCHGAJQU-QPEQYQDCSA-N 417.420 2.474 0 1 HEAF CO[C@H]1CCS(=O)(=O)N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1 223895208 BUDBXKZTTOBKNX-HOTGVXAUSA-N 424.469 2.484 0 1 HEAF C[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224715322 IQGWLLCUAZDJKA-LBPRGKRZSA-N 402.451 2.191 0 1 HEAF NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1ncc(CO)s1 1857534484 HSHRFJIDBGHTKO-CQSZACIVSA-N 411.409 2.474 0 1 HEAF CCc1nc2ccc(C(=O)NCCNC(C)=O)cn2c1N(C)Cc1ccc(OC)cc1 61898909 KWXVORILUARHKA-UHFFFAOYSA-N 423.517 2.408 0 3 HEAF CC(C)C(=O)Oc1cc(CO)ccc1[C@@](O)(CO)COC(=O)/C=C/c1ccccc1 5359164 MYUCSSVFNJYWLH-BDTMADQZSA-N 414.454 2.177 0 1 HEAF CN1C[C@@H]2C[C@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 13650286 PXIFXFKXRUPRNO-KBPBESRZSA-N 412.396 2.255 0 1 HEAF CCOCCN1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@H](C)C2=O)C1 26377127 MIPGLAKJESYWKY-DLBZAZTESA-N 402.491 2.491 0 1 HEAF C[C@@H]1COc2c(N3CC[C@@]4(CCN(C)C4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 26377511 DHQPKBZHHIDWLS-XUSGNXJCSA-N 401.438 2.324 0 1 HEAF COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(C)cc2)cc1 45283661 CFTNVBRVUMZWLO-LJQANCHMSA-N 403.504 2.489 0 1 HEAF COc1ccccc1N1CCN(CC[C@@H](O)CNC(=O)c2cc3ccccc3[nH]2)CC1 66155281 YWTBTOHAYFANIT-LJQANCHMSA-N 422.529 2.480 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O 95688425 AQVJCVRFMZPTMV-CLCXKQKWSA-N 406.527 2.312 0 1 HEAF CCCN1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO 95866937 NWPVZRYQGHUYAI-PBASOCQRSA-N 413.493 2.116 0 1 HEAF CC(C)(C)OC(=O)N1C[C@H](c2nc3cccc(S(N)(=O)=O)c3[nH]2)C(F)(F)C1 587132760 UVGGMHILIHAINJ-SECBINFHSA-N 402.423 2.180 0 1 HEAF O=C(N[C@@H]1CCc2cccnc21)c1cnn(CCNCc2nc3ccccc3[nH]2)c1 1857533606 RDXMFZQPLQVPHF-LJQANCHMSA-N 401.474 2.362 0 1 HEAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@@H]3CC[C@]2(O)C(=O)CO)C1 2356483888 BKVRCCPOLGHPGO-PMYIWIILSA-N 406.519 2.432 0 1 HEAF COCn1cc([C@@H]2[C@H](CO)OC(=O)[C@]23CC(=O)Nc2cc(O)ccc23)c2ccccc21 2356499732 JBXWPBFPRJEQLO-WPYKKVEZSA-N 422.437 2.232 0 1 HEAF CCCS(=O)(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Nc1ccc(C(C)C)cc1 2356543919 VZFKJEFBJHQNCM-ZJPYXAASSA-N 412.508 2.223 0 1 HEAF CCO[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)CC(=O)OC 2356793686 HLKPIATXVPGPCY-ZETCQYMHSA-N 412.078 2.238 0 1 HEAF CCOC(=O)N1CCC(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)CC1 3007419 IVKJTUAJUGKLBT-UHFFFAOYSA-N 418.519 2.453 0 3 HEAF CCOC(=O)C1=CN(Cc2ccc(Br)cc2)S(=O)(=O)N(C)[C@H]1C 253978750 ALQPSTUXVGAPSW-NSHDSACASA-N 403.298 2.277 0 3 HEAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1cnccn1 4546882 ZKAZXAFQLHQSQD-IEBWSBKVSA-N 406.527 2.199 0 1 HEAF CC1(C)S[C@H]2[C@H](NC(=O)NCCc3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O 28253848 OXCKOCHDTGPFMM-RYRKJORJSA-N 413.499 2.197 0 1 HEAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)N2CCCNCC2)cs1 82070752 VJTSVXANQJYHEA-AWEZNQCLSA-N 402.520 2.149 0 1 HEAF CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(N)nc3n(C)c2=O)c1F 84635709 QOMAVDVRJHWHNF-UHFFFAOYSA-N 409.418 2.008 0 1 HEAF CNc1snc(SCc2nnc3ncc(-c4ccc(F)cc4)nn23)c1C(N)=O 95556261 NTGDDURYFNVYNC-UHFFFAOYSA-N 416.467 2.215 0 1 HEAF COc1cnc(OC)n2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc12 103194078 HHGYGSZRHUBDTM-UHFFFAOYSA-N 404.235 2.249 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cccc(F)c4)C(=O)[C@@H]3[C@@H]3CCCN32)cc1 169290240 RSRBEFAXRWZFBV-YRPNKDGESA-N 406.461 2.430 0 1 HEAF Nc1nc(O)c2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2n1 586961276 QXQUUCGZAMIKRL-BNOWGMLFSA-N 414.491 2.335 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCOCC3)nc3ccccn3c1=O)O2 587394318 FBSYCRGSYLHBNY-KRWDZBQOSA-N 406.442 2.128 0 1 HEAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]1)(C3)C2 587968474 DMNQLJOARKTHJW-FFOULKJOSA-N 415.515 2.231 0 1 HEAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CC[C@@H]3CN[C@H](C(=O)O)[C@H]3C2)N1 962692495 FHKZZOFNKSQZOK-FYDXWLTDSA-N 416.371 2.111 0 1 HEAF NCCCCN(CCCCN)Cc1ccc(CN(CCCCN)CCCCN)cc1 13553208 BURQHVSCJSJJNU-UHFFFAOYSA-N 420.690 2.246 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(NC(C)=O)ccc3nc2-1 26402683 FZHSVGBJZBHVBR-QFIPXVFZSA-N 405.410 2.038 0 1 HEAF O=P(O)(O)C(O)(CCCCCN1CCC(c2ccccc2)CC1)P(=O)(O)O 27202733 AFZKSNGXUQBUME-UHFFFAOYSA-N 421.367 2.428 0 1 HEAF Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc(N)c2)c1 27894470 YCYRSUOXTJMLEE-UHFFFAOYSA-N 418.519 2.329 0 1 HEAF O=C(O)c1cn(-c2ccc(O)cc2)c2nc(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O 28457476 ZJZAEHUVMPXWTN-KPZWWZAWSA-N 424.432 2.117 0 1 HEAF COc1cc2nc(NC[C@H]3CCCO3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82131085 WALRNQCUYZGXHA-HIFRSBDPSA-N 415.494 2.319 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccccc2)O[C@@H]1CO 95904616 SSQYPZIBUMVVPD-BRWVUGGUSA-N 402.451 2.350 0 1 HEAF CC(=O)N[C@H]1CC[C@@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H]1CO 95906529 LQOUMAMZVDSZDN-JYJNAYRXSA-N 403.401 2.262 0 1 HEAF CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23 169308100 DRBVUHJDRZINML-UHFFFAOYSA-N 415.515 2.357 0 1 HEAF in-vitro CC[C@@H](O)C[C@@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169334547 WXCVDEUJZBRYIT-DWZIXPGHSA-N 403.475 2.060 0 1 HEAF N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(CC2CCCCC2)CC1 299819078 ADCQVZYOHBEEDR-UHFFFAOYSA-N 400.571 2.113 0 1 HEAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H](N)CP(=O)(O)O)[nH]c4c3)o2)cc1 586922197 KGGSLEOOTZGCKP-ZDUSSCGKSA-N 415.346 2.466 0 1 HEAF COC(=O)[C@]1(CC(=O)c2ccn(C)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587765309 SLFNSGGYNBROMB-XTZNXHDOSA-N 424.270 2.497 0 1 HEAF O=C(O)C[C@H]1COc2cc(OCc3cccc(N4CCS(=O)(=O)CC4)c3)ccc21 653724724 CGYXDWGFPYOEIT-INIZCTEOSA-N 417.483 2.451 0 1 HEAF COC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1 1857556251 VUCDCRBMCWPOAL-MRXNPFEDSA-N 413.547 2.364 0 1 HEAF C[C@@H](CC(=O)N1CCC(O)([C@H](C)n2cnc3c(cnn3C)c2=O)CC1)c1ccccc1 1857637216 VFZGEGYKHZBWLQ-IRXDYDNUSA-N 423.517 2.238 0 1 HEAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@H](OCc3nc4cccnc4[nH]3)C2)cc1 2356302344 SKTGDJGRWWRZJW-DOTOQJQBSA-N 404.467 2.101 0 1 HEAF CCOC(=O)C=C1CC[C@@H]2[C@H](C(=O)[C@H](O)[C@H]3[C@@](C)(C(=O)OC)[C@@H](O)CC[C@]23C)[C@@H]1C 2356540429 XNWMGVQQWDGSEE-MNVVPHJKSA-N 422.518 2.038 0 1 HEAF C[C@]12[C@@H](O)C[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 2356564664 XJQLUUYKMFPVPJ-YDKGFSIVSA-N 418.530 2.328 0 1 HEAF O[C@@H]1[C@H](NCc2ccc3c(c2)OCO3)[C@H]2CO[C@@H](O2)[C@H]1n1cc(-c2ccccc2)cn1 2356647893 XIWYDCKGLMENKU-ZQGJOIPISA-N 421.453 2.094 0 1 HEAF Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)o1 8883998 CYXLSGGLQRJZBJ-UHFFFAOYSA-N 402.835 2.210 0 3 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cc(C)nn2C(C)(C)C)C1 61930181 LDDXHPUNCQLMCR-IBGZPJMESA-N 412.556 2.045 0 3 HEAF C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(C(=O)O)c1)C(F)(F)F 13760194 XOLLHBOERUGRSY-INIZCTEOSA-N 417.361 2.469 0 1 HEAF COC(=O)CCC(=O)OCn1c([S@](=O)Cc2ccccn2)nc2ccccc21 26001999 IFGJOYIYMFLHDY-NDEPHWFRSA-N 401.444 2.193 0 1 HEAF Nc1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1 27406997 SYRBZUQRQPSKJY-QAPCUYQASA-N 423.448 2.082 0 1 HEAF C[C@H](NC(=O)Cc1cccc(Cl)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21 28899624 TYVIBVCYDWBTNJ-DJJJIMSYSA-N 412.877 2.051 0 1 HEAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)NC[C@@H]1C 95690284 PXLHMJKVTIIEQJ-KHYOSLBOSA-N 406.527 2.310 0 1 HEAF CN1CC[C@H](n2cc(S(=O)(=O)[C@@H]3C(Cl)=N[C@@H]4SC=CN43)c3cccnc32)C1 169720153 XZRFRVDFACBFSQ-JECHBYEQSA-N 423.951 2.467 0 1 HEAF C[C@H](COc1ccccc1)N[C@H](C)[C@H](O)c1ccc(O)c(CS(=O)(=O)N(C)C)c1 221647125 QYJIFPYUVFBTRF-ZOCZFRKYSA-N 422.547 2.263 0 1 HEAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(Br)cnc(Cl)c2[nH]1 587205185 ZEWNTZQAFKINSW-QMMMGPOBSA-N 402.680 2.453 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760462 KEYFMBPKUYPIJA-GDAOTKPNSA-N 413.287 2.359 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)c(C)c(C(C)C)c1C(=O)SC 2356625171 CQPBGBNJEZUZBV-MQHVKRHISA-N 414.520 2.145 0 1 HEAF Cc1nn(C)c(Cl)c1S(=O)(=O)N(Cc1ccco1)c1ncnc2nc[nH]c12 13831595 UXCNCOQQSLYFAJ-UHFFFAOYSA-N 407.843 2.037 0 1 HEAF COC(=O)c1c(OC)cc(C)c2c1Oc1c(c(C)c(O)c3c1[C@H](O)OC3=O)OC2=O 14715885 MQDDEDPDQWWJHK-HXUWFJFHSA-N 416.338 2.290 0 1 HEAF biogenic COc1cc2nc(N(C)CCCN(C)C(=O)c3cccnc3)nc(N)c2cc1OC 26569560 BRJAKUFMBZSHHV-UHFFFAOYSA-N 410.478 2.223 0 1 HEAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)c1ccccc1 28366945 USYLUNDCZMJZNF-OALUTQOASA-N 401.894 2.140 0 1 HEAF CN(C)c1ccc(-c2cn(-c3ccc(OCCOCCOCCO)cc3)nn2)cc1 28701634 RHSZYIDPTHMWBF-UHFFFAOYSA-N 412.490 2.405 0 1 HEAF CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(O)c1OC 64448449 BXLOXSAIDXDVKJ-NSHDSACASA-N 404.248 2.220 0 1 HEAF O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95894536 QALVRHUHRKABFC-GPXNEJASSA-N 420.509 2.358 0 1 HEAF Cn1cnc(S(=O)(=O)N2CCc3ccc([C@H](CN)Cc4ccccc4)cc3C2)c1 114243938 MQKGQXOJHAOIEO-FQEVSTJZSA-N 410.543 2.452 0 1 HEAF CCS(=O)(=O)c1ccc(N2CCN(C)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146315968 YUJPYONFHKXOKX-UHFFFAOYSA-N 414.531 2.079 0 1 HEAF CN1C[C@]2(C(=O)O)C(=O)[C@@](C(=O)O)(C1)[C@@H](c1ccccc1)N(C)[C@@H]2c1ccccc1 169344578 UZTWOABUVUBPJK-DPZOUVDISA-N 408.454 2.071 0 1 HEAF O=S(=O)(c1cn([C@@H]2CCNC2)c2ncccc12)[C@H]1C(Cl)=N[C@@H]2SC=CN12 169720146 HXUMXEGSBWZJND-VFVAKGGASA-N 409.924 2.125 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1)O2 587408096 FGRJXDXMYXJZLD-FKIZINRSSA-N 418.471 2.209 0 1 HEAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn([C@H]4CCS(=O)(=O)C4)c1C)[C@@H](C2)C3=O 587453473 SQQPQWXXYXHUEK-ZQGRQUNCSA-N 402.472 2.357 0 1 HEAF COC(=O)C[C@H](C(=O)OC)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593296 LETMHIAGEOEDOP-GQNMWPQZSA-N 400.383 2.465 0 1 HEAF CCOP(=O)(CCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)OCC 1857768102 LGKQCTZRTZMCEK-LBPRGKRZSA-N 414.486 2.230 0 1 HEAF C[C@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)CCc3ccccc3)CCN21 2356303197 NASUWTOZLYAVTL-ILBGXUMGSA-N 407.558 2.399 0 1 HEAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=N)[nH]c1[C@H]2CC(=O)NC1CCCC1 2356873349 ZELUICQLCOSQKV-VSIJYNSNSA-N 407.580 2.420 0 1 HEAF O=C1CC[C@@H](C(=O)N(C[C@@H]2CCCO2)C2(C(=O)NC3CCCC3)CCCCC2)N1 4571523 NRFNYUFCMLYASI-ROUUACIJSA-N 405.539 2.034 0 1 HEAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](O)[C@@H]1COC(=O)[C@@H]1C2)OCO3 6017684 VLOMFQZOMYZLFI-LPMFXHHGSA-N 414.410 2.487 0 1 HEAF biogenic C[S@](=O)c1ccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1 13860751 IYUCTKUBAPORMB-MUUNZHRXSA-N 413.480 2.419 0 1 HEAF CC(=O)OC[C@@H]1OC(c2nc3ccccc3s2)=C[C@H](OC(C)=O)[C@@H]1OC(C)=O 17259369 IYLGMZMTCUIEIG-ZVZYQTTQSA-N 405.428 2.463 0 1 HEAF COc1cccc(OC)c1O[C@@H]1CC[C@@H](NC[C@@H]2COc3ccccc3O2)[C@@H]1O 27423300 RYFUCNGARHQDEH-YOZRSPHLSA-N 401.459 2.404 0 1 HEAF O=c1ccn(CCCCc2cnnn2CCc2cccc(OCC3CC3)c2)c(=O)[nH]1 95553275 DAEJBNOQVMAMEV-UHFFFAOYSA-N 409.490 2.183 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CCN(C(=O)C2CCOCC2)CC1 95796374 QCPCXFRNGVFKGK-LJQANCHMSA-N 413.518 2.100 0 1 HEAF C[C@H](NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1 143481392 OSGVXPOQCIUBEP-LBPRGKRZSA-N 413.503 2.180 0 1 HEAF CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1cccs1 169370880 MHIFJQGGWYMHDA-QPURCNMOSA-N 408.520 2.465 0 1 HEAF CCCCC[C@@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1 216930811 ZWFXQRZRIJWDDF-HNNXBMFYSA-N 405.451 2.289 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(S(=O)(=O)N3CCN(C)CC3)cc1)O2 587409619 NBLKOJIXMNMJRI-FQEVSTJZSA-N 415.515 2.220 0 1 HEAF CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962919741 LCIFYVBKMWOELV-PGRDOPGGSA-N 415.417 2.465 0 1 HEAF CNc1ncc(OC)c(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)n1 1772589973 CMLHDFLCCQJLFM-VOTSOKGWSA-N 409.464 2.138 0 1 HEAF COCCc1nccc(C[C@@H]2[C@H](NCc3ccccc3Cl)C[C@H](O)[C@H]2CO)n1 2356288919 MTAANMMBWGONBI-XEYPJELSSA-N 405.926 2.009 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cc(O)ccc43)[C@@H]2C[C@H]1C(=COC)C(=O)OC 2356329956 NMCDDKQVMALEGH-FNOAWNLGSA-N 400.475 2.406 0 1 HEAF CC[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)NCCN1CCCC1 2356855832 RTSBZCKDBBZENZ-MOPGFXCFSA-N 407.580 2.326 0 1 HEAF CC1(C)Oc2ccc(C(=O)N3CCOCC3)cc2N(CC(=O)Nc2ccccc2)C1=O 1355370 KNZFEJSUNZLZCG-UHFFFAOYSA-N 423.469 2.302 0 3 HEAF O=C(CSc1ccccc1C(=O)NCCCN1CCCC1=O)NCc1ccco1 4165822 VRQIPAKQVHLHEQ-UHFFFAOYSA-N 415.515 2.430 0 3 HEAF Cc1cccc(CN2CCN([C@H]3CN(CCc4ccccc4)S(=O)(=O)C3)CC2)c1 72136487 FEUZQTQWXQXVPR-QHCPKHFHSA-N 413.587 2.369 0 3 HEAF CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N(C)C3CCCCC3)ccc21 203474694 JVRCEPRLDKXEFP-UHFFFAOYSA-N 407.536 2.055 0 3 HEAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)N3CCOCC3)ccc2O1 2492098 DKYGRCNCDVXYPW-IBGZPJMESA-N 415.534 2.363 0 1 HEAF COc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CC(Cc4ccccc4)=NO3)CC2)cc1 12453165 SDSQNXJGYVTKSP-NRFANRHFSA-N 407.470 2.367 0 1 HEAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)[C@@H]1C5 33753396 YJWDKWRVFJZBCJ-RTMPEQEDSA-N 403.478 2.140 0 1 HEAF C[C@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21 169706823 KDIKLUVXDINZHL-CQSZACIVSA-N 404.478 2.081 0 1 HEAF CC(C)(C)S(=O)(=O)c1ccc2c(c1)[C@@H](Nc1cncc(F)c1)C(C(N)=O)=NN2 169729098 QFGSFKNHSXUZIM-OAHLLOKOSA-N 405.455 2.213 0 1 HEAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)CC(N)=N1 207118193 BERFIAGDNHYWRI-KRWDZBQOSA-N 410.858 2.127 0 1 HEAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4CSCC(=O)N4)[nH]c3c2)cc1 587042605 NIMANFSOMLOLMW-MRXNPFEDSA-N 418.500 2.276 0 1 HEAF CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cnn(C)c2)CC1 653779594 DHICCJDVBYVTJF-UHFFFAOYSA-N 406.552 2.365 0 1 HEAF CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ncccc1F 653916060 WJKJZUIXIFPDTK-ZBFHGGJFSA-N 406.458 2.194 0 1 HEAF COc1ccc2c(c1)C(=O)C(O)(O)[C@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962696685 GPCUNUQNVQRMPO-ASSNKEHSSA-N 415.486 2.319 0 1 HEAF COc1cc2c(c(OC)c1OC)C1=C([C@H](NC(C)=O)CC2)[C@@H]2C(=O)[C@H](OC)C[C@H]12 2356519976 UTWFIKRIUUJAFL-UHQDVWGKSA-N 401.459 2.151 0 1 HEAF CC(C)=CCC[C@@H](C)CC=CC(=O)OC[C@H]1O[C@@H](OC(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356520413 MHJOAVXYKHQVFT-YENKWSRXSA-N 400.512 2.091 0 1 HEAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@@H]1O 2356530606 GYYWZYOPWBISIL-SSOGIPSASA-N 414.550 2.313 0 1 HEAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)c1ccccc1 2356765448 RZNOYJSVSLLEPI-ZLNRFVROSA-N 419.573 2.344 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 4655272 ZOCUOMKMBMEYQV-CYYHDTDOSA-N 420.477 2.221 0 1 HEAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N(C)Cc3ccccc3)ccc21 4971603 WTFJDWUKMQWFSA-UHFFFAOYSA-N 400.500 2.418 0 1 HEAF Cc1nc([C@H](C)NC(=O)Cn2nnnc2CN2CCc3ccccc3C2)c(C)s1 39394778 USIQJJFEOUNUJY-ZDUSSCGKSA-N 411.535 2.182 0 1 HEAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899684 REWDXWDTTIUYLK-RWCSOYMTSA-N 402.491 2.336 0 1 HEAF COC(=O)c1ccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3C)cc1 104008505 DLZJOYVBAFVSQR-OAHLLOKOSA-N 415.405 2.409 0 1 HEAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205032308 QLPJGJKEKMNXSN-GPILYODUSA-N 404.434 2.052 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnn2S(=O)(=O)N(C)C)N1 587840153 JTXVLNFRHLCSCI-VFZGTOFNSA-N 417.304 2.063 0 1 HEAF CCOC(=O)c1[nH]cnc1[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962699450 OLFFGHPJWWAEKB-VXGBXAGGSA-N 401.316 2.433 0 1 HEAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](Cn2cncn2)(C2(Cl)CC2)N1 962963907 IYHNAKZGJUXKSR-MEDUHNTESA-N 403.216 2.476 0 1 HEAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)NCCc3nc4ccccn4c32)n1 962987201 VCUWHIXTKALIQE-QHCPKHFHSA-N 409.453 2.353 0 1 HEAF CCOC(=O)[C@@]1(c2ccc(OC)cc2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963508628 KRFLVEVQTRICLU-AOMKIAJQSA-N 415.442 2.123 0 1 HEAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@H](OCC)[C@@]2(C)[C@H]1C 2356635148 TWSRLCCYGOXTJW-PSSJIYOUSA-N 408.491 2.402 0 1 HEAF CCCCC[C@@H]1Cc2c(C)c(O)c(C)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)c2CO1 2356711033 FNBIMGWITQBHGT-KSUFCKGZSA-N 410.507 2.237 0 1 HEAF CC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(C)cc1 644305 ZUVHHLNOPMIRIN-UHFFFAOYSA-N 404.474 2.497 0 3 HEAF C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1 4859007 VPEXBQDMDLLQHD-HNAYVOBHSA-N 423.560 2.417 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1ccccc1 61926790 JGZLWXHWNFGNQG-IBGZPJMESA-N 424.425 2.398 0 3 HEAF Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)C[C@H]2C)c1 6785715 RWLJCPYVFIDYQZ-MRXNPFEDSA-N 407.561 2.414 0 1 HEAF O=C(NCCN1CCOCC1)C1CCN(c2nc3ccccc3n3cccc23)CC1 20489957 SVUUAINGBNSOGC-UHFFFAOYSA-N 407.518 2.152 0 1 HEAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN(C)C)cs1 82074645 XIUNGTFGOPHQRT-MRXNPFEDSA-N 405.520 2.126 0 1 HEAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1cccnc1 95893976 VNGFZZCDIUWCLD-UWVAXJGDSA-N 419.403 2.279 0 1 HEAF O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1ccco1 100282528 MVQFQNOUKRHRKK-ZWKOTPCHSA-N 416.861 2.217 0 1 HEAF CC(C)[C@H](C(=O)O)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21 103200801 RPVVCNHKIYUVOD-OAHLLOKOSA-N 423.416 2.011 0 1 HEAF NC(=O)c1cccc2c(NC[C@@H]3C=C(NC(=O)c4ccncc4)C=CC3)ncnc12 167006351 MXPLKNYFRWTHPW-AWEZNQCLSA-N 400.442 2.426 0 1 HEAF COC(=O)c1cc(Br)cnc1N1CCC(N[C@@H]2CCCC[C@@H]2O)CC1 169303843 BPAUOCUWBGMWCQ-CVEARBPZSA-N 412.328 2.493 0 1 HEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)N(C(=O)c2ccco2)C1 299879702 LCOAMUQNUYIYMP-VAMGGRTRSA-N 414.502 2.399 0 1 HEAF O=S(=O)(NCCc1nc2ccc(Br)nc2[nH]1)c1ccc(Cl)nc1 586942829 PJMIXHPIISJOQL-UHFFFAOYSA-N 416.688 2.290 0 1 HEAF Oc1nc(O)c(I)c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)n1 587183276 XAHASLFBMPCVDC-UHFFFAOYSA-N 423.092 2.450 0 1 HEAF COc1cc2c(cc1OC)[C@](CO)(c1ccc(S(C)(=O)=O)cc1)N(C)[C@H](C)C2 962622169 JJBFMJPRDLTYLF-SZNDQCEHSA-N 405.516 2.220 0 1 HEAF O=c1c2ncn(CCC(CO)CO)c2[nH]c2nc(-c3ccc(C(F)(F)F)cc3)cn12 1857571336 NDPUTIXPUTXSOJ-UHFFFAOYSA-N 421.379 2.049 0 1 HEAF COC(=O)[C@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(F)cc1 96020370 UCBZTAARZVBIJW-HXUWFJFHSA-N 420.506 2.057 0 3 HEAF CCNC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 28766582 VZZZYESOQUATCO-GFCCVEGCSA-N 407.417 2.128 0 1 HEAF CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35794780 OODHRJXTEITBEQ-JQGGBATGSA-N 400.515 2.417 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)[S@](c1ccc(Br)cc1)=NS2(=O)=O 45393804 QSFGDVOMZGEJKL-HXUWFJFHSA-N 421.319 2.019 0 1 HEAF O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21 66156777 QSDGMDKMSSYMKU-UHFFFAOYSA-N 403.442 2.232 0 1 HEAF in-vitro CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)N2CCCNCC2)cs1 82070753 VJTSVXANQJYHEA-CQSZACIVSA-N 402.520 2.149 0 1 HEAF O=C1NCCCC[C@H]1NC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072656 QOYVDYMLGOBJKD-NVXWUHKLSA-N 412.515 2.200 0 1 HEAF COc1cc(CN2Cc3c([nH]c4cc(-c5ccco5)nn4c3=O)C2=O)cc(OC)c1 101139278 NNSAKLDBUOLHSC-UHFFFAOYSA-N 406.398 2.456 0 1 HEAF N#Cc1nc(C(=O)NCC[C@H](N)C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146731231 OQFXFMOTHZNHMS-INIZCTEOSA-N 406.398 2.136 0 1 HEAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1c(N)cccc1Br 587936547 KTOSTMYORSPGCX-UHFFFAOYSA-N 413.224 2.093 0 1 HEAF CC(C)c1nn(C)c2c1[C@]1(NCC2)C(=O)Nc2c(I)cccc21 962913266 BZWAFHOUZMLPEA-KRWDZBQOSA-N 422.270 2.490 0 1 HEAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@@H]1C)N1CC[C@H]3[C@]41CC[C@@H](C)O 2356453573 CNEADBPJIPHAPD-FGGWZASGSA-N 403.475 2.060 0 1 HEAF CCO[C@@H](CNC(=O)c1cc(Br)c(Br)[nH]1)CC(=O)OC 2356793685 HLKPIATXVPGPCY-SSDOTTSWSA-N 412.078 2.238 0 1 HEAF CCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 35796422 PYSKBKCIPGMIEJ-IRXDYDNUSA-N 417.472 2.327 0 1 HEAF COC(=O)[C@H](CC(C)C)NC(=O)N[C@H](C(=O)O)c1ccc(O)c(Br)c1 45350545 UZKQYFNAHBRNTO-AAEUAGOBSA-N 417.256 2.167 0 1 HEAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC[C@H](C)O)c2cc1OC 82129579 GVANBICCASXLGC-HNNXBMFYSA-N 424.505 2.161 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(C)c4-n4ccnn4)C[C@@H]3C2)n1 147023144 WXOJFPCRSFMRTM-QZTJIDSGSA-N 403.490 2.191 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(F)cnc(Cl)c3[nH]2)[C@H](C)O)cc1 586938762 RBAKWXYAGPZPFB-QPUJVOFHSA-N 414.846 2.159 0 1 HEAF COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@]1(c2ccc(C)cc2)NCCc2c(C)ccnc21 963071733 KVTDSVRXCCYQJH-NZQKXSOJSA-N 406.486 2.216 0 1 HEAF C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CC1 2356289169 QWCQLCLDSWKAIG-ONTIZHBOSA-N 414.527 2.468 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356616543 XGCACYDHAWAXEA-QRVBRYPASA-N 409.621 2.033 0 1 HEAF Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4c[nH]cn4)CC3)nc12 4929740 YZEBBTTWGBVVRB-UHFFFAOYSA-N 405.505 2.367 0 1 HEAF N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)Cc1cc(F)c(F)cc1F 13982513 YLGVHOFWOIUHJN-SECBINFHSA-N 407.318 2.017 0 1 HEAF CCCNC(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1 28335136 ROJNFWSKLRRVGE-PMACEKPBSA-N 401.507 2.151 0 1 HEAF C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1 40892706 NTBJWBXMMGXNRP-MQGJPIDWSA-N 420.557 2.351 0 1 HEAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CC2)CC[C@@H](NC2CCOCC2)C1 66113340 WDIGTPXJAANDMA-NVJIOZQYSA-N 403.567 2.172 0 1 HEAF Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(SC(F)(F)F)cc2)n(C)c1=O 82155133 IYQOOWPJMKQMMV-UHFFFAOYSA-N 412.393 2.289 0 1 HEAF N[C@@H](Cc1ccc(O)cc1)C(=O)/N=c1/[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1 84688706 APSHOHPNMLTTHF-SFHVURJKSA-N 400.438 2.430 0 1 HEAF C/C=C\C(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(=O)/C=C/C)[C@@]2(C)[C@]12CO2 101338357 CLMCLRXOYCADIT-RNDYZZFGSA-N 418.486 2.237 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccnc4-c4ncccn4)C[C@H]3C2)n1 167181876 VWGOVFWOWOXJGQ-IRXDYDNUSA-N 401.474 2.154 0 1 HEAF CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1 168866080 PFPSPXFFLSAKPW-AWEZNQCLSA-N 415.523 2.277 0 1 HEAF O=C1[C@@H]2C=CC=C3C=CC=C([C@@H]32)N1CCNCCN1C(=O)C2=CC=CC3=CC=C[C@H]1[C@H]32 169363113 UMKWCXSWAIIWFP-QLBRKBSLSA-N 411.505 2.420 0 1 HEAF COc1cc(C(N)=O)cc(-c2nc(N3CCOCC3)c3cc(OC)c(OC)cc3n2)c1 299857041 DPPWUQVKIGSRNI-UHFFFAOYSA-N 424.457 2.258 0 1 HEAF COC(=O)CC[C@H](C(=O)OC)[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962949918 CXJGLSLKIAAXST-YHRQMHJJSA-N 419.808 2.175 0 1 HEAF Cc1ccccc1C1([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)CCOCC1 963217412 FXDYMRXHUCMKGO-IRFCIJBXSA-N 420.513 2.266 0 1 HEAF N[C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1 3802537 ZEYDZCQGVDRVIP-SNVBAGLBSA-N 404.348 2.014 0 1 HEAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)NCCOCCO)cc1 4041155 KLUCAEULNJSSQC-HKUYNNGSSA-N 403.504 2.031 0 1 HEAF CCOC(=O)[C@H]1[C@H](c2ccc(Br)o2)[C@@H](C(=O)OCC)C(=O)C[C@@]1(C)O 7991339 FDOXBIKWMSZMKL-ZOMKSWQUSA-N 417.252 2.208 0 1 HEAF NC(=O)c1ccc2c(-c3ccnc(NCCCO)n3)c(-c3ccc(F)cc3)nn2c1 38448068 HVYANQUWASOZQI-UHFFFAOYSA-N 406.421 2.491 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)NC[C@H]1C 95600303 BCEADABJMKBPCA-CLCXKQKWSA-N 406.527 2.310 0 1 HEAF CC(C)NC(=O)N[C@@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO 95675648 IVGXTVZUVQFGHY-SCTDSRPQSA-N 405.474 2.090 0 1 HEAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NCCC)O2 95711138 RQDUJLIACPKPIX-ACASHQITSA-N 418.538 2.386 0 1 HEAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)NC(C)C)CC(=O)N4[C@H]3CO)cc2)c1 95795237 NGUJLHUNALQZKD-GIWBLDEGSA-N 423.513 2.451 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccccc2)O[C@@H]1CO 95904618 SSQYPZIBUMVVPD-GVDBMIGSSA-N 402.451 2.350 0 1 HEAF C[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cc3)cc2)n1)C(N)=O 142405021 JUJBEYGCDLLKKZ-LBPRGKRZSA-N 403.398 2.159 0 1 HEAF CC[C@H](O)C[C@@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169326649 WXCVDEUJZBRYIT-RUWOADFZSA-N 403.475 2.060 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)[C@H](O)[C@@H]2[C@]2(C)C[C@@H](O)[C@]12O 257500980 OEBGQVIRXPDBGY-UUFPFFJJSA-N 418.486 2.028 0 1 HEAF endogenous,in-man CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(F)cc(F)cc4[nH]3)cc2)CC1 586957288 WSBAIVLHZLYUMO-UHFFFAOYSA-N 420.441 2.361 0 1 HEAF O=C1C[C@](C(=O)O)(c2ccc3[nH]c(=O)c(=O)[nH]c3c2)Oc2c1ccc1c2CCCC1 587525476 MMKZDYGGWRSUAO-JOCHJYFZSA-N 406.394 2.041 0 1 HEAF CC(C)(C)OC(=O)N1CC2(C1)[C@]1(CCS2(=O)=O)NCCc2cccc(Cl)c21 963389616 COHCQRAGAAAEDA-LJQANCHMSA-N 412.939 2.489 0 1 HEAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CNC3)c2n1 1772630792 SNZAMISUNWKHPW-UHFFFAOYSA-N 411.030 2.191 0 1 HEAF Cc1ccc(S(=O)(=O)N2Cc3ncn(Cc4ccccc4)c3C[C@H]2C(=O)O)cc1 13446633 YRYUADZHVHGJRZ-FQEVSTJZSA-N 411.483 2.440 0 1 HEAF COc1cc2ncnc(N3CCN(C(=S)NCc4ccco4)CC3)c2cc1OC 13491536 CIWLFJDHBPQVQC-UHFFFAOYSA-N 413.503 2.437 0 1 HEAF COCCN(CCOC)c1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)cc1C 28019343 YUPLQDCEQRLUCI-UHFFFAOYSA-N 413.522 2.452 0 1 HEAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82072660 QOYVDYMLGOBJKD-RDJZCZTQSA-N 412.515 2.200 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95679711 VYEKVXCASKVJOQ-STXHMFSFSA-N 403.523 2.471 0 1 HEAF O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CC1 95869166 OBAXUYWVJXIAIN-NQIIRXRSSA-N 420.465 2.007 0 1 HEAF N=C(N)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CCCN32)cc1 141165813 GJYCQHGTXMVIBG-WTGUMLROSA-N 406.461 2.430 0 1 HEAF COc1ccc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(OC)c(OC)c2)cc1OC 169546521 DIWXLTSDJGIRGY-OPAMFIHVSA-N 402.443 2.410 0 1 HEAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226070467 FQXRTMWBWLXZSZ-WHWRDJHUSA-N 407.352 2.070 0 1 HEAF CCc1nc(C(N)=O)c(Nc2ccc3cnn(C)c3c2)nc1N[C@H]1CC[C@H](O)CC1 261098816 FXGUUNXTWGWEDY-CTYIDZIISA-N 409.494 2.484 0 1 HEAF COc1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cn1 586942678 ONTRPIZKNBCUAF-UHFFFAOYSA-N 403.283 2.269 0 1 HEAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435620 GZXZMMAMHJZVTH-QKAVXHIFSA-N 403.431 2.364 0 1 HEAF COc1cccc(Cn2c(=O)n(CC3CC3)c(=O)c3c2nc2cc(OC)ccn23)c1 1772634116 MXGKPHHQDOPMEW-UHFFFAOYSA-N 406.442 2.286 0 1 HEAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(N(C)C)cc1 2356306770 JJRFCOYHOMWJIU-SQOUVECCSA-N 414.594 2.304 0 1 HEAF CNCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]2C1 2356814150 BYFOIVLYBLCNJL-GHTZIAJQSA-N 418.497 2.118 0 1 HEAF CCCCNC(=O)c1onc(CS(=O)(=O)c2ccccn2)c1C(=O)NCCCC 36384169 RNJPGQGTYKJQBG-UHFFFAOYSA-N 422.507 2.103 0 3 HEAF O=C(c1cc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)on1)N1CCOCC1 61903869 QZNLMSSJCDPALJ-QGZVFWFLSA-N 405.476 2.063 0 3 HEAF COc1cc2nc(N3CCN(C(=O)C4=C[C@@H]5C=C[C@H]4CC5)CC3)nc(N)c2cc1OC 2022684 MXXRJJCMLRPJOF-CABCVRRESA-N 421.501 2.400 0 1 HEAF CC(C)CN1CCC[C@@H](O)[C@H](NC(=O)c2ccc(OCCN3CCCC3)cc2)C1 15672154 AYKVUVBYUZZLEX-FGZHOGPDSA-N 403.567 2.372 0 1 HEAF biogenic CC(C)=CCc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C 34168912 TVRYPDXJQHTJIJ-UHFFFAOYSA-N 407.474 2.238 0 1 HEAF COc1cc(C=O)cc(OC)c1OC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 72114781 KNKWGZRXQVTNDQ-HXUWFJFHSA-N 419.384 2.353 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO2 95692369 FSHWRMSUZBSSQF-KHYOSLBOSA-N 406.527 2.312 0 1 HEAF Cn1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CO 101500491 SYCRYYILCMOTOI-DACLVMHWSA-N 421.505 2.476 0 1 HEAF CCCOc1nc(N2CCOCC2)ccc1C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101549992 LRCQUGPOBAMTNE-SVAGDBCYSA-N 415.534 2.376 0 1 HEAF CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@H]3CCC[C@H]4[C@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 103524833 HBILWPJKXRVWAT-WXFLZSKCSA-N 415.534 2.335 0 1 HEAF biogenic,in-vitro Cc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1 169336439 KMYIPZHXFGSIES-UHFFFAOYSA-N 422.532 2.364 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41CCCCO 299811319 JAHUCJRURRJKRD-CIAUMIHZSA-N 403.475 2.062 0 1 HEAF C=C(C(=O)O)c1cc(O)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1O 587945922 OUBLLDQNAYGRGZ-UHFFFAOYSA-N 416.390 2.456 0 1 HEAF Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc(=O)c2cc(F)cn2[nH]1 1857617363 KCYMEEDSIFFVKC-UHFFFAOYSA-N 412.347 2.070 0 1 HEAF O=C(Nc1ccc2cn[nH]c2c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12488189 BJHDEBJLXOWQOA-UHFFFAOYSA-N 420.878 2.490 0 3 HEAF aggregator O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 15936986 DWGWCFPHGMDUDB-NSHDSACASA-N 418.397 2.348 0 3 HEAF O=C(c1ccc2nc3ccsc3c(=O)n2c1)N1CCN(C(=O)c2ccco2)CC1 2965738 GFYKHDCSUVVHTP-UHFFFAOYSA-N 408.439 2.100 0 1 HEAF Cc1nc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4cccc(F)c34)CC2)cs1 3591258 PXGRYXVSNBZVCB-UHFFFAOYSA-N 400.435 2.239 0 1 HEAF CCOC(=O)[C@@H]1CCCN(C(=O)Cn2ncn3c(cc4sc(CC)cc43)c2=O)C1 6749524 FUXOFKHUPQCCPH-CYBMUJFWSA-N 416.503 2.075 0 1 HEAF O=C(O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 13152980 VZPXOKQZVUDPKV-XWTMOSNGSA-N 414.439 2.080 0 1 HEAF O=C(O)Cn1c(=O)c2cc(Br)ccc2n(CCc2ccccc2)c1=O 13649896 IQBYRNZWJBZBCU-UHFFFAOYSA-N 403.232 2.253 0 1 HEAF CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCCC2=O)CC1 26029299 XHBOWUOETHUEOP-UHFFFAOYSA-N 416.566 2.115 0 1 HEAF in-vivo COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)N=C3O)cc1N 26648348 GELFVRXBACZDOP-UHFFFAOYSA-N 404.467 2.153 0 1 HEAF O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCC(=O)N2 43067970 AJAZPZDCXFJYQB-UHFFFAOYSA-N 414.893 2.427 0 1 HEAF COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](CNCc4ccccc4)C3)c2n1 45228938 QRMBTHLMQDDKOS-LAUBAEHRSA-N 410.493 2.403 0 1 HEAF CCCNC(=O)CC[C@@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NCCC 49049325 JDNKKTWZIONGEB-GOSISDBHSA-N 419.547 2.319 0 1 HEAF COc1cnc(C(=O)Nc2cc(F)c(Cl)c([C@]3(CF)N=C(N)O[C@H]4C[C@H]43)c2)cn1 225091193 MURDSGANCUOHQI-AKCUIXRJSA-N 423.807 2.428 0 1 HEAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587164393 UOPVYESGNBTCIW-IBGZPJMESA-N 418.494 2.374 0 1 HEAF Oc1nc(S)nc2[nH]c(-c3ccc4ncc(I)n4c3)nc12 587188892 YCHNECBRKIAKPM-UHFFFAOYSA-N 410.200 2.267 0 1 HEAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 587228574 OKEBRWBXJBGDKM-UHFFFAOYSA-N 409.402 2.392 0 1 HEAF C=CS(=O)(=O)N1CCN(Cc2ccc(I)c(F)c2)CC1 621478533 XFTARGZSRKXHFO-UHFFFAOYSA-N 410.252 2.021 0 1 HEAF Cc1c(C(=O)N2CC[C@@](F)(c3ccc(F)cc3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857610014 YOVQSYHHSWHDBO-NRFANRHFSA-N 424.411 2.367 0 1 HEAF COc1c(C)c(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c(C)c(C(C)C)c1C(=O)SC 2356625168 CQPBGBNJEZUZBV-CXDQLOGESA-N 414.520 2.145 0 1 HEAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CC1 576952 BYKFTGDYZYPUOQ-UHFFFAOYSA-N 402.451 2.053 0 1 HEAF Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O 1491199 OTTHALQEWXGENA-UHFFFAOYSA-N 422.416 2.389 0 1 HEAF Cc1nnc(C(=O)[C@@H]2CC(F)(F)CN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1 28823385 LOTAXMAWUANZFQ-ZBUUCQELSA-N 408.449 2.355 0 1 HEAF CC[C@@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1 71340838 YONXKMKVPCFCPH-KURKYZTESA-N 412.538 2.318 0 1 HEAF Cc1cc(N2CCOCC2)n2nc(CCc3nc(-c4ccccc4)cn3C)nc2n1 117242282 ULIQPHVXAGNBQT-UHFFFAOYSA-N 403.490 2.455 0 1 HEAF Cn1nccc1CS(=O)(=O)Cc1nc2c(Br)cnc(Cl)c2[nH]1 586922526 VCSBFYIZQOLOGF-UHFFFAOYSA-N 404.677 2.222 0 1 HEAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)C1(NC(=O)c4cccc(F)c4F)CC1)[C@@H](C3)C2 1772601853 CKNBNKNLCGJUCP-PPYBYDROSA-N 417.456 2.024 0 1 HEAF O=C(NCc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1)c1ccc2c(c1)OCO2 3022871 AJWNSBLUOBOIKB-UHFFFAOYSA-N 424.453 2.324 0 3 HEAF CS(=O)(=O)c1ccc2c(c1)[C@H](N1CCN(CCO)CC1)C[C@@H]2c1ccc(F)cc1 22937927 DGEMRQOHHQEUDR-IFMALSPDSA-N 418.534 2.416 0 1 HEAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O 95667576 GETIABPODKAIIC-QEEYODRMSA-N 419.522 2.388 0 1 HEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@@H]1C 95833775 XZXNUYDCQDAXAA-BXWFABGCSA-N 420.554 2.023 0 1 HEAF Cc1cc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]3C2)nc(C)n1 116822175 CSEMOFQEGNLVDE-HOTGVXAUSA-N 407.453 2.022 0 1 HEAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1C(=O)O[C@@H](C)C(=O)c1ccccc1 136401258 UQTSMQTTZAKIRS-QRTARXTBSA-N 401.415 2.128 0 1 HEAF CC(C)(C)C(=O)CN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CCc1ccccc1 142840723 CRCJDVPRIHDJOT-UHFFFAOYSA-N 411.502 2.419 0 1 HEAF C[C@@H](CO)NS(=O)(=O)Cc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224674916 RZSGTELMIXQFDZ-ZDUSSCGKSA-N 416.478 2.332 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(C)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 586938231 PEGVEMJAHULWDX-YGRLFVJLSA-N 410.883 2.329 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccnn2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581507 LTDQJJRKLOLQJV-GCJKJVERSA-N 422.393 2.115 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)N[C@H](C)Cc2cc(Br)c(F)cc21 587768032 ZNJXZDGFJURUDX-MLCYQJTMSA-N 424.270 2.232 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC=Cn3c2ncc(C(=O)O)c3=O)N1 587794003 SGNPRXBKPIOTJO-YYSFKGJASA-N 420.238 2.495 0 1 HEAF CCN=c1nc(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)[nH]c(=NCC)[nH]1 587863399 ZKIBWCXCWWFMIE-UHFFFAOYSA-N 407.400 2.459 0 1 HEAF CN(C)S(=O)(=O)n1ccnc1[C@H]1c2cccc(F)c2CCN1[C@H]1CCSC1 962718214 XSIPCDVHGBIDDZ-SUMWQHHRSA-N 410.540 2.130 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ncco3)(C3CCCCCC3)N2C(=O)[C@@H]2CCCN12 963216495 DEDCPBQTFQQXPG-PNLZDCPESA-N 409.490 2.370 0 1 HEAF COC(=O)C1=CC(=O)C(O)=C(OC)[C@]12Oc1c(Cl)c(O)c(Cl)c(C)c1C2=O 15256745 GKDPVOBYIGAJSD-KRWDZBQOSA-N 415.181 2.419 0 1 HEAF biogenic COc1cccc(N2C(=O)N[C@H]3CCN(C(=O)c4ccc(N(C)C)cc4)[C@H]3C2=O)c1 25409941 SKQIQXAWSVPVTP-RBUKOAKNSA-N 408.458 2.101 0 1 HEAF biogenic O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Br)cc1 27522640 NYWZLYBVEDVMSN-HNNXBMFYSA-N 424.272 2.218 0 1 HEAF Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CO 45368224 SGGATSCESGSKQF-UHFFFAOYSA-N 412.312 2.278 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@@H](C)NC[C@@H]1C 95692536 UYCGUZMTEQILNL-KSMMKXTCSA-N 416.478 2.021 0 1 HEAF CCN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)C1 101371886 PTIBWBHLJWLPIM-SECBINFHSA-N 403.435 2.432 0 1 HEAF O=C(CCCCc1nnc[nH]1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1 144923150 RETKKMHFGPNHKX-UHFFFAOYSA-N 417.517 2.472 0 1 HEAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCS(=O)(=O)CC3)cc2n1 221607202 IJZGCDFZSMMYGN-UHFFFAOYSA-N 413.474 2.370 0 1 HEAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586911060 VBHXVELXJXCJRO-CYBMUJFWSA-N 403.460 2.330 0 1 HEAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586972272 GKMJQIVJMQZTSB-OAHLLOKOSA-N 404.517 2.321 0 1 HEAF COc1ccc(N2N=C(C(=O)O)[C@]3(CC2=O)Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587436729 UOTWIHXIGNDFOR-IVZQSRNASA-N 422.393 2.068 0 1 HEAF CS(=O)(=O)c1ncccc1[C@H]1N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962626963 DPJZPNIFHJTVQP-BXUZGUMPSA-N 416.377 2.072 0 1 HEAF CC[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccccn2)C1 1772602031 WKSUTDBUFGBMET-KRWDZBQOSA-N 410.478 2.493 0 1 HEAF CCOC(=O)[C@@H]1O[N+]([O-])=C(c2ccccc2)[C@H]1c1cc(OC)c2c(c1OC)OCO2 1857745650 CIBLCYVOCKVBST-DNVCBOLYSA-N 415.398 2.393 0 1 HEAF CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(OC)cc2)C[C@H](N)[C@H]1NC(C)=O 1857748233 MRKAWNBCKIBYJR-PWRODBHTSA-N 403.523 2.047 0 1 HEAF COc1cc2c(c(OC)c1OC)C(=O)[C@H](OC)[C@H](c1cc(O)c(OC)c(O)c1)O2 2356329792 LVXKHEKTAMSYQI-JXFKEZNVSA-N 406.387 2.464 0 1 HEAF CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356555031 GRLPFWILTKZRMK-VDCANCLLSA-N 406.519 2.143 0 1 HEAF CC(C)(C)NC(=O)[C@H](OC(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccncc1 4092176 IJIZMTCAFHGLFK-QGZVFWFLSA-N 412.425 2.073 0 3 HEAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)Cc1cc(F)ccc1F 61929335 VFDADCQZWVLBDC-FQEVSTJZSA-N 422.453 2.145 0 3 HEAF COC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccc(F)cc1 96020372 BWXMNJIALBNANX-LJQANCHMSA-N 424.469 2.154 0 3 HEAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@H]1CN1CC[C@H](O)C1 601476 MWBCFEIPAGCOES-WMLDXEAASA-N 409.317 2.383 0 1 HEAF O=C(NCCNCCO)[C@@]1(C(F)(F)F)C[C@@H](CCc2ccccc2)CCCO1 13829067 KUMWVCWFBMNBQG-IEBWSBKVSA-N 402.457 2.435 0 1 HEAF Cn1cccc1C(=O)N1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@H]2C1 25209884 HGEGENJGCQWACN-GOSISDBHSA-N 404.426 2.204 0 1 HEAF biogenic COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3C=C[C@@H](O)CC3)cc2)cc1 27709729 KJUQRHGKOLRTFD-SQGPQFPESA-N 417.483 2.421 0 1 HEAF Cc1c(N2CCN(C)CC2)c(N)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 39163037 AQGRUBIRIQMMNP-UHFFFAOYSA-N 408.458 2.037 0 1 HEAF COc1cc(NS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC 73141424 FQLKPVBWUPASHV-UHFFFAOYSA-N 407.448 2.043 0 1 HEAF NS(=O)(=O)c1ccc2c(c1)[S@](c1ccc(C(F)(F)F)cc1)=NS2(=O)=O 73164380 JYTZOMOMBZIRTJ-HSZRJFAPSA-N 410.420 2.275 0 1 HEAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CC5)CC(=O)N4[C@H]3CO)cc2)cc1 95794965 WAHANFXMDDRLLD-FUPPJEDESA-N 406.482 2.270 0 1 HEAF Cc1nc(-c2ccc3c(c2)c(C#N)cn3CCNS(C)(=O)=O)sc1C(=O)O 166877080 FEQONMONJQQPRJ-UHFFFAOYSA-N 404.473 2.192 0 1 HEAF Cc1ncc([C@H](CNC(=O)[C@@H]2COc3ncsc32)N2CCC(F)(F)CC2)cn1 223956191 MWNYPZLZUURAMT-KGLIPLIRSA-N 409.462 2.306 0 1 HEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@H](SCCO)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253855483 UHFHSHZVBZPCAR-HQCXWKIMSA-N 415.555 2.418 0 1 HEAF N[C@@H](Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1)c1ccc(Br)cc1F 587145513 ZSOMKYXEXGSWIM-LBPRGKRZSA-N 413.272 2.354 0 1 HEAF Cn1nc(C(=O)O)c(I)c1-c1nc2nc(Cl)ccc2[nH]1 587180103 LYWLHULBSKOFAA-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF O=C(NCc1ccc(CNS(=O)(=O)c2ccc(F)cc2F)cc1)c1cncnc1 1772623579 HLTWLUMGQHBDCU-UHFFFAOYSA-N 418.425 2.163 0 1 HEAF N=c1nc(O)c2c(Cc3ccc(C(=O)N[C@@H]4CCCC[C@H]4C(=O)O)cc3)c[nH]c2[nH]1 1857543830 WBBNOYZOZAGYRQ-HUUCEWRRSA-N 409.446 2.040 0 1 HEAF O=C(NCc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(Cc3cccnc3)C[C@@]23C=C[C@H]1O3 101873829 IWHAHSURAGHBBL-MOXWOTFGSA-N 409.873 2.333 0 3 HEAF CC[C@H](C)CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1c(C)cccc1C 169341578 BENLZODWWSMBGM-XOBRGWDASA-N 409.552 2.151 0 3 HEAF CC(C)NC(=O)c1ccc(C(=O)N2CCN(c3ncccc3NC(C)C)CC2)nc1 3592323 OBBQWJZKPADJFX-UHFFFAOYSA-N 410.522 2.398 0 1 HEAF COc1cc([C@H]2Oc3c(OC)cc4oc(=O)ccc4c3O[C@H]2CO)cc(OC)c1O 13310313 ITFXDKZROOJSKV-QFBILLFUSA-N 416.382 2.398 0 1 HEAF biogenic C[C@](O)(C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN)c1ccccc1 28365582 MKJSCMIYPOCHPE-SIKLNZKXSA-N 415.921 2.314 0 1 HEAF CCn1cc(-c2nc3ccc(N)cc3[nH]2)c(=O)c2cc(F)c(N3CCNCC3)nc21 43020201 RHLXARMEHORVDK-UHFFFAOYSA-N 407.453 2.091 0 1 HEAF Oc1ccc(OC[C@H](O)CNC2CCN(c3ncnc4ccsc34)CC2)cc1 64539945 MJAPJSPPUBJLHZ-MRXNPFEDSA-N 400.504 2.395 0 1 HEAF C[C@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c(=O)n21 82212252 BSCUGUFUKSDVOG-ZDUSSCGKSA-N 424.432 2.494 0 1 HEAF Cc1cnc(N[C@H]2CCOC2)nc1-c1cc(C(=O)N[C@H](CO)c2ccccc2)n(C)c1 89469458 OFOSOKUJBRKSOV-RBUKOAKNSA-N 421.501 2.455 0 1 HEAF O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(CCc3ccccn3)ccc1-2 142851560 CMMVXNAUFZNASV-HXUWFJFHSA-N 419.481 2.441 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]32)n1 145736774 MVCRFRYMKXDRPT-DNVCBOLYSA-N 407.453 2.164 0 1 HEAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1C(=O)O[C@@H](C)C(=O)c1ccccc1 169691564 UQTSMQTTZAKIRS-YSVLISHTSA-N 401.415 2.128 0 1 HEAF CN1C(=O)[C@]2(C)CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccccc21 1772614218 LQSUEKLHGWSODT-FOIQADDNSA-N 400.456 2.186 0 1 HEAF CC=C1CN2[C@H]3C[C@H]1[C@@]1(C(=O)OC)[C@@H](OC(C)=O)[C@@]4(C[C@@H]21)c1ccccc1N(C)[C@H]34 2356399369 UBTOXVLVFCOIGT-XJTIHWPZSA-N 408.498 2.270 0 1 HEAF CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CC)c(=O)c3cc(OC)c(OC)cc23)C1 4078986 AJBIQNQGDLJIBE-AWEZNQCLSA-N 416.474 2.454 0 3 HEAF CO[P@](=O)([C@@H](Cc1ccccc1)NC(=O)C(F)(F)F)N1CCC[C@H]1C(N)=O 6483386 ANYYECGOBFIXOD-BBFKWACYSA-N 407.329 2.023 0 1 HEAF C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@H](CO)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 13325687 APULREYYPMZXNJ-GKGWCFBGSA-N 404.459 2.100 0 1 HEAF biogenic CCOC(=O)c1cnc(NN2C(=O)C=C(c3ccccc3)C2=O)nc1C(F)(F)F 13818112 NUMGIBCSQLZSAD-UHFFFAOYSA-N 406.320 2.451 0 1 HEAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCCCS(=O)(=O)O)cc3O2)cc1O 27425921 URXPAJGIBLAGRG-KRWDZBQOSA-N 424.427 2.470 0 1 HEAF O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)CS[C@H]1c1ccc(Cl)cc1 73138428 LPQLHWQFESUFLU-IBGZPJMESA-N 415.858 2.241 0 1 HEAF CCCc1cc(O)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1 84602119 DTXFWJQCFZMMTP-UHFFFAOYSA-N 401.897 2.411 0 1 HEAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2cccc(Br)c2)N1 95582460 JGBVIHLBVLJFBF-VHSXEESVSA-N 422.220 2.249 0 1 HEAF O=C(c1cnccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C3=CCCCC3)cc1)[C@@H]2CO 95871413 WOBVSMYLXYWOKY-FUPPJEDESA-N 418.497 2.245 0 1 HEAF O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95871626 UGJXBSDKTRZILN-QNWVGRARSA-N 410.514 2.178 0 1 HEAF CS(=O)(=O)N1[C@@H]2CN(CC(F)(F)F)C[C@H]1[C@H]2c1ccc(Br)cc1 100088160 LWAKUSLQQFCJQL-ITGUQSILSA-N 413.259 2.423 0 1 HEAF Nc1[nH]cnc2c([C@@H]3N[C@@H](CSc4cccc5ccccc45)[C@@H](O)[C@@H]3O)cnc1-2 101008168 QDDGPXPANIZTBX-GIPAHHNCSA-N 407.499 2.172 0 1 HEAF CO[C@@H]1CN(Cc2ccc(C)cc2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 205458632 JZDLEPJVERNDNL-UYAOXDASSA-N 423.517 2.234 0 1 HEAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261073960 AOVCYRNRSPZRDW-OXJNMPFZSA-N 411.506 2.168 0 1 HEAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 586887198 IEZIDXWKVNRCBK-VGOFRKELSA-N 422.529 2.459 0 1 HEAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(I)cc2[nH]1 586922827 CJIHLIAMHQRDMQ-UHFFFAOYSA-N 416.244 2.016 0 1 HEAF CCOC(=O)[C@H](Cc1c(O)cc(C)c2c(O)c3c(cc12)[C@H](O)CCC3=O)C(=O)OC 2356323188 JWHVHOHFMSBJIG-HUUCEWRRSA-N 416.426 2.464 0 1 HEAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)NCCOCCO)cc1 4041142 KLUCAEULNJSSQC-IEBWSBKVSA-N 403.504 2.031 0 1 HEAF CCOC(=O)C[C@H](Cc1ccccc1)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1 26466895 MBNVYXPLDSXVKB-IBGZPJMESA-N 424.501 2.370 0 1 HEAF O=C(Cc1ccccc1Cl)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12 27555849 VJMGVVVDHMHZDV-UHFFFAOYSA-N 422.666 2.491 0 1 HEAF N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 66104313 GIIIZHAJXKJAQJ-VJBWXMMDSA-N 418.493 2.396 0 1 HEAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 95903076 WARQVQDGSWZACN-MVIJMRCYSA-N 414.502 2.336 0 1 HEAF O=C(CN1CCCC1)N1CC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 167579246 WZXVMYWQTFTFBW-UHFFFAOYSA-N 421.501 2.315 0 1 HEAF O=C1[C@@H]2C=CC=C3C=CC=C([C@@H]32)N1CCNCCN1C(=O)C2=CC=CC3=CC=C[C@H]1[C@@H]32 169363115 UMKWCXSWAIIWFP-DLTYFMDKSA-N 411.505 2.420 0 1 HEAF COC(=O)C1=C2Nc3cc(O)ccc3[C@@]23CCN2CC=C[C@@]([C@H](C)OC(C)=O)(C1)[C@H]23 238751883 GFOLRCPJHAOOHC-KPKLNDEZSA-N 410.470 2.468 0 1 HEAF CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(Cl)c2cccnc12 653845349 UZXHNINQPHWEHV-HNNXBMFYSA-N 413.927 2.477 0 1 HEAF CCCC[C@]1(CCCCC(=O)O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963201019 FRAULLDSGJFILP-QYWGDWMGSA-N 402.495 2.198 0 1 HEAF Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4)nn3)[C@H]2O)cc1 1772597583 UXTIXSJGDMNABM-IFLJBQAJSA-N 413.499 2.026 0 1 HEAF Cc1c(-c2ccnn2C)nnc(N2CCC(N=c3cnc(C(C)(C)O)c[nH]3)CC2)c1C 1857637943 BGPCJILAVZTOCG-UHFFFAOYSA-N 422.537 2.014 0 1 HEAF CC(=O)OCC1=C2[C@H](C=C(C)C[C@@H](OC(C)=O)C=C(C)C[C@H]2OC(C)=O)OC1=O 2356392184 SAEWGKBOZNEEPM-UHOSZYNNSA-N 406.431 2.321 0 1 HEAF CC(=O)O[C@@H]1C[C@H]2[C@@](O)(CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356475502 GIYXVOZQFMWJLC-WNCKLLFJSA-N 406.519 2.287 0 1 HEAF COc1cc([C@@H]2C[C@@H](C(F)(F)F)N3NC=C(C(=O)O)C3=N2)cc(OC)c1OC 13132483 OBGAOJDDNJFYOI-GWCFXTLKSA-N 401.341 2.275 0 3 HEAF CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)c1 5444684 GPFBXSRBBLHNDU-VKJFTORMSA-N 406.504 2.411 0 1 HEAF CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(O)c3C2=O)ccc1OC 40901450 LUQMYTNHBHIOME-CQSZACIVSA-N 419.455 2.181 0 1 HEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2 95688481 CNRVBXYBTSVRFK-MDOVXXIYSA-N 419.522 2.388 0 1 HEAF CCCC[C@H](NC(=O)c1cccnc1-n1cnc(-c2ccccc2)c1)C(=O)C(N)=O 114055775 SPMHCVZDONUSHD-KRWDZBQOSA-N 405.458 2.277 0 1 HEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCCC[C@H]2C)cc1 140281937 PHCAYOSMYGAILI-BPQIPLTHSA-N 405.520 2.040 0 1 HEAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nc(N)ncc4[nH]3)cc2)cc1 586943866 AWNHERADPPNOFZ-UHFFFAOYSA-N 422.470 2.283 0 1 HEAF Cc1c(C(=O)N2[C@H]3CC[C@H]2CC(C(F)(F)F)C3)cnn1-c1nc(=O)c2cccn2[nH]1 1857533896 HBQUKQDRTABDGO-STQMWFEESA-N 420.395 2.462 0 1 HEAF O=C(Nc1nc(N2CCOCC2)c2nc[nH]c2n1)c1cccc(Br)c1 1857589139 UKDHRJRCJXTNNS-UHFFFAOYSA-N 403.240 2.204 0 1 HEAF CN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2 13580026 KSWWRORFBAVSIV-ZDUSSCGKSA-N 413.268 2.031 0 1 HEAF CC(C)C[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 15957255 DGUQGALTZZPLJP-MOPGFXCFSA-N 423.469 2.089 0 1 HEAF biogenic COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)Cc2ccccc2)c1=O 25413161 RPPWYVMLTJTVKN-MSOLQXFVSA-N 409.486 2.012 0 1 HEAF biogenic CO[C@H](CC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 26186632 WVBBATQVSFCJAV-GOSISDBHSA-N 417.506 2.298 0 1 HEAF CC(=O)Nc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1 26263572 PDSWCSUPOLTKHI-UHFFFAOYSA-N 407.835 2.456 0 1 HEAF CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCC1=C[C@@H](OC)[C@@H](OC)C(OC)=C12 27730494 QBZZRUYNEOGHLW-LDQXTDLNSA-N 400.475 2.387 0 1 HEAF COc1cccc(C(=O)Nc2ccc(OCCNCCO)c(-c3ccnn3C)c2)c1 49045451 ICQZUCHSSMHLJE-UHFFFAOYSA-N 410.474 2.309 0 1 HEAF COc1cc(C=O)cc(OC)c1OC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 72114780 KNKWGZRXQVTNDQ-FQEVSTJZSA-N 419.384 2.353 0 1 HEAF Cc1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nn1 169707714 BTMCODBAWSSSPM-UHFFFAOYSA-N 404.434 2.177 0 1 HEAF CC(=O)N1CCc2ccc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C1 473120521 NYBVWXCUMDDIPH-UHFFFAOYSA-N 403.442 2.461 0 1 HEAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(Br)c(F)c(F)c2[nH]1 586921511 JNVIWRHEYZMENQ-UHFFFAOYSA-N 405.224 2.452 0 1 HEAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cccc(C(N)=O)c2[nH]1 587128199 JQSKBTWDYCDCET-UHFFFAOYSA-N 404.352 2.086 0 1 HEAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1cc(OC)c(OC)c(OC)c1)[C@@H](C2)C3=O 587445248 XYIRMOJJPCGJEP-ZSEKCTLFSA-N 400.383 2.449 0 1 HEAF NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccc(=O)n(CCC(=O)O)c1 1857639482 DZDICJVUJXNLMV-UHFFFAOYSA-N 409.320 2.264 0 1 HEAF COc1ccccc1CCN1C[C@H](C(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)CC1=O 2356675288 PBRRZFJFLCPANT-HBMCJLEFSA-N 413.562 2.467 0 1 HEAF CCOC(=O)C1=Cc2c(nc3ccccn3c2=O)N(CCc2ccc(OC)cc2)[C]1N 2356848196 WASNNIJUGYWRPL-UHFFFAOYSA-N 419.461 2.160 0 1 HEAF COC(=O)CCS[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O 26997419 SYPXNEIGAFLQEJ-LVJPOSNESA-N 400.537 2.461 0 1 HEAF N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccco3)c(F)c2)C1 40414096 XFLZHHXXFQAFLS-KDOFPFPSSA-N 421.494 2.189 0 1 HEAF C[C@H]1O[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C[C@H](O)[C@@H]1O 84602144 BZHMTPJDQAFTNF-YKRGOEPUSA-N 400.383 2.149 0 1 HEAF CC(C)NC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3ccc(F)cc3)nn2)O[C@H]1CO 95675490 IVGXTVZUVQFGHY-LNLFQRSKSA-N 405.474 2.090 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C 95864489 NWPVZRYQGHUYAI-MJUUVYJYSA-N 413.493 2.116 0 1 HEAF COc1cc2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn2c(OC)n1 103195666 CLEPMQUJYGFPNU-UHFFFAOYSA-N 404.235 2.249 0 1 HEAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 299886622 XMCMXCREUODMES-BHIYHBOVSA-N 400.475 2.009 0 1 HEAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2c(C(=O)OC)ccnc2[nH]1 586964797 FHKASLDKZDAOGY-UHFFFAOYSA-N 412.479 2.201 0 1 HEAF CC1(C)OC(=O)C(c2nc3c(Br)cnc(Br)c3[nH]2)=C1N 587255743 VRZBTEXWFYXAEN-UHFFFAOYSA-N 402.046 2.488 0 1 HEAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CN(C)S(C)(=O)=O 587867034 UOQGMUKMPHOHEJ-UHFFFAOYSA-N 405.398 2.499 0 1 HEAF CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1 1772607511 PRYICAVDSVRANS-VDZSZVPASA-N 405.506 2.357 0 1 HEAF Cn1cc(C(=O)NCc2ncccc2F)nc1CCNCc1nc2ccccc2[nH]1 1857540382 QMHCBUQSQOLZLE-UHFFFAOYSA-N 407.453 2.093 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)NCc2ccccc2)CC[C@@]1(C)O 2356289047 OROKVWSEWZVETB-SFHLNBCPSA-N 417.531 2.287 0 1 HEAF COC(=O)c1ccc2c(c1)nc1n2[C@H](CNC(=O)c2ccc3c(c2)OCO3)COC1 2356320875 UMGBKBWCZBFGAI-CQSZACIVSA-N 409.398 2.053 0 1 HEAF Cc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)N1CCOCC1 2356558976 SKDQINSETGJWIL-PQSRSFJPSA-N 408.564 2.116 0 1 HEAF C[C@@H](c1ccc(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948249 GVJGHGLMXNSVJN-AGRHKRQWSA-N 409.465 2.433 0 1 HEAF O=C(O)C1=C(Cl)CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 27524910 HKSUEZXGCBGPQL-CRAIPNDOSA-O 402.883 2.253 0 1 HEAF Cc1cc(COc2ccc(C(=O)NC[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 28897326 PFPQINANHHJKFH-IBGZPJMESA-N 404.426 2.060 0 1 HEAF C[C@@H]1C[C@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H]2O6)OC1=O 56738531 SNNCRIDWWYUSON-QPZMPWEVSA-N 411.498 2.278 0 1 HEAF CC(C)Oc1nc(N[C@@H]2CCOC2)ncc1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 95576286 GQBVRCDDSNTLFU-VLKURIFYSA-N 416.522 2.134 0 1 HEAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc([S@](C)=O)cc3)c3c(N)ncnc32)C1 95578820 WOMHUDZEMUYCEO-IZPCHGGPSA-N 410.503 2.162 0 1 HEAF O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccccc1 95677208 HHODKCKBDGVCKH-VAMGGRTRSA-N 401.507 2.009 0 1 HEAF O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@@H]3CCNC[C@@H]3F)nc12 96270697 CDQXYOYHHLAARJ-WFASDCNBSA-N 408.441 2.217 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1Cc1ccccc1 100141102 LDLXTWSARKTWSS-RLKXLNHUSA-N 407.514 2.181 0 1 HEAF O=S(=O)(NCCc1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc(Cl)nc1 586942843 PZBYZKOZZFKIJU-UHFFFAOYSA-N 408.867 2.294 0 1 HEAF O=C(CCc1nc2ccc(-n3cnnn3)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587025525 NVKYXWVTHNASJF-UHFFFAOYSA-N 418.446 2.023 0 1 HEAF Cc1ccccc1-n1cccc1[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963224497 SCUYJPJBFHCXFR-ZJOUEHCJSA-N 401.470 2.356 0 1 HEAF COc1ccc2nc(C[C@H]3CN(C(=O)C4CCOCC4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356305803 ILNNBLNAKWMRRQ-CVEARBPZSA-N 415.490 2.480 0 1 HEAF Cc1cc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)c3ccccc3)CN(C)C(=O)C2)no1 2356308197 YZRNGQSOYFACMW-MSOLQXFVSA-N 412.490 2.046 0 1 HEAF COC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@@](O)(C(=O)OC)C5)[C@@H]43 2356465774 GWQXRASFYLYGJN-QRYVVUSGSA-N 412.486 2.206 0 1 HEAF COc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@@H]5C=C[C@H]4C5)CC3)nc(N)c2cc1OC 25963913 BMYIHODBDZAJOJ-QLFBSQMISA-N 409.490 2.090 0 1 HEAF Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4cnccn4)CC3)c2[nH]1 95557836 YSOVGVFBIJMIIQ-UHFFFAOYSA-N 423.912 2.432 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@H]1CO 95903281 XHDRGBQMMXWPPT-BBWFWOEESA-N 408.499 2.018 0 1 HEAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 101757105 PMXXGGTXUOAZCL-GDLZYMKVSA-N 418.475 2.213 0 1 HEAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586946491 LKIAAXBAXVUMBM-OAHLLOKOSA-N 415.471 2.474 0 1 HEAF COc1cc2c3c(c1)O[C@]1(CCCc4nc(O)c(S(C)(=O)=O)cc41)[C@@H](C2)C3=O 587448025 HDNDOYLYZNMCFO-RBZFPXEDSA-N 401.440 2.179 0 1 HEAF COC1=C(C)C(=O)OC1=C1O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@@H]1C)N1CC[C@H]3[C@]41CC[C@H](C)O 2356453572 CNEADBPJIPHAPD-ABOFHFHUSA-N 403.475 2.060 0 1 HEAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NC[C@@H](O)CO)c(OC)c1 776860 LBGDXFPAPCVTEA-CQSZACIVSA-N 416.405 2.248 0 1 HEAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](O)[C@H]1COC(=O)[C@@H]1C2)OCO3 6017686 VLOMFQZOMYZLFI-TYILLQQXSA-N 414.410 2.487 0 1 HEAF biogenic COc1cc([C@H]2Oc3c(c(O)cc4ccc(=O)oc34)O[C@H]2CO)cc(OC)c1OC 15268959 AVNSJIACAHJAHG-DOTOQJQBSA-N 416.382 2.398 0 1 HEAF biogenic O=C(O)C[C@@H]1CCN(C(=O)Cc2cccs2)C[C@@H]1CCN1CCC(C(=O)O)CC1 20462872 RTRXVDLDAVFRAX-IRXDYDNUSA-N 422.547 2.417 0 1 HEAF biogenic CC(=O)Oc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 40430302 NQDVNSQWRBXZOV-UHFFFAOYSA-N 419.437 2.261 0 1 HEAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 40893369 WZHZCKRRAKFWHG-YADHBBJMSA-N 418.541 2.335 0 1 HEAF CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1OC(C)=O 65734539 JSZILQVIPPROJI-OTWHNJEPSA-N 404.507 2.423 0 1 HEAF CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6CN(C)[C@@H]6C5)ccc3-4)C[C@H]21 82153306 REZGXCQOMYFEFV-QBGYIRFESA-N 400.526 2.398 0 1 HEAF O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccncc32)CC1 84688103 OMSMDLGOLRRGGT-UHFFFAOYSA-N 407.474 2.177 0 1 HEAF CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 95878945 RUZRMCDDRQBRDU-HOACDTSZSA-N 419.525 2.281 0 1 HEAF Cc1cnc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)nc1C 116828446 ORNLGBMXOLRNAE-HZPDHXFCSA-N 407.453 2.022 0 1 HEAF COc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 143039166 FOLJWRCFTUIJDT-KRWDZBQOSA-N 421.453 2.331 0 1 HEAF N#Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1 148878033 AUFBRUCYTNGAAJ-UHFFFAOYSA-N 409.406 2.414 0 1 HEAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@H]1c1ccc(F)cc1 1772573181 WYHMEOFHTZILBL-IBGZPJMESA-N 417.506 2.435 0 1 HEAF Nc1nccc(-c2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)c3ncccc23)n1 1772625270 FZLQMPOGHBMYLQ-UHFFFAOYSA-N 409.427 2.084 0 1 HEAF CNC(=O)c1cc(C(=O)N[C@@H]2[C@H]3COC[C@H]32)cc2c1O[C@H](CF)[C@H]2c1ccccc1 1911574396 WZQLVEPIBAOOGF-RMMWZPCPSA-N 410.445 2.283 0 1 HEAF CS(=O)(=O)c1ccc(CN2C[C@@H](F)[C@H](OCc3nc4cnccc4[nH]3)C2)cc1 2356398230 WSFXFSCOVHHBQZ-CRAIPNDOSA-N 404.467 2.101 0 1 HEAF CN[C@@H]1[C@H]2[C@@H]([C@]3(C)CC[C@H](C(C)(C)NC)O3)CC[C@@](C)(NC=O)[C@H]2CC[C@]1(C)O 2356841129 NEZPGYBMFMCJIG-UBVIZFPZSA-N 409.615 2.202 0 1 HEAF C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H]2CCCC[C@@H]2[C@H]1C(=O)O 13599916 OLMPXRUAQBIBRA-YYTXDEJISA-N 402.491 2.152 0 1 HEAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccco1 13681379 GWHLEQPYAKBEOB-RZQQEMMASA-N 424.453 2.369 0 1 HEAF COc1cc(C)c2c(c1C(=O)O)Oc1c(c(C)c(O)c3c1[C@@H](O)OC3=O)OC2=O 14715883 HIPOOOQGJTVSMG-IBGZPJMESA-N 402.311 2.202 0 1 HEAF biogenic COc1cc2nc(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)c2cc1OC 36382572 YUGZOGLXXKMEMD-UHFFFAOYSA-N 414.554 2.295 0 1 HEAF CC(C)(C)c1nc(N2CCOCC2)ncc1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 95579549 YIHXPSZKPGKYQZ-AMJDYWDLSA-N 414.550 2.280 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)NC[C@H]1C 95690282 PXLHMJKVTIIEQJ-ZRGWGRIASA-N 406.527 2.310 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95905402 UWUYFIXOXMAJDQ-KZNAEPCWSA-N 422.526 2.408 0 1 HEAF COc1ccc2c(c1)CCN1C(=O)[C@@H]3CCC[C@@H]([C@H]21)N3S(=O)(=O)N1CCCCC1 100406215 PLIXCWFJAQYYCJ-UFYCRDLUSA-N 419.547 2.088 0 1 HEAF CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccn3c(=O)c(C)c(C)nc13)C2=O 205415123 HEZDUMLFPNCOQB-HNNXBMFYSA-N 419.489 2.162 0 1 HEAF COC(=O)c1ccnc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)c1 223506635 YIOSLGMJVHUKHM-UHFFFAOYSA-N 402.495 2.144 0 1 HEAF Cc1ccccc1N1CCN(C(=O)CN2C(=O)C[C@@](C)(c3ccccc3)C2=O)CC1 473090073 UVMQCDIGZJFLDL-DEOSSOPVSA-N 405.498 2.360 0 1 HEAF O=C(O)C[C@@H](O)Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586892647 USSGMNMIORZCAE-LBPRGKRZSA-N 409.851 2.395 0 1 HEAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 586931858 MQVCVWDQFVVFEG-UHFFFAOYSA-N 401.370 2.153 0 1 HEAF C[C@]1(c2ccccc2C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963219879 USYLJMCJDJQNMP-DOXZYTNZSA-N 404.392 2.450 0 1 HEAF O=C(N[C@H]1C[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)C1)C1CCOCC1 1772622684 RHGHYBADTJOTMY-CALCHBBNSA-N 407.478 2.080 0 1 HEAF Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc(C2CC2)cs1 1772653734 SZVATEWZXLJATR-CYBMUJFWSA-N 402.524 2.184 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCCN1[C@H]2[C@H]3[C@H](C)C(=C1OC(=O)C(C)=C1OC)O4 2356417255 WAULTDWQPCNZBI-LKRLJGHLSA-N 405.491 2.451 0 1 HEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356780614 FOQIKYGEURAXIR-ZBAQJFPESA-N 418.530 2.184 0 1 HEAF COc1cc(O)c2c(c1Cl)C=CC[C@H](O)[C@H](O)[C@H](O)CCC[C@@H](C)OC2=O 2356803582 XGLNDLGMFSZWKZ-LHAXHYPGSA-N 400.855 2.269 0 1 HEAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(C)cc1 2356825386 HDBNKTSQRLLPLJ-TUFLPTIASA-N 421.607 2.095 0 1 HEAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)Cc1cc(F)ccc1F 61926680 TUGDHJFQGABKKV-FQEVSTJZSA-N 422.453 2.312 0 3 HEAF CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21 3870526 PFAYCUAUBOGVDX-AWEZNQCLSA-N 400.456 2.078 0 1 HEAF in-vivo CSCC(=O)N1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1 5396317 YXLMXGYNBCYUPO-MRXNPFEDSA-N 401.513 2.383 0 1 HEAF biogenic O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@H](O)[C@H]1Cc2ccccc2O1 26985484 FWDLFXCIZVLKES-PCICJUBYSA-N 402.487 2.466 0 1 HEAF CC(C)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)N1CCCNCC1 82082467 VXVFHBYFKYAENM-KRWDZBQOSA-N 401.536 2.463 0 1 HEAF CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(C(C)C)O[C@@H]2[C@@]1(C)F 224146583 LZAMBKJSMJQLGV-QZGQPUAXSA-N 415.362 2.450 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@]3(O)C=C(CO)[C@@]12O 257373887 ABFOJGYAILKEJB-PFMQYRJWSA-N 418.486 2.172 0 1 HEAF endogenous,in-man Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C(F)(F)F)nn1S(=O)(=O)N(C)C)O2 587381950 JBAFIAZBEJOKNP-CYBMUJFWSA-N 418.397 2.154 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@@H]4C[C@H]4C3)n2)cc1OC(F)F 653775407 MUKLFHZULONXOZ-XUXIUFHCSA-N 416.432 2.156 0 1 HEAF CNC(=N)N1C=C[C@@H]2CC[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@@]25C1 2356356298 ZHWWPXGZCCUWQG-HLFDZGEISA-N 415.534 2.191 0 1 HEAF COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](C[C@H](O)C4=C2[C@@H]1CC4)[C@]31CC[C@](O)(C(C)C)OC1 2356472131 LXEHHFJDGSCIRP-VTLNHTPCSA-N 419.562 2.340 0 1 HEAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccncc4)CC3)c(F)c2)C(=O)O1 3828191 PDZIFKUNPBSTBT-SFHVURJKSA-N 413.453 2.009 0 1 HEAF CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC(=O)[C@H]3CO[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 36221619 UOHZVTISHAIGDV-FVYHQBCOSA-N 404.459 2.472 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]3(F)[C@H](O)C[C@]21C 36384934 SYWHXTATXSMDSB-AKHMVTBTSA-N 422.493 2.445 0 1 HEAF N=C(N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1 40504273 ZNLJLXZVPJDUOT-LJQANCHMSA-N 404.474 2.235 0 1 HEAF CC(C)Oc1ccccc1N1CCN(CCOC(=O)CN2CCCCC2=O)CC1 53146890 NJIMRYVDUQIHPS-UHFFFAOYSA-N 403.523 2.152 0 1 HEAF COc1ccccc1N1CCN(CCCN2C(=O)C3=C(SCCS3)C2=O)CC1 98082133 HNPNUUJASTUDFM-UHFFFAOYSA-N 419.572 2.268 0 1 HEAF O=C(NCc1cccc(OCCSc2nc[nH]n2)c1)c1nc2ccccc2c(=O)[nH]1 114402846 OXTBPBSHWBJLJN-UHFFFAOYSA-N 422.470 2.142 0 1 HEAF in-vitro CC(C)Nc1nc(-c2ccc(CC(=O)N3CCOCC3)cc2)cc2ncn(C)c(=O)c12 115621956 MOVFGUGZOHACDS-UHFFFAOYSA-N 421.501 2.217 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587231217 MRTAWGVZGHLVMX-HXUWFJFHSA-N 424.461 2.234 0 1 HEAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn(-c3cscn3)c3ncc(F)cc13)C2 1772598065 PZIDYURBAOKOOS-ZIAGYGMSSA-N 401.467 2.213 0 1 HEAF COc1ccccc1NC(=O)NC[C@@H]1O[C@@H](Cc2cc(CN(C)C)on2)CC[C@@H]1O 2356287147 CZEWPHYGYVFATA-BPAFIMBUSA-N 418.494 2.018 0 1 HEAF CCCCCCN1CC2(C1)CN(C(=O)c1ccc(OC)cc1)C[C@H]1COCCN12 2356674846 WPNKGZGJXHGHRD-FQEVSTJZSA-N 401.551 2.487 0 1 HEAF COc1ccc(N2C(=S)N(Cc3cccs3)[C@H]3[C@@H]2[C@@H]2C[C@@H](O)[C@@H]3OC2=O)cc1 2356855682 RSIKELATALDCSA-ADHGMGHFSA-N 416.524 2.407 0 1 HEAF Cc1cc(N2CCC(COc3ccc4c(c3)CN(C(=N)N)CC4)(C(=O)O)CC2)ccn1 13644386 ULQUPWKRNMIQJA-UHFFFAOYSA-N 423.517 2.392 0 1 HEAF CCOCCOc1cccc(-c2nc(N)[nH]c(=O)c2I)c1 29549217 OWHURCNWRZAILY-UHFFFAOYSA-N 401.204 2.039 0 1 HEAF CCCc1cn(CC[C@@H]2CC[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)nn1 95676738 JUDGCNLDIJTAJU-KFKAGJAMSA-N 405.474 2.490 0 1 HEAF O=C(C1CCOCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2CCC(F)(F)F 95796750 ISOIFFQRPJWVTA-QZTJIDSGSA-N 412.452 2.407 0 1 HEAF COCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(C(=O)N(C)C)c4)cc3[C@@H]21 95878809 GITVRLFUNGOERH-RZFNWQHOSA-N 423.513 2.378 0 1 HEAF CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1CC1CC1 95879587 LFZHAXFGYXLCLA-MPJJRAAHSA-N 407.514 2.025 0 1 HEAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 95903081 WARQVQDGSWZACN-WVVHNUNQSA-N 414.502 2.336 0 1 HEAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3C[C@H]3CCCN3)ccc2[nH]1 141265921 IMOCUQOMPMIGDE-JLCFBVMHSA-N 421.457 2.142 0 1 HEAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCC[C@H]2C)cc1 141577916 PHCAYOSMYGAILI-KBAYOESNSA-N 405.520 2.040 0 1 HEAF CC(C)[C@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@H]3c3cncc(F)c3)nc12 165752976 LYGAZBUPOLXLRE-ROUUACIJSA-N 412.469 2.352 0 1 HEAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587764181 OSEOOQVMHNUXRZ-XTZNXHDOSA-N 424.270 2.497 0 1 HEAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)C3CC3)C=C2C)CC1 2356311262 ZXSSXJWOLXSVJG-HBMCJLEFSA-N 403.567 2.448 0 1 HEAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2cnccn2)C1 4546090 NOVMFGVHYIZGIB-QFBILLFUSA-N 400.454 2.332 0 1 HEAF C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc(C(=N)N)cc1 27724277 DYENFGOOMAGHCX-CQSZACIVSA-N 410.499 2.107 0 1 HEAF O=C(Nc1ccccc1)N[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)C(=O)O 29341318 FARNRYIKLFPBRI-WBVHZDCISA-N 411.414 2.084 0 1 HEAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccco1 35849075 GWHLEQPYAKBEOB-GUXCAODWSA-N 424.453 2.369 0 1 HEAF O=C(CC1CC1)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@H]21 95894170 KEYMFMURPXAOEL-SJBKTWHCSA-N 412.511 2.351 0 1 HEAF COc1cccc(N[C@@H](CC(N)=O)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1 202049705 OUQJVOKQUDFUHE-HNNXBMFYSA-N 410.459 2.476 0 1 HEAF COc1nccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=O)nn34)cc12 204938258 RBFQIOHPMCPMFR-UHFFFAOYSA-N 402.432 2.360 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NCC4CC4)cc(Nc4cccc(O)c4)nc23)N1 205038330 XRPZGYYVIKDRTQ-UUASQNMZSA-N 405.418 2.181 0 1 HEAF O=C(COc1ccccc1C1CCNCC1)NC[C@H](O)CN1CCc2ccccc2C1 218913010 KGDOUSKDMOUNIT-QFIPXVFZSA-N 423.557 2.068 0 1 HEAF CC[C@H](C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 504145814 XDJRPBOTYGEWOQ-VKRGEFJLSA-N 417.550 2.095 0 1 HEAF biogenic CCCc1c(O)ccc2c1O[C@@](C[C@H](N)C(=O)O)(c1cccc(O)c1N)CC2=O 587469722 JXKDNVSQEZVLFL-LHSJRXKWSA-N 400.431 2.295 0 1 HEAF CC[C@H](O)C[C@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 1772647657 WXCVDEUJZBRYIT-ZYHZDUJJSA-N 403.475 2.060 0 1 HEAF O=C(c1ccco1)N1CCC(c2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)CC1 103743658 YWINVXITTNVAOL-UHFFFAOYSA-N 422.420 2.266 0 3 HEAF CC(=O)O[C@@H]1C=C2C(=O)O[C@@H]3C[C@](C)(O)[C@](C)(CCC4=CC(=O)OC4)[C@H](C1)[C@@]23C 13483979 LXZOWMUJDOKVLN-XQTCMNADSA-N 404.459 2.221 0 1 HEAF biogenic CCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O 29037283 OFXKKKKJJGJUBD-UHFFFAOYSA-N 404.352 2.363 0 1 HEAF in-vivo O=C(CSc1nc2ccc(F)cc2c2c1CCCC2)Nc1c[nH]c(=O)[nH]c1=O 40011789 KBAVSRQHAZYNMY-UHFFFAOYSA-N 400.435 2.360 0 1 HEAF N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccco3)cc2)C1 40410171 CIUMIPFTTLTKPY-AEFFLSMTSA-N 403.504 2.049 0 1 HEAF CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(C[C@H](N)C(N)=O)cc3)cccc12 70718963 VWOXJXKIGNLPCN-SFHVURJKSA-N 412.515 2.062 0 1 HEAF CC(C)NC(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@@H](C)CO)C[C@@H]1C 95834824 XZXNUYDCQDAXAA-TXPKVOOTSA-N 420.554 2.023 0 1 HEAF CC(C)[C@@H](C(=O)O)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21 103200798 RPVVCNHKIYUVOD-HNNXBMFYSA-N 423.416 2.011 0 1 HEAF CCCCO[P@@](=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1 169344628 CWYCSXCPQBWPFU-GVDBMIGSSA-N 418.475 2.206 0 1 HEAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586957834 DDYRGQSRIOLSNM-GOSISDBHSA-N 401.423 2.357 0 1 HEAF CCOc1ccccc1[C@](N)(c1nc2cccc(S(N)(=O)=O)c2[nH]1)C(F)(F)F 587091471 DLRCNTKZDUJPJV-INIZCTEOSA-N 414.409 2.374 0 1 HEAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)c1ccccc1)NCCc1c2c(C(C)C)nn1C 962922022 QAJFZJUMRALTNL-FDDCHVKYSA-N 410.518 2.362 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1c[nH]c(C(=O)NC[C@@H]3CCCO3)c1)NCC2 962929764 XHNKHGRXFQVHMI-FDDCHVKYSA-N 410.518 2.035 0 1 HEAF CC1=C[C@H](CNS(C)(=O)=O)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356307799 TWPUWTBJFJDLSL-ARFHVFGLSA-N 407.540 2.416 0 1 HEAF Cc1nc(N2CCC[C@@H]2C(=O)NCc2ccco2)nc2cc(S(C)(=O)=O)ccc12 14955285 SYXBDLFLRSMPQC-GOSISDBHSA-N 414.487 2.220 0 1 HEAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(CCO)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O 40955463 MVPPGKRQNRSZJJ-UMTCVLDUSA-N 420.638 2.339 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@@H]2CCCN(Cc3ccc(OCCO)cc3)C2)cc1 95785270 RCCYONLADSWZKN-LJQANCHMSA-N 404.532 2.309 0 1 HEAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95900727 ZQPIRYHZQRYESG-RWCSOYMTSA-N 417.506 2.223 0 1 HEAF CNCc1ccc(C(=O)Cn2ncc(OCc3ccc(OC)cn3)cc2=O)c(C)c1 169711481 FLTSKMOUOHOQGD-UHFFFAOYSA-N 408.458 2.137 0 1 HEAF COCc1c(O)c(C(=O)O)c(C=O)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2 238762748 JRWKNMDKBNHBER-UHFFFAOYSA-N 402.311 2.201 0 1 HEAF COC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2c1 587259709 KLEIUDXZMGIGPJ-ZDUSSCGKSA-N 417.263 2.453 0 1 HEAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCC[C@H]5N)c4)cnn3c2)cn1 1857604751 HKLLQKJDGCIDLW-IAGOWNOFSA-N 407.503 2.468 0 1 HEAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](N(Cc2ccccn2)Cc2ccccn2)[C@@H]1O 2356286860 AMWPEDJIXGXTKY-URVUXULASA-N 412.534 2.160 0 1 HEAF CC1=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23C(=O)C[C@H](O)[C@H](O)CCC1 2356463211 SFPMHQAHHHIYFM-UKUKJSKBSA-N 419.562 2.272 0 1 HEAF O=C(Nc1cccc(F)c1)N1CCC(O)(c2csc(CN3CC[C@H](O)C3)n2)CC1 2356654922 PSKFRCMEEHUMCP-INIZCTEOSA-N 420.510 2.364 0 1 HEAF COc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1 1860516 PEUKXDMLRFLUFJ-OALUTQOASA-N 422.437 2.287 0 1 HEAF O=C1C[C@@]2(N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 13601458 IEJJKDDDJOGFPG-SFHVURJKSA-N 403.207 2.486 0 1 HEAF N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@H](CC(=O)O)Cc3ccccc3)C2)cc1 13763269 RVDDMESACYNOPF-ZWKOTPCHSA-N 408.458 2.056 0 1 HEAF COC[C@@H](O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 28134227 SPATVCDORUQLRS-INIZCTEOSA-N 407.898 2.330 0 1 HEAF COC(=O)[C@@H](C)N1C(=O)[C@@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45300740 LJNRQACXQCOXLE-GHMZBOCLSA-N 416.405 2.245 0 1 HEAF CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC)cc3[C@H]1O)CO2 85593020 VHUMZSHGJGQIDD-XQTRSNPVSA-N 401.459 2.207 0 1 HEAF biogenic,in-vitro O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95894538 QALVRHUHRKABFC-AKFKNWHVSA-N 420.509 2.358 0 1 HEAF O=C1COc2ccccc2N1CCCN1CCN(c2cccc3nc(O)oc23)CC1 1772612233 VQKRYESCJYNAOI-UHFFFAOYSA-N 408.458 2.471 0 1 HEAF NCc1nnn(Cc2ccccc2)c1N/C=C\[C@@H]1[C@@H](CN)N=NN1Cc1ccccc1 1911577343 YYUVPYOXSFKEDN-KGWQINORSA-N 417.521 2.290 0 1 HEAF CC1=C[C@@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@H](O)[C@]2(O)[C@@H]1O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 2356388231 XLAPKZMXOAISFW-PSGRJZJOSA-N 418.530 2.022 0 1 HEAF CC(=O)OCC(C)=CCCC1=C[C@H](C[C@@](C)(O)[C@@H](O)CCC(C)=CCO)OC1=O 2356485382 DTIXDZMBHXHHCG-RZUBCFFCSA-N 410.507 2.349 0 1 HEAF COc1cc(C=CC(=O)OC[C@H](O)COC(=O)C=Cc2ccc(O)cc2)ccc1O 2356582376 GRWHNBXHXKFRHQ-GOSISDBHSA-N 414.410 2.280 0 1 HEAF COC(=O)[C@@H]1[C@H](C(=CC=CC(C)(C)O)COC(C)=O)CC[C@@]2(C)C[C@@]1(O)CC[C@H]2O 2356653109 AZMYPPRBOSDBMG-GCAMRICFSA-N 424.534 2.284 0 1 HEAF O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1CCC[C@@H]1c1nccs1 20537675 QWHCIOBPPGNIBN-QGZVFWFLSA-N 409.519 2.052 0 1 HEAF COC1=C2C(=C[C@H](OC)[C@@H]1OC)CC[C@H](NC(=O)CF)c1cc(=O)c(OC)ccc12 27714643 UWCMNTODWNKSOD-XERREHJYSA-N 419.449 2.304 0 1 HEAF C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCC3)C23CN(S(=O)(=O)CC)C3)cc1 95869286 LIRRQVBDEWLTGB-WWPFTFTGSA-N 418.559 2.211 0 1 HEAF O=C(CN1CCOCC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21 95877825 OBYHSUOWYSOUPL-ZFJSRUIDSA-N 407.514 2.362 0 1 HEAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1C(=O)O[C@@H](C)C(=O)c1ccccc1 136401201 UQTSMQTTZAKIRS-LXZKKBNFSA-N 401.415 2.128 0 1 HEAF COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 169304559 OZKGIYOKWNOVAS-RNEXODBNSA-N 411.454 2.253 0 1 HEAF Cc1nc([C@@H]2CCOC2)c2c(N3CCc4cnn(CC(F)(F)F)c4C3)ncnn12 169711799 OCGGLSQFJOWXTE-CYBMUJFWSA-N 407.400 2.258 0 1 HEAF O=S(=O)(c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1)N1CCOCC1 586918026 IITBYLXBOQTEGN-SFHVURJKSA-N 401.444 2.096 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760463 KEYFMBPKUYPIJA-KWFDTGPKSA-N 413.287 2.359 0 1 HEAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356504359 NVZSFKNAUBITLK-IIYWAEJBSA-N 418.530 2.184 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc3ccccc3n2)C1 61906273 OHWLNXVIPBFBCT-HXUWFJFHSA-N 403.504 2.333 0 3 HEAF CCN1CCC[C@H]1CNC(=O)c1c(O)ccc(I)c1OC 12356025 FKOZYIIIHDNKFQ-JTQLQIEISA-N 404.248 2.220 0 1 HEAF CCCCOc1nc(N)c2nc(O)n(Cc3ccc(F)c(CC(=O)OC)c3)c2n1 13984046 LCHBDKCICFGKNT-UHFFFAOYSA-N 403.414 2.196 0 1 HEAF CS(=O)(=O)c1ccc2c(c1)[C@@H](N1CCN(CCO)CC1)C[C@@H]2c1ccc(F)cc1 22937933 DGEMRQOHHQEUDR-IRLDBZIGSA-N 418.534 2.416 0 1 HEAF CN(Cc1cc2ccc(F)cc2n(CCN2CCCCC2)c1=O)C[C@@H]1COCCO1 45302678 DTSKSKMIVRCMIV-OAQYLSRUSA-N 417.525 2.474 0 1 HEAF O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3cccnc3)CC[C@H]2O)CC1 84690058 SENHAZYRGUUMFU-NHCUHLMSSA-N 411.477 2.391 0 1 HEAF CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@@H](C)O)[C@](C)([C@@]2(C)CC1)[C@@]31CO1 85562887 MUIQEOKJENXWJC-GNEHQOSTSA-N 404.503 2.445 0 1 HEAF COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@H](CO)N2C(C)=O 95794797 BJXSNMWRJPHMRZ-RBBKRZOGSA-N 412.461 2.027 0 1 HEAF O=C(C1CCCCC1)N1C[C@@H]2O[C@H](CNS(=O)(=O)c3ccccc3F)CC[C@@H]21 95795566 ZRFQCGKRWQKJHA-SZMVWBNQSA-N 410.511 2.443 0 1 HEAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 587245252 RKVWDXRUNMXDHQ-UHFFFAOYSA-N 411.443 2.350 0 1 HEAF NNc1nc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)nc(N2CCOCC2)n1 653830132 NHYZWBJFOYAQRZ-UHFFFAOYSA-N 403.450 2.281 0 1 HEAF CCOC(=O)c1[nH]cnc1[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962699449 OLFFGHPJWWAEKB-RYUDHWBXSA-N 401.316 2.433 0 1 HEAF CN1CCN(C(=O)c2cc3n(n2)CCN(Cc2ccc(Cl)c(Cl)c2)C3=O)CC1 1772650828 HKAFHMUOYWOMGY-UHFFFAOYSA-N 422.316 2.234 0 1 HEAF CC1=C(c2nc(C)no2)N2C(=O)[C@@H](NC(=O)COc3ccc(Cl)cc3)[C@H]2SC1 1857585076 ABWJRWWYSDVVPG-RDTXWAMCSA-N 420.878 2.241 0 1 HEAF COc1cc(OC)c(-c2cn3ccc(N4CCN[C@@H](CO)C4)cc3n2)cc1Cl 1857596614 LCLIQJHAMAVIEZ-CYBMUJFWSA-N 402.882 2.442 0 1 HEAF CCNC(=O)NC[C@@H]1O[C@@H](Cc2cc(CN(C)Cc3ccccc3)on2)CC[C@@H]1O 2356682691 QHMWPJIUIBKBLC-GIVPXCGWSA-N 416.522 2.077 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)CCc1ccccc1 61904112 XYOKPTAHVYOYGU-FQEVSTJZSA-N 404.463 2.254 0 3 HEAF COC(CNC(=O)[C@H](Cc1ccccc1)NC(C)(C)C(=O)NC1CCCCC1)OC 205714857 NFNASUPLWQBPEC-IBGZPJMESA-N 419.566 2.150 0 3 HEAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@]2(C)[C@H]1OC(C)=O 257631694 XUCKYCQJMPCOTH-KJTQANOASA-N 410.463 2.025 0 3 HEAF CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2492068 UMBHCHPTFMTESS-INIZCTEOSA-N 418.563 2.207 0 1 HEAF CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(Cl)cc1)CC2 12130657 BKOWZYNYORPECF-KRWDZBQOSA-N 411.959 2.236 0 1 HEAF O=C(O)CN1C(=O)[C@H](N[C@@H](CCc2ccccc2)C(=O)O)CCCc2ccccc21 29311882 YGBQDZYXUTUTOQ-MOPGFXCFSA-N 410.470 2.485 0 1 HEAF CN(Cc1cc2ccccc2n1C)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](C(=O)O)N2 53007022 ZOJIZERRNVMFMV-HXUWFJFHSA-N 420.469 2.288 0 1 HEAF CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(SC)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 64573803 RKJKDVYPADJOKQ-SFFUCWETSA-N 410.923 2.375 0 1 HEAF O=C(C[C@H]1CC[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccccc1 95907243 YYWVJIKCQJEWQE-AABGKKOBSA-N 400.450 2.171 0 1 HEAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2C[C@@H]([C@@H]13)[C@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@H]1[C@@H]2OC(C)=O 256444569 MLYKFKUTKJPICF-LWJUYCGBSA-N 419.562 2.085 0 1 HEAF CCCc1c(O)ccc2c1O[C@@H](c1c(OC)nc(N)nc1N1CCOCC1)CC2=O 587473724 BSLGWPURCKXORC-MRXNPFEDSA-N 414.462 2.269 0 1 HEAF COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](C(C)C)P(=O)(O)O)cc1 653762982 SQRCOVLYHLVMCB-KRWDZBQOSA-N 414.420 2.441 0 1 HEAF Cc1c(O)ccc2c1[C@@]1(C[C@H]3C[C@@H](O)[C@@H](C1)N3Cc1ccccc1)N[C@H](C(=O)O)C2 963465375 CEFHFNNUGGSRBK-XINAXCJHSA-N 408.498 2.293 0 1 HEAF Oc1nc(N2CC3(COC3)C2)nc(N[C@H]2CCCNC2)c1-c1nc2ccccc2s1 1772571452 HSUBYEQCFHRWCK-ZDUSSCGKSA-N 424.530 2.459 0 1 HEAF COc1ccc(-c2ccc(C(=O)N[C@@H](CN)c3ncc(CO)s3)[nH]2)cc1OC 1772630803 UBUWNDFANQQXSE-HNNXBMFYSA-N 402.476 2.078 0 1 HEAF Cn1c(C(=O)NCC=Cc2c[nH]c(=N)[nH]2)cc(Br)c1Br 2356639925 IYWMIUVWNUKXHQ-UHFFFAOYSA-N 403.078 2.129 0 1 HEAF CS[C@]12Cc3ccccc3N1C(=O)[C@]1(SC)CC3=CC=C[C@@H](O)[C@H]3N1C2=O 2356663143 VMAQUOXNRYDJGR-GIYDNNGJSA-N 400.525 2.166 0 1 HEAF O[C@@H]1CC[C@@H](Cc2cc(CN3CCCCC3)on2)O[C@H]1CNCc1cccnc1 2356766263 SLQNGGTZTRSVDP-NNWRFLSQSA-N 400.523 2.296 0 1 HEAF O=C(C(=O)N1CCC(CNC(=O)[C@@H]2COc3ccccc3O2)CC1)c1cccs1 199720908 GPOHVFGBVPCLLG-KRWDZBQOSA-N 414.483 2.126 0 3 HEAF COC(=O)C1=CO[C@H](C)[C@@H]2[C@@H]1Cc1nc(C(=O)O)cc3c4cc(O)ccc4n(c13)[C@@H]2O 14612732 UMYUYGCTTATOHK-GPZKIYLVSA-N 424.409 2.348 0 1 HEAF biogenic COc1cccc(-c2nn(C)c3sc(C(=O)NCCN4CCOCC4)cc23)c1 20233372 GHVUFIKDGIXCIT-UHFFFAOYSA-N 400.504 2.372 0 1 HEAF COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4cccc(C#N)c4)CO[C@@H]23)cc1 25233991 NVOMEVCOUSIJNP-BQJUDKOJSA-N 409.442 2.440 0 1 HEAF biogenic O=C1[C@H]2[C@H]3CCC[C@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 29203956 GZFWSKASWOQXNN-FGYAAKKASA-N 411.550 2.190 0 1 HEAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccccc1 95907236 YYWVJIKCQJEWQE-ZCNNSNEGSA-N 400.450 2.171 0 1 HEAF CCO[C@H](Cc1ccc(C(=O)OCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O 114959051 PLJIGWDWHBHANZ-GOSISDBHSA-N 422.455 2.414 0 1 HEAF CS(=O)(=O)[C@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 140194826 BCEAPOAHXRFXEF-KRWDZBQOSA-N 409.515 2.252 0 1 HEAF CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cnc3n2)C1 169074838 PRFVBRQVSWJXTQ-AWEZNQCLSA-N 415.523 2.277 0 1 HEAF O=C(CN1CCN(c2nn3cnnc3c3ccccc23)CC1)Nc1ccccc1F 215918318 BHVHDBRXRXVZBM-UHFFFAOYSA-N 405.437 2.177 0 1 HEAF COCCCOc1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)nc2ccccc12 215985891 VTVINOQRYMOHJT-DNVCBOLYSA-N 414.506 2.086 0 1 HEAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)Cn3ccncc3=O)c2F)cn1 224545002 GSHGQDQTTDWZFE-CQSZACIVSA-N 411.437 2.129 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)[C@@H](O)C(=O)c1ccccc12 587835446 WSIHKVFYWLDUFA-OJNOEAMPSA-N 404.235 2.492 0 1 HEAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)NCCN1CCOCC1 587869938 VIGQDURIRQXDRY-UHFFFAOYSA-N 415.441 2.027 0 1 HEAF COC(=O)c1cc(OC)n(-c2nn(-c3ncccn3)cc2Br)c1OC 587938892 FMBSPMPMRCBVDZ-UHFFFAOYSA-N 408.212 2.019 0 1 HEAF O=C1[C@H]2C[C@@H](CN2C(=O)C2CCOCC2)Oc2ccccc2N1Cc1ccccn1 2356299019 RKHBVBFSSKKNJJ-AZUAARDMSA-N 407.470 2.403 0 1 HEAF O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)Nc1ccccc1C(F)(F)F 61896136 KBWSXVQSHVOJBI-GARJFASQSA-N 404.370 2.384 0 3 HEAF COc1ccc(-c2c(F)cc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)ccc1=O 3812681 REBPUWVVXMKTDV-AWEZNQCLSA-N 404.369 2.462 0 1 HEAF O=S(=O)(NCCO)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1 49111774 OLRRJHAWXDSFED-UHFFFAOYSA-N 402.501 2.318 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)N[C@H]2CCCCNC2=O)co1 82072811 HDSMZXNPJIRXIB-FUHWJXTLSA-N 410.474 2.040 0 1 HEAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(N3CCOCC3)cc1)C1=C(O)CCCC1=N2 104025444 LHWIMOPXHQQJEE-GOSISDBHSA-N 422.485 2.135 0 1 HEAF Cn1cnc2cc(-c3ccc([C@H]4CCC(=O)N4)cc3)nc(N[C@@H]3CCOC3)c2c1=O 115626000 LTJYRBFBMQEDCU-HZPDHXFCSA-N 405.458 2.147 0 1 HEAF CNC(=O)COC1CN(C(=O)c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)C1 143406600 NGTWORYWXOWHKC-FQEVSTJZSA-N 420.387 2.052 0 1 HEAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)CNCC2 168697486 AGRIAQVLAMRADL-UHFFFAOYSA-N 405.433 2.483 0 1 HEAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc(F)c1 205042624 HPDVKNQJQJLLCI-SOOGHKCXSA-N 422.424 2.191 0 1 HEAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCC[C@H](N)C3=O)n2)n1 211010564 URRUOKGGTGKOSU-HNNXBMFYSA-N 400.446 2.035 0 1 HEAF CO[C@@H]1C[C@H]2[C@@]3(CCC[C@@]2(C)COC3)[C@@H]2[C@H](OC(C)=O)C[C@@H]3[C@H](O)[C@@]21C(=O)[C@@H]3C 503899907 LVKOHWCPTHGNMX-FAFCNDIMSA-N 406.519 2.362 0 1 HEAF biogenic CNS(=O)(=O)N1CCC(c2nc3cc(Br)c(F)c(F)c3[nH]2)CC1 586955073 SWKYLZSHGQBVBI-UHFFFAOYSA-N 409.256 2.247 0 1 HEAF COC(=O)c1ccnc2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc12 587113794 LSGCQTLVJVLKPO-UHFFFAOYSA-N 403.324 2.465 0 1 HEAF COC(=O)CC[C@H](N)c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587260126 QVCJUDBCKSOECB-ZDUSSCGKSA-N 418.475 2.325 0 1 HEAF CCOC(=O)[C@@H]1CCNC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344484 CRIXLPCHOFORPR-AQOAWAETSA-N 413.401 2.328 0 1 HEAF COc1cc2c3c(c1)O[C@H](c1ccc(OCc4nnnn4C)c(OC)c1)[C@@H](C2)C3=O 587437936 MBUHMVQVUFFEIV-LHSJRXKWSA-N 408.414 2.295 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(CC(=O)O)C=C2[N+](=O)[O-])N1 587753979 XIELKDMCLSKWAR-FVMDXXJSSA-N 412.215 2.350 0 1 HEAF COC(=O)[C@]1(CC(=O)c2ccnn2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755583 AZHXCTMPJQUAKQ-XTZNXHDOSA-N 424.270 2.497 0 1 HEAF CCOC(=O)CC[C@@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963237251 XBRBMJFAJGRKGP-LAUBAEHRSA-N 400.431 2.237 0 1 HEAF Cc1c(O)ccc2c1[C@]1(CC(=O)C[C@H](c3ccco3)[C@H]1n1cncn1)N[C@H](C(=O)O)C2 963487045 AYBKJBOGLQETIW-HRSBRNJNSA-N 422.441 2.067 0 1 HEAF CCOc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC 1772642123 SUIIPMHKAIVHFW-UHFFFAOYSA-N 401.511 2.380 0 1 HEAF NC(=O)Cc1ccccc1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1 1911582481 CIRDBZALQMVJBN-SFHVURJKSA-N 412.490 2.088 0 1 HEAF COCCN1C(=O)[C@H]2C[C@@H](CN2C(=O)c2ccccc2C(=O)O)Oc2ccccc21 2356302088 LQASHRIRTUNOIH-KBXCAEBGSA-N 410.426 2.040 0 1 HEAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1 36388533 BUWNJHGGHGETFL-DOTOQJQBSA-N 416.474 2.319 0 3 HEAF CN(Cc1ccc2ccccc2n1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 13891417 DOUINBOCIFSYBA-LJQANCHMSA-N 415.515 2.478 0 1 HEAF COc1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cn(C)c12 32086543 NRWIBWOCPOGBQF-OAHLLOKOSA-N 420.469 2.138 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCSCC2)cc1 43527256 XGCACYDHAWAXEA-CEXWTWQISA-N 409.621 2.033 0 1 HEAF biogenic CNC(=O)c1ccc(O[C@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cc1C 45257583 OZGKVRXNNDLXIA-QZTJIDSGSA-N 423.513 2.495 0 1 HEAF CNC(=O)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1 73139619 LQOZPIHWBLVEIW-QGZVFWFLSA-N 406.460 2.459 0 1 HEAF Cc1ncc(Cn2nnc(COc3ccccc3)c2I)c(N)n1 73197974 YUOYTIOQAJHRRK-UHFFFAOYSA-N 422.230 2.191 0 1 HEAF CCCN1C(=O)CCN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S 169336838 QJGAULUQYSUUFC-UHFFFAOYSA-N 406.533 2.407 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4ccccc4Cl)nc23)N1 205034685 BNHDLABJCAACKV-GHXNOFRVSA-N 411.809 2.325 0 1 HEAF COC(=O)c1cccc(COc2c(Cl)cc(CN=c3nn[nH][nH]3)cc2OC)c1 473152439 UBILJIZDKZSKGS-UHFFFAOYSA-N 403.826 2.261 0 1 HEAF Cc1c(I)cnn1[C@@H](C)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587181913 HVYCTZFZPFGZMS-YFKPBYRVSA-N 403.615 2.089 0 1 HEAF CCc1c(CC(=O)N[C@@H]2CCOC2=O)[nH]c2c1c(Br)cc1n[nH]cc12 587622542 CKNXFSUAUGNULP-LLVKDONJSA-N 405.252 2.343 0 1 HEAF Nc1noc2c(N3CC[C@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)nccc12 1772654375 XUCAJAOOHXXPKA-NSHDSACASA-N 424.852 2.048 0 1 HEAF CC1(C)C[C@@H](NC[C@@H]2CCCO2)c2cc(C(=O)N[C@@H]3CCCCNC3=O)ccc2O1 5070456 AEYMMMZUTLQUKR-QXAKKESOSA-N 415.534 2.456 0 1 HEAF O=C1[C@H]2C=CC=C3C=CC=C([C@H]32)N1CCNCCN1C(=O)C2=CC=CC3=CC=C[C@@H]1[C@@H]32 28713277 UMKWCXSWAIIWFP-QVGHQYEOSA-N 411.505 2.420 0 1 HEAF COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1 40411148 VORFQISDCVONQN-UHFFFAOYSA-N 416.507 2.196 0 1 HEAF CSc1cccc2c(=O)c(C(=O)Nc3ccc(N(CCO)CCO)cc3)c[nH]c12 73278282 XQWYCFHKCSPZER-UHFFFAOYSA-N 413.499 2.293 0 1 HEAF Cc1c(Cl)cccc1Cn1c(CO)nc(=O)c2sc(N3CCOCC3)nc21 84742453 VCAGBYZINBCVJR-UHFFFAOYSA-N 406.895 2.192 0 1 HEAF C[C@@]12NC(=O)[C@H](C[C@]13C(=O)Nc1ccc(Cl)cc13)n1c2nc2ccccc2c1=O 101553423 KBKCTFFUZHNYNH-JHVJFLLYSA-N 406.829 2.230 0 1 HEAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CC(=O)OC(C)C)CN1C 103222878 QGRAEESETVQEAS-UHFFFAOYSA-N 411.890 2.159 0 1 HEAF COc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2cc([C@@H](C)O)cn2)n1 141747960 FCKKKNAYSFQITG-CYBMUJFWSA-N 405.462 2.215 0 1 HEAF Cc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(C(N)=O)cc3C2)c1OC1CCC1 167789430 WZBBCVTWYBQFCM-QHCPKHFHSA-N 408.454 2.377 0 1 HEAF Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1 206114973 XSUDBTIGZFXVAH-IFPLKCGESA-N 418.917 2.243 0 1 HEAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1 586945830 BXPYNLBLSXYEOI-ZDUSSCGKSA-N 401.444 2.416 0 1 HEAF O=S(=O)(Nc1ccccc1-c1nc2c(O)nc(O)nc2[nH]1)c1ccc(F)cc1 587169817 AYADAVIKTXGFHW-UHFFFAOYSA-N 401.379 2.371 0 1 HEAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cccc(C3=NC(C)(C)CO3)c2)c1OC 587934154 BNZWSZHYWDKXAX-HNNXBMFYSA-N 416.430 2.478 0 1 HEAF CCN1C(=O)C[C@@H](N2CCN(Cc3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)[C@@H]1O 621478341 PEMZBLPUYDRCMM-XCRHUMRWSA-N 401.429 2.031 0 1 HEAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](Cn2cncn2)(C2(Cl)CC2)N1 962963913 IYHNAKZGJUXKSR-ZBEGNZNMSA-N 403.216 2.476 0 1 HEAF COC1CCC2(CC1)Cc1ccc(N3CCC(F)(F)C3)cc1[C@@]21N[C@H](N)N(C)C1=O 1772657412 PPDRNXAGGDENCV-BIJMAHLGSA-N 420.504 2.163 0 1 HEAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4ccc(OC)nc4)C[C@H]3F)[nH]c2c1 2356299338 GPPMURVZAMFHQZ-CRAIPNDOSA-N 414.437 2.492 0 1 HEAF CCCCCC=C[C@H](O)[C@H](O)C=Cc1c(C[C@H](O)C(C)(C)O)ccc(O)c1CO 2356536586 YGAOKHUBSRHQKB-BDTNDASRSA-N 408.535 2.430 0 1 HEAF O[C@@H]1CC[C@@H](Cc2cc(CN3CCCCC3)on2)O[C@@H]1CNCc1cccnc1 2356766262 SLQNGGTZTRSVDP-KSEOMHKRSA-N 400.523 2.296 0 1 HEAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCC[C@@H]4[C@@](O)(COC)C(C(=O)O)=C(C1)[C@@]342 2356865901 WMWCWGUBKCJBNX-SJDJUADNSA-N 417.550 2.211 0 1 HEAF Cc1ccccc1COCCN1CCN(S(=O)(=O)c2ccccc2)CCC1=O 13659664 FRWVZDHHAHEAGE-UHFFFAOYSA-N 402.516 2.435 0 3 HEAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1 61895673 NQQDPFCOOAZYPI-KRWDZBQOSA-N 402.875 2.330 0 3 HEAF CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)c1 5444681 GPFBXSRBBLHNDU-RVKKMQEKSA-N 406.504 2.411 0 1 HEAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(OC)c1 13758477 LRMAAEAHRIFVBQ-UHFFFAOYSA-N 410.426 2.233 0 1 HEAF NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N[C@H]1CCC(F)(F)C1 29038951 BOUVGPHRPFKBOW-QMMMGPOBSA-N 422.251 2.495 0 1 HEAF COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(C)c(C)c3c2=O)CC1 29471570 CUNVGTSAALXZLF-UHFFFAOYSA-N 414.531 2.199 0 1 HEAF Cc1c(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C 58581399 LYZJUWAXRYJYPA-UHFFFAOYSA-N 423.286 2.271 0 1 HEAF COc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)cc1 68246365 JVYQTNRDLDLKCV-UHFFFAOYSA-N 401.470 2.173 0 1 HEAF CCOC(=O)Cc1nc2nc(N3CCN(c4c(C)cccc4C)CC3)ccc2[nH]c1=O 82231295 MPGBDPXINLRRTD-UHFFFAOYSA-N 421.501 2.367 0 1 HEAF CCCN1[C@H](C(=O)OC)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]21 95881004 DKRVZUYENCWTSF-MMKMLUHNSA-N 412.486 2.071 0 1 HEAF CN(C)c1cc(C(=O)O)nc2c(-c3ccc(F)cc3O)nc(N3CCOCC3)nc12 169698819 MQEDUZGKZIUUCM-UHFFFAOYSA-N 413.409 2.137 0 1 HEAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](CCNCCO)(c2ccccc2)N1 962634496 KEDCPHZVYQOQHD-UYAOXDASSA-N 424.419 2.400 0 1 HEAF CC[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894467 JIZLBVDYXKIJLS-YJBOKZPZSA-N 412.870 2.379 0 1 HEAF CC(C)c1cc(-c2nnn(CC(N)=O)c2-c2ccc3c(c2)OCCO3)c(O)cc1O 1911579613 CTKQWHLSMCQCCY-UHFFFAOYSA-N 410.430 2.403 0 1 HEAF CC(=O)OC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@H](C(C)=O)CC[C@]12O 2356593710 VBEHAPRKZIZQOL-NAVIBDNMSA-N 406.519 2.144 0 1 HEAF O=C(Nc1nccs1)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(C2(O)CCCCC2)nn1 2356739564 JUCXYDQCHCXUKP-JYJNAYRXSA-N 416.551 2.235 0 1 HEAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(F)cc2)N(C(=O)c2cnccn2)C1 4547655 VVNNCBSMXBPELC-AZUAARDMSA-N 414.481 2.374 0 1 HEAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCN(C)C)[C@H]1c1cccs1 6875615 GWZUOHRVAPJCHX-RBUKOAKNSA-N 401.532 2.353 0 1 HEAF O=C(c1ccc(F)cc1)C1(O)CCN(CCCn2nc3n(c2=O)CCCCC3)CC1 29569358 NDKOGWAGBWPANR-UHFFFAOYSA-N 416.497 2.010 0 1 HEAF COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 34801936 WDGZYEUAOOPNRV-UHFFFAOYSA-N 404.467 2.361 0 1 HEAF COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)C[C@H](C)OC(C)=O)C=C[C@@]31CCNC2 38215720 SAWXNICMRKEZSR-WSEKGTJNSA-N 401.459 2.401 0 1 HEAF CSc1ccc2c(=O)c(C(=O)Nc3ccc(N(CCO)CCO)cc3)c[nH]c2c1 73277584 FAGICHDRIRRBSD-UHFFFAOYSA-N 413.499 2.293 0 1 HEAF CCC(=O)N1[C@@H]2CN(S(=O)(=O)c3ccccc3C)c3ccccc3[C@@H]2[C@@H]1CO 95894568 JZJDAFMFJLEAEU-LQWHRVPQSA-N 400.500 2.269 0 1 HEAF C[C@H](CO)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175433 LDNIUCWLQDAARQ-CYBMUJFWSA-N 418.461 2.391 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(C)c4-n4nccn4)C[C@H]3C2)n1 116824354 IBNJJEAPMUOSMF-HDICACEKSA-N 403.490 2.191 0 1 HEAF CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ncc3n2)C1 169142169 ZVYNVRJNUSIWHA-ZDUSSCGKSA-N 401.496 2.031 0 1 HEAF O=C(c1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1)N1CCN(CCO)CC1 587089332 AOQVUUKOYSBSKW-OAHLLOKOSA-N 408.783 2.236 0 1 HEAF Cc1nc2ccccc2nc1S(=O)(=O)CC(=O)NC(=O)Nc1ccc(F)cc1 653817111 AWVSELISDJPTGI-UHFFFAOYSA-N 402.407 2.199 0 1 HEAF Oc1nc(N2CC[C@@H](O)C2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772575659 NDTDEHHBHBPTGM-CHWSQXEVSA-N 412.519 2.194 0 1 HEAF O=C(N[C@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1CCNC1)c1cc2cc(F)ccc2[nH]1 1857634352 JSQCPIVPEMGCJM-JBYOLUDKSA-N 406.461 2.429 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cc(O)ccc43)[C@@H]2C[C@@H]1C(=COC)C(=O)OC 2356329962 NMCDDKQVMALEGH-YHILVRBYSA-N 400.475 2.406 0 1 HEAF COC(=O)CCC=C=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@H](O)COc1ccccc1 2356330863 BYNHBQROLKAEDQ-KYKNAFJBSA-N 402.487 2.395 0 1 HEAF N[C@H](CS[C@H](C=CC=CC=CCCCC(=O)O)[C@H](O)CCCC(=O)O)C(=O)O 2356414515 LDJCPGIDJQSRGG-BZUAXINKSA-N 415.508 2.039 0 1 HEAF CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)N(C(C)C)CC[C@@H]3C2)cc1 2356856552 SBAJAENYSFBVIY-DLBZAZTESA-N 407.536 2.303 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)Cc1cccs1 61897543 JAGBAVAJFRFNMW-KRWDZBQOSA-N 412.920 2.440 0 3 HEAF COc1cc(C[C@H]2C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(O)c1O 14437785 LGXHPTUKHKWYCU-ZIAGYGMSSA-N 402.399 2.418 0 1 HEAF biogenic COc1cc([C@@H]2Oc3c(c(O)cc4ccc(=O)oc34)O[C@@H]2CO)cc(OC)c1OC 15268953 AVNSJIACAHJAHG-WBVHZDCISA-N 416.382 2.398 0 1 HEAF biogenic COC(=O)c1ccc(Oc2ccc(N3C(=O)CC[C@]34C(=O)NC(=O)N=C4O)cc2)cc1 28136379 RAGDORVOHODYFH-UHFFFAOYSA-N 423.381 2.337 0 1 HEAF COc1cccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)CC4CC4)[C@@H](CO)O3)nn2)c1 95906592 IODMXJXWPYYVEB-HFSMHLIXSA-N 414.506 2.169 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95907374 WYRJXAPHTBDTBN-YZGWKJHDSA-N 424.563 2.021 0 1 HEAF C[C@@H](Oc1nc(-c2ccc(N3CCOCC3)nc2)cc2ncccc12)[C@H]1CNC(=O)C1 141903457 CQHSODKUZPODHU-NVXWUHKLSA-N 419.485 2.432 0 1 HEAF NC(=O)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1 169324813 QTWBKJZSNYBGQP-UHFFFAOYSA-N 423.860 2.446 0 1 HEAF COC(=O)c1cc2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc2cc1OC 586931604 GOBUJJRFUDOUIS-UHFFFAOYSA-N 419.459 2.187 0 1 HEAF Cc1c(I)cnn1[C@@H](C)c1nc2c(O)nc(S)nc2[nH]1 587182109 LGBPTKRUICJGKU-YFKPBYRVSA-N 402.221 2.066 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587449281 AWDROMMTIAQTRR-CMJOXMDJSA-N 424.405 2.242 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)[C@@H](O)C(=O)c1ccccc12 587834993 UVMGIPZOUPFHFX-OJNOEAMPSA-N 404.235 2.492 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nccn2S(=O)(=O)N(C)C)N1 587840670 MITPPVPOLRNFSN-LKFCYVNXSA-N 417.304 2.063 0 1 HEAF CCCNC(=O)N[C@@H]1CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356316141 GZTFABBLWIGZKJ-MAUKXSAKSA-N 424.492 2.307 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)OC)O[C@H]1CO2 95892283 KAEFHXOWIKKRGO-ZVZYQTTQSA-N 419.478 2.162 0 3 HEAF Cc1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)c5ccco5)C4)nc2-3)cc1 104179513 YQBRBGZTGGHAFI-INIZCTEOSA-N 418.457 2.436 0 3 HEAF O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCCO[N+](=O)[O-] 71261134 FTCDFUOMOQLAII-UHFFFAOYSA-N 401.327 2.296 0 1 HEAF O=C(c1ccccc1)N1CCN(CN2C(=O)N[C@](c3ccccc3)(C3CC3)C2=O)CC1 72126219 SGBZTVNVQCEHQN-XMMPIXPASA-N 418.497 2.259 0 1 HEAF CNc1nc2[nH]c(-c3cccc(CNC(=O)CCN(C)C)n3)cc2c2c1ncn2C 73142081 GZACVTKSAODPSX-UHFFFAOYSA-N 406.494 2.121 0 1 HEAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCCCNC3=O)C2)co1 82069365 MJPLJEQOZVIMIP-SJLPKXTDSA-N 424.501 2.287 0 1 HEAF CCCCOC(=O)COC(=O)[C@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82083738 MOTGJUDUJHOPKW-LBPRGKRZSA-N 418.402 2.075 0 1 HEAF COCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205000 DCROPDKVQPIXLR-SFHVURJKSA-N 422.485 2.011 0 1 HEAF O=C(C1CCOCC1)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(CCC(F)(F)F)C2 95794793 QOZYLLDTMZLOLU-ZWKOTPCHSA-N 412.452 2.407 0 1 HEAF C[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3cccc(Cl)c3)c(=O)c2)n1 144900389 NKAVHJHUSNOMII-SCLBCKFNSA-N 400.866 2.333 0 1 HEAF O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 474609355 QALHKQTVOWHLQA-YFKPBYRVSA-N 403.247 2.088 0 1 HEAF CC(C)(C)OC(=O)NCc1nc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cs1 587014315 POHWWEZZCAXMTG-UHFFFAOYSA-N 409.493 2.359 0 1 HEAF NS(=O)(=O)c1cccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12 587150667 SZZQSOYANFFWOT-LLVKDONJSA-N 406.414 2.005 0 1 HEAF COc1ccccc1[C@]1(C(C)(C)C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211563 CKNNGIDGHIGWJV-HKARXFIJSA-N 408.502 2.466 0 1 HEAF CC1(C)C[C@@]2(S(=O)(=O)c3ccccc3)ON1C[C@H]2S(=O)(=O)c1ccccc1 5741671 WNKIKVQPEYSMBN-MJGOQNOKSA-N 407.513 2.429 0 1 HEAF CCCCCNc1nc(NCCO)nc2c(NCCCCC)nc(NCCO)nc12 28710659 ORVRQKILDVDVHJ-UHFFFAOYSA-N 420.562 2.432 0 1 HEAF COc1cc(-c2cnc(N)c(N3CC[C@H](C(=O)O)[C@H](C)C3)n2)cc(OC)c1OC 64448687 PKQMCKYXYCALMZ-YPMHNXCESA-N 402.451 2.299 0 1 HEAF CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 101693035 PLGNVFSTPJUFKJ-UFWVMRQESA-N 419.562 2.128 0 1 HEAF C[C@@H]1CCC[C@@H](NC(=O)CNC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)[C@@H]1C 102596207 JXDLLZKJJIQKJX-DFBDCSAJSA-N 416.591 2.083 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@]21N=C(N)N(C[C@H]2CCCO2)C1=O 143451080 UPHWMYMEWKSHEJ-LZKLMHIUSA-N 408.502 2.221 0 1 HEAF CO[C@@H]1CCS(=O)(=O)N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1 148287409 BUDBXKZTTOBKNX-HZPDHXFCSA-N 424.469 2.484 0 1 HEAF NC(=O)CN1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1 165769473 MFKLATGFMDFUNX-NSHDSACASA-N 403.849 2.174 0 1 HEAF O=S(=O)(c1cn([C@H]2CCNC2)c2ncccc12)[C@@H]1C(Cl)=N[C@@H]2SC=CN21 169720145 HXUMXEGSBWZJND-JQAFLVLXSA-N 409.924 2.125 0 1 HEAF O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)N1CCOCC1 473136970 VUIKCXSZBFEBQM-UHFFFAOYSA-N 401.532 2.480 0 1 HEAF NC(=O)c1cccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c12 586941947 FRKXFXRXLTZIND-UHFFFAOYSA-N 413.286 2.490 0 1 HEAF COC1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)C1 653681054 WHDOQWUPCQDZFA-UHFFFAOYSA-N 404.421 2.156 0 1 HEAF O=C(Cn1c(=O)c(-c2ccccc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F 1857563449 OYSPPBVYFPHNLG-UHFFFAOYSA-N 411.361 2.029 0 1 HEAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@H](CO)C5CC5)c4)cnn3c2)cn1 1857611060 RLQJYAQKKCLKPP-QGZVFWFLSA-N 408.487 2.359 0 1 HEAF Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21 4103935 GIZQDKBOKATGKT-UHFFFAOYSA-N 406.486 2.441 0 3 HEAF COCCNC(=O)[C@@]12C[C@H]3C[C@H](CCOC)[C@@H]1N(CCc1c2[nH]c2ccccc12)C3 13522312 OLGJSZRDLAADNK-JIQZGXBJSA-N 411.546 2.471 0 1 HEAF in-vivo C[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C[C@@H](O)[C@@H]1O 14768336 NORMTIXLPBZOKX-IADOCGMGSA-N 400.383 2.149 0 1 HEAF COc1ccccc1N1CCN(C[C@@H]2Nc3cc(Cl)ccc3S(=O)(=O)N2)CC1 28124019 KSKWGHLKAXXNKP-LJQANCHMSA-N 422.938 2.201 0 1 HEAF C[C@]12CC[C@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 40847844 FOQIKYGEURAXIR-OLWLXTOHSA-N 418.530 2.184 0 1 HEAF CNC(=O)c1cccc(O[C@H](C)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)c1 45256885 LUSNYUGJESXMCA-IAGOWNOFSA-N 409.486 2.187 0 1 HEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCOCCN(C)C)co2)cc1 82073382 ZAWNTVSBIGEUHK-IBGZPJMESA-N 415.490 2.376 0 1 HEAF O=C(N[C@H]1CCC[C@@H](C(=O)NN2CCOCC2)C1)NC12CC3CC(CC(C3)C1)C2 84758561 JHWIVUUPPUBZQX-COZJESOBSA-N 404.555 2.177 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC 95879348 RBVWXBZHIIJXML-MJUUVYJYSA-N 413.493 2.164 0 1 HEAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)OC2[C@@H]3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C1 101371186 VHQZXUBTPDOCIZ-KLOUNGLBSA-N 407.511 2.402 0 1 HEAF C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4nccs4)nn23)C[C@@H](N)[C@@H]1O 143689108 KBIGBJJRXNTKSO-WPKBUWHJSA-N 422.518 2.136 0 1 HEAF Cn1nccc1-c1cc2c(NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C(N)=O)cnn2c1 146045376 NSFJTWRJSMPSRY-XSYQIDFDSA-N 406.490 2.185 0 1 HEAF COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147699354 GIAJRMOZOJKYBH-HDICACEKSA-N 403.523 2.249 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1 195279563 AJURAEJVSNFUBV-LTDCPUDJSA-N 401.894 2.201 0 1 HEAF Cc1c(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)oc2c1[C@H](O)CCC2 586904415 VWVGLAPLOSVFTQ-GOSISDBHSA-N 424.501 2.251 0 1 HEAF NS(=O)(=O)Cc1ccc(-c2nc3ncc(I)cc3[nH]2)cc1 586931046 ZWJZUUMWKITVFB-UHFFFAOYSA-N 414.228 2.018 0 1 HEAF N=c1[nH]cc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc-2[nH]1 586954517 JIZLCDAKQPIVLU-UHFFFAOYSA-N 408.487 2.439 0 1 HEAF CC(=O)Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CN1C(=O)c2ccccc2C1=O 587650846 FIVYZIVGESWGHW-UHFFFAOYSA-N 410.451 2.499 0 1 HEAF CC1=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)CCC(=O)[C@@H](O)CC1 2356334723 MDNVJNHIHGAMFS-JBBNMLMQSA-N 417.546 2.338 0 1 HEAF C[C@H]([C@@H](O)CC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356536380 TYSUYXNPZGYIGQ-RTOZUOMSSA-N 424.578 2.420 0 1 HEAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@H]2C[C@H]1C(=COC)C(=O)OC 2356737293 IXWWTVSMMIIIFZ-KTKAKWJUSA-N 400.475 2.406 0 1 HEAF COc1ccc(S(=O)(=O)N2CCC(NC(=O)N[C@H](C)c3ccncc3)CC2)cc1 6746801 WOXIBLSWNZPMLW-OAHLLOKOSA-N 418.519 2.304 0 1 HEAF COC(=O)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1 22941538 UXFGATIIHSOJJZ-QFIPXVFZSA-N 407.514 2.244 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C)C[C@@H]1C 95679906 YEVUBWVNNWLLOW-AUSJPIAWSA-N 403.523 2.471 0 1 HEAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)CC)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95708981 YITMNDQIPQOVGR-KJZUXHJASA-N 424.563 2.357 0 1 HEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCC1 95884732 PGDPOTVTQYFQEK-BQJUDKOJSA-N 424.488 2.133 0 1 HEAF CCc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1 96286183 WSHPJZLDFKGFRJ-OHLDOZIISA-N 422.905 2.017 0 1 HEAF Cc1onc([C@@H]2CC[C@H](F)CN2)c1COc1ccc(C(=O)NC(C)(C)CO)cn1 169685434 MIAIMIAKGNNYDJ-HOCLYGCPSA-N 406.458 2.220 0 1 HEAF COc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 169711670 BHPWUIZMHBAQGL-CQSZACIVSA-N 407.478 2.175 0 1 HEAF Cn1cc(NC(=O)c2ccc3ccc(=N[C@@H]4CCCC[C@@H]4N)[nH]n23)c(C(F)F)n1 473166780 GDRSWWRIQYSYTL-QWHCGFSZSA-N 403.437 2.361 0 1 HEAF NS(=O)(=O)c1cccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12 587120065 PNTPSHMKUNCSEH-UHFFFAOYSA-N 412.353 2.129 0 1 HEAF CS(=O)(=O)c1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12 653784934 YPBFJYIQXMDNOG-UHFFFAOYSA-N 407.455 2.094 0 1 HEAF O=C(NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@H](O)C1)C1CCCC1 2356298407 BDLDDXANXJQYAM-HUUCEWRRSA-N 402.413 2.288 0 1 HEAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CC=C[C@]([C@@H](C)OC(C)=O)(C1)[C@@H]23 2356404185 GFOLRCPJHAOOHC-CJENHJMQSA-N 410.470 2.468 0 1 HEAF CS(=O)(=O)N(C(=O)NC(=O)OC[C@@H]1COc2ccccc2O1)C1CCCCC1 3170986 QWDPCZRHZRDCCJ-AWEZNQCLSA-N 412.464 2.267 0 3 HEAF Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 4898801 SGZZQVYHLYLKEX-UHFFFAOYSA-N 408.443 2.041 0 3 HEAF COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1 5005317 UWVYMVLPZOIJJX-UHFFFAOYSA-N 406.508 2.085 0 3 HEAF C[C@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1 5005521 KLURMKGZDDMAEC-KBPBESRZSA-N 408.549 2.351 0 3 HEAF COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)n(C)c(=O)c1)C2=O 13744335 CDLMNXRBIKEYJH-UHFFFAOYSA-N 406.460 2.007 0 1 HEAF O=C(Cc1ccc(Cl)cc1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12 27549270 FARFQMKPVGSPNX-UHFFFAOYSA-N 422.666 2.491 0 1 HEAF COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N[C@H](C)C(=O)N32)cc(OC)c1O 28252533 VPYNYFFWFWBYCQ-BFKBOQTRSA-N 421.453 2.252 0 1 HEAF CCc1ccc(Oc2ccc(C(=O)NCCOCC(=O)NCC(=O)OC)cc2)cc1 40860079 VVODZGMMKWHTPA-UHFFFAOYSA-N 414.458 2.077 0 1 HEAF N[C@@H](CC(=O)N1CCCN(C(=O)c2cccnc2)CC1)Cc1cc(F)c(F)cc1F 40934321 NPUGLOQDXFIXLU-MRXNPFEDSA-N 420.435 2.134 0 1 HEAF O=C(CN1CCCN(c2ccccc2)S1(=O)=O)NC1C2CC3CC(C2)CC1C3 84670891 ZAUYHZNEANFCTP-UHFFFAOYSA-N 403.548 2.384 0 1 HEAF CCC(=O)NS(=O)(=O)c1ccc(OC)cc1-c1ccc(Cn2cncn2)cc1 103244561 LFLPEBWAOSLKLV-UHFFFAOYSA-N 400.460 2.217 0 1 HEAF CCNC(=O)Nc1ccc2ncc(-c3ccc(OP(=O)(O)O)c(OC)c3)nc2n1 168494189 NYHXXAIWIWSJLZ-UHFFFAOYSA-N 419.334 2.313 0 1 HEAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c1 261149956 OQHCXNWWBQRUSP-XLIONFOSSA-N 403.490 2.333 0 1 HEAF COc1ncccc1[C@H]1C(C(N)=O)=C(C)N=C2N=C(SCc3ccccc3)NN21 473135040 DZHHKJWNHWVSPM-INIZCTEOSA-N 408.487 2.370 0 1 HEAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587236126 SROXTXWGCCLPNG-LSDHHAIUSA-N 400.460 2.222 0 1 HEAF COc1ccc2c(c1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(O)(O)C2=O 587822421 NZWVSJGJCMLGSS-LZVRBXCZSA-N 422.250 2.252 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC1CC1 653765568 ZPNYXYHQECXGFC-WYUQMZMFSA-N 406.490 2.238 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cncc(-c4cccs4)c3)N2C(=O)[C@@H]2CCCN12 963221422 NSPWDUIVZAUPNB-BXWFABGCSA-N 405.483 2.381 0 1 HEAF COc1ccc(/C=C/C(=O)NCCNC(=O)/C=C/c2ccc(OC)c(O)c2)cc1O 1857605739 MBJXMTMBKSEIMK-NXZHAISVSA-N 412.442 2.074 0 1 HEAF COC(=O)[C@H](NC(=O)c1ccc2c(c1)C[C@H](O)[C@](C)(CCC=C(C)C)O2)[C@@H](C)O 2356341824 XUZVOJITPJGHEG-DZVNEVJTSA-N 405.491 2.140 0 1 HEAF C[C@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)NC3CCCCC3)CCN21 2356434007 BEMMPQOTFOZXAE-JTHBVZDNSA-N 400.567 2.282 0 1 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1 5005315 GADXWBJJAUFVDI-UHFFFAOYSA-N 408.568 2.444 0 3 HEAF COc1nc2c(N3CCCC3)nc(N3CCNCC3)nc2nc1NCc1ccccc1 6041266 IJMFPLCNJHBGRO-UHFFFAOYSA-N 420.521 2.050 0 1 HEAF CCC(C)(C)NS(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1 6938969 HXQFUKBMZUTPJF-UHFFFAOYSA-N 401.488 2.387 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@@]12O 14681073 ABFOJGYAILKEJB-XWPMNIEDSA-N 418.486 2.172 0 1 HEAF endogenous,in-man COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 18258005 WEUXUTVYGHNHLL-UJWIECITSA-N 423.487 2.278 0 1 HEAF NCCC[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 27743512 KUXYCYLURMIFID-IRLDBZIGSA-N 419.529 2.357 0 1 HEAF O=C(N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccco1 28016408 YJSIAPOCAPLBIW-SJORKVTESA-N 412.442 2.046 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1cccs1 58533170 MHIFJQGGWYMHDA-NBDQKRFISA-N 408.520 2.465 0 1 HEAF Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1 113634333 XSEGUYXQKSLRAT-UHFFFAOYSA-N 424.461 2.311 0 1 HEAF COc1ccc(C(=O)Cc2ccncc2Br)n2nc(C3(CO)CC3)nc12 139763712 FHOGNKLDDSTAPF-UHFFFAOYSA-N 417.263 2.345 0 1 HEAF O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 149681241 OYIQKTRWSDEITE-CALCHBBNSA-N 402.564 2.476 0 1 HEAF COc1ccc2c(n1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2 150170120 OSJCMUZODXPDSL-UHFFFAOYSA-N 402.252 2.136 0 1 HEAF COc1ccc(N2C(=O)[C@H]3CN(C)[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 195450880 SNEGIQLJKVTKGA-LFRPXUGBSA-N 411.845 2.247 0 1 HEAF CN(c1cccc(C(=O)NC[C@@H](O)CN2CCc3ccccc3C2)c1)C1CCOCC1 217060325 PGHWVOHEQAWBLE-XMMPIXPASA-N 423.557 2.451 0 1 HEAF CC(C)Oc1cc2c(-c3cc(N4CCN(CCO)CC4)ncn3)n[nH]c2cc1F 225551421 MYKGKVAJGAECEM-UHFFFAOYSA-N 400.458 2.061 0 1 HEAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12 586890279 NUUZXPQBOOCIJL-ZIAGYGMSSA-N 409.320 2.313 0 1 HEAF COc1cc2c3c(c1)O[C@]1(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587436713 UNBQBHYPJXEEHZ-DFFLPILJSA-N 417.458 2.072 0 1 HEAF Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CC3)n2)cc1OC(F)F 653679744 AWYCLIYOAYDLSH-UHFFFAOYSA-N 418.448 2.120 0 1 HEAF CCOC(=O)Nc1cc(-c2ccc(C)cc2NS(C)(=O)=O)nn2c(C)nnc12 653886020 YTAOJQPFFKZZRM-UHFFFAOYSA-N 404.452 2.348 0 1 HEAF CCCCN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F 1857647417 SYWNTEFKVXWQNO-IBGZPJMESA-N 422.411 2.386 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@H]2CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356457810 CNQMZHLRJUGPQV-YAKVFXAGSA-N 420.458 2.257 0 1 HEAF CCCC[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1[C@H](O)CN42 2356485503 JCWCJMDFKZQWQK-GDNYZBHGSA-N 403.475 2.060 0 1 HEAF Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1 5035719 QNHOZZHLZQCIPU-UHFFFAOYSA-N 403.460 2.055 0 1 HEAF Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)NCc3cccc(Cl)c3)sc2n1 6807214 IERGMIVTPHCAGG-CQSZACIVSA-N 403.895 2.398 0 1 HEAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)OCC(C)(C)N(C)C)cs2)c1 82089330 JKCMWRZPNBSRAY-UHFFFAOYSA-N 421.519 2.441 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)[C@@H]2CCCCN2)sc1CO 84669622 LUINUCFYOJDBPV-GOEBONIOSA-N 424.473 2.160 0 1 HEAF N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1 100771255 SCVRXRIXRGTJCH-GHJWDPDVSA-N 401.404 2.448 0 1 HEAF COCCOc1ccc(-c2nc(C)nc(N)n2)c(Nc2cnc(OC)c(F)c2)n1 113150371 CLVJXWRMWQKBFM-UHFFFAOYSA-N 401.402 2.136 0 1 HEAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C)nc(C)c4[nH]3)cc2)CC1 586957009 OSJDDQWRCPTFSH-UHFFFAOYSA-N 413.503 2.095 0 1 HEAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)nccc2[nH]1 587180362 PCRKRCCFDPLZFX-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O2 587410548 XTJBZOFCRXNDAQ-SOGVPGBCSA-N 405.447 2.308 0 1 HEAF COc1ccc2c(c1)c(CN1CCNCC1)cn2S(=O)(=O)c1ccc(F)cc1 1772575257 RGPBGISKJIJQNM-UHFFFAOYSA-N 403.479 2.431 0 1 HEAF Cc1cc(-c2nc3cnc(N4CCOCC4)cc3n2Cc2ccncc2)cn(C)c1=O 1772642733 QDDZTWFUFJSOGQ-UHFFFAOYSA-N 416.485 2.385 0 1 HEAF C[C@@H]1CCCCCCCCC[C@H](O)C(=O)C[C@@H](SC[C@@H](O)C(=O)O)C(=O)O1 1857774870 KQOUUXPIBXWEMV-YALNPMBYSA-N 404.525 2.310 0 1 HEAF CSc1cccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3C2)c1 2356308926 JRQBXYAGPDSBOH-OIISXLGYSA-N 404.536 2.434 0 1 HEAF Cc1nn([C@H](C)C(=O)NCc2ccccn2)c(=O)c2nn(-c3ccccc3)c(C)c12 6901553 HVDDHYHXXNVWGO-MRXNPFEDSA-N 402.458 2.471 0 1 HEAF CC[C@H]1CN2CC[C@@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 33833532 IXWWTVSMMIIIFZ-WYUFFTSRSA-N 400.475 2.406 0 1 HEAF C[C@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(C3=O)S(=O)(=O)CCN1 34235505 BOWXVFKIAWTBOA-JOCHJYFZSA-N 423.446 2.075 0 1 HEAF biogenic Cc1cc(C(=O)N2CCN(C)C(=O)C2)ccc1NS(=O)(=O)c1cccc(Cl)c1 40935397 WKPXPQBBMAABPQ-UHFFFAOYSA-N 421.906 2.363 0 1 HEAF COC(=O)c1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)C[C@H](C(C)C)N3)cc1 82206536 DDYAEGBQSPBKSM-MRXNPFEDSA-N 400.479 2.440 0 1 HEAF CNC(=O)c1cnc(Nc2ccc(C)nn2)cc1Nc1ccccc1S(C)(=O)=O 213530705 JKRWCQHQAJZOHK-UHFFFAOYSA-N 412.475 2.430 0 1 HEAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(C)C 586932450 FRGYILPNFSFBMZ-MRXNPFEDSA-N 416.569 2.230 0 1 HEAF CC[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894465 JIZLBVDYXKIJLS-MAUKXSAKSA-N 412.870 2.379 0 1 HEAF CN1CC[C@@H](c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1 1772618901 MGYQJWDGTMGQPB-FGZHOGPDSA-N 423.557 2.020 0 1 HEAF Nc1ccc(Cl)cc1CN1CCN(C(=O)CNC(=O)[C@@H]2CC23CCCC3)CC1 1857643975 DSFVPEMETFYRKZ-KRWDZBQOSA-N 404.942 2.263 0 1 HEAF O=S(=O)(NCCCN=c1nc(-n2ccc3cccnc32)cc[nH]1)c1ccccc1 1911574537 BGJRYHCWHXXARU-UHFFFAOYSA-N 408.487 2.018 0 1 HEAF COc1ccccc1NC(=O)NC[C@@H]1O[C@@H](Cc2cc(CN(C)C)on2)CC[C@H]1O 2356287150 CZEWPHYGYVFATA-ZTNFWEORSA-N 418.494 2.018 0 1 HEAF CCOC(=O)[C@@H](Cc1c(O)cc(C)c2c(O)c3c(cc12)[C@H](O)CCC3=O)C(=O)OC 2356323189 JWHVHOHFMSBJIG-LSDHHAIUSA-N 416.426 2.464 0 1 HEAF CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCCN1[C@H]2[C@@H]3[C@@H](C)C(=C1OC(=O)C(OC)=C1C)O4 2356347061 ARNXIFIKBFAWQG-OODOGQPTSA-N 405.491 2.451 0 1 HEAF COc1cccc(C=C[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1COC(C)=O 2356590183 GCDQETDWVLVHRS-UGFMTUKNSA-N 406.431 2.422 0 1 HEAF Cc1ccc(F)c(C(=O)N2CCC[C@](C)(C(=O)NS(=O)(=O)C3CC3)C2)c1F 61925569 YRAZWJZSMPTNDS-SFHVURJKSA-N 400.447 2.124 0 3 HEAF CC(C)Cn1cc(C(=O)N2CCC(C(N)=O)CC2)c2c3ccccc3n(C)c2c1=O 4030388 OTQOGSAOSSORJU-UHFFFAOYSA-N 408.502 2.487 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cccc(F)c4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 58538613 RSRBEFAXRWZFBV-MUGJNUQGSA-N 406.461 2.430 0 1 HEAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCNCC1)c1coc(-c2cccs2)n1 82080909 AQYRFQUXNWKUPW-MRXNPFEDSA-N 410.499 2.176 0 1 HEAF COCCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208927 RLYXZGYPGUDSSE-IBGZPJMESA-N 422.485 2.292 0 1 HEAF c1cc(N2CCNCC2)nc(-n2ncc3cnc(-c4cncc(C5COC5)c4)cc32)c1 216475076 MWNNSAODMZRACW-UHFFFAOYSA-N 413.485 2.401 0 1 HEAF O=S1(=O)C=C(c2ccc(S(=O)(=O)c3ccccc3)cc2)S(=O)(=O)CCC1 230591534 LZSGXBXULZMGCO-UHFFFAOYSA-N 412.510 2.051 0 1 HEAF CO[C@@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261185481 XHSRFVQGNJCGAD-FHWLQOOXSA-N 416.566 2.239 0 1 HEAF C[C@@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C1=O 473088460 OCAAEHXEJXAOSS-DEOSSOPVSA-N 405.498 2.048 0 1 HEAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4c(O)nc(N)nc4[nH]3)c2)cc1 586930837 IAXFPQLLHHGBTK-UHFFFAOYSA-N 410.459 2.441 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC=Cn3c2ncc(C(=O)O)c3=O)N1 587793627 RQIQSYSVKSUVNK-YYSFKGJASA-N 420.238 2.495 0 1 HEAF CCOC(=O)CN(C)c1ncc([C@@H]2NCCc3cnc4c(OC)cccc4c32)cn1 963065086 JIXHYGHYQGPAHJ-FQEVSTJZSA-N 407.474 2.268 0 1 HEAF Cc1cc(C)nc(Oc2ccc3nc(C(=O)N[C@@H]4CCS(=O)(=O)C4)ccc3c2)n1 1772603099 YSOGQAJPPWIWEW-OAHLLOKOSA-N 412.471 2.351 0 1 HEAF Cc1nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nnc[nH]4)C[C@@H]3C2)nc(C)c1C 116824203 NVFFGUFTKYIIAU-IAGOWNOFSA-N 403.490 2.395 0 1 HEAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccccc2)C[C@H]1Cc1nc2cnccc2[nH]1 2356305949 VOHYUYLPTPWBHC-HUUCEWRRSA-N 414.487 2.302 0 1 HEAF COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H](CC(=O)O)[C@@H]([C@@H]1N2)[C@H]5C[C@H]43 1711034 RJTMEFDVTNQHTN-YDJLXJQOSA-N 412.486 2.260 0 3 HEAF biogenic CC(C)Oc1ccccc1N1CCN(CCN(C)C(=O)CN2CCCCC2=O)CC1 26024571 SGJZRVNMCHXQCC-UHFFFAOYSA-N 416.566 2.067 0 1 HEAF O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccccc1 26467678 WIQNHDTZROVWEI-UXHICEINSA-N 415.534 2.337 0 1 HEAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CC2)cc1 27196405 OFHIDCXTPRDHRY-CYBMUJFWSA-N 422.489 2.318 0 1 HEAF O=C(Cc1cccc(Cl)c1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12 27554426 BRENODDWOKUMON-UHFFFAOYSA-N 422.666 2.491 0 1 HEAF CC1=NC(C)=C(C(=O)OCCN(C)C)[C@H](c2cccnc2)/C1=C(\O)OCCN(C)C 100030542 NNXUFHYDZNLFJG-QOJBNDRUSA-N 416.522 2.366 0 1 HEAF Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4cn[nH]c(=O)c34)cccc12 147026882 VUZWLFYTUQDDNR-LSDHHAIUSA-N 405.462 2.380 0 1 HEAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccc1 1857535250 YOPJFYFRCXSDMU-MJGOQNOKSA-N 402.495 2.165 0 1 HEAF C[C@@H]1C(=CC(=O)N(C)CCO)CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C(=O)[C@@H](O)[C@@]12C 2356727857 UBQXIXHBBSYXBR-JSKTUPDSSA-N 421.578 2.163 0 1 HEAF Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccco4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 61921237 AOYBYQQSVKNXTN-FZONSQQESA-N 407.470 2.025 0 3 HEAF COCCNC(=O)CCCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 6784999 JCRZYYFGBNFIJO-UHFFFAOYSA-N 419.485 2.178 0 1 HEAF COCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C(=O)Cc1c[nH]cn1 13803025 FKFFBJQMEHSZDR-IBGZPJMESA-N 406.486 2.495 0 1 HEAF CC(=O)Nc1ccc(OC[C@H](O)CN[C@@H](C)[C@@H](O)c2ccc(O)cc2)c(C(C)=O)c1 28461675 ZVNRWFZHNUAFPR-NCNFXNTHSA-N 416.474 2.005 0 1 HEAF C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 73221777 QBRXLCMDYVGYLD-JTQLQIEISA-N 401.398 2.073 0 1 HEAF CC[C@H](C(=O)O)N1Cc2sc(N3CCN(c4ccccc4)CC3)cc2S1(=O)=O 95603956 STHJDHRCLMKMGY-OAHLLOKOSA-N 421.544 2.442 0 1 HEAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccccc1 95794496 YTXYBOFZEHEFQH-AHRSYUTCSA-N 413.449 2.338 0 1 HEAF O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCCCC1 95905012 LJOXEDBTIYJQLG-GBESFXJTSA-N 420.554 2.035 0 1 HEAF C#CCN(Cc1cccc(C#N)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 142521057 JTSKYRXGFIMVPQ-QFIPXVFZSA-N 407.424 2.451 0 1 HEAF OC[C@H](O)CN1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1 165699167 JROMAUSTEVLKCI-QWHCGFSZSA-N 420.876 2.042 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 238773411 FDRHJKGAKURBFU-ZBZHJFPASA-N 420.458 2.148 0 1 HEAF COc1ccc(/C=C/C(=O)O[C@@H]2[C@H]3OC(=O)C[C@H]3O[C@@H]2[C@H](O)c2ccccc2)cc1 299821078 FMZXNQOHTXSZCG-JNUHPMMGSA-N 410.422 2.437 0 1 HEAF CCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 653825400 NGVKQXNJLILPFW-SFHVURJKSA-N 404.488 2.392 0 1 HEAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCc1ccco1 2356285985 FQUTZPXVJCSDQE-RDGPPVDQSA-N 406.596 2.065 0 1 HEAF C[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C[C@H](O)[C@H]1O 2356413451 BZHMTPJDQAFTNF-CKVZARMBSA-N 400.383 2.149 0 1 HEAF Cc1noc(C)c1CNCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@H](O)C1 2356449372 KALWLONBQHGPJV-HZPDHXFCSA-N 415.412 2.376 0 1 HEAF O=S(=O)(N[C@@H]1[C@H](c2ccccc2)C[C@@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1 2356689371 GRDRPEKTEZSZPH-YLFCFFPRSA-N 401.406 2.262 0 1 HEAF CC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2C[C@H](O)C3=C(COC3=O)[C@]21C)C(C)C 2356720008 NYMWPFSBPAKBJW-QPOXQSEXSA-N 407.507 2.119 0 1 HEAF COc1cccc2nc(C[C@H]3CN(C(=O)C4CCOCC4)CC[C@@H]3CC(=O)O)[nH]c12 2356758867 MRPQTAYNPQSQAP-CVEARBPZSA-N 415.490 2.480 0 1 HEAF Cc1cc(O)c2c3c1OC(C)(C)[C@H](O)CO[C@]31Oc3cccc(O)c3[C@@]2(O)[C@@H]1C 2356835485 KSGNIQUGUIWFEO-QSSZVLPOSA-N 400.427 2.386 0 1 HEAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891935 WWXWQLOKDCUCLW-QILLFSRXSA-N 419.478 2.160 0 3 HEAF c1cc(CN2CCC(C3=NCCN3)CC2)ccc1CN1CCC(C2=NCCN2)CC1 6535598 UKKUBRYXXPBNCW-UHFFFAOYSA-N 408.594 2.114 0 1 HEAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)O[C@@H](C)C4 28466477 DOPFXAMOXLZXQO-RULNZOCKSA-N 404.422 2.403 0 1 HEAF COn1cc([C@H]2CC(=O)NC(=N)N2)c2cc(Br)c(Br)cc21 45291423 XBAGTDCHMZTIPG-SNVBAGLBSA-N 416.073 2.310 0 1 HEAF Cc1ncsc1CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](C)CN2 82224478 SETMZXBDXNHVRC-GFCCVEGCSA-N 413.503 2.322 0 1 HEAF CCCN(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95726076 SIYLSUCSDALFCR-XEZPLFJOSA-N 414.344 2.406 0 1 HEAF CCCC[C@@H](O)C1=C(COC)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1CO 95797351 USWIEDJZFOLVIJ-RCLSDMTESA-N 401.503 2.294 0 1 HEAF O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(NCc3ccco3)ccc1-2 143063134 KEYIADWBIYGSQO-GOSISDBHSA-N 409.442 2.466 0 1 HEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@@H]1C(=O)Nc1ccccc1)C(C)C 144838000 WHPNYQNVPSVJRI-ORYQWCPZSA-N 422.529 2.457 0 1 HEAF CC(C)(CNC(=O)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1)N1CCOCC1 166117933 IOFJTZMCFFSZFZ-UHFFFAOYSA-N 423.517 2.470 0 1 HEAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4ccccc4F)nc23)N1 205051993 NDGAMGSKVPDYOI-CHHVJCJISA-N 407.409 2.235 0 1 HEAF CCCc1c(O)ccc2c1O[C@](C[C@@H](N)C(=O)O)(c1cccc(O)c1N)CC2=O 587469730 JXKDNVSQEZVLFL-SZNDQCEHSA-N 400.431 2.295 0 1 HEAF CC(C)CN1C(=O)NC(=O)[C@@H]2[C@H](C(=O)N[C@H](C)c3ccccn3)C[C@H](C(C)C)N[C@@H]21 618014998 LFWYEDOWSMIJSE-POGZOPGASA-N 415.538 2.043 0 1 HEAF CC(C)CS(=O)(=O)n1cc(C(=O)OC2C[C@H]3COC[C@@H](C2)N3)c2ccccc21 1772644828 AGILFZOADZMUGL-XYPWUTKMSA-N 406.504 2.151 0 1 HEAF CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)[C@@H]2CCCN2C(C)=O)CC1 12590255 ADTUQDABBLBBOB-FQEVSTJZSA-N 416.518 2.421 0 3 HEAF Cc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c(N)c1[C@@H](C)O 1491936 DIQKPILUKQTMTP-OAHLLOKOSA-N 405.930 2.053 0 1 HEAF CC[C@H](C)NC(=O)c1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1 4792712 FOITZJKDYKXSHH-ZDUSSCGKSA-N 411.458 2.284 0 1 HEAF CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)CCc1ccccc1 13833714 YQQXZFGMNDTHMS-ROUUACIJSA-N 404.507 2.177 0 1 HEAF COCCN1Cc2cccc(C(=O)Nc3ccc(CN4CCOCC4)cc3)c2C1=O 20216266 BGIRDEBARMRTGS-UHFFFAOYSA-N 409.486 2.373 0 1 HEAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(C)CC2)cc1 43527103 UIAFSNMWUCOONI-HSALFYBXSA-N 421.607 2.416 0 1 HEAF biogenic O=C(CO)NCCN1C(=O)COc2ccc(NCc3ccc(Cl)c(Cl)c3)cc21 45286342 YFHCFMDYCXILIY-UHFFFAOYSA-N 424.284 2.439 0 1 HEAF O=C(Cn1nc2ccccc2n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 49067107 YFPNDOUEDIRYBY-QFIPXVFZSA-N 416.485 2.331 0 1 HEAF COc1cccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)CC4CC4)[C@H](CO)O3)nn2)c1 95906593 IODMXJXWPYYVEB-CUWPLCDZSA-N 414.506 2.169 0 1 HEAF CN1[C@H]2CCN(C3CCCCC3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccs1 2356828059 IRVRTIXHEKKTLL-SLYNCCJLSA-N 418.607 2.350 0 1 HEAF CCCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1 20107507 BYOBRWXYHULLIZ-UHFFFAOYSA-N 412.625 2.063 0 3 HEAF CCCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCC)CN(O)C=O 13583419 PGPCNXNVLLYCGR-MOPGFXCFSA-N 414.591 2.341 0 1 HEAF COc1cc(C)c(C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1 13735511 BDESELADPKLTQU-GCJKJVERSA-N 411.546 2.436 0 1 HEAF COc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)NCc1ccccn1 27558801 ICJLWVVLMXCGOX-FQEVSTJZSA-N 401.488 2.077 0 1 HEAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc4c(c3)OCCO4)c3c(N)ncnc32)C1 95572724 AIBJTQJVGMEJLV-CQSZACIVSA-N 406.446 2.196 0 1 HEAF CCCN(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95726079 SIYLSUCSDALFCR-IOASZLSFSA-N 414.344 2.406 0 1 HEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCC1 95884733 PGDPOTVTQYFQEK-IVAOSVALSA-N 424.488 2.133 0 1 HEAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccccc1 95886423 YYMKUGJQOKZIHH-CLAROIROSA-N 424.497 2.465 0 1 HEAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891934 WWXWQLOKDCUCLW-YXJHDRRASA-N 419.478 2.160 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)Nc2ccccc2)O[C@H]1CO 95904649 SIFFKIXAGPELPO-BBWFWOEESA-N 400.435 2.126 0 1 HEAF COc1cc2nc(N3CCN(C(=O)C4=C[C@@H]5C=C[C@@H]4CC5)CC3)nc(N)c2cc1OC 100403961 MXXRJJCMLRPJOF-HUUCEWRRSA-N 421.501 2.400 0 1 HEAF O=C1[C@@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 167830281 GZFWSKASWOQXNN-VNTMZGSJSA-N 411.550 2.190 0 1 HEAF CS(=O)(=O)c1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1 299868629 RYHVNQRCDTWLKR-UHFFFAOYSA-N 401.492 2.116 0 1 HEAF CCN1C(=O)c2cc(OC)cc(OC)c2[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587392643 UQVWMPSPTUSULA-JOCHJYFZSA-N 410.426 2.457 0 1 HEAF COc1cccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)nc2)c1 1772636103 OMDAJKSYBCDMRW-UHFFFAOYSA-N 423.454 2.124 0 1 HEAF O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(Cl)cc3Cl)nn2)cc1O 1857637889 KIHLPPPBTOIOCB-UHFFFAOYSA-N 422.228 2.215 0 1 HEAF COc1cccc(C=C[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1COC(C)=O 2356590180 GCDQETDWVLVHRS-DDEZQWHHSA-N 406.431 2.422 0 1 HEAF Cc1ccc(F)c(CNC(=O)[C@@H]2CCC(=O)N(CCCN3CCCC3=O)C2)c1F 11843318 VCUFOZWTWHPUJA-OAHLLOKOSA-N 407.461 2.141 0 3 HEAF COCCN1CC[C@H](CNCc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)C1 11936148 SWKHWVIEVZAMQJ-LJQANCHMSA-N 413.566 2.327 0 3 HEAF CC1=NC(C)=C(C(=O)OCCN(C)C)[C@@H](c2cccnc2)/C1=C(\O)OCCN(C)C 26508029 NNXUFHYDZNLFJG-ASBZNUFUSA-N 416.522 2.366 0 1 HEAF Cc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1S(=O)(=O)N1CCOCC1 71928039 NEHMENHHCJSRBC-UHFFFAOYSA-N 419.503 2.343 0 1 HEAF CCCC[n+]1cnn(CC(O)(Cn2c[n+](CCCC)cn2)c2ccc(F)cc2F)c1 72106423 DFNHWPKVHIMAKQ-UHFFFAOYSA-N 420.508 2.121 0 1 HEAF Cc1nc([C@@H](NC(=O)C(=O)NC2CCCCCC2)[C@@H]2CCCCN2)sc1CCO 84756733 AZNAKMJGBIBKII-WMZOPIPTSA-N 422.595 2.125 0 1 HEAF CC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95716783 CSKOEJMFXBICBP-BXTJHSDWSA-N 401.507 2.347 0 1 HEAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccccc1 95886428 YYMKUGJQOKZIHH-YSFYHYPLSA-N 424.497 2.465 0 1 HEAF Cn1cc(-c2ccc3[nH]nc(-c4cc(N5CCN6C(=O)OC[C@H]6C5)ncn4)c3c2)cn1 225552450 ZVIRYFXFHKDPRZ-OAHLLOKOSA-N 416.445 2.061 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cncc(-c4cccs4)c3)N2C(=O)[C@@H]2CCCN12 963221425 NSPWDUIVZAUPNB-TXPKVOOTSA-N 405.483 2.381 0 1 HEAF COCCc1nccc(C[C@@H]2[C@H](NCc3ccc(Cl)cc3)C[C@H](O)[C@H]2CO)n1 2356747965 JTJSLBIBIMTWLE-HAGHYFMRSA-N 405.926 2.009 0 1 HEAF COc1ccccc1CCCC[C@H](O)CNCCOc1ccc(O)c(C(N)=O)c1 27980703 WWZGAKPLQLSBIV-KRWDZBQOSA-N 402.491 2.242 0 1 HEAF O=C(c1ccncc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95894735 IBDAQUBWSFJDHC-NJYVYQBISA-N 400.438 2.106 0 1 HEAF C[C@H]1CN(Cc2cncc(F)c2)C[C@@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1 142556437 AUYUYYDAEJBNSE-GUYCJALGSA-N 412.469 2.081 0 1 HEAF O=C(NC1CCOCC1)c1ccc(OCc2conc2[C@@H]2CC[C@H](F)CN2)nc1 169685443 JDFHUAPQXFRPEE-RDJZCZTQSA-N 404.442 2.320 0 1 HEAF COc1cc(OC)c2c(C)c(C(=O)C(=O)N3CCN(c4ccccn4)CC3)[nH]c2c1 299871632 YXMXCFGTGDCOOG-UHFFFAOYSA-N 408.458 2.420 0 1 HEAF CC(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 587186548 YZLMQWUJGKIVAB-UHFFFAOYSA-N 410.171 2.313 0 1 HEAF COC(=O)[C@@]1(O)Cc2cc(Cl)ccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587421941 OKCYBVRKUOZPML-GQWLDOHISA-N 400.814 2.452 0 1 HEAF CC=C1CN[C@H]2C[C@H]1[C@](COC(C)=O)(C(=O)OC)[C@]13CCO[C@]21Nc1ccccc13 2356543676 QUJPMVSZRHRLJT-JWDKOIGTSA-N 412.486 2.127 0 1 HEAF CC1(C)O[C@@]2([C@H]3C[C@@H](CC4=CN[C@H](N)C=C4)C[C@@H](CO)C3)CC[C@H]1[C@](N)(CCO)C2 2356835179 KPGVUHFICMPKET-VTRIMDARSA-N 419.610 2.157 0 1 HEAF COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1 4111750 YCEWSESOGHHNAW-IRXDYDNUSA-N 423.579 2.246 0 3 HEAF C[C@@H]1[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 28225865 HZNHAZTUWSJJHM-CLAHSXSESA-N 404.348 2.037 0 1 HEAF CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1ccco1 82142709 KHTSCBMHRYZSRR-UHFFFAOYSA-N 406.483 2.310 0 1 HEAF Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)ccc1=O 96175429 SYMGSUIKKYVRGZ-UHFFFAOYSA-N 401.430 2.340 0 1 HEAF Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(c3ccccc3)CC2)c(=O)c1=O 299852757 XAWDFBXEDPXNIZ-UHFFFAOYSA-N 415.471 2.072 0 1 HEAF CNCC(=O)N1CCN(c2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)CC1 473120415 CWGBPYPMAHVYBR-UHFFFAOYSA-N 416.481 2.323 0 1 HEAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C\S(C)(=O)=O)[nH]c3c2)cc1 586925218 FZQWVIODDDUNRJ-KTKRTIGZSA-N 407.473 2.388 0 1 HEAF CCCS(=O)(=O)N1CCC(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CC1 586954345 BBLUAAFIIIPDFL-UHFFFAOYSA-N 406.552 2.314 0 1 HEAF COc1cccc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)n1 1857613578 QSQFKCALFHEHAK-QGZVFWFLSA-N 411.384 2.289 0 1 HEAF CC[C@@H](C)[C@H](CO)NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O 61922410 ALUXKSFYDSVBFK-AEFFLSMTSA-N 402.495 2.379 0 3 HEAF COc1ccccc1N1CCN([C@H]2CCCN(C(=O)CCc3cnn(C)c3)C2)CC1 61969810 HQEANRQDQBGQFY-FQEVSTJZSA-N 411.550 2.175 0 3 HEAF COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(C(=O)NCc2ccccc2)C1=O 28894876 MKRPSCWOLGVVEX-MRXNPFEDSA-N 415.877 2.376 0 1 HEAF COc1ccc2nc(-c3ccc(OC[C@H](O)CN[C@H](C)CF)cc3)n(C)c(=O)c2c1 72141220 YZOOQGDAWJWLBX-GDBMZVCRSA-N 415.465 2.296 0 1 HEAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CC(O)C1 73223619 ICDPIRXSKRGAJV-UHFFFAOYSA-N 403.435 2.335 0 1 HEAF O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1 95605472 FSSNPGOAYJYASU-BHDDXSALSA-N 406.482 2.429 0 1 HEAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95891938 WWXWQLOKDCUCLW-ZVZYQTTQSA-N 419.478 2.160 0 1 HEAF Cc1ccc(C)c(N2CCN([C@H]3CN(C(=O)NCCc4ccccc4)C[C@H]3O)CC2)c1 96913774 URLODKLIBLCOQO-BJKOFHAPSA-N 422.573 2.423 0 1 HEAF CC(C)[C@H]1CN(C)CCN1Cc1ccc2cc3c(cc2n1)C[C@@]1(C3)C(=O)NC(=O)[C@@H]1C 169703620 JFQVNOLOYOZRPO-ZYBREQRGSA-N 420.557 2.384 0 1 HEAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)[C@H](C)O)cc1 586938764 RBAKWXYAGPZPFB-UFBFGSQYSA-N 414.846 2.159 0 1 HEAF COc1cc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2cn1 586945299 FZECKQMPMOUMNI-CYBMUJFWSA-N 402.476 2.399 0 1 HEAF COC(=O)C[C@H](C(=O)OC)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593297 LETMHIAGEOEDOP-JRQSSSKMSA-N 400.383 2.465 0 1 HEAF CN1C(=O)C[C@@H]2CN[C@](C(=O)O)(c3ccc4c(c3)CCCC(=O)N4)c3cccc1c32 963031838 OSCRZRVCNGEOHI-QKFKETGDSA-N 405.454 2.343 0 1 HEAF N[C@H](O)C1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1 1772611459 YYLFYKCIIOUEKO-QGZVFWFLSA-N 400.870 2.129 0 1 HEAF O=c1c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2nc(O)n1O 1857555924 SCZNWECTYWGASJ-UHFFFAOYSA-N 401.322 2.159 0 1 HEAF CN1C(=O)CC[C@H](N2Cc3cc(CNC(=O)Nc4ccc(F)cc4)ccc3C2=O)C1=O 1857641580 GGDWOJJZTPCYCF-SFHVURJKSA-N 424.432 2.251 0 1 HEAF CC[C@H](OC(C)=O)[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(OC)c3OC(C)=O)[C@H]2O1 2356465213 KHLTVNGWJNYUGB-GZIXRCOHSA-N 408.403 2.340 0 1 HEAF O=C(NCc1cccnc1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccccc2)nn1 2356746752 NVYLMAITTSMOSF-PCCBWWKXSA-N 402.502 2.367 0 1 HEAF CC(=O)O[C@@H]1[C@H]2[C@H](C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 6031431 XUCKYCQJMPCOTH-TZCKWNCHSA-N 410.463 2.025 0 1 HEAF O=C(O)CN1C(=O)[C@@]2(CC(=O)N(C/C=C/c3ccccc3)C2=O)c2cc(Cl)ccc21 14976608 KANZJDBAFHPYNR-SNXGKTBFSA-N 424.840 2.481 0 1 HEAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 40164202 IMMADCCLTPCOKH-DQGZNVNZSA-N 424.578 2.420 0 1 HEAF endogenous,in-man CC[C@@]1(OC(=O)[C@H](C)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 40392611 XEBNVDHLQJHJHP-MYODQAERSA-N 420.421 2.011 0 1 HEAF COc1cc(-c2nc(CN3CCN(c4ncccn4)CC3)co2)cc(OC)c1OC 72102486 TVRMHNKTTUEFEB-UHFFFAOYSA-N 411.462 2.480 0 1 HEAF C[C@H]1O[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C[C@H](O)[C@H]1O 84614458 BZHMTPJDQAFTNF-MXKBHJLWSA-N 400.383 2.149 0 1 HEAF Cc1onc([C@@H]2CCCNC2)c1COc1ccc(C(=O)N2CCC[C@H]2CO)cn1 169685465 DDGDQPSVYMRUCV-WBVHZDCISA-N 400.479 2.021 0 1 HEAF Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCCN3CCOCC3)nc21 653795115 JMDLSDBBIDAGJC-UHFFFAOYSA-N 417.416 2.143 0 1 HEAF O=C(Cc1c[nH]c2ccccc12)NCc1cn(CC(=O)Nc2ccc(F)cc2)nn1 1772575150 NSXUIKMXCHFADT-UHFFFAOYSA-N 406.421 2.396 0 1 HEAF CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4F)nc3C2=O)COc2ccccc21 1772613558 ZXYFXJRABKXBRK-IBGZPJMESA-N 420.444 2.493 0 1 HEAF COCc1nc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)co1 1772616490 ZYIJHQUUGUPTRV-YMNVWFMLSA-N 423.520 2.421 0 1 HEAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21 4958894 IQWRPLATZSASJM-UHFFFAOYSA-N 416.455 2.299 0 3 HEAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(O)cc2)cc1CO 13589009 PFHJJNLRTMUCBE-UHFFFAOYSA-N 413.377 2.403 0 1 HEAF O=C1[C@H]2[C@H]3CCC[C@H](CC3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 29203960 GZFWSKASWOQXNN-YRPNKDGESA-N 411.550 2.190 0 1 HEAF CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1ccc3c(c1)OCO3)C2 95796799 YZMFRQRKQKYJAB-DYESRHJHSA-N 408.454 2.007 0 1 HEAF Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@H](C)C[C@H](C)CN31 118726854 ZTIMRGPSOAADPP-DRTKUVKGSA-N 400.410 2.035 0 1 HEAF CC[C@H](O)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 238781942 HQBGZNNKSCTNKH-SORZSWNRSA-N 400.512 2.356 0 1 HEAF CN(Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928834 KVTBOWZIDRINTC-UHFFFAOYSA-N 415.880 2.284 0 1 HEAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC=C(F)C3)n2)cc1OC(F)F 653661107 UCCJXIONNYBWBZ-STQMWFEESA-N 420.395 2.373 0 1 HEAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(CC(F)(F)F)C[C@H]43)nc(N3CC4CC3C4)n2)cn1 653767404 IJGAZVAWDKUYQM-BRWUSLTKSA-N 417.439 2.322 0 1 HEAF Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1[C@H]1NCCc2ccc(F)c(C)c21 962298490 MIILRWCHPUJYCJ-NRFANRHFSA-N 400.498 2.068 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3c[nH]nc3-c3ccccc3Cl)N2C(=O)[C@@H]2CCCN12 963223318 PXBPJNRCSDATOG-BXWFABGCSA-N 422.876 2.301 0 1 HEAF CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21 1772609432 MAHFVAHPQSLLJF-IBGZPJMESA-N 402.454 2.354 0 1 HEAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H](CO)C5CC5)c4)cnn3c2)cn1 1857611059 RLQJYAQKKCLKPP-KRWDZBQOSA-N 408.487 2.359 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)[C@@H]2CC[C@H]([C@@H](O)[C@H]3CC=CC(=O)O3)O2)cc1 2356338212 PRXVDDVCKQCKQP-RRHOPFMGSA-N 402.443 2.420 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2cccc(OC(F)(F)F)c2)C1 61926466 DXTKKJYKWMBHFX-INIZCTEOSA-N 420.409 2.046 0 3 HEAF O=C(Nc1ccccc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1 28330652 VEVFBVVXXXWEMS-OAQYLSRUSA-N 410.518 2.258 0 1 HEAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@H]1C 95847222 XZXNUYDCQDAXAA-MDZRGWNJSA-N 420.554 2.023 0 1 HEAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C)C1 95867534 DAMHWQJDZOQZPO-FQEVSTJZSA-N 405.498 2.478 0 1 HEAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cncnc3N)c2)c2cncnc21 169707948 UEFPDALYDRHKJP-UHFFFAOYSA-N 402.418 2.263 0 1 HEAF COCCCn1nc(C)c2c(C)cc([C@@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21 204351838 RGUHGANMRNNCPX-YLJYHZDGSA-N 413.566 2.303 0 1 HEAF C[C@H](O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205030547 YQCAMIDBPMSMNP-FQKVVYMKSA-N 404.430 2.204 0 1 HEAF C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc(=O)c2cnc(-c3ccc(F)cc3)n2[nH]1 205441122 SJGBDDNPEAVYTF-CZUORRHYSA-N 405.437 2.249 0 1 HEAF O=C(CCc1ccccc1)N(Cc1nc(=O)c2c([nH]1)CCOC2)Cc1cncs1 205804699 SFLOZGZBZKOKIW-UHFFFAOYSA-N 410.499 2.461 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(F)c(F)c(F)c3[nH]2)[C@H](C)O)cc1 586934842 BHOVTFMOOKDDFZ-VXJOIVPMSA-N 415.393 2.389 0 1 HEAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1 587141698 ANGLIGCBQFWLAR-UHFFFAOYSA-N 414.212 2.477 0 1 HEAF C[C@@H]1CCCCCCCCC[C@H](O)C(=O)C[C@H](SC[C@@H](O)C(=O)O)C(=O)O1 2356334631 KQOUUXPIBXWEMV-WTTBNOFXSA-N 404.525 2.310 0 1 HEAF CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CCC[C@@]31C 2356390030 OOFQNMAUPKTGCD-KDOWMCARSA-N 422.518 2.338 0 1 HEAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C(=O)O)c4ccoc4C[C@H]3[C@@]12C 2356509993 KBZHBWNGYVPFTP-FMFXOLQTSA-N 406.475 2.490 0 1 HEAF COC(=O)N1c2ccccc2[C@@]23[C@H]4CN5CC[C@@H](CC4=O)[C@@H](CC[C@]12C(=O)OC)[C@H]53 2356617833 SOAUNTCCLLWWKV-QXBDCGRDSA-N 410.470 2.126 0 1 HEAF CC[C@H]1CN(C(=O)c2cccnc2)CC[C@@H]1CC(=O)N1CCC(C(=O)OC)CC1 25427562 FXDPZLRTOLVEQZ-FUHWJXTLSA-N 401.507 2.372 0 1 HEAF biogenic COC(=O)C/C=C/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 27564649 XIVGINHUYULOGM-KKIBUEMKSA-N 402.487 2.406 0 1 HEAF CN1C[C@@]2(C(=O)O)C(=O)[C@@](C(=O)O)(C1)[C@H](c1ccccc1)N(C)[C@H]2c1ccccc1 28106256 UZTWOABUVUBPJK-HTUUBCJYSA-N 408.454 2.071 0 1 HEAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)OCCOCCN(C)C)co2)cc1 82073380 ZAWNTVSBIGEUHK-LJQANCHMSA-N 415.490 2.376 0 1 HEAF Cn1ncc2c1-c1sccc1[C@H]2NC(=O)CN1CCN(Cc2ccccc2)CC1 103300396 WXGWQKDHPDCEHN-HXUWFJFHSA-N 407.543 2.485 0 1 HEAF CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C2=C[C@@H](O[C@H]13)[C@H]1C[C@H](OC)[C@@H]2C[C@H]4[C@H]1[C@H]2O 103550641 PCBIPQCGIDTUOL-RTVSXHJBSA-N 419.562 2.063 0 1 HEAF biogenic,in-vitro C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1 1857772376 RLFFPVHCGCAACH-CYBMUJFWSA-N 413.503 2.230 0 1 HEAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCN(C(=O)c2ccccc2C(F)(F)F)C1 61927818 ARLDDCFQDKFRKO-INIZCTEOSA-N 404.410 2.166 0 3 HEAF Cc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1 8506993 LNUBQOFWFSORMC-VQIMIIECSA-N 402.539 2.050 0 1 HEAF biogenic COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2[C@@H](C)O[C@H]1O 13309435 FJDXDMYSHIZPER-MFLRPSRQSA-N 400.475 2.238 0 1 HEAF biogenic C[C@@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1)C(N)=O 27301072 JRPKAXMNMBIYGN-SNVBAGLBSA-N 405.863 2.258 0 1 HEAF CCN1CCN(c2nc(NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3n2)CC1 82136442 NNAXKNVMGLNQJS-HNNXBMFYSA-N 401.511 2.380 0 1 HEAF COc1cc(CNc2nc(N3CCC[C@H](C(N)=O)C3)ncc2C)cc(OC)c1OC 82204345 VDHJPZMFMBJYPX-HNNXBMFYSA-N 415.494 2.125 0 1 HEAF O=C(NC[C@H]1CC[C@H]2[C@H](CN2S(=O)(=O)c2ccccc2)O1)NC1CCCCC1 95869409 UVXADCKSHWGZIN-NEWSRXKRSA-N 407.536 2.239 0 1 HEAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1 95900728 ZQPIRYHZQRYESG-WRGRXTPVSA-N 417.506 2.223 0 1 HEAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@@H]3CCCN32)cc1 169290331 GJYCQHGTXMVIBG-YRPNKDGESA-N 406.461 2.430 0 1 HEAF CC(=O)OC/C(C)=C\CCC1=C[C@@H](C[C@@](C)(O)[C@H](O)CC/C(C)=C\CO)OC1=O 238769827 DTIXDZMBHXHHCG-IUDSITOXSA-N 410.507 2.349 0 1 HEAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](CO)(c2ccc3c(c2)OCCO3)N1 962971041 SGBVFKVNVIIKIA-YJYMSZOUSA-N 411.788 2.224 0 1 HEAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc4c(c3)B(O)OC4)ncc2C)c1 1911584757 OHYIVRNVWHDTJH-UHFFFAOYSA-N 401.235 2.036 0 1 HEAF COc1ccccc1NC(=O)NC[C@@H]1O[C@H](Cc2cc(CN(C)C)on2)CC[C@@H]1O 2356287149 CZEWPHYGYVFATA-QSFXBCCZSA-N 418.494 2.018 0 1 HEAF C[C@]12[C@@H](O)C[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356564663 XJQLUUYKMFPVPJ-RUJQVSQFSA-N 418.530 2.328 0 1 HEAF CNCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]2C1 2356814152 BYFOIVLYBLCNJL-RXVVDRJESA-N 418.497 2.118 0 1 HEAF CC[C@H](C)[C@@H](CO)NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O 61922406 ALUXKSFYDSVBFK-FUHWJXTLSA-N 402.495 2.379 0 3 HEAF CN(C)CCN1CCN([C@@H](c2cc3ccccc3o2)c2nnnn2C(C)(C)C)CC1 95571038 IHEHKXFWPMNTNU-FQEVSTJZSA-N 411.554 2.443 0 3 HEAF O=C(NCc1cccnc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@]23C=C[C@H]1O3 4194250 HFYNTRGZLVFMRD-VQQMMKBISA-N 409.873 2.333 0 1 HEAF CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947655 JRYXZXQZRJFVPS-JBACZVJFSA-N 423.492 2.071 0 1 HEAF CCCN1C(=O)[C@H]2[C@H](CCN2C(=O)CCCC(=O)O)N(Cc2cccs2)C1=O 25410152 GHTPRTRUDJRKKI-WMLDXEAASA-N 407.492 2.147 0 1 HEAF biogenic CCO[C@@H]1c2cc3cc(O)ccc3nc2-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC 27202356 IEHSZZKXDXOPSH-IRLDBZIGSA-N 408.410 2.320 0 1 HEAF C/C=C\C(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(=O)/C=C/C)[C@@]2(C)[C@@]12CO2 27654588 CLMCLRXOYCADIT-JAWCVTJDSA-N 418.486 2.237 0 1 HEAF NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCC(F)(F)CC1 29038955 MEVSEINXUKHWRL-UHFFFAOYSA-N 422.251 2.449 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C)C[C@@H]1C 95679903 YEVUBWVNNWLLOW-AVYPCKFXSA-N 403.523 2.471 0 1 HEAF CC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95716780 CSKOEJMFXBICBP-SXGZJXTBSA-N 401.507 2.347 0 1 HEAF O=C(C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(F)cc1 95903406 IHBMFOVJFIORJJ-AABGKKOBSA-N 421.513 2.372 0 1 HEAF CC1(C)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c2ccccc2)[C@]2(C)CC[C@@H]1C2 103102879 JTPQCIDNMXVPHL-OVNDTLKUSA-N 402.491 2.404 0 1 HEAF C/C=C1\CN2[C@H]3C[C@H]1[C@@]1(C(=O)OC)[C@@H](OC(C)=O)[C@@]4(C[C@@H]21)c1ccccc1N(C)[C@@H]34 263638338 UBTOXVLVFCOIGT-NGWNRJPYSA-N 408.498 2.270 0 1 HEAF COc1ccc(/C=C(/C(N)=O)c2cc(/C=C/C(N)=O)cc(OC)c2OC)cc1OC 377848871 IRDVVTAUPYFBOE-XOBDNCQPSA-N 412.442 2.245 0 1 HEAF COc1ccc(CN2C[C@H]3CN(C(=O)C4CCOCC4)CCN3C(C)(C)C2)cc1 2356303302 QJQSUTHQUMYQQK-FQEVSTJZSA-N 401.551 2.229 0 1 HEAF COc1ccc(C)cc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 5010613 QYIHKDFOORVWAT-UHFFFAOYSA-N 417.487 2.195 0 3 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 206057308 CLBLMWPLTRHGLS-SMDDNHRTSA-N 412.874 2.253 0 3 HEAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCN1CCOCC1 4049399 YEPPLPQDZCPMBV-IFMALSPDSA-N 409.486 2.235 0 1 HEAF COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H]2CCCS2(=O)=O)C(=O)O)cc1 13442222 UMSYINVARMBJFW-PKOBYXMFSA-N 417.483 2.051 0 1 HEAF COc1ccc(CCC(=O)c2c(O)cc(O[C@H](CCCO)C(=O)O)cc2O)cc1O 27429127 AAWKRLQXVOPGBS-LJQANCHMSA-N 420.414 2.232 0 1 HEAF COc1ccc2ccccc2c1/C=c1\[nH]c(=O)/c(=C/c2ncoc2C(C)(C)C)[nH]c1=O 34987203 UGUGXSGGGTYFRT-ZAORYEFMSA-N 417.465 2.168 0 1 HEAF Nc1nc(SCCc2ccccc2)nc2c1[nH]c(=O)c(=O)n2Cc1ccccc1 40848551 DSIDQDPVRISWJS-UHFFFAOYSA-N 405.483 2.445 0 1 HEAF CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)CC)cc3C(=O)N2C)O1 95888529 JWBCIEOVXCHXNN-AYBZRNKSSA-N 417.506 2.332 0 1 HEAF CN1C[C@@]2(C(=O)O)C(=O)[C@](C(=O)O)(C1)[C@@H](c1ccccc1)N(C)[C@H]2c1ccccc1 100864383 UZTWOABUVUBPJK-WKZKVMAPSA-N 408.454 2.071 0 1 HEAF C[C@H](CN1CCOCC1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F 142887352 ZSFASTLMALEKOU-SNVBAGLBSA-N 402.348 2.345 0 1 HEAF COCC/C=C/[C@@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169325416 NIHCMBJMGLSFLH-RIYVHLSASA-N 415.486 2.492 0 1 HEAF COC(=O)[C@@H]1CC[C@@]2(C[C@H]1C(=O)OC)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962772590 WMYYMSSJLRPZDP-XXZHDZSNSA-N 413.392 2.290 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)c2ccccc2F)CC[C@@]1(C)O 2356715933 XPBHJDJPOYZGSP-NLWGTHIKSA-N 406.479 2.357 0 1 HEAF Cc1nn(-c2cccc(F)c2)c2c1c(C)c(CCC(=O)N1CCOCC1)c(=O)n2C 9526423 LTLZEIXYWGPQGL-UHFFFAOYSA-N 412.465 2.272 0 3 HEAF COc1cccc2c1[C@H](c1ccc3c(c1O)C(=O)[C@H](O)[C@H](C)[C@@H]3OC(C)=O)OC2=O 14688679 KDPCFCCEKYXANB-JGZHMQIDSA-N 412.394 2.458 0 1 HEAF biogenic CC[C@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC)cc4[C@]34CCN(C[C@@H]3O[C@@H]31)[C@H]42 14719394 WCCNRTCHONFGMU-TZUGMZLSSA-N 412.486 2.450 0 1 HEAF biogenic C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cccnc4)cs3)[C@H](C)[C@H]12 26673860 UUQBHXPWGNDKKH-NRMKKVEVSA-N 403.485 2.451 0 1 HEAF CN1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)CC1 26831517 GWNOHDDKDFIPMG-UHFFFAOYSA-N 418.375 2.229 0 1 HEAF CS(=O)(=O)c1cc2n(c1C(=O)c1ccc(Br)cc1)CC[C@H]2C(=O)O 28225803 CCIVTVKQLUTJBK-LLVKDONJSA-N 412.261 2.457 0 1 HEAF N[C@@H](CC(=O)N1CCn2nnc(-c3ccccn3)c2C1)Cc1cc(F)c(F)cc1F 66077359 MQGLBSKUKMRJQL-CYBMUJFWSA-N 416.407 2.060 0 1 HEAF COc1ccc([C@H]2C=C(c3ccc(N)cc3)N=C3SC(S(N)(=O)=O)=NN32)cc1 72180672 JCTSXSFMKREQAY-MRXNPFEDSA-N 415.500 2.338 0 1 HEAF O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccncc1 73223712 USWNIDNQZMFUOA-UHFFFAOYSA-N 402.458 2.089 0 1 HEAF CC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 95577974 GQBVRCDDSNTLFU-CUFBBOARSA-N 416.522 2.134 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccc1)CC31CN(C)C1 95867814 KLFBAQLYBKDDIQ-OAQYLSRUSA-N 419.525 2.488 0 1 HEAF CCOC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@]31CC=CN(C(=N)NC)C1 103524882 GQAWVUBRZJLPRB-ZGNIOFJSSA-N 403.523 2.335 0 1 HEAF biogenic,in-vitro C[C@H](c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1)N1CC(Oc2ccc(F)cc2)C1 205455946 KZLPXQILQVHILX-CYBMUJFWSA-N 413.453 2.275 0 1 HEAF CS(=O)(=O)c1ccc(Oc2ccc3nc(C(=O)N4CCNCC4)ccc3c2)cc1 584606541 YLSQDEVSDJGKTB-UHFFFAOYSA-N 411.483 2.476 0 1 HEAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(=N)N)cc2[nH]1 586945715 KNDYTXXLZVCHCM-CQSZACIVSA-N 413.503 2.280 0 1 HEAF COc1cc(Br)c([C@H](N)c2nc3ccc(C(N)=O)cc3[nH]2)cc1OC 586974933 HFWVWOLBYSIXRE-HNNXBMFYSA-N 405.252 2.490 0 1 HEAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763389 YHUBKLKZNTWEGQ-SBOFIZKASA-N 413.287 2.359 0 1 HEAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)c2ccsc2CCN1C(N)=O 962717613 UPBDYPXILFDZMV-OAHLLOKOSA-N 419.450 2.387 0 1 HEAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CCCC3)c3[nH]c(=N)sc3C[C@@H]12 2356873350 ZELUICQLCOSQKV-YGTYPZHNSA-N 407.580 2.420 0 1 HEAF N=C(N)c1cccc(CN2C[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)CC2=O)c1 12355110 RULLJBUERODHGQ-IBGZPJMESA-N 422.510 2.203 0 1 HEAF COC(=O)c1cn([C@@H]2CO[C@@H]3[C@@H](NCc4ccc(-c5ccccc5)cc4)CO[C@@H]32)nn1 36369263 FBRSOLZQLQWAAU-DXBBTUNJSA-N 420.469 2.229 0 1 HEAF biogenic C=C1N=c2ccccc2=C2C(=O)N3CCC[C@H]3[C@H](c3cc(OC)c(O)c(OC)c3)[C-]12 59587492 IDSHLVCWKLKMAH-UWJYYQICSA-N 403.458 2.070 0 1 HEAF biogenic,in-vitro C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1c[nH]cn1 71319271 RDKYOUGQNMPIEV-VIFPVBQESA-N 402.354 2.061 0 1 HEAF C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCc1ccccn1 82083766 LYUJZXUCIOCXQV-CYBMUJFWSA-N 409.398 2.370 0 1 HEAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1 116827863 ILQWQOBQPYXUMR-IYBDPMFKSA-N 407.453 2.022 0 1 HEAF C[C@@]12C[C@@H](OC1=O)[C@H](O)[C@@H]1C(=O)O[C@H](c3ccoc3)[C@@H](OC(=O)c3ccccc3)[C@H]12 139519169 ACQFNXPWIUICHP-NECLRCSUSA-N 412.394 2.032 0 1 HEAF C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCc2ccccc2[C@H]1C(=O)O 148981497 ZQEUYWFUMYARGJ-BEVDRBHNSA-N 410.470 2.261 0 1 HEAF Cc1onc2c1C[C@@]1(CC2)Cc2ccc(Br)cc2[C@]12N=C(N)N(C)C2=O 201205970 NNUFAJAZXXDMCS-RTBURBONSA-N 415.291 2.459 0 1 HEAF COC(=O)c1ccnc2[nH]c(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc12 586954568 CVEWXLCLVZIXRV-UHFFFAOYSA-N 406.851 2.459 0 1 HEAF O=C(c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1)N1CCN(CCO)CC1 587059775 VRRUAQNXMSXNKV-LJQANCHMSA-N 414.893 2.048 0 1 HEAF COc1ccc2nc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OCC(C)C)sc2c1 1772574094 CDMRGWGVEOWKPB-HNNXBMFYSA-N 402.476 2.499 0 1 HEAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(OC)c4)C3)n2)c1 1772656841 AHELHADTSDJCNX-UHFFFAOYSA-N 406.446 2.251 0 1 HEAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O 2356424021 OAZWWLIYVVFMRD-FDDRYWDWSA-N 420.458 2.462 0 1 HEAF COc1cc(C=CC(=O)OC[C@H](O)[C@@H](OC)c2ccc(O)c(OC)c2)ccc1O 2356484105 IYGJNXKQEYRFJG-UWJYYQICSA-N 404.415 2.420 0 1 HEAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)[C@@H](O)C[C@H](O)C[C@@H]1C[C@H]3O 2356696345 UYVVLXVBEQAATF-IOMASDPDSA-N 424.578 2.420 0 1 HEAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)c3ccco3)C4)cc2)CC1 13643147 CGKGJGLHSCEWHJ-UHFFFAOYSA-N 420.473 2.163 0 1 HEAF O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(Cl)cc2)ccc1=O 25434727 AXDGQOXHNKFTGT-HIFRSBDPSA-N 416.861 2.216 0 1 HEAF biogenic Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NCCc2ccccc2)c1=O 27898939 INDPQHZQXSBCCD-UHFFFAOYSA-N 405.502 2.413 0 1 HEAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1 28381991 USYLUNDCZMJZNF-RBUKOAKNSA-N 401.894 2.140 0 1 HEAF Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1 40933236 LAXAPVCEPAQXGV-MJGOQNOKSA-N 417.531 2.358 0 1 HEAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cc(F)ccc3F)nc(Cl)nc21 84603097 GMYCUSSSPSCOHJ-HLXQIYJLSA-N 407.808 2.283 0 1 HEAF Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc(-n3cccn3)cc2)n1 114079730 FWDWMFHWEGGMGL-UHFFFAOYSA-N 402.462 2.036 0 1 HEAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)[C@H]2CCCO2)CC1 222092471 YMPPHYUXCHJCLW-GOSISDBHSA-N 422.489 2.136 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 238740752 MFMQQUHMQCGZKX-YFUBXDFJSA-N 420.458 2.196 0 1 HEAF C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1 261127311 KLJDDHMAENWYIR-DZJPNTAKSA-N 402.466 2.128 0 1 HEAF COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCCO3)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587449287 AWDROMMTIAQTRR-IQMFZBJNSA-N 424.405 2.242 0 1 HEAF CO[C@H]1CN(Cc2ccc(C)cc2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772571497 JZDLEPJVERNDNL-QUCCMNQESA-N 423.517 2.234 0 1 HEAF O=C1NC(=O)N(c2ccccc2)C(=O)[C@H]1C(=O)Nc1ccc(Br)cc1 1772604737 VUHVQQGMDOXVTH-ZDUSSCGKSA-N 402.204 2.287 0 1 HEAF COCCCn1cc(C)c2cnc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 1772650588 UDFOMAHHJAVFQC-HRAATJIYSA-N 400.523 2.422 0 1 HEAF CS(=O)(=O)c1n[nH]c(-c2cnc(N3CCCCC3)nc2OCc2ccccc2)n1 1857750823 SBHJNIWUOWHKEL-UHFFFAOYSA-N 414.491 2.235 0 1 HEAF CC1=C[C@@]23C(=O)[C@@H](C=C(COC(=O)C(C)C)[C@H](O)[C@]2(O)[C@@H]1O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 2356388234 XLAPKZMXOAISFW-WDRQVHAUSA-N 418.530 2.022 0 1 HEAF COCCn1cc(C(=O)NCCCN2CCCC2)c2c3ccccc3n(C)c2c1=O 2466293 HSGGWILKRFFLLQ-UHFFFAOYSA-N 410.518 2.355 0 1 HEAF COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ncc[nH]2)cc1 13534887 ZTTCXLSVJFFFJA-LJQANCHMSA-N 413.522 2.126 0 1 HEAF COc1ccc(-c2c[nH]/c(=N/C(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]2)cc1 84741463 JJJIVUQWUUXQLP-UHFFFAOYSA-N 413.522 2.170 0 1 HEAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)C 95716884 RKZAWSNVBKVBTN-YRNRMSPPSA-N 419.547 2.079 0 1 HEAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1 95893398 XGQIPERYCRRGOG-XYJFISCASA-N 412.408 2.068 0 1 HEAF O=C(CCc1ccncc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1 96283579 PDQOVVDBQCANCP-UHFFFAOYSA-N 410.499 2.461 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 101645265 WXCVDEUJZBRYIT-DOKLQMRDSA-N 403.475 2.060 0 1 HEAF NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)/C=C/c1ccc(OC(F)F)cc1 144077615 MHIKZSBFPQHBEK-CMDGGOBGSA-N 422.406 2.487 0 1 HEAF CCOC(=O)NC(=S)N(CC(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1 148980991 UPZJMKFULIQEIZ-UHFFFAOYSA-N 421.500 2.054 0 1 HEAF CN(C)[C@@H]1[C@H](c2ccccc2)S(=O)(=O)[C@@H]1[C@H]1CS(=O)(=O)[C@H]1c1ccccc1 256005259 UUHOUPGBRIQKTB-LJDSDSDDSA-N 405.541 2.241 0 1 HEAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586936990 BWUAWICFOBCOFY-NSHDSACASA-N 411.491 2.167 0 1 HEAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2c(O)nc(O)nc2[nH]1 587167435 NDMYVRZPNALBFG-UHFFFAOYSA-N 407.408 2.433 0 1 HEAF CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(Cl)cc1)C(C)(C)C 1857567406 QORQDSURGXKKLU-PSMGESJCSA-N 423.941 2.030 0 1 HEAF O[C@@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@H]1CNC1CCOCC1 2356287570 LQLITWLSOBIMQT-NNWRFLSQSA-N 402.491 2.473 0 1 HEAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@@H]2[C@H]1C 2356845781 OHJOCNXTNGANTE-HGQWONQESA-N 407.599 2.163 0 1 HEAF COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)c(C)c1 4848291 ZTZKWCITRGPQAN-UHFFFAOYSA-N 412.490 2.213 0 3 HEAF Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c(C)c1 4933455 WGGJILUMISTGER-UHFFFAOYSA-N 401.488 2.447 0 1 HEAF CC(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H]1CO 95906533 LQOUMAMZVDSZDN-PMPSAXMXSA-N 403.401 2.262 0 1 HEAF COCCN(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 148495471 OEYMDHCVUDNMLR-OAHLLOKOSA-N 412.458 2.342 0 1 HEAF CC(C)[C@]1(O)C(=O)Nc2cc(Nc3nc4c(-c5cnn(C)c5)nccn4n3)ccc21 220955269 XRIHVFZLYWJMPM-HXUWFJFHSA-N 404.434 2.064 0 1 HEAF O=C1C[C@H](c2ccccc2)NCCCCN2C[C@@H](CN1)[C@@H]([C@@H](O)c1ccccc1)C2=O 257540902 SHBCCFGHZDXOET-HTDNTCHWSA-N 421.541 2.426 0 1 HEAF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587164394 UOPVYESGNBTCIW-LJQANCHMSA-N 418.494 2.374 0 1 HEAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@](CCNCCO)(c2ccccc2)N1 962634495 KEDCPHZVYQOQHD-QUCCMNQESA-N 424.419 2.400 0 1 HEAF COc1cc2c(cc1OC)[C@@]1(NCCc3ccc(O)cc31)C1(CCN(C)CC1)NC2 963351648 HWRDVQHVLVNZOB-XMMPIXPASA-N 409.530 2.366 0 1 HEAF COc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1 4971601 QCVQIMGIDKMFRX-UHFFFAOYSA-N 402.472 2.407 0 1 HEAF CCNC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 13863369 AKFDHTVXZQKREB-UGKGYDQZSA-N 424.545 2.151 0 1 HEAF C[C@]12CC[C@H]3[C@@H](C[C@@H](NCCc4c[nH]cn4)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 45245093 BHRRKXYGHHDKIU-FKUWKEHBSA-N 417.594 2.400 0 1 HEAF O[C@](Cc1cn(Cc2ccccc2F)nn1)(Cn1cncn1)c1ccc(F)cc1F 84619571 XSVQYFYRJHCPJK-HXUWFJFHSA-N 414.391 2.466 0 1 HEAF C/C=C(/CCNC)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C 85595326 OYZUQFKMKLWDEQ-OHMHXEGESA-N 417.458 2.172 0 1 HEAF biogenic,in-vitro CN(C)CC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(Cc1cc(F)ccc1F)C2 95796670 LAHXHGTTXREXQF-RBBKRZOGSA-N 415.484 2.068 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4-n4ccnn4)C[C@H]3C2)n1 116823226 XYAAZLQAYAYEJT-HOTGVXAUSA-N 407.453 2.022 0 1 HEAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](n4c(=O)[nH]c5ccccc54)C1)[C@@H](C3)C2 147399985 MVPPPVJZWOFADD-IYJTWXFDSA-N 424.501 2.393 0 1 HEAF COC(=O)[C@@H](N[P@@](=O)(Oc1ccccc1)O[C@@H]1C[C@H](O)[C@@H](CO)C1)C(C)C 299855853 GUXGLAGWAMCAEY-SAYUYZEXSA-N 401.396 2.109 0 1 HEAF COc1cc2c3c(c1)O[C@@]1([C@@H](C2)C3=O)[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 587455072 IIXVDHBZSVWJSE-NHYIYJRYSA-N 418.442 2.209 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnn2S(=O)(=O)N(C)C)N1 587840150 JTXVLNFRHLCSCI-BJOHPYRUSA-N 417.304 2.063 0 1 HEAF CCOC(=O)C1(C(=O)OCC)CC[C@]2(C1)NC[C@H]1CC(=O)N(C)c3cccc2c31 963033185 QFUODWDZNNVOJN-JLCFBVMHSA-N 400.475 2.232 0 1 HEAF CN(CC1CCOCC1)C(=O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772631526 BJMLWWQAJPGZEK-UHFFFAOYSA-N 409.490 2.474 0 1 HEAF CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2[C@@H](O)CC4)CCC3)c1 1772652893 BJMSWFYEIAQRGM-HNNXBMFYSA-N 420.487 2.486 0 1 HEAF CNC(=O)c1ccc(CSc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 1857613946 ULAAWPUCAUOPEP-QGZVFWFLSA-N 423.494 2.100 0 1 HEAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34C2=C[C@@H](O[C@@H]13)[C@@H]1C[C@H](OC)[C@H]2C[C@H]4[C@H]1[C@@H]2O 2356556800 PCBIPQCGIDTUOL-OWLHJOHRSA-N 419.562 2.063 0 1 HEAF COc1ccc(CN[C@@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)Nc4ccccc4)N3C2)cc1 2356823673 GNMTVMXDNDLZTP-SJBKTWHCSA-N 422.529 2.145 0 1 HEAF C[C@@H]1COc2cc(N3CCN(Cc4ccccc4F)CC3)ccc2S(=O)(=O)N1 95566658 MANWXUNHTQJXGW-OAHLLOKOSA-N 405.495 2.207 0 3 HEAF Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@@H]2C1 206057285 CLBLMWPLTRHGLS-BXUZGUMPSA-N 412.874 2.253 0 3 HEAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)NC[C@@H](O)CO 774414 BFUFNXDGSKVYBU-OAHLLOKOSA-N 412.442 2.499 0 1 HEAF COc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1 1861242 SZMSUBIMJJZYKA-UHFFFAOYSA-N 410.498 2.353 0 1 HEAF Cc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)C[C@@H]2C)c1 13139541 RKSMZQZHMREODG-GWUZYQLFSA-N 407.514 2.229 0 1 HEAF C[C@H](N)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 28455926 SITYGFXQJCDTHQ-RYUDHWBXSA-N 412.421 2.102 0 1 HEAF NS(=O)(=O)c1cccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)O)o2)c1 28523192 WSYUJIDRXMKLGC-ATVHPVEESA-N 412.423 2.450 0 1 HEAF O=C(Cn1sc2ccccc2c1=O)NCc1cn(CCOc2ccccc2)nn1 73239974 IVQWEPSCSPSISR-UHFFFAOYSA-N 409.471 2.050 0 1 HEAF COc1ccc(Cn2cnc3c4nc(=O)n(CCN5CCCCC5)c-4ncnc32)cc1 95585671 SXBJURUTWATHPC-UHFFFAOYSA-N 419.489 2.031 0 1 HEAF CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(C(C)C)O[C@@H]2[C@@]1(C)F 224146532 LZAMBKJSMJQLGV-AITJKFODSA-N 415.362 2.450 0 1 HEAF Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3CNC(=O)N2Cc3ccncc3C2)cnn1C 225046713 CWEANAMMJQOLMQ-GOSISDBHSA-N 408.506 2.091 0 1 HEAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cnccc3[nH]2)C(C)C)cc1 586936100 HENSZUYBXAWZEC-GOSISDBHSA-N 401.492 2.270 0 1 HEAF COc1ccc(Cc2nc3ccc(F)c(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956959 MEKCUOJBUVDNDZ-UHFFFAOYSA-N 423.441 2.461 0 1 HEAF CCOC(=O)CCOCCCOCCc1nc2ccc(CN3CCOCC3)cc2[nH]1 587568473 MCOUNVPIRXQXFZ-UHFFFAOYSA-N 419.522 2.314 0 1 HEAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)c(F)c3)C(C)(C)O)nc(CO)c12 1772606201 UGJIQUQCVKAXQX-INIZCTEOSA-N 421.404 2.371 0 1 HEAF CN1CCN(c2cc(-c3cc4c5c(c3)Oc3ccccc3N=C5NN4)[nH]c(=N)n2)CC1 1911573440 AGBAXQVYEJWKGJ-UHFFFAOYSA-N 414.473 2.422 0 1 HEAF CCc1ccc(NC(=O)C[S@](=O)CC(=O)NC[C@@H]2OCCc3ccccc32)cc1 4906500 SWYHBYWDWIYXPS-WRONEBCDSA-N 414.527 2.366 0 3 HEAF CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC(=O)O)C(=O)CF 3992383 ZGUUPIWTVPBZTL-BBRMVZONSA-N 416.833 2.089 0 1 HEAF O=C1c2cccn2[C@]2(CC(O)=NC2=O)C(=O)N1Cc1ccccc1Br 13781452 YWNKSYWCJZNWQN-KRWDZBQOSA-N 402.204 2.015 0 1 HEAF OCCN(CCO)c1c(Br)cccc1Nc1ncnc2ccncc12 29133423 MIDYFWXRHGNOGI-UHFFFAOYSA-N 404.268 2.322 0 1 HEAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@@H](C)CN3)cc1 82211547 WBLUUGAGXYSGSP-HNNXBMFYSA-N 420.469 2.444 0 1 HEAF O=C(NCc1ccc(F)cc1)c1c(C(F)(F)F)nn(Cc2ccccn2)c(=O)c1O 84713090 XLPLKLNIFGFYSH-UHFFFAOYSA-N 422.338 2.480 0 1 HEAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@@H]4CCCOC4)n3)cc(C)n2)c1 205090302 HWUVOZSWYZLBDM-KRWDZBQOSA-N 422.489 2.409 0 1 HEAF COc1c(N2CC[C@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 28457660 JMDNPZBPCAEKQK-NSHDSACASA-N 413.405 2.080 0 1 HEAF O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1nc[nH]n1 43065294 ZSNBHENTECETHE-UHFFFAOYSA-N 408.300 2.014 0 1 HEAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)[C@H]1O 587609625 OKLNXZSIFWUZAH-FRGLQRNOSA-N 402.358 2.376 0 1 HEAF COC(=O)c1cnn2c1C[C@]1(C=C2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962657643 CLUPCYXNVOLLTC-PKTZIBPZSA-N 418.453 2.239 0 1 HEAF CCOC(=O)c1cccc([C@@]2(C(=O)OCC)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962915275 BJAXNHGCHXPKLR-PGRDOPGGSA-N 415.417 2.408 0 1 HEAF CC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccc(F)cc2)CC1 2356297960 GEZUKUQVCYYWRV-KNKQGSTJSA-N 417.573 2.366 0 1 HEAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H](C)O[C@@](C)([C@@H]2O)[C@H]3O)c1C 2356689697 UFQDHYJVPQGCMX-FEZLZLTBSA-N 404.459 2.139 0 1 HEAF O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)N1CCC[C@H]2CCCC[C@H]21 20530416 WYYJZKFHHNXXBN-DNVCBOLYSA-N 417.531 2.378 0 1 HEAF O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)N1CCCCC1 26976993 KONMTUAWWADBAI-FQEVSTJZSA-N 404.536 2.090 0 1 HEAF COc1cc2nc(NC[C@@H](O)CO)nc(NCCCc3ccccc3)c2cc1OC 82131689 ZZOZOMFCDLKPNT-MRXNPFEDSA-N 412.490 2.457 0 1 HEAF CCOC(=O)CCc1nc2nc(N(C)[C@H](C)[C@H](O)c3ccccc3)ccc2[nH]c1=O 82231306 MYODWVNQQRBIFM-VLIAUNLRSA-N 410.474 2.372 0 1 HEAF C=CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)cc1 84738927 QOSKXVNLXNHPLX-HUUCEWRRSA-N 407.492 2.193 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)O)O[C@@H]1CO2 95889525 HSFDRZMOUIJELO-UKPHBRMFSA-N 405.451 2.073 0 1 HEAF COc1cccc2[nH]c(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)nc12 586957328 YPSKDISFMLLLIA-UHFFFAOYSA-N 414.487 2.091 0 1 HEAF COC(=O)c1cnn(CC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c1 587869309 GJCHLICNBVTCPS-UHFFFAOYSA-N 409.324 2.296 0 1 HEAF CC(C)(C)C(=O)N1CC2(CN(C(=O)c3ccc(Cl)cc3)C[C@H]3COCCN32)C1 2356668075 CGVMFILKLQIOKE-KRWDZBQOSA-N 405.926 2.124 0 1 HEAF COc1cc([C@H]2[C@H](OC(C)=O)C(=O)N2c2ccc3c(c2)OCO3)cc(OC)c1OC 26170407 WHWGELPZKOQGRZ-ICSRJNTNSA-N 415.398 2.461 0 1 HEAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccco4)CC3)c(F)c2)C(=O)O1 28526175 OGKVEUZAJAPZGF-SFHVURJKSA-N 416.453 2.202 0 1 HEAF CNS(=O)(=O)c1ccccc1CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1 29043300 IJBLXXLZTHXYBU-HXUWFJFHSA-N 415.559 2.433 0 1 HEAF in-vivo COC(=O)Cn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205731 KBFLBLITUVYPHM-HZPDHXFCSA-N 424.457 2.451 0 1 HEAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccccc1 95886424 YYMKUGJQOKZIHH-LNRXMEIDSA-N 424.497 2.465 0 1 HEAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CCN2CCc3ccccc32)CC1 101500614 ONWVQLLVRFYZGD-IZAXUBKRSA-N 407.580 2.442 0 1 HEAF CC1=C[C@H]2/C=C(/C)CC[C@H](O)C(=O)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H]1C 238785992 KBJKWXDTUOJWAI-FMQBUTLOSA-N 417.546 2.336 0 1 HEAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(N)c4c3)CC1)C2 261079537 BLERHBZTHZNVHP-UHFFFAOYSA-N 421.505 2.058 0 1 HEAF Cc1cc(C)nc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2nccn2)n1 473171504 ZEQBYMCIBCDZBH-ZHALLVOQSA-N 419.489 2.450 0 1 HEAF N=c1[nH]cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc-2[nH]1 587108433 MODDHEJXQALQBR-NSHDSACASA-N 412.397 2.262 0 1 HEAF CS(=O)(=O)c1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1 587163089 GTVYXAYWCBWXOU-UHFFFAOYSA-N 400.435 2.384 0 1 HEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2c(Br)ccnc2[nH]1 587227731 UKFLPLMBQBOKOT-UHFFFAOYSA-N 418.251 2.263 0 1 HEAF C[C@@H](O)[C@@H]1CN(C(=O)c2ncccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1 1772634361 SEEWDBZWWVTNCX-YJYMSZOUSA-N 423.448 2.149 0 1 HEAF Cc1noc(C)c1CNCC1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@@H](O)C1 2356449371 KALWLONBQHGPJV-HOTGVXAUSA-N 415.412 2.376 0 1 HEAF CC(C)(O)[C@@H]1CC[C@]2(C)O[C@](CC(=O)c3cc(O)ccc3O)(C(=O)O)CC[C@H]2O1 2356863778 VIJFMPKZZDWKGZ-KJNZLNQQSA-N 408.447 2.382 0 1 HEAF Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 919798 GYZTZTCEHHOUOS-UHFFFAOYSA-N 423.458 2.068 0 3 HEAF O=C1NC(=O)/C(=C2\CN(CCOc3ccccc3)S(=O)(=O)c3ccccc32)S1 3630149 AXHUMIUPDCKHSJ-ICFOKQHNSA-N 416.480 2.464 0 1 HEAF CNC(=O)N(CCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 5663242 ONTNUZPQYORNPQ-OAQYLSRUSA-N 410.518 2.429 0 1 HEAF COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C)C3)n2)cc(OC)c1OC 64448884 PKQMCKYXYCALMZ-WCQYABFASA-N 402.451 2.299 0 1 HEAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@@H]2N1CC1CC1 95880242 IOYQUIZNZKQWTP-MPJJRAAHSA-N 424.497 2.071 0 1 HEAF CC(=O)N1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1 96174623 XZLHQLMJMSXUMH-UHFFFAOYSA-N 418.501 2.409 0 1 HEAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCCc1cccc2cccnc12 208986456 CXCGTISVPCRKHS-LZFQIVBZSA-N 403.486 2.102 0 1 HEAF COC(=O)[C@@H]1CC2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587595264 QPSZYMCNIHFKIE-CKEIUWERSA-N 412.394 2.465 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2CCOCC2)(c2cnn(C)c2)N1 587763586 KHHUNKNNJFGAGH-ORAYPTAESA-N 423.330 2.432 0 1 HEAF CCOc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1OC 1772620837 GURKUOITMQECGZ-UHFFFAOYSA-N 401.511 2.380 0 1 HEAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccnc(N3CCOCC3)n2)C1 1772641855 CQJOWNCVBNJZFE-UHFFFAOYSA-N 414.306 2.342 0 1 HEAF CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CC)c1=O 3803922 CHBQGXAYJRZXCQ-ZRDIBKRKSA-N 414.462 2.133 0 1 HEAF O=C(NCCCN1CCCC1)c1ccc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2c1 28642263 WIJYQHSRLQZULI-UHFFFAOYSA-N 410.449 2.034 0 1 HEAF N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccccc1 28823762 HSDXRVDGNNEUNW-YJBOKZPZSA-N 408.433 2.500 0 1 HEAF COC(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@H](C(=O)OC)[C@](C)(O)C[C@@]12NCCS2 73332433 KYHPLRLVDSNBCZ-MXQZZYIMSA-N 413.923 2.189 0 1 HEAF CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1 95900725 ZQPIRYHZQRYESG-UKHYVGRKSA-N 417.506 2.223 0 1 HEAF COc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cn(C)cn3)cc2)c1 100106909 XDLMOPWMJRPDTO-VTYHHJSWSA-N 424.526 2.224 0 1 HEAF O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)[nH]2)nc2ccc(N3CCOCC3)cn12 102410555 XEYPVNLDIUAZEN-UHFFFAOYSA-N 421.432 2.357 0 1 HEAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2c(S)nc(S)nc2[nH]1 586965831 YZSBGYTVZFQOGR-UHFFFAOYSA-N 419.565 2.387 0 1 HEAF N=c1[nH]c2nc([C@H](N)Cc3ccc(I)cc3)nc-2c(Cl)[nH]1 587183331 CMOFORLCUOEXSE-MRVPVSSYSA-N 414.638 2.218 0 1 HEAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cccc(Br)c2N)c1OC 587937433 RUWBSTVNGMWFGC-VIFPVBQESA-N 413.224 2.268 0 1 HEAF O=C(NN1[C@@H](C(=O)Nc2ccccc2)C[C@@H]1C(=O)Nc1ccccc1)c1ccncc1 653817110 AVENRBJCSWRXQF-WOJBJXKFSA-N 415.453 2.447 0 1 HEAF Cc1nc2c(C)cccn2c1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 1804222 MRNBUTMBGAILQC-ICSRJNTNSA-N 418.497 2.464 0 1 HEAF Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1 7007262 WPHJIEGCOQWOFD-UHFFFAOYSA-N 412.511 2.311 0 1 HEAF COc1cc2nc(N3CCN(C(=O)c4ccc(C=O)cc4)CC3)nc(N)c2cc1OC 13861659 XQKWOIFPSWLDAX-UHFFFAOYSA-N 421.457 2.004 0 1 HEAF C[C@H](COc1ccc2c(c1)NC(=O)CO2)NC[C@H](O)COc1cccc2[nH]ccc12 28346614 WRLALEDDWSKGGQ-CABCVRRESA-N 411.458 2.296 0 1 HEAF O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCNCC1 28570707 AQVXXAKWEQRORX-UHFFFAOYSA-N 411.550 2.179 0 1 HEAF CC(=O)NCC(=O)CN1CCN(CCc2ccc(-c3nc(C)sc3C)cc2)CC1 40913391 PAKUJBQJTWQKID-UHFFFAOYSA-N 414.575 2.292 0 1 HEAF C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccccc1N 82082854 AGXYHQPHBJTQQD-GFCCVEGCSA-N 408.414 2.087 0 1 HEAF CCS(=O)(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2Cc1ccc(F)cc1 95796258 ZAJITYGKPNYIKO-PMACEKPBSA-N 404.507 2.190 0 1 HEAF CO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C(=O)O)c1cccc(O)c1 138759580 SDQFZZGLPYJDFO-IKZAZAHWSA-N 412.479 2.260 0 1 HEAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12 148181202 BSSDEVVKMWHLHG-UHFFFAOYSA-N 405.462 2.201 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/CO 169335479 INGCLLMQGYHZLU-UBPYGXBCSA-N 413.470 2.004 0 1 HEAF O=C1NC(=O)[C@H](Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)N1 210806949 VLKPTFRBXUSPRJ-ZDUSSCGKSA-N 419.422 2.328 0 1 HEAF O=S(=O)(c1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1)N1CCOCC1 587032156 PUYWBCBCPUHIBR-UHFFFAOYSA-N 405.501 2.385 0 1 HEAF OC[C@@H]1[C@H](O)C[C@H](NCC2CCOCC2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356483165 YRACQBCXOWKWCI-XMGTWHOFSA-N 415.509 2.199 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccsc1 61907778 BRNDHVNAKDMDMS-KRWDZBQOSA-N 412.920 2.440 0 3 HEAF O=C1C[C@@H](c2ccccc2)NCCCCN2C[C@@H](CN1)[C@@H]([C@@H](O)c1ccccc1)C2=O 14918921 SHBCCFGHZDXOET-KJBBBAAKSA-N 421.541 2.426 0 1 HEAF CC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)C1 103712628 WBCKWYURXZGXHK-BFYDXBDKSA-N 421.563 2.300 0 1 HEAF N[C@@H]1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cn2)C1 113087259 VKDLWAZJLCBNGK-YPMHNXCESA-N 421.910 2.089 0 1 HEAF N[C@@]12C[C@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2 147737545 LRSRGDFFRBCNPJ-GWNMQOMSSA-N 416.359 2.039 0 1 HEAF COc1ccc(C2CN([C@@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205445521 ZREJPXVTFHAYCJ-AWEZNQCLSA-N 409.490 2.481 0 1 HEAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(Br)nc4[nH]3)c2N)C1 586954491 BVKMGFSGADKKEK-UHFFFAOYSA-N 422.308 2.287 0 1 HEAF Nc1nc(O)c2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2n1 586961285 QXQUUCGZAMIKRL-YUTCNCBUSA-N 414.491 2.335 0 1 HEAF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](N(Cc2ccccn2)Cc2ccccn2)[C@H]1O 2356286859 AMWPEDJIXGXTKY-RZUBCFFCSA-N 412.534 2.160 0 1 HEAF C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356462048 DHZAUUHFNLOXIY-WNGGFERESA-N 418.530 2.328 0 1 HEAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1cnccn1 4546878 ZKAZXAFQLHQSQD-MJGOQNOKSA-N 406.527 2.199 0 1 HEAF C[C@H]1C[C@@H](C)CN(C(=O)CCCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C1 5013112 RWOLTOFELRDWED-GASCZTMLSA-N 407.536 2.134 0 1 HEAF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)C(=O)N1CCOCC1)CC2 29124285 VZYMACLRACHXQF-NRFANRHFSA-N 410.470 2.037 0 1 HEAF COc1ccc2cc([C@H](C)C(=O)OCCOC(=O)CN3CCOCC3)ccc2c1 29318497 FFWGHEZSBSOVRZ-INIZCTEOSA-N 401.459 2.371 0 1 HEAF COc1ccc(CCNc2cc(-c3cccc(S(N)(=O)=O)c3)nc(OC)n2)cc1 66101001 SNQFYTGSLPIDJG-UHFFFAOYSA-N 414.487 2.463 0 1 HEAF O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccsc1-2)N1CCOCC1 112939704 VSMGPYBHOWPQLX-UHFFFAOYSA-N 415.496 2.361 0 1 HEAF Cc1onc2c1C[C@]1(CC2)Cc2ccc(Br)cc2[C@]12N=C(N)N(C)C2=O 201205935 NNUFAJAZXXDMCS-RBUKOAKNSA-N 415.291 2.459 0 1 HEAF CN(C[C@@H]1CCOC1)C(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221409639 FTLGOUHOPZZWES-HNNXBMFYSA-N 409.490 2.012 0 1 HEAF COc1ccc(OC)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3C[C@H]2C)c1 473136287 PKCIDVKFRWIGAL-CYBMUJFWSA-N 422.503 2.242 0 1 HEAF CN(c1ccc(S(N)(=O)=O)cc1)c1nc(-c2ccc(O)c(C(N)=O)c2)cs1 1772606389 AVPQPDLAQHUNMT-UHFFFAOYSA-N 404.473 2.030 0 1 HEAF CNC(=O)C[C@@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1772652993 PLOQCPGEMKIJBX-CYBMUJFWSA-N 415.833 2.215 0 1 HEAF COc1ccc(-c2nc(SCc3cccnc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9382395 NWVMMZIVSCJDMO-UHFFFAOYSA-N 421.482 2.390 0 1 HEAF CC[C@@H]1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@@H](CO)C(=O)OC 13308290 YEEKWMLONOHGDC-QQLXZEJQSA-N 400.475 2.348 0 1 HEAF biogenic C=C(C)C(=O)O[C@@H]1C[C@@H](C)C2=CC(=O)[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 15158951 QGSLMVGRLUHZPH-GKABBXAVSA-N 402.399 2.056 0 1 HEAF biogenic COc1cc([C@H]2OC[C@]3(O)[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O 15217828 IIWORNRJBHZPOA-PJBPFLDMSA-N 404.415 2.314 0 1 HEAF O=C(COc1ccccc1)O[C@@H]1CCCC[C@H]1n1cc(CN2CCOCC2)nn1 73198322 RXOPGGXIRWDCFO-WOJBJXKFSA-N 400.479 2.216 0 1 HEAF C[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N[C@@H]1CCCCNC1=O 82082926 BDZHPBQSBDUVDC-BXUZGUMPSA-N 420.922 2.367 0 1 HEAF NCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086035 TXQOSTHCWWMPKN-MRXNPFEDSA-N 415.471 2.220 0 1 HEAF NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Br)cc2)cc1 95589032 GLKLAUDPKPNXRN-UHFFFAOYSA-N 408.277 2.442 0 1 HEAF CCC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3F)C[C@@H]21 95893902 DFZIWMRRJCFXMF-SQGPQFPESA-N 404.463 2.100 0 1 HEAF O=C(N[C@H]1CC[C@H](CCn2cc(C3CCCCC3)nn2)O[C@@H]1CO)c1cccnc1 95904135 TZMHVFDOGYXSSH-SVFBPWRDSA-N 413.522 2.449 0 1 HEAF CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccc(O)cc1 100755735 CUOXOXVKZMANOK-YTPBDDHRSA-N 418.490 2.110 0 1 HEAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(F)c4)c3)nc2n(CC)c1=O 115154877 IAFJJWGGCXRXTJ-UHFFFAOYSA-N 420.448 2.371 0 1 HEAF Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4CCC4)c3n2)c1=O 169704292 KKQVKLFNDUPHNK-QGZVFWFLSA-N 410.453 2.191 0 1 HEAF CC(C)N1CCN(C(=O)OC2CCN(c3ccc(N4CCCC4=O)cn3)CC2)CC1 223518658 WOJQZPNHUXTCJS-UHFFFAOYSA-N 415.538 2.340 0 1 HEAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(Br)nc2[nH]1 587227038 INSGLECFABJSGP-UHFFFAOYSA-N 418.251 2.263 0 1 HEAF Nc1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c2ccccc2n1 587253534 KGVDBCQVZPWJBM-UHFFFAOYSA-N 409.471 2.381 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCCO3)CC(=O)c2cc(C)cc(N)c2O1 587406940 FZIJAADMTQJRQG-JOCHJYFZSA-N 411.410 2.341 0 1 HEAF CCOC(=O)[C@@]1(c2cnn(CC)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962624609 AIYSRTFWFVRTBI-XZOQPEGZSA-N 422.485 2.357 0 1 HEAF Cc1cccc(OC[C@@H]2C[C@H](NC(=O)c3c(-c4ccccc4)noc3C)[C@H](O)[C@@H]2O)n1 2356290512 VMQCIFRFTSSWNM-QPAOKJHLSA-N 423.469 2.273 0 1 HEAF CC(C)CN1C(=S)N(Cc2cn(C)c3ccccc23)[C@@H]2[C@H]3OC(=O)[C@@H](C[C@H]3O)[C@H]21 2356317930 BDZPTKMVKLFXQH-VRCPBSEVSA-N 413.543 2.280 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C 3983975 PLBHSZGDDKCEHR-QPBSJWDNSA-N 416.514 2.374 0 1 HEAF COc1cc([C@@H]2Oc3c(OC)cc4oc(=O)ccc4c3O[C@H]2CO)cc(OC)c1O 13310316 ITFXDKZROOJSKV-LPHOPBHVSA-N 416.382 2.398 0 1 HEAF biogenic O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(C(F)(F)F)cc1 13651445 PQSMPCNHSATSDO-QGZVFWFLSA-N 410.373 2.152 0 1 HEAF CNc1nc2[nH]c(-c3cccc(CNC(=O)c4cnccn4)n3)cc2c2c1ncn2C 73158429 OZSNGFXNUCDTGS-UHFFFAOYSA-N 413.445 2.273 0 1 HEAF CCCN1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)NCC)[C@@H]2CO 95881011 PHPRYCIDGUIIQB-DBOLQNLKSA-N 413.493 2.164 0 1 HEAF CCOc1ccc(NC(=O)C(=O)CC(=O)c2c(C)n(O)c3ccccc3[n+]2=O)cc1 138311305 MVYBAXOUPWHQIR-UHFFFAOYSA-O 410.406 2.281 0 1 HEAF Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@@H](C(F)(F)F)C4)ccc23)cn1 221600212 PUIAIYDBFPDZPF-GOSISDBHSA-N 419.407 2.497 0 1 HEAF CC[C@H](O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261099318 FYSQMYZWYIPETJ-BJLQDIEVSA-N 417.550 2.373 0 1 HEAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CCC(Cn1cncn1)=C2CCC1=CCOC1=O 653699626 SQPNYXKJWFGEGA-MXNKGDRCSA-N 401.507 2.408 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CCN(Cc3ccccc3)C[C@@H]1C(=O)O)NCC2 962926379 BWRIQLNBGPYRQB-QPPBQGQZSA-N 407.514 2.336 0 1 HEAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)c1cccc(NS(=O)(=O)C4CC4)c1)[C@@H](C3)C2 1772613984 PMYMXNYUHHCSPW-WZJOLTKOSA-N 417.531 2.001 0 1 HEAF COc1cc([C@H]2c3cc4c(cc3CCN2CCO)OCCO4)cc(OC)c1OC 1857630023 YCLWBEKJKYDLRH-NRFANRHFSA-N 401.459 2.423 0 1 HEAF CCCS(=O)(=O)N[C@@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(C(C)C)cc3)CO[C@@H]21 2356543918 VZFKJEFBJHQNCM-BRSBDYLESA-N 412.508 2.223 0 1 HEAF CCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc(=O)c2c(=O)oc(Cl)cc2o1 6403478 CVXPNZDLTOVMQP-NSHDSACASA-N 406.778 2.087 0 1 HEAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1 13558697 REMBPXUMWHBHEX-MYKUNDNFSA-N 421.545 2.323 0 1 HEAF CO[C@@H](CC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 26186627 WVBBATQVSFCJAV-SFHVURJKSA-N 417.506 2.298 0 1 HEAF C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)CF 26272137 RYABQRLJLIHDIP-KSSFIOAISA-N 402.422 2.273 0 1 HEAF in-vivo O=C(C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1)C1CCCCC1 26949450 QZYBFLXUPZCUHM-WOJBJXKFSA-N 400.519 2.237 0 1 HEAF CCNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1 28704879 SIBAWLCRNLFUQK-UHFFFAOYSA-N 417.897 2.362 0 1 HEAF Cn1c(C(=O)NCCCc2c[nH]c(N)n2)cc(Br)c1Br 40878380 QFGSTEHTCAROLJ-UHFFFAOYSA-N 405.094 2.218 0 1 HEAF O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCN3CCNCC3)cc(O)c12 45496546 MTPJRILQRKATEQ-UHFFFAOYSA-N 424.453 2.221 0 1 HEAF Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N)ccc3OC(F)(F)F)ncc1CC2 64526467 NCDFJOWBEBTLBV-UHFFFAOYSA-N 419.367 2.299 0 1 HEAF COC[C@@H](C)Nc1nc(-c2ccc(N3CCOCC3)cc2)cc2c1C(=O)N(C)CN2 115625153 BKGHHGOBOXVDFE-OAHLLOKOSA-N 411.506 2.487 0 1 HEAF C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)cc1 201146555 JRUXUDTVKCKVFG-GFCCVEGCSA-N 414.849 2.450 0 1 HEAF CC(C)Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cnc1N 221217420 QDFUJSRZFNXIAX-KMZOKZLKSA-N 408.506 2.484 0 1 HEAF COc1cc2nc(N3CCCN(C)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 299879482 KTDAOQZDVKEOST-OAHLLOKOSA-N 401.511 2.380 0 1 HEAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(C(=O)OC)c(OC)c3[nH]2)cc1 586946511 LPWHFQZGXXGAHG-UHFFFAOYSA-N 403.460 2.051 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2 587409107 PMVLFAOTWQPELQ-UWGQAIRJSA-N 405.447 2.311 0 1 HEAF O=C1C[C@]2(N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccc(O)cc2O1 962646712 XAZSTLZDNJSVRU-SGTLLEGYSA-N 409.316 2.442 0 1 HEAF CC(C)(C)OC(=O)N1CC2(C1)[C@@]1(CCS2(=O)=O)NCCc2cccc(Cl)c21 963389615 COHCQRAGAAAEDA-IBGZPJMESA-N 412.939 2.489 0 1 HEAF Cc1cc(-c2nc3cnc(N4CCOCC4)nc3n2Cc2ccccc2)cn(C)c1=O 1772597703 DWZRYENBYKTVDJ-UHFFFAOYSA-N 416.485 2.385 0 1 HEAF C[C@@H]1CN(C(=O)CN2C(=O)S/C(=C\c3nc4ccccc4n3C)C2=O)C[C@@H](C)O1 1772625694 HRDQXGDZMUMQMM-DKMDKWEQSA-N 414.487 2.245 0 1 HEAF COc1ccccc1NC(=O)NC[C@@H]1O[C@H](Cc2cc(CN(C)C)on2)CC[C@H]1O 2356287148 CZEWPHYGYVFATA-CVAIRZPRSA-N 418.494 2.018 0 1 HEAF COCCN(Cc1cc2cc3c(cc2n2nnnc12)OCO3)C(=O)c1ccccc1F 4411600 RUTHWNZWJDAQHN-UHFFFAOYSA-N 423.404 2.434 0 3 HEAF O=C(CCc1ccccc1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12 27558283 PCARITKDGLENBQ-UHFFFAOYSA-N 402.248 2.228 0 1 HEAF C[C@@H]1O[C@@H](CNO)C(=S)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@@H]1C 28713812 WRTVMPQUJJYFOB-IGCXYCKISA-N 423.516 2.347 0 1 HEAF investigational Cc1ccc(C)c(N2CCN([C@@H]3CN(C(=O)NCCc4ccccc4)C[C@H]3O)CC2)c1 96913773 URLODKLIBLCOQO-DNQXCXABSA-N 422.573 2.423 0 1 HEAF CC1(c2nc(N3CCOCC3)ncc2C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)CC1 101550116 YKOIHNGPJULCAM-KCZFBLKDSA-N 412.534 2.034 0 1 HEAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N)CC3)c1 167734661 MDJYSAAOZSBRQK-RTWAWAEBSA-N 410.543 2.498 0 1 HEAF CN1CCN(c2ccc(-c3cncc(-c4ccc(S(N)(=O)=O)cc4)n3)cc2)CC1 299819250 BHMGXOXVTQFMPU-UHFFFAOYSA-N 409.515 2.210 0 1 HEAF COc1c(I)cc(S(=O)(=O)N(C)C)c2ccc(C)nc12 299838625 NETMRDODVZKUMP-UHFFFAOYSA-N 406.245 2.407 0 1 HEAF CCC(=O)Nc1cccc(Oc2nc(N=c3cc[nH][nH]3)cc(N3CCN(C)CC3)n2)c1 473108791 OMPWDOPFNFAZHH-UHFFFAOYSA-N 422.493 2.258 0 1 HEAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(OCCN(C)C)cc3[nH]2)cc1 586945716 ANBMREGSICXGIY-UHFFFAOYSA-N 402.520 2.197 0 1 HEAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(S(=O)(=O)N(C)C)cn2)N1 587840641 LZPODNCEDLGODT-VFZGTOFNSA-N 417.304 2.063 0 1 HEAF C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)C1 15962836 KZNPIIFTROGJEU-QWFCFKBJSA-N 407.580 2.280 0 3 HEAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)Cc2ccccc2)c1 61897849 ANPWPNFPIPOGAX-JOCHJYFZSA-N 414.527 2.483 0 3 HEAF CC(C)(C)[S@](=O)N1Cc2cc(=O)n(Cc3ccccc3)c(CCO)c2[C@@H]1CCO 61943259 YURADTUMZWGEMQ-ADXZGYQBSA-N 418.559 2.133 0 3 HEAF COCCN(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C 7097053 HPBJPNCLUNRPEB-UHFFFAOYSA-N 415.446 2.493 0 1 HEAF biogenic CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12 28820722 OPZDQVDVMCTOPA-UHFFFAOYSA-N 413.475 2.394 0 1 HEAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCn4nccn4)cc[nH]c3=O)nc12 28893875 LRXPUXSXEGNBSG-UHFFFAOYSA-N 401.434 2.116 0 1 HEAF Oc1ccc(OC[C@@H](O)CNC2CCN(c3ncnc4ccsc34)CC2)cc1 64539946 MJAPJSPPUBJLHZ-INIZCTEOSA-N 400.504 2.395 0 1 HEAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2cccc(Br)c2)N1 95582461 JGBVIHLBVLJFBF-UWVGGRQHSA-N 422.220 2.249 0 1 HEAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccno3)ccc2OC[C@H](C)NC[C@@H]1C 95688216 GXYSNJVSCGSMHJ-CKFHNAJUSA-N 416.478 2.021 0 1 HEAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95907373 WYRJXAPHTBDTBN-SXLOBPIMSA-N 424.563 2.021 0 1 HEAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2CCC[C@H](C(=O)O)O2)C=C[C@H]3[C@H]1C5 100942852 YTPAEHLZZISJOD-LQEBHTHCSA-N 413.470 2.202 0 1 HEAF CO[C@@H]1CN(C[C@@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 149591725 VPYTYXYRVSIIIX-FOIQADDNSA-N 424.469 2.484 0 1 HEAF O=C(N[C@H]1COC2(CCNCC2)C1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 166931635 TUPHMYBNINVORG-HXUWFJFHSA-N 421.501 2.270 0 1 HEAF CC1(C)[C@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccc(O)cc1 169289919 CUOXOXVKZMANOK-RJZNEUMWSA-N 418.490 2.110 0 1 HEAF C[C@H](CNC(=O)c1ccc(F)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 299823312 DKSJPFQWAQFICF-QGZVFWFLSA-N 410.493 2.373 0 1 HEAF CCC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 299833145 OMMKYFCLDGFEKI-UHFFFAOYSA-N 410.499 2.270 0 1 HEAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(N)(=O)=O)(C(F)(F)F)N1 587708151 ZMNNVTMEIWDNLO-KBUNVGBDSA-N 405.211 2.169 0 1 HEAF O=C1COc2cc(S(=O)(=O)Nc3ncns3)ccc2N1Cc1ccccc1 1772635244 ZLQDTAHLXHGBGM-UHFFFAOYSA-N 402.457 2.265 0 1 HEAF Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(O)C6(CC6)C5)ccc4n3)cc(C)c2n1 1857544497 QDCCRWMQPQCJSO-UHFFFAOYSA-N 417.473 2.065 0 1 HEAF COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCC3)c2=O)c(OC)c1 4099254 HSBQLXCFWKXHKW-UHFFFAOYSA-N 423.469 2.228 0 3 HEAF COC(=O)c1ccc(CN2CCC[C@H](C(=O)Nc3cccc(-n4cnnn4)c3)C2)cc1 15065494 DCWSRBKAKFWBBE-SFHVURJKSA-N 420.473 2.300 0 3 HEAF CC(=O)NC[C@@H]1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 11525237 DJYUOQWBJWWJSV-HXUWFJFHSA-N 423.469 2.012 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@H]1C[C@]2(C)[C@@H]3[C@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O 14681004 SWVWDNGFQHDELB-GCTIBOKJSA-N 418.486 2.028 0 1 HEAF endogenous,in-man O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)Nc1ccccc1 95886429 YYMKUGJQOKZIHH-MBDNFAEBSA-N 424.497 2.465 0 1 HEAF CCOC(=O)CN1CCC(CNC(=O)c2n[nH]c3ccc(Br)cc23)CC1 221890385 JJBQVDVMCUBMQW-UHFFFAOYSA-N 423.311 2.330 0 1 HEAF COc1ccccc1N1CCN(C(=O)CN2C(=O)C[C@@](C)(c3ccccc3)C2=O)CC1 473082969 ALECTYATFKFFHR-DEOSSOPVSA-N 421.497 2.061 0 1 HEAF CC1=C([C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)CN2NC=NC2=N1 962666137 MGEPIGILNVTZNE-YADHBBJMSA-N 404.474 2.041 0 1 HEAF COC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1[C@H]1NCCc2ccc(O)cc21 963329647 QESSFQWLXKPHGR-SFHVURJKSA-N 400.456 2.299 0 1 HEAF COC(=O)[C@H](C)N[P@](=O)(C/C=C/Cn1cc(C)c(O)nc1=O)Oc1ccccc1 1857639581 GQBLPCUTJCFKDS-QJUWSGFNSA-N 421.390 2.237 0 1 HEAF CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(S(C)(=O)=O)c3)cc21 14954296 VIAPJVVBYJBPKJ-UHFFFAOYSA-N 400.420 2.279 0 1 HEAF COc1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCOCC1)S2 20724140 PTWKYNZGTVPGOS-OAQYLSRUSA-N 413.499 2.328 0 1 HEAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnco1)C2 28261354 MEKOUVPKBHSJPF-HZWXOHOUSA-N 407.470 2.466 0 1 HEAF COCCNC(=O)c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40913364 FSBQOFVRWDUTSZ-UHFFFAOYSA-N 423.404 2.492 0 1 HEAF O=C(NCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(Cl)c1 45370609 HTTAUNRQQRVPQI-GVDBMIGSSA-N 408.907 2.103 0 1 HEAF O=C(Cc1ccncc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95871405 CKNHNVYPMBZMRZ-WRALFONMSA-N 417.509 2.389 0 1 HEAF CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1 116825159 SEGXJUXXZMKYLL-KXBFYZLASA-N 421.480 2.218 0 1 HEAF N[C@H]1CCCN(c2ccncc2Nc2nnc3ccc(-c4ncccc4F)nn23)C1 142902803 HUQIGUWVDJPJBU-ZDUSSCGKSA-N 405.441 2.392 0 1 HEAF NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc([C@@H]2CCCO2)cc1 143877762 YSHYBMWKTMZFDP-KRWDZBQOSA-N 410.517 2.170 0 1 HEAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCC(F)=C(C)C)C[C@H]3C[C@H]32)c2cnccc12 206558856 KOQAILGCSAZCJT-XYPHTWIQSA-N 413.453 2.003 0 1 HEAF Cc1cn([C@@H]2CC(=O)[C@H](CO[P@@]3(=O)OCc4cccc(C)c4O3)O2)c(=O)nc1O 261149024 ONALVGWIDXJMBJ-LBHNULEISA-N 422.330 2.156 0 1 HEAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(O)CCOCC3)[nH]c2c1 586913855 QYTGRMHXTYYJFY-UHFFFAOYSA-N 403.460 2.370 0 1 HEAF CCn1cc([C@]2(C(=O)O)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cn1 962929866 VCFOGVXFGSBSDJ-UGKGYDQZSA-N 423.425 2.328 0 1 HEAF CC1(C(=O)N2CC[C@H](n3cc(-c4ccc5c(c4)OCO5)c4c(N)ncnc43)C2)COC1 1857560061 WBAGUFWODRVSLR-AWEZNQCLSA-N 421.457 2.219 0 1 HEAF CN(C)CCNC(=O)C(=O)Nc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12 13761237 RFHTWSDKKJXCCZ-UHFFFAOYSA-N 412.877 2.465 0 1 HEAF O=C(NC1CCCCC1)NC1CCN(C[C@H](O)[C@@H]2COc3ccccc3O2)CC1 27899409 CXHBEVLTXNWTSZ-RXVVDRJESA-N 403.523 2.284 0 1 HEAF NCCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 29329708 DQYBJEKCESHZJO-RBBKRZOGSA-N 422.529 2.395 0 1 HEAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cnn(C)c21 34375549 BVXSSUWSPSIZKA-UHFFFAOYSA-N 415.475 2.048 0 1 HEAF CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(C)nc2ccccc21 45364540 LSXWIQFJOMCJEJ-FQEVSTJZSA-N 420.513 2.349 0 1 HEAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](C(C)C)N2 82206894 WJZRAWLFRAGDOF-MRXNPFEDSA-N 418.469 2.013 0 1 HEAF Cc1ncsc1CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](C)CN2 82224479 SETMZXBDXNHVRC-LBPRGKRZSA-N 413.503 2.322 0 1 HEAF COc1ccc([C@@H](C)NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1OC 95581653 IYQIOQXDNPZMSK-CQSZACIVSA-N 424.505 2.150 0 1 HEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)OC)O[C@H]1CO2 95891527 KAKILINRJJYICQ-ZVZYQTTQSA-N 404.463 2.369 0 1 HEAF O=C(C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(F)cc1 95903404 IHBMFOVJFIORJJ-UFYCRDLUSA-N 421.513 2.372 0 1 HEAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccccc3)[C@H]2N1CC 100141602 LXPSWWQOEUEESN-RLKXLNHUSA-N 407.514 2.181 0 1 HEAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cc(Cl)c(F)c(Cl)c1 115071167 WSXKHNNQVWERSI-UHFFFAOYSA-N 401.225 2.234 0 1 HEAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)[C@H]1O 587609626 OKLNXZSIFWUZAH-JWNTYJGQSA-N 402.358 2.376 0 1 HEAF Oc1nc(N2C[C@H]3C[C@H]2CN3)nc(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 1772633225 LDSMFMWFNBFZIQ-ZACQAIPSSA-N 417.517 2.112 0 1 HEAF NC[C@H](CCCCNC(=O)c1c(O)cccc1F)NC(=O)c1c(O)cccc1F 1857541132 BNNGQVOXTLQVHE-LBPRGKRZSA-N 407.417 2.033 0 1 HEAF CN1CCN(c2ccnc(Nc3ccc(OCCCN4CCOCC4)cc3)n2)CC1 1857541375 LXXHQRVNLDADDL-UHFFFAOYSA-N 412.538 2.073 0 1 HEAF Cc1cc(=Nc2cc(N3CCN(C)CC3)nc(=Nc3ccc(F)c(Cl)c3)[nH]2)[nH][n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c3cccc(NC(=O)/C=C/C)c3)=NO2)C[C@@H]1C(N)=O 13478752 JCIOSBJKCANRAO-ZFUFIRGOSA-N 422.485 2.283 0 3 HEAF Cc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 6167851 LNUBQOFWFSORMC-APWZRJJASA-N 402.539 2.050 0 1 HEAF biogenic CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1 66251300 QMPOXUWXLXEAHD-MRXNPFEDSA-N 417.453 2.238 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3[C@H](O)[C@@H](CO)[C@]12O 85598475 JUUSWGGXNLLISZ-XUCZPFGZSA-N 420.502 2.108 0 1 HEAF O=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1cccc(F)c1 95784196 VAXFZTALQYASHC-GOSISDBHSA-N 408.495 2.140 0 1 HEAF CC1CCN(C(=O)[C@@H](CCn2cccc2C#N)NS(=O)(=O)c2ccccc2)CC1 115172688 UWIFNZPQBKJFLK-HXUWFJFHSA-N 414.531 2.355 0 1 HEAF CC(C)[C@@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 165183743 LYGAZBUPOLXLRE-QZTJIDSGSA-N 412.469 2.352 0 1 HEAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2CCC[C@@H](C(=O)O)O2)C=C[C@H]3[C@H]1C5 169368556 YTPAEHLZZISJOD-JXWRHHEJSA-N 413.470 2.202 0 1 HEAF NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 474604827 FHBNALWMHNMNKL-UHFFFAOYSA-N 410.883 2.276 0 1 HEAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(Br)c(F)c2[nH]1 586940268 YLKWOPRKHGLXQI-ZETCQYMHSA-N 402.249 2.238 0 1 HEAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)cc2N1 587122332 BVKROAYJZWOMHF-JVXZTZIISA-N 400.386 2.381 0 1 HEAF O=C(NCc1ncccc1CO)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857591691 WMEIHJIEOASXHA-UHFFFAOYSA-N 422.514 2.169 0 1 HEAF CN1C[C@H](CN[C@@H]2CN3CCN4CCC[C@@H]4[C@H]3O2)C=C2c3cccc4[nH]cc(c34)C[C@@H]21 2356347972 UDPQLCFGLBGHDF-UCOKCDEPSA-N 419.573 2.090 0 1 HEAF CS[C@@H]1C(=O)N(C)[C@](Cc2ccc(OC=C[C@@H](C)CO)cc2)(SC)C(=O)N1C 2356508239 SNTQEJOLEWMJOL-LXGCGDOSSA-N 424.588 2.429 0 1 HEAF COc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1OC 4931366 CKPOAHOIEHQTFD-UHFFFAOYSA-N 415.465 2.439 0 3 HEAF C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1C(=O)O)C(F)(F)F 13760192 GBCSAZXQCWVPOE-INIZCTEOSA-N 417.361 2.469 0 1 HEAF NC(=O)CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818252 XAXUXVNWAUEYTR-GFCCVEGCSA-N 402.863 2.056 0 1 HEAF O=c1cc(-c2ccc(OCCOCCOCCO)cc2)oc2cc(O)cc(O)c12 40810726 ASSAGTJITAGPQH-UHFFFAOYSA-N 402.399 2.276 0 1 HEAF CNC(=O)CN1c2ccccc2N(C2CCN(C3CCCCCC3)CC2)S1(=O)=O 49032399 RNFVATSQPZCTFL-UHFFFAOYSA-N 420.579 2.491 0 1 HEAF CNCC(=O)Oc1c(C)c(C)c2c(c1C)C[C@H](CCn1ccc(=O)c(O)c1C)O2 84525205 DPHKKJXOKIQXSV-INIZCTEOSA-N 400.475 2.306 0 1 HEAF Cc1cc(=O)oc2cc(OCc3nnc(SCCN4CCOCC4)o3)ccc12 95574465 AXDRUSRNKPDFCN-UHFFFAOYSA-N 403.460 2.488 0 1 HEAF CCOC(=O)O[C@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@H]1OC(=O)OCC)[C@@H]34 169344557 UNMJGBBNAXNDJT-IZPLOLCNSA-N 424.494 2.175 0 1 HEAF N#Cc1cc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)ccc1OCC(=O)O 202708684 FTPUHQGNNRJYDT-SFHVURJKSA-N 420.425 2.308 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)C2=CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238733664 SJEZOQSJEBVTFX-NTTKRMGMSA-N 418.442 2.382 0 1 HEAF COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](OC)CC1 299821366 LFOUNMWLSVHIGS-JOCQHMNTSA-N 402.451 2.367 0 1 HEAF COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cn4)C3)o2)cc1 653736135 PIRXZWFDHICBJD-UHFFFAOYSA-N 409.446 2.105 0 1 HEAF NCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O 1911571584 XJFLWMIJXFPOAX-UHFFFAOYSA-N 414.550 2.300 0 1 HEAF O=c1c2cc(Br)c(Cl)cc2ncn1C[C@]1(O)C[C@H]2NCCC[C@H]2O1 2356438071 QXDBONVVXKCYJW-FMKPAKJESA-N 414.687 2.042 0 1 HEAF CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccccc1Br 61931150 DYFQNZCRHOVVKV-ZDUSSCGKSA-N 408.339 2.259 0 3 HEAF CSc1ccc(CNS(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)cc1 2464911 GFJCABMXZSCGOL-UHFFFAOYSA-N 404.469 2.427 0 1 HEAF COc1ccccc1CC(=O)N1CCc2c(cnc(C)c2CNC(=O)[C@H]2CCCO2)C1 12247245 ZLDLGBHJSOVMEV-JOCHJYFZSA-N 423.513 2.321 0 1 HEAF COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H](NC(=O)CF)c1cc(=O)c(OC)ccc12 27714633 UWCMNTODWNKSOD-UQASEVPWSA-N 419.449 2.304 0 1 HEAF COc1ccc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2 38460247 CMGVRLPXTCGYEI-UHFFFAOYSA-N 416.445 2.341 0 1 HEAF Nc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2N)cc1 38653257 SYRBZUQRQPSKJY-MAUKXSAKSA-N 423.448 2.082 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 40719881 QKTYVMYSLMOANV-YVLHREHFSA-N 416.514 2.374 0 1 HEAF CC(C)N(c1ccc(S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O 95573252 DCXCVBVMVNDFLB-UHFFFAOYSA-N 411.501 2.465 0 1 HEAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)NC(C)C)CC(=O)N4[C@H]3CO)cc2)cc1 95795655 SYHUBDPEGZLAKX-GIWBLDEGSA-N 423.513 2.451 0 1 HEAF CC(C)Nc1nc(-c2ccc(N(C)C)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115625230 VWEMDYKEYRBCLU-UHFFFAOYSA-N 415.519 2.285 0 1 HEAF O=C1CCc2cc3nc(CNS(=O)(=O)c4ccc(F)c(F)c4F)[nH]c3cc2N1 587135971 UCXSWEFPCKULQY-UHFFFAOYSA-N 410.377 2.343 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC1)O2 587411105 XRYFUOKMLHQNTR-UHFFFAOYSA-N 404.492 2.106 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)n(C)c(=O)n(C)c2=O)N1 587703088 FRFWRLDKPBLDIW-CPFSXVBKSA-N 416.678 2.263 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC(N)=O)c1ccccc12 587766121 FMJMYCDXENCPJD-GIGQVBGESA-N 418.266 2.198 0 1 HEAF CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(O)ncnc34)c(F)c2)CC1 653901799 QJBUKPZNYPAXGD-UHFFFAOYSA-N 415.450 2.176 0 1 HEAF COC(=O)[C@]1(CC(=O)c2cccnc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962762503 JGAWNJUOMKORRQ-DNVCBOLYSA-N 406.360 2.369 0 1 HEAF CCOC(=O)[C@@H]1CCN[C@@H](NCCOC)[C@@]12NCCc1c(Cl)cc(Cl)cc12 963127040 YTLFZXLQPCEMGV-ZOCIIQOWSA-N 416.349 2.069 0 1 HEAF O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 206065817 PJRDENRWZGUCIE-SCTDSRPQSA-N 415.287 2.260 0 3 HEAF CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccccn3)ccc1O2 2464913 DHECTBLRBQSEHW-UHFFFAOYSA-N 423.469 2.123 0 1 HEAF CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC 13738428 VZPAOLJPGFQEEK-ROUUACIJSA-N 419.522 2.318 0 1 HEAF CC(C)CNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29466438 RJNUOXJFAZMHHN-IBGZPJMESA-N 416.518 2.246 0 1 HEAF Cc1nc2c(S(=O)(=O)c3ccccc3)c(N3CCNCC3)nn2c2c1CCCC2 49089675 UWTGXEFLVAKYPF-UHFFFAOYSA-N 411.531 2.159 0 1 HEAF CCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1ccc3c(c1)OCO3)C2 95666904 YZMFRQRKQKYJAB-UWJYYQICSA-N 408.454 2.007 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccccc2)O[C@H]1CO 95904617 SSQYPZIBUMVVPD-IKGGRYGDSA-N 402.451 2.350 0 1 HEAF COc1ccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 169691418 IQGODOYFXZSWNI-JVPBZIDWSA-N 413.426 2.427 0 1 HEAF Cc1c(C#N)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12 210571087 GATYEAVXRVHZMY-UHFFFAOYSA-N 404.400 2.442 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 299812635 JTPQCIDNMXVPHL-XGGLHHHWSA-N 402.491 2.404 0 1 HEAF NS(=O)(=O)c1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1 587120326 YHJBMRXECCGRBQ-UHFFFAOYSA-N 412.353 2.129 0 1 HEAF COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(C)C)P(=O)(O)O)cc1 653762983 SQRCOVLYHLVMCB-QGZVFWFLSA-N 414.420 2.441 0 1 HEAF CN1C(=O)C[C@@H]2CN[C@@]3(C[C@@H](O)CCN(C(=O)OC(C)(C)C)C3)c3cccc1c32 963038726 YATLWAVXECDMRR-ZCCHDVMBSA-N 401.507 2.327 0 1 HEAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O 2356296437 LYYPTQKUVHNJJN-XKRYSZRTSA-N 412.490 2.208 0 1 HEAF COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@](C)(CO)[C@@H](O)CC[C@@]23C)cc1 2356307610 GUBNZTZZJDEXTI-SZAWYWIZSA-N 405.535 2.248 0 1 HEAF CC(C)[C@@H]1C[C@H](O)[C@@]2(C)[C@@H]([C@@H]1O)[C@@](O)(COC(=O)C=Cc1ccccc1)CC[C@H]2O 2356448097 OQYXNMAUHPTYLJ-WXYXHXKDSA-N 418.530 2.149 0 1 HEAF CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC3CC3)c2c1 2924007 RMSJDJMWBJORNZ-CQSZACIVSA-N 403.504 2.374 0 1 HEAF O=C(Cc1csc2ccccc12)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 3782825 RHPJPGSCVGIPID-CZUORRHYSA-N 408.888 2.379 0 1 HEAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)c3c1c2CCO3 3785086 PGBDPULXVQLIQX-HSZRJFAPSA-N 404.422 2.323 0 1 HEAF O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(C(F)(F)F)cc1 13651444 PQSMPCNHSATSDO-KRWDZBQOSA-N 410.373 2.152 0 1 HEAF COc1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NCc5ccco5)CO[C@@H]34)n2)cc1 25430985 JMHCPBMPNDIFQQ-BQJUDKOJSA-N 408.458 2.482 0 1 HEAF biogenic CCN1CCO[C@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 84708000 NMHTYHFKNNSTEZ-INIZCTEOSA-N 415.321 2.390 0 1 HEAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95798087 SYHUBDPEGZLAKX-QZNHQXDQSA-N 423.513 2.451 0 1 HEAF O=C1CCN(C(=S)SC[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 103264743 NWPNNCSGMCODID-QGZVFWFLSA-N 412.487 2.127 0 1 HEAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ncccn3)CC1)[C@@H]1CC[C@@H]2[C@H]2CC[C@H]21 169365958 PJULOFHLHHETAD-ZPLOVTKXSA-N 423.561 2.046 0 1 HEAF COc1cccc(-c2ocnc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c1 200103023 IBECUBZMFVALSI-UHFFFAOYSA-N 424.417 2.458 0 1 HEAF CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(O)nc(N)nc3[nH]2)s1)C(=O)O 299824459 VQICARSCVQQGJK-ZDUSSCGKSA-N 417.491 2.466 0 1 HEAF CC=C(C)C(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2C[C@H](O)C(C)=C2[C@@H]2OC(=O)[C@H](C)[C@H]12 2356437817 JALLHVCXIZTAFD-RZXMZBDPSA-N 406.475 2.465 0 1 HEAF CC=C1CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@H]1[C@@]4(C(=O)OC)[C@H](OC(C)=O)O2 2356776322 FCGKYGRIKFLOBO-IGAFQBDLSA-N 424.497 2.203 0 1 HEAF CCCCCC[C@H](O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O 27518110 VYUHMYFZWTWSOT-HRKMLGEESA-N 403.560 2.101 0 1 HEAF COC(=O)CCc1ccc(OC[C@@H](O)CNCCc2ccc(OC)c(OC)c2)cc1 29209572 XSZPFAQPQNXBLL-IBGZPJMESA-N 417.502 2.381 0 1 HEAF CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1 29403965 JTPQCIDNMXVPHL-APCQAMRYSA-N 402.491 2.404 0 1 HEAF CC[C@@H](O)C[C@@H]1CC[C@@H](O)[C@@H](C)C(=O)O[C@@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 39162688 HQBGZNNKSCTNKH-JWFKEXIPSA-N 400.512 2.356 0 1 HEAF O=C(O)CC[C@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O 40939669 OOXAJNNUENCPJT-INIZCTEOSA-N 409.398 2.468 0 1 HEAF O=C(CN1CCCCC1)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 53045665 YOPSCUPZKOXNPB-UHFFFAOYSA-N 407.470 2.469 0 1 HEAF O=S(=O)(C1=C(Cl)N[C@H]2SC=CN12)c1cn([C@H]2CCNC2)c2ncccc12 55646901 JLAWXYIPKGMPKY-MGPLVRAMSA-N 409.924 2.117 0 1 HEAF COc1ccc(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cc1OC 84633124 AAKJGXGPYVKGQA-UHFFFAOYSA-N 409.450 2.113 0 1 HEAF in-vitro O=C(C1CCOCC1)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(CCC(F)(F)F)C2 95794791 QOZYLLDTMZLOLU-QZTJIDSGSA-N 412.452 2.407 0 1 HEAF CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95855116 XRGBJGDCXQTJDT-ZGPJWRFFSA-N 407.555 2.284 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4cccc(OC)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)OC 95881003 DKRVZUYENCWTSF-RMVXJAJNSA-N 412.486 2.071 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)O)O[C@@H]1CO2 95889528 HSFDRZMOUIJELO-FRFSOERESA-N 405.451 2.073 0 1 HEAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95903079 WARQVQDGSWZACN-LUFCQUEKSA-N 414.502 2.336 0 1 HEAF CCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1 473155206 QEWMOLWEIFQBSO-SOUVJXGZSA-N 424.295 2.300 0 1 HEAF CCOc1ccccc1[C@@](N)(c1nc2ccc(S(N)(=O)=O)cc2[nH]1)C(F)(F)F 587091959 JWPPZTDYGAABSP-MRXNPFEDSA-N 414.409 2.374 0 1 HEAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587236124 SROXTXWGCCLPNG-GJZGRUSLSA-N 400.460 2.222 0 1 HEAF COC(=O)[C@]1(c2nc(N)sc2Br)CC(=O)c2cc(C)cc(N)c2O1 587413835 PRYQEERIRFNODC-OAHLLOKOSA-N 412.265 2.412 0 1 HEAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587764376 PEFJIYJBBFNROK-MGNBDDOMSA-N 424.270 2.232 0 1 HEAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2cccc(OCCN3CCOCC3)c2)N1 962894030 GZDPBQPDCOJLCE-FPOVZHCZSA-N 400.450 2.225 0 1 HEAF CN1[C@H]2CCN(CC(C)(C)C)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21 2356844475 NVLDSPMLNOJMPS-KAGYGMCKSA-N 412.578 2.275 0 1 HEAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccsc2)c1 61907023 ISZJKNAYWKNGOT-GOSISDBHSA-N 410.492 2.234 0 3 HEAF O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 4238696 KBVJXWNTEXFPTC-UHFFFAOYSA-N 402.433 2.391 0 1 HEAF Nc1ccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cc1 36380753 MVUKTFATUDJIGP-UHFFFAOYSA-N 404.499 2.477 0 1 HEAF CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(N)cc3)c(C(N)=O)c1N2 45388144 MQYXOQQSTUUSIO-UHFFFAOYSA-N 406.490 2.471 0 1 HEAF COc1cc2nc(NC[C@H](O)CO)nc(NCCCc3ccccc3)c2cc1OC 82131687 ZZOZOMFCDLKPNT-INIZCTEOSA-N 412.490 2.457 0 1 HEAF C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95575234 MHSFVICTYLVXTC-BEFAXECRSA-N 416.905 2.329 0 1 HEAF COc1ccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95676097 KHPOILJWMXIQKX-AQNXPRMDSA-N 417.506 2.340 0 1 HEAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1 96282655 AIJWSTPDSILCOZ-KXBFYZLASA-N 407.453 2.164 0 1 HEAF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1Cl)C(F)(F)F 13808735 MWGZGIZAANWRLL-CYBMUJFWSA-N 400.806 2.280 0 1 HEAF CCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1 43103851 WKVPTVMGLXDFTB-OTBWLPETSA-N 416.514 2.036 0 1 HEAF CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(C)CC1 85562885 MUIQEOKJENXWJC-VCOALUCWSA-N 404.503 2.445 0 1 HEAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2 95688486 CNRVBXYBTSVRFK-SXGZJXTBSA-N 419.522 2.388 0 1 HEAF CC1(C)OC(=O)c2c1ccn(-c1ccc(S(=O)(=O)Nc3ccccn3)cc1)c2=O 96909499 UHRRLZHYSOQOMU-UHFFFAOYSA-N 411.439 2.439 0 1 HEAF O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)[C@H]1C(=O)c1ccccc1 100308864 VTXMPPWYYXDANL-RBUKOAKNSA-N 412.511 2.422 0 1 HEAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C[C@H](C)O)n1 143122694 GRQHRYIFFRNJCF-ZDUSSCGKSA-N 418.505 2.088 0 1 HEAF CNC(=O)c1nc(C)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701805 DDNPNYWMXLHCSM-UHFFFAOYSA-N 404.434 2.203 0 1 HEAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3CCNC3)cc2F)cn1 224776223 FFUZRMRLAWBAHA-AWEZNQCLSA-N 413.478 2.172 0 1 HEAF Nc1ncc(-c2nc(N3CCOCC3)c3cccc(N=c4cc[nH]cc4)c3n2)cn1 653716292 RPGKDBMDPGECKN-UHFFFAOYSA-N 400.446 2.066 0 1 HEAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@]21N[C@@H](N)N(CCF)C1=O 1772622843 BGOYJXUHMQTCPV-ZDOCDUNMSA-N 417.525 2.446 0 1 HEAF N[C@@H](Cc1cccc(O)c1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 1857644199 RRFAEXHCCAOZPB-SGDFGNNZSA-N 411.546 2.194 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)NCc2ccccc2)CC[C@@]1(C)O 2356289045 OROKVWSEWZVETB-QKNQBKEWSA-N 417.531 2.287 0 1 HEAF CN1C[C@@H](NC(=O)C2CC2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356317189 VFNOEKVQKCRSQP-YJBOKZPZSA-N 407.461 2.124 0 1 HEAF COc1ccc(C=CC(=O)O[C@H](C)[C@@H]2CC[C@H]([C@H](O)[C@H]3CC=CC(=O)O3)O2)cc1 2356338209 PRXVDDVCKQCKQP-HGLBQAHSSA-N 402.443 2.420 0 1 HEAF C[C@H](CCC=CC(=O)Nc1ccc(C(=O)O)cc1)O[C@@H]1OC(C)(C)[C@@H](O)C[C@@H]1O 2356849847 PMMZPLVVNHQZFK-LKCJXIOFSA-N 407.463 2.312 0 1 HEAF CO[C@H]1[C@H](OC)[C@H](COCC(C)C)O[C@@H](OCC(=O)O)[C@@H]1OCc1ccccc1 27648805 PIZWMFCAHHZLPW-JOZSIVFUSA-N 412.479 2.101 0 1 HEAF O=C1NC(=O)[C@H](c2cc(Cl)ccc2S(=O)(=O)NCCCc2ccccc2)N1 28224310 GWIFIQIWAVTVNA-INIZCTEOSA-N 407.879 2.132 0 1 HEAF C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101760764 JIRQRODZGVGFKO-VIPLHTEESA-N 405.564 2.177 0 1 HEAF COCCCn1nc(C)c2c(C)cc([C@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21 216066883 RGUHGANMRNNCPX-FXAWDEMLSA-N 413.566 2.303 0 1 HEAF CCc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(OC)cn3)nn(C)c2=O)n(C)n1 221916202 HDLOHRSHMXKKIB-KDOFPFPSSA-N 424.505 2.274 0 1 HEAF C/C=C1/CN2CC[C@@]34c5ccccc5N(C)[C@@]23[C@H]2C[C@@H]1[C@]4(C(=O)OC)[C@@H](OC(C)=O)O2 238734888 FCGKYGRIKFLOBO-LZWSQBQUSA-N 424.497 2.203 0 1 HEAF COC(=O)[C@@H](N[P@](=O)(Oc1ccccc1)O[C@@H]1C[C@H](O)[C@@H](CO)C1)C(C)C 299855854 GUXGLAGWAMCAEY-WUPWWNTRSA-N 401.396 2.109 0 1 HEAF CC(C)[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@H]1C[C@@]2(C)CC[C@H]1C2(C)C 473136957 VRXVYEBSAQCPLH-CLJZWUSWSA-N 424.586 2.223 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1)O2 587408099 FGRJXDXMYXJZLD-YUNKPMOVSA-N 418.471 2.209 0 1 HEAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CC[C@@H]3CN[C@H](C(=O)O)[C@@H]3C2)N1 962692502 FHKZZOFNKSQZOK-RFILLRTESA-N 416.371 2.111 0 1 HEAF COC(=O)c1ccc([C@]2(C3CNC3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963231603 NJHPLIBBPLFWLL-XUZZJYLKSA-N 417.465 2.083 0 1 HEAF CC[C@]12CCCN3CC[C@]4(C(=Nc5cc(OC)c(O)cc54)[C@](O)(C(=O)OC)C1)[C@H]32 2356452675 ZDQBRHSZJRTENQ-GBAJDQEWSA-N 400.475 2.297 0 1 HEAF O=C(NCCCN1CCCC1=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 6808410 SQULSXQGDJNRTJ-UHFFFAOYSA-N 404.513 2.445 0 1 HEAF CN(C)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2cc(-c3ccccc3)nn2)cc1 25425397 OUJVZDLQWDUKIN-MLNNCEHLSA-N 419.485 2.148 0 1 HEAF biogenic COc1cc([C@H]2[C@@H](OC(C)=O)C(=O)N2c2ccc3c(c2)OCO3)cc(OC)c1OC 26170398 WHWGELPZKOQGRZ-AZUAARDMSA-N 415.398 2.461 0 1 HEAF NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CN(Cc4ccccc4)C3)cc1-2 66074341 YVSTVPRSHVSLKS-UHFFFAOYSA-N 422.514 2.357 0 1 HEAF N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)Cc1cc(F)c(F)cc1F 84690997 XAXKWKHCLDUGSC-OAHLLOKOSA-N 421.419 2.054 0 1 HEAF O=C(NC[C@@H]1CC[C@H]2[C@H](CN2S(=O)(=O)c2ccccc2)O1)NC1CCCCC1 95869367 UVXADCKSHWGZIN-WDSOQIARSA-N 407.536 2.239 0 1 HEAF CC(=O)N[C@H]1CC[C@@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]1CO 95906528 LQOUMAMZVDSZDN-HRCADAONSA-N 403.401 2.262 0 1 HEAF O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCC1 101550061 MOGKYLROICQRPN-QAQJKIDYSA-N 412.534 2.250 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1 195279556 AJURAEJVSNFUBV-RGCFKVTRSA-N 401.894 2.201 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 255201113 BWCPGWRDUCWIIR-HQZULJRFSA-N 406.519 2.432 0 1 HEAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(O)nc(O)nc2[nH]1 587181679 ZNVBNMOHIWECOA-RXMQYKEDSA-N 400.180 2.203 0 1 HEAF O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCC(C(=O)O)CC3)cc1c2=O 1911584307 DYFMZPVPJQIGOC-UHFFFAOYSA-N 407.401 2.366 0 1 HEAF COCC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)c2ccc(OC)cc2)CC[C@@]1(C)O 2356748838 XBIOUYYXSJHZFD-SFHLNBCPSA-N 418.515 2.226 0 1 HEAF COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1 61921768 KXSIODNMTPRENB-IHMNZUQTSA-N 404.463 2.308 0 3 HEAF COc1cc([C@H](O)[C@@H]2CO2)cc(OC)c1-c1c(OC)cc([C@@H](O)[C@@H]2CO2)cc1OC 13378030 FQTWUNWPYHHEKJ-YHDSQAASSA-N 418.442 2.252 0 1 HEAF biogenic COc1cc(Cn2cnc3c(OC)nc(N)nc32)c(Br)c(OC)c1OC 14974567 JZSHGWXFKPGPOC-UHFFFAOYSA-N 424.255 2.254 0 1 HEAF COc1ccc(CCC(=O)c2c(O)cc(OCC(=O)CC(=O)O)cc2O)cc1O 27428717 UREUBHIAWPKJED-UHFFFAOYSA-N 404.371 2.050 0 1 HEAF CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN 27642333 FXSUUKJYFJRRCW-OAQYLSRUSA-N 420.598 2.225 0 1 HEAF CN(C)CCN(C)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12 53230515 LHFSXNYULOKICX-UHFFFAOYSA-N 416.532 2.170 0 1 HEAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)c2cccnc2)[C@H]3C1)OCO5 84730644 DFZDROPUZGCTRP-QSABTFIQSA-N 406.438 2.446 0 1 HEAF C[C@@H](O)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95575236 MHSFVICTYLVXTC-DNVCBOLYSA-N 416.905 2.329 0 1 HEAF O=C(NC1CCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95866516 BRBDFTGWJNSNLT-XJUOHMSHSA-N 420.513 2.372 0 1 HEAF N=C(N)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@@H]3CCCN32)cc1 111951945 GJYCQHGTXMVIBG-MTQWCTHYSA-N 406.461 2.430 0 1 HEAF CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2 201494491 ILXAWHFQWWTBNG-KRWDZBQOSA-N 407.478 2.236 0 1 HEAF Cn1cc(CNc2cc(OC[C@@H]3C[C@H]3c3nn(C)c4ccccc34)nn(C)c2=O)cn1 217646520 IKXWASVOIIOHNI-DOTOQJQBSA-N 419.489 2.195 0 1 HEAF Nc1ncnc(N2CCN([C@@H](CN3CCC3)c3cccc(F)c3)CC2)c1-c1cn[nH]c1 219103464 WRRZJSQJDSGTQB-IBGZPJMESA-N 422.512 2.157 0 1 HEAF CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C 299813088 FHTCENNRXVNTTJ-JFRXWTBNSA-N 403.475 2.047 0 1 HEAF CN(C)S(=O)(=O)c1cccc2nc(CCNC(=O)OCc3ccccc3)[nH]c12 587228165 KBMGKPSIOUCOCO-UHFFFAOYSA-N 402.476 2.282 0 1 HEAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NCCC(=O)O)cc1)O2 587409673 NNYGBSDNNYSBTP-FQEVSTJZSA-N 418.471 2.211 0 1 HEAF NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1 1857610660 XKTZOOMGVTZBGC-AWEZNQCLSA-N 411.409 2.474 0 1 HEAF COc1cc2c(c(OC)c1OC)C(=O)[C@@H](OC)[C@@H](c1cc(O)c(OC)c(O)c1)O2 2356329794 LVXKHEKTAMSYQI-OXQOHEQNSA-N 406.387 2.464 0 1 HEAF CSc1cccc(CNC(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)c1 14969725 VHFAQGFNXRCAQQ-KRWDZBQOSA-N 403.548 2.276 0 3 HEAF CCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2 13860955 SHWNENMUVQNYBC-RDJZCZTQSA-N 423.579 2.432 0 1 HEAF COc1ccccc1[C@H]1CN(CC(=O)N[C@H]2CCCCNC2=O)Cc2ccccc2O1 39353651 CBVCSYOILMRVAU-SIKLNZKXSA-N 423.513 2.416 0 1 HEAF CC[C@H](O)C[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)/C(=C6\OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 72178149 WXCVDEUJZBRYIT-CZYNPZIOSA-N 403.475 2.060 0 1 HEAF biogenic,in-vitro CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1 95899681 REWDXWDTTIUYLK-MRCYXTNMSA-N 402.491 2.336 0 1 HEAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41CC[C@H](C)O 102040864 CNEADBPJIPHAPD-GAXUPCHJSA-N 403.475 2.060 0 1 HEAF O=C1c2ccccc2[S@](=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 253652052 USADELFLOVXKHA-NDEPHWFRSA-N 419.938 2.211 0 1 HEAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587595268 QPSZYMCNIHFKIE-QNJSMHKSSA-N 412.394 2.465 0 1 HEAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CCC(CN1CCOCC1)=C2CCC1=CCOC1=O 653699633 VBHXPJKMZYTVNQ-DVKRWUGUSA-N 419.562 2.448 0 1 HEAF CS(=O)(=O)N1CCC[C@H]1c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 1772584207 YSLWSENALYBHTH-KRWDZBQOSA-N 401.492 2.071 0 1 HEAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@@H]1C[C@H]3O 2356321028 IMMADCCLTPCOKH-LBYLZQELSA-N 424.578 2.420 0 1 HEAF Cc1ccc(NC(=O)C[S@@](=O)CC(=O)NC[C@@H]2OCCc3ccccc32)c(C)c1 4399869 COPWHUPZHIUNIW-AFJIDDCJSA-N 414.527 2.421 0 3 HEAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN)co1 82074453 RBYXGDNJEPDGLJ-FQEVSTJZSA-N 423.469 2.467 0 1 HEAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95679902 YEVUBWVNNWLLOW-MDOVXXIYSA-N 403.523 2.471 0 1 HEAF CN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)Nc1nccs1)[C@@H]2CO 95879801 XRBFUKSKDZNOQO-YSHGAJCASA-N 422.510 2.204 0 1 HEAF O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)Nc1ccccc1Cl 103261997 YUDQICCVFLQCCW-UHFFFAOYSA-N 409.851 2.472 0 1 HEAF COc1cccc(S(=O)(=O)n2ccc(C(=O)NCc3c(C)cc(N)nc3C)c2)c1 114079293 XBDPGGCIEKUDKJ-UHFFFAOYSA-N 414.487 2.258 0 1 HEAF C[C@@H](c1ccccc1)N(C)c1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205039848 LWJXQRYDKQWFLZ-KPENOIPVSA-N 418.461 2.076 0 1 HEAF CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261104659 HFJVMFBCUWJLFO-IYARVYRRSA-N 422.595 2.027 0 1 HEAF O=C1C[C@@]2(N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccc(O)cc2O1 962646711 XAZSTLZDNJSVRU-KZULUSFZSA-N 409.316 2.442 0 1 HEAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@H]2CNCCO2)cc1F 1772630598 GZWLOGSZDRMFEX-VIFPVBQESA-N 406.892 2.137 0 1 HEAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)c2cnccn2)C1 4546140 CPLWUKDJYFTQKP-MJGOQNOKSA-N 412.490 2.201 0 1 HEAF CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2c(F)cccc2Cl)CC1 28704947 LXXGACVLXZHDDN-UHFFFAOYSA-N 421.860 2.111 0 1 HEAF CNc1nc2cc(-c3cccc(CNS(N)(=O)=O)c3)sc2n2c(C)cnc12 28950767 ZFUNSBXCLHVTOY-UHFFFAOYSA-N 402.505 2.254 0 1 HEAF CC(=O)OCCOCn1nc(C(N)=O)nc1Sc1ccc(C(F)(F)F)cc1 49112360 STJOZKJSWLZJJV-UHFFFAOYSA-N 404.370 2.084 0 1 HEAF O=C(O)[C@H]1C[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872221 XVVZUABAWPODOG-CEXWTWQISA-N 404.422 2.129 0 1 HEAF CN1[C@H]2C3[C@@H]4N(C)[C@@H]5C([C@H]1[C@]5(CO)[C@@H]3c1ccccc1)[C@H](c1ccccc1)[C@@]24CO 101085572 WZSQMXOEDSPYOP-JEIMYTDBSA-N 402.538 2.150 0 1 HEAF CC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)C1 103712636 WBCKWYURXZGXHK-INMHGKMJSA-N 421.563 2.300 0 1 HEAF CCNS(=O)(=O)c1cccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)c1 115625584 XXNCMICOWGTNMX-UHFFFAOYSA-N 401.492 2.114 0 1 HEAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@H](O)[C@@H](O)CO)[nH]c12 586892174 UBVIONVXIHFSAJ-DZGCQCFKSA-N 413.327 2.360 0 1 HEAF COc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Cl 586942039 QHPCLPJDZPPPIT-UHFFFAOYSA-N 409.851 2.475 0 1 HEAF COc1cc(Br)c([C@@H](N)c2nc3ccc(C(N)=O)cc3[nH]2)cc1OC 586974937 HFWVWOLBYSIXRE-OAHLLOKOSA-N 405.252 2.490 0 1 HEAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CC[C@@H]3CN[C@@H](C(=O)O)[C@H]3C2)N1 962692498 FHKZZOFNKSQZOK-LMPTXJOBSA-N 416.371 2.111 0 1 HEAF O=C(N[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@H]1O)c1ccc2c(c1)OCCO2 2356286600 HNCQMINSENONOM-OSGQAZFXSA-N 423.387 2.484 0 1 HEAF Cc1ccc2c3c1C[C@H](C)C3=C[C@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@](C)(O)CO)[C@@H]21 2356306493 CXGDQGDDDJIUNV-PUPINHIQSA-N 416.558 2.300 0 1 HEAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@@H]3CCCO3)c21 4078094 YLKCMXRHLZHIQP-ZDUSSCGKSA-N 417.325 2.206 0 3 HEAF CCOC(=O)C1=CN(Cc2cccc(Br)c2)S(=O)(=O)N(C)[C@H]1C 254010551 GAKRRQWEESZLCO-NSHDSACASA-N 403.298 2.277 0 3 HEAF O=C(O)[C@H](O)[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1Cl)C(=O)O 13781072 FSTNIQHDAAZYDX-XUWXXGDYSA-N 423.289 2.499 0 1 HEAF C[C@H](CNC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccccc1 20530384 BDIOFXGPXKXIKQ-OAHLLOKOSA-N 413.499 2.116 0 1 HEAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1C 28638858 UERYIDUXHHBVSI-AOOOYVTPSA-N 406.433 2.424 0 1 HEAF Cc1ccc(NC(=O)C(=O)N[C@H](c2nc(C)c(CO)s2)[C@H]2CCCCN2)c(F)c1 84757999 YUFBTBRRKDOEAT-WBVHZDCISA-N 420.510 2.329 0 1 HEAF C/C=C(/C)C(=O)O[C@H]1C[C@@H](C)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238772215 NPUVRWFJDAPMIA-OFLQVGKZSA-N 420.458 2.462 0 1 HEAF NC(=O)N1CCCc2cc(-c3cncc(-c4ccc(C(=O)NCCO)cc4)c3)cnc21 1772645791 MFRZFBZYQGFWNF-UHFFFAOYSA-N 417.469 2.364 0 1 HEAF O=C(NCc1ncccc1F)c1coc(CCNCc2nc3cccc(F)c3[nH]2)n1 1857561028 CPLSKGIHIAOIET-UHFFFAOYSA-N 412.400 2.486 0 1 HEAF CC1=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23C(=O)C[C@H](O)[C@@H](O)CCC1 2356463209 SFPMHQAHHHIYFM-COSLERLPSA-N 419.562 2.272 0 1 HEAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3cc(OC)cc(=O)o3)[C@H](O)[C@@]2(C)[C@@]1(C)O 2356717119 HITOGNCAEBBQJD-WTGKAQRQSA-N 404.459 2.426 0 1 HEAF CC(C)(C)NC(=O)[C@@H](OC(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccncc1 4092178 IJIZMTCAFHGLFK-KRWDZBQOSA-N 412.425 2.073 0 3 HEAF Cc1cccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)c1 13659691 NGVHHBYYMQEVCX-UHFFFAOYSA-N 402.516 2.435 0 3 HEAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(=O)OC(C)(C)C)CO 5733114 WBDOQUGOLKEWFS-CYYVBXFOSA-N 420.506 2.312 0 1 HEAF COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 6921631 BALNSBXPZMXMJS-GOSISDBHSA-N 409.552 2.144 0 1 HEAF C[C@@H]1C(=O)O[C@@H]2CC(=O)n3ccc(c32)COC(=O)[C@]2(C)CCOC(=O)[C@]2(C)[C@H]1C 14516538 CZKKTPYDOANSIB-OKIZBTMTSA-N 403.431 2.405 0 1 HEAF biogenic CCOc1c(N2CC[C@@](C)(CN)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 40503633 CROIXSFFCYDQAT-NRFANRHFSA-N 418.469 2.330 0 1 HEAF CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1CC1CC1 95880609 MTFKZGZUINSXAT-MPJJRAAHSA-N 411.546 2.268 0 1 HEAF Cn1c(N2CCO[C@H](c3ccc4c(c3)CC(=O)N4)C2)nc(-c2ccncc2F)cc1=O 113089812 LTSQZKMEGXONQA-IBGZPJMESA-N 421.432 2.054 0 1 HEAF O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(NCc3ccco3)ccc1-2 143062925 KEYIADWBIYGSQO-SFHVURJKSA-N 409.442 2.466 0 1 HEAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1OCCN1CCN(c2cccc(Cl)c2)CC1 195106995 KQONSXLQFOLHMD-LTDCPUDJSA-N 401.894 2.201 0 1 HEAF C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2nnc(N)s2)c(F)c1 224779115 YQPGHERDBKHRLQ-SNVBAGLBSA-N 408.480 2.253 0 1 HEAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586921709 LNTJSKJUABAKHF-UHFFFAOYSA-N 409.340 2.461 0 1 HEAF Cc1cnc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)c(F)cn12 1857614196 DFICHQMERPRTQC-QVSURHGTSA-N 410.453 2.024 0 1 HEAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccc(F)cc2)[C@@H](O)[C@@H]1F 1857647774 FBWKFMWZAZEQIE-DDFXLWFNSA-N 411.796 2.014 0 1 HEAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@@H](CO)[C@]12O 2356564950 JUUSWGGXNLLISZ-KYXQDEANSA-N 420.502 2.108 0 1 HEAF CCOC(=O)N1CCC(NC(=O)CSc2cc(=O)n(C)c3ccccc23)CC1 4435785 AAPKHTAYVKCBJS-UHFFFAOYSA-N 403.504 2.368 0 3 HEAF CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(F)F 43069721 ANONTXNDTZLCFJ-OLZOCXBDSA-N 421.410 2.468 0 1 HEAF COc1cc([C@@H]2C3=C(COC3=O)Nc3nc(SC)nc(N)c32)cc(OC)c1OC 71281199 ZAKFAAPBQYCLFJ-GFCCVEGCSA-N 416.459 2.175 0 1 HEAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)cc2F)[C@@H]2CCCCN2)sc1CO 84669618 QOSLGJOEKGFZOZ-GOEBONIOSA-N 424.473 2.160 0 1 HEAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O 95689804 GETIABPODKAIIC-BXTJHSDWSA-N 419.522 2.388 0 1 HEAF O=C(c1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2Cc1cccnc1 95797476 ZCHGCUOFXLVDPP-VXKWHMMOSA-N 400.482 2.332 0 1 HEAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1cccc(F)c1 95906632 NHNXJUORNMSYKZ-AABGKKOBSA-N 413.449 2.338 0 1 HEAF Cc1nc(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)s1 100287541 HLBNCWUHTNBQFH-HOTGVXAUSA-N 403.479 2.412 0 1 HEAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@]1(C)[C@@H](C[C@@H](O)C[C@H]1O)C[C@H]3O 118936748 UYVVLXVBEQAATF-FMJIPNRKSA-N 424.578 2.420 0 1 HEAF endogenous,in-man O=C(c1ccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2c1)N1CCN(CCO)CC1 586917572 HDYGGSYVKKVQSJ-UHFFFAOYSA-N 418.453 2.086 0 1 HEAF CCCc1c(O)ccc2c1O[C@H](c1ccc(S(=O)(=O)NCC(=O)O)cc1)CC2=O 587488863 RVQQAXWOQAFRBL-SFHVURJKSA-N 419.455 2.414 0 1 HEAF COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCCN(C)C 653689394 GDXBQDOFAQJDGL-UHFFFAOYSA-N 420.477 2.024 0 1 HEAF COC(=O)C(=O)C[C@]1(c2cccnc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962761161 GTTDANQWFSAKHH-HNAYVOBHSA-N 406.360 2.103 0 1 HEAF O=C1NCC2(CCOCC2)[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962951000 FWJGAOQFQBOCNO-FQEVSTJZSA-N 410.436 2.479 0 1 HEAF Cc1cccc([C@@]2(C(=O)c3ccc4ncnn4c3)NCCc3nc4ccccn4c32)n1 962987197 VCUWHIXTKALIQE-HSZRJFAPSA-N 409.453 2.353 0 1 HEAF Cc1cnn(-c2ccncc2N2CCC(C(=O)N(CCF)[C@H]3CCOC3)CC2)c1 1857581300 MFHINDAPTQRDCV-SFHVURJKSA-N 401.486 2.379 0 1 HEAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](COC)C2 1857764840 QQIOPQWEJDWBRN-AWEZNQCLSA-N 403.431 2.381 0 1 HEAF CCO[C@@H]1O[C@@H]2O[C@]3(CC[C@]2(O)[C@@H]1O)[C@H](C)C[C@@H]1OC(=O)[C@]2(C)CCC[C@@]3(C)[C@H]12 2356628410 ROLCCWPTXCTWNC-NDFCBJDESA-N 410.507 2.124 0 1 HEAF CCOc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4F)CC3)[nH]c2=O)cc1 4033662 HGKWSHUZVLAXBR-UHFFFAOYSA-N 410.449 2.390 0 1 HEAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCN(c2ccccc2Cl)CC1 4035039 QMTGJEPACBJRHG-VZJWBNGJSA-N 413.905 2.186 0 1 HEAF COc1ccc(Cc2cn(Cc3ccc(O)cc3)c(NC3=NC(=O)NC3=O)n2)cc1 5889186 DUVWQFLGSQEPQQ-UHFFFAOYSA-N 405.414 2.297 0 1 HEAF biogenic CC[C@@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 11592800 TUZYXOIXSAXUGO-VDIXTTFRSA-N 424.534 2.440 0 1 HEAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](O)[C@H]1COC(=O)[C@H]1C2)OCO3 14715046 VLOMFQZOMYZLFI-NJSLBKSFSA-N 414.410 2.487 0 1 HEAF biogenic CCOCCN(CCOCC)[C@H](CCOC)C(=O)Oc1c(OC)cccc1OC 26143686 SMEQMJHEGPNIOK-QGZVFWFLSA-N 413.511 2.389 0 1 HEAF CC(C)n1cnc2c(Nc3cnc4ccccc4c3)nc(N(CCO)CCO)nc21 26642843 JDINMHYJNAAYQB-UHFFFAOYSA-N 407.478 2.490 0 1 HEAF COC(=O)[C@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccccc2)nn1C 45347547 UAXTUZUCBNKQLZ-SFHVURJKSA-N 403.442 2.478 0 1 HEAF O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(OC(F)(F)F)cc1 49803189 VEORNFUWAFVEMC-UHFFFAOYSA-N 409.407 2.121 0 1 HEAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(C(=O)c2cccc(F)c2)C1 95867663 STBWPYRDRIUAJO-SFHVURJKSA-N 409.461 2.356 0 1 HEAF O=C(c1cnccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95871410 WOBVSMYLXYWOKY-QNWVGRARSA-N 418.497 2.245 0 1 HEAF Cc1nn(C)c(Cl)c1CNc1cc(OC[C@H]2C[C@@H]2c2ccn(C)n2)nn(C)c1=O 218479562 PZIDPSKBGKFJEM-OLZOCXBDSA-N 417.901 2.004 0 1 HEAF CC(=O)Nc1ccc(OC[C@H](O)CN[C@@H](C)[C@H](O)c2ccc(O)cc2)c(C(C)=O)c1 253652380 ZVNRWFZHNUAFPR-VCHGGQOGSA-N 416.474 2.005 0 1 HEAF COc1ccc(CN[C@@H]2C[C@H](O)[C@H](CO)[C@@H]2Cc2ccnc(-c3cccnc3)n2)cc1 2356304984 JKFJTWWPPWVLKA-AFXVXQJMSA-N 420.513 2.237 0 1 HEAF CC1=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)CCC(=O)[C@@H](O)CC1 2356334724 MDNVJNHIHGAMFS-RPKRJDIESA-N 417.546 2.338 0 1 HEAF CS[C@H]1C(=O)N(C)[C@@](Cc2ccc(OCC=C(C)CO)cc2)(SC)C(=O)N1C 2356689488 LAPJSFKZTWJPRA-ICSRJNTNSA-N 424.588 2.225 0 1 HEAF CC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2C[C@@H](O)C3=C(COC3=O)[C@]21C)C(C)C 2356720007 NYMWPFSBPAKBJW-JYBRYBCISA-N 407.507 2.119 0 1 HEAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 4533646 GBTUNDMMFWBBRY-ZRNYENFQSA-N 412.486 2.499 0 1 HEAF COc1cc(CNCCN2CCCC2=O)ccc1OC[C@@H](O)CN1CCCCCC1 12387535 UMNKDGCCEUKBNJ-FQEVSTJZSA-N 419.566 2.023 0 1 HEAF C[C@](CCCCn1cnc2c1NC=NC[C@@H]2O)(C(=O)O)C(=O)OCc1ccccc1 13807789 VGNWEUWZTLRFNQ-KKSFZXQISA-N 414.462 2.375 0 1 HEAF O=C(Nc1nccs1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)C1 20530452 YHLRYGMBROVRLZ-ZDUSSCGKSA-N 418.500 2.024 0 1 HEAF O=c1[nH]c(=O)n(COC(COCc2ccccc2)COCc2ccccc2)cc1F 27182892 QJQLZEFUUBBJLQ-UHFFFAOYSA-N 414.433 2.452 0 1 HEAF O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccccc1O 31904107 NUFAHMYRDXPDPJ-UHFFFAOYSA-N 403.188 2.336 0 1 HEAF Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1 36761664 TYCZJOPELGAGHD-HNNXBMFYSA-N 412.542 2.279 0 1 HEAF C[C@]12CC(=O)[C@H]3[C@H](CCC(=O)[C@]3(C)CCC(=O)O)[C@@H]1CC[C@@]21OCO[C@]12COCO2 40496597 CRFLMPYREFTPKJ-GEDPEZKESA-N 422.474 2.286 0 1 HEAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)c1 95795239 NGUJLHUNALQZKD-XJUOHMSHSA-N 423.513 2.451 0 1 HEAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nc(Cl)ncc3F)C[C@@H]2C1 116826360 VAMCHXYYVBCJKM-BETUJISGSA-N 413.844 2.058 0 1 HEAF CC(C)Oc1cc2c(-c3cc(N4C[C@H](O)[C@@H](N(C)C)C4)ncn3)n[nH]c2cc1F 225554263 IESJWKFEXGYSDO-IRXDYDNUSA-N 400.458 2.057 0 1 HEAF Cn1c(=O)c(F)cn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c1=O 299857340 NGWUCQVICFJSMW-UHFFFAOYSA-N 417.824 2.405 0 1 HEAF O=C1CCc2cc3nc(CCNS(=O)(=O)c4ccc(Cl)nc4)[nH]c3cc2N1 586942832 PMXYVAPNZNPXFP-UHFFFAOYSA-N 405.867 2.017 0 1 HEAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 586952797 HQSKDDUEPAEDJJ-UHFFFAOYSA-N 424.471 2.463 0 1 HEAF NC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CN(C(=O)NCC1(CO)CC1)CC2 1772657180 FOBNAEMBZWCZEF-UHFFFAOYSA-N 420.872 2.344 0 1 HEAF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2356531802 MULICLCRGFYQJF-GNSFYURLSA-N 406.519 2.432 0 1 HEAF CCCCS(=O)(=O)N1CCN(C(=O)C(=O)c2cccc(C(F)(F)F)c2)CC1 95602703 FKJVGHOGHOCMCK-UHFFFAOYSA-N 406.426 2.162 0 3 HEAF O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)NCCCN1CCCCC1 6738637 FWOJXYOWJAMQGV-UHFFFAOYSA-N 419.529 2.375 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(O)c1OC 14676573 KKHOARWEVJJBTK-HDBZGKQISA-N 400.383 2.106 0 1 HEAF biogenic O=C(O)COC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3COc4ccccc4O3)[C@@H]2C1 26143547 CYPQCCPQZVJCLD-NETHJOQQSA-N 416.470 2.178 0 1 HEAF CCCCNC(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 49071473 OQIAVPGJCLUYKM-KRWDZBQOSA-N 402.466 2.454 0 1 HEAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95905406 UWUYFIXOXMAJDQ-RCCFBDPRSA-N 422.526 2.408 0 1 HEAF O=C1[C@H]2[C@H]3CC[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1)[C@@H]1CC[C@H]31 195176176 PJULOFHLHHETAD-STHVQZNPSA-N 423.561 2.046 0 1 HEAF Cc1cccc(N2CCN(C(=O)CN3C(=O)C[C@@](C)(c4ccccc4)C3=O)CC2)c1 473086022 GJHTYKUQBGBYEA-DEOSSOPVSA-N 405.498 2.360 0 1 HEAF Nn1c(SCC(=O)N2CCc3cc(Br)ccc32)nnc1C(F)(F)F 957619751 NDHJMZLLFFBSON-UHFFFAOYSA-N 422.230 2.455 0 1 HEAF CC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)CC1 957695223 FPXDNERRQYGCLO-UHFFFAOYSA-N 406.435 2.275 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@@]3(CCCc4c3[nH]c3ccccc43)N2C(=O)[C@@H]2CCCN12 963225938 WGSWCXYPQCEXDT-BSRJHKFKSA-N 401.470 2.229 0 1 HEAF Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)C(=O)Nc2c(Br)ccc(F)c21 963467654 GESFTYXMOIOIJT-SGTLLEGYSA-N 421.222 2.397 0 1 HEAF CC(C)N(CC(=O)Nc1ccnnc1)C(=O)COc1ccc(Br)cc1 1857555278 UBUSWWSEFZQZDM-UHFFFAOYSA-N 407.268 2.494 0 1 HEAF COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CN1C 73199503 OGHSNMMKZUJAGI-SOIKWTOOSA-N 411.845 2.247 0 1 HEAF CC1(c2nc(N3CCOCC3)ncc2C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)CC1 95572587 YKOIHNGPJULCAM-AMJDYWDLSA-N 412.534 2.034 0 1 HEAF O=C(Cc1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCC1 95869299 SATOASHIZQNCGS-JTHBVZDNSA-N 419.525 2.382 0 1 HEAF COCc1cn(CC[C@H]2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3)[C@@H](CO)O2)nn1 95905450 HIHWXLFRYPXEJL-KZNAEPCWSA-N 423.901 2.198 0 1 HEAF COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CN1C 169356833 OGHSNMMKZUJAGI-ZVGUJKQYSA-N 411.845 2.247 0 1 HEAF CCO[C@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1 238745773 SDPCVZOIZUCYCO-UWHLTILDSA-N 412.438 2.136 0 1 HEAF COC(=O)[C@@H](N[P@@](=O)(Oc1ccccc1)O[C@H]1C[C@H](O)[C@@H](CO)C1)C(C)C 299855851 GUXGLAGWAMCAEY-LIWHRBDCSA-N 401.396 2.109 0 1 HEAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 299886623 XMCMXCREUODMES-QRQLOZEOSA-N 400.475 2.009 0 1 HEAF CCOC(=O)[C@@H]1CCNC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344495 CRIXLPCHOFORPR-ZJBJCVSYSA-N 413.401 2.328 0 1 HEAF CCOC(=O)/C=C/[C@H](O)[C@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC 1857651863 FSQWQTJSRFMXHF-RKJGVCGYSA-N 419.518 2.420 0 1 HEAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NC2Cc3ccccc3C2)C[C@H]1O 2356289511 WPUNJABMLINGBV-NEWJYFPISA-N 416.525 2.196 0 1 HEAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2cccc(C(F)(F)F)c2)C1 61895495 FUXAIEQLMSPUGF-INIZCTEOSA-N 406.426 2.414 0 3 HEAF CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)N3CCOCC3)ccc2O1 2492095 DKYGRCNCDVXYPW-LJQANCHMSA-N 415.534 2.363 0 1 HEAF Cn1ncc2c(c1=O)SCCCN2C(=O)CCNCCOc1cccc(Cl)c1 26728340 YQBKNNBEDMHZLB-UHFFFAOYSA-N 422.938 2.321 0 1 HEAF CN([C@@H]1CCc2c(c3ccncc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1 43020923 UHMQYWPLWZKMOS-CQSZACIVSA-N 417.462 2.438 0 1 HEAF COC1CCC2(CC1)Cc1ccc(C#N)cc1[C@]21N=C(N)N(C[C@@H]2CCCO2)C1=O 143450697 UPHWMYMEWKSHEJ-GHZBRMKWSA-N 408.502 2.221 0 1 HEAF NC(=O)c1ccc(N2CC[C@H](CNC(=O)c3ccc(F)cc3F)C2)c2cncnc12 144930185 FZZVRYSDVQBFMK-GFCCVEGCSA-N 411.412 2.263 0 1 HEAF N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2cnccn2)[C@H]1c1cc(F)ccc1F 205420480 VUWORNUTNWSVKD-PBEJRMEISA-N 411.460 2.137 0 1 HEAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)/C=C/c2ccccc2OCC)C1 299884926 URIJGQCPTIZSHC-WEHQDWITSA-N 418.534 2.382 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(N)(=O)=O)(C(F)(F)F)N1 587706990 RVLOQXRBVPCJMJ-KSBSHMNSSA-N 405.211 2.169 0 1 HEAF C[C@@H]1OC(=O)C=C[C@H](O)[C@H](OC(=O)CCC(=O)O)CCCCCCCC[C@H]1O 2356334664 LHCHMGFKQQZRRH-VVLHAWIVSA-N 400.468 2.107 0 1 HEAF CC(C)[C@H]1NC(=O)[C@H](N)Cc2cn(c3ccccc23)C(=O)c2ccccc2NC1=O 2356477169 XTXKIFWLWZTQLN-YLJYHZDGSA-N 404.470 2.293 0 1 HEAF C[C@H]([C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)[C@H](O)CC(=O)O 2356536379 TYSUYXNPZGYIGQ-HREYVOSQSA-N 424.578 2.420 0 1 HEAF COc1cccc2nc(C[C@@H]3CN(S(=O)(=O)C(C)C)CC[C@H]3CC(=O)O)[nH]c12 2356677427 CLKVTCPGVNBWNM-UONOGXRCSA-N 409.508 2.265 0 1 HEAF CCCCC[C@@H]1OC(=O)C[C@H](O)[C@H](O)C=C[C@H](O)[C@@H]1OC(=O)C(C)=C[C@@H](C)CC 2356718017 IRLIXJLJAAXRFK-IGJFHJCZSA-N 412.523 2.425 0 1 HEAF CC(=O)OC[C@@H]1OC(c2nc3ccccc3s2)=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5537694 IYLGMZMTCUIEIG-HFTRVMKXSA-N 405.428 2.463 0 1 HEAF COc1cc(N[C@@H](C)CCCNC(=O)NCCC[C@@H](N)C(=O)O)c2ncccc2c1 84615274 BVCLOIZGDGVBIS-WMLDXEAASA-N 417.510 2.315 0 1 HEAF CSc1ccc2c(c1)c(C(N)=O)c(-c1ccccc1)n2C1=NNC(=S)N[C@@H]1N 169347364 NOBCKXRUPXPUKW-INIZCTEOSA-N 410.528 2.053 0 1 HEAF CC1CCN(C(=O)CC[C@@H](NC(=O)c2cc(-c3ccccc3)nn2C)C(=O)O)CC1 473145027 BCNHJTGWDLZYHG-QGZVFWFLSA-N 412.490 2.309 0 1 HEAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1 586943867 HTSLRZRLUYVJLE-UHFFFAOYSA-N 401.473 2.308 0 1 HEAF Cc1cc2ccc(N3CCN(S(C)(=O)=O)CC3)n2cc1C(=O)NC1CCCC1 1772585020 PNJLOLZXSXOOBG-UHFFFAOYSA-N 404.536 2.002 0 1 HEAF CN(C[C@H](OCCOCCO)c1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1 2356801676 RPXFUCRCSXDWEY-NRFANRHFSA-N 401.459 2.336 0 1 HEAF Cc1ccc(OCCN(C)C(=O)[C@@H]2CCC(=O)N(CCCN3CCCC3=O)C2)cc1 12575901 HWDXARGNNCRQQH-LJQANCHMSA-N 415.534 2.083 0 3 HEAF CC(=O)c1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccnc4C3=O)CC2)cc1 3660513 LQPPIWADIOKXOP-UHFFFAOYSA-N 420.469 2.009 0 1 HEAF COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC 16052091 SUACYXRSGYYBGT-UHFFFAOYSA-N 407.444 2.019 0 1 HEAF in-vivo Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCCC(C)C)cc1CC2 20510550 GCGBJHLZPPTUMQ-UHFFFAOYSA-N 414.506 2.185 0 1 HEAF CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)CCc1ccccc1 27101698 YQQXZFGMNDTHMS-ZWKOTPCHSA-N 404.507 2.177 0 1 HEAF CCOC(=O)[C@@H]1CS[C@H](COc2ccccc2OC)N1C(=O)CSC(C)=O 27560806 UDUZDADASODNES-SUMWQHHRSA-N 413.517 2.187 0 1 HEAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1N1CCOCC1 27875870 DJWSBERRSUYWSZ-UHFFFAOYSA-N 405.437 2.495 0 1 HEAF NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(O)c1 45496882 FFCAGYVPNAXNJR-UHFFFAOYSA-N 420.473 2.473 0 1 HEAF O=P(O)(O)C(F)(Cc1cncc(-c2cccc3[nH]ncc23)c1)P(=O)(O)O 64548776 KHUGNYJLRGZAPL-UHFFFAOYSA-N 401.227 2.146 0 1 HEAF O=C(NC[C@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccccc2)O1)NC1CCCCC1 95869373 UVXADCKSHWGZIN-BHIYHBOVSA-N 407.536 2.239 0 1 HEAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1CC1CC1 95880419 GSGKHEYFOHIAOE-RLBLXZPPSA-N 421.541 2.415 0 1 HEAF O=C(Nc1c[nH]c2ncccc12)c1cnn2ccc(NC[C@H]3CCNC[C@H]3F)nc12 96270696 CDQXYOYHHLAARJ-IUODEOHRSA-N 408.441 2.217 0 1 HEAF COc1cccc(CO)c1C(=O)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@@H]2C1 169701338 IDIJBBRKTQVXER-HNAYVOBHSA-N 404.470 2.482 0 1 HEAF OCCN1CCN(c2cccc(-c3n[nH]c4cnc(-c5cccnc5)cc34)n2)CC1 205253265 VUOHFWGWDSKYMI-UHFFFAOYSA-N 401.474 2.196 0 1 HEAF Cn1nccc1-c1cccc(CC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)c1 220112331 ZLHFCNLRSIEFQJ-JOCHJYFZSA-N 404.514 2.165 0 1 HEAF N=c1nc2c(c[nH]1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 473094037 VFRWNXQAZMHKQZ-SSDOTTSWSA-N 415.089 2.030 0 1 HEAF N[C@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccccc1Cl 587059678 UAIQOIPKKDDYQG-MRXNPFEDSA-N 420.922 2.480 0 1 HEAF CCOc1ccccc1S(=O)(=O)N1CC2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587450863 VKRSNXGSOMNJGB-OAHLLOKOSA-N 415.467 2.285 0 1 HEAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc3c(c2)OCO3)(C(O)O)N1 587834257 KODMMHWOTZTNNZ-NIVTXAMTSA-N 410.239 2.405 0 1 HEAF COC(=O)N1c2c(OC)cccc2[C@]23[C@H]4N5CCC[C@]46CC[C@]12[C@H](C6)C(=O)[C@@H]3C5=O 653721927 LHHMGCHTJIICBU-PRXZECKASA-N 408.454 2.262 0 1 HEAF COc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccccc4)CC3)c2c1 653793149 BUVRVJDFIRQRHD-UHFFFAOYSA-N 423.542 2.420 0 1 HEAF CCOC(=O)N1CCC(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1 4938842 GYVKGWGRCTXWEH-UHFFFAOYSA-N 410.474 2.381 0 3 HEAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)CCc1ccccc1 61928669 BPTAFKCTWSPPBW-NRFANRHFSA-N 400.500 2.424 0 3 HEAF CC(=O)Nc1ccc(CN2C(=O)N[C@H](Cc3ccc4[nH]cc(CCN)c4c3)C2=O)cc1 13603504 PTRSOGCEANJBRP-OAQYLSRUSA-N 419.485 2.291 0 1 HEAF CC[C@@H]1CN(C(=O)c2cccnc2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1 25427564 FXDPZLRTOLVEQZ-AEFFLSMTSA-N 401.507 2.372 0 1 HEAF biogenic C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccncc4)cs3)[C@H](C)[C@H]12 26673980 NAVMZVOLBFMBOW-NRMKKVEVSA-N 403.485 2.451 0 1 HEAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3C(=O)OC[C@@H]32)OCO4)cc(OC)c1O 27406273 VIJZKVCQXKWPCV-GBRSUSRYSA-N 400.383 2.106 0 1 HEAF C[C@H]1[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 28225869 HZNHAZTUWSJJHM-RTHLEPHNSA-N 404.348 2.037 0 1 HEAF Nc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1 28823763 SYRBZUQRQPSKJY-YJBOKZPZSA-N 423.448 2.082 0 1 HEAF O=C1[C@H]2[C@@H]3CC[C@@H]([C@H]4CC[C@@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 36187764 PJULOFHLHHETAD-XAYQJVIWSA-N 423.561 2.046 0 1 HEAF COCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H](CO)N2C(C)=O 95794844 BJXSNMWRJPHMRZ-IRLDBZIGSA-N 412.461 2.027 0 1 HEAF COCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175431 SOXZMULFOLRMSM-UHFFFAOYSA-N 418.461 2.484 0 1 HEAF CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)O[C@H](C)C(=O)N4)CC2)cc1 96274145 BHXUHCPXDIOJPP-OAHLLOKOSA-N 424.501 2.096 0 1 HEAF CCCCn1c(CN2C[C@@H](C)C[C@@H](C)C2)nc2cc(C(=O)NC[C@H](O)CO)ccc21 96913736 CALJKAPAWGJFNR-SCTDSRPQSA-N 416.566 2.397 0 1 HEAF CC[C@H](O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147534265 FYSQMYZWYIPETJ-NSHGMRRFSA-N 417.550 2.373 0 1 HEAF COCCS(=O)(=O)NC1CCN(c2ccc(Cl)c(-c3ccccn3)n2)CC1 166377949 XITJZIHYTZJZMU-UHFFFAOYSA-N 410.927 2.332 0 1 HEAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(O)nc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240463 UDBIBXVTSIFJNR-UYKLKCEZSA-N 405.455 2.319 0 1 HEAF CC[C@H](O)C[C@@]12[C@H]3C[C@H]4[C@H]5[C@H](C)/C(=C6\OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 1772633563 WXCVDEUJZBRYIT-CZVABXRLSA-N 403.475 2.060 0 1 HEAF CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](OC(C)=O)C(C)=C2C=C[C@@](C)(O)[C@H]21 2356524929 GWKUMJYXLPVAEX-BGXBOBATSA-N 404.459 2.241 0 1 HEAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCCCC3)[C@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356631552 GEXZMQQLTGCOPF-WJJPVSRMSA-N 406.498 2.040 0 1 HEAF Cc1ccccc1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1 198621984 WQZOZARZRKRIAJ-SFTDATJTSA-N 420.513 2.302 0 3 HEAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCCO)N(C(=O)c3ccco3)C2)cc1 4547880 VEGJLOOJVJTCST-RTBURBONSA-N 414.502 2.486 0 1 HEAF CCCCC/C=C/[C@H](O)[C@@H](O)/C=C/c1c(C[C@@H](O)C(C)(C)O)ccc(O)c1CO 15104238 YGAOKHUBSRHQKB-ZSTJZYCGSA-N 408.535 2.430 0 1 HEAF COc1ccccc1[C@@H]1CN(CC(=O)N[C@H]2CCCCNC2=O)Cc2ccccc2O1 39353650 CBVCSYOILMRVAU-UGKGYDQZSA-N 423.513 2.416 0 1 HEAF O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@@H](c1ccccc1)CN2)C1CC1 82209993 KBLAXJMNNAILDQ-GOSISDBHSA-N 402.454 2.422 0 1 HEAF Cc1c(C(=O)NCc2ccc3c(c2)OCO3)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 101910276 ZZNCYYVEQFAFFX-UHFFFAOYSA-N 422.224 2.381 0 1 HEAF COC[C@H]1CCCN1S(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1 116506399 CMYJZXSHJXVXHN-IXDOHACOSA-N 421.567 2.394 0 1 HEAF COc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@H]5C=C[C@@H]4C5)CC3)nc(N)c2cc1OC 169289707 BMYIHODBDZAJOJ-RRFJBIMHSA-N 409.490 2.090 0 1 HEAF O=S1(=O)[C@@H]2C[C@H]3C=C[C@@]2(O3)[C@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(F)c1 253966832 UUMZUMUITWEZGE-YHINDDMVSA-N 415.486 2.409 0 1 HEAF NS(=O)(=O)c1cccc(-c2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)o2)c1 962904941 OGQOAIUGSQYHEE-QFBILLFUSA-N 416.430 2.421 0 1 HEAF Cc1c(C(=O)N2CCC(c3ccc(F)cn3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857604166 KQSDUDXWYKQAER-UHFFFAOYSA-N 421.436 2.071 0 1 HEAF CN1C[C@@H](NC2CCOCC2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356299505 JBBKROCNNUIKLZ-UZLBHIALSA-N 423.504 2.367 0 1 HEAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccc(F)cc2Cl)C1 61906975 CDCRPIMPJQZDFB-QGZVFWFLSA-N 402.875 2.330 0 3 HEAF CC(=O)OC[C@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(=O)[C@@H]1C(C)(C)CCC[C@@]21C 14774216 CVPSSLJUCGVGDO-AUJNIPSBSA-N 420.458 2.292 0 1 HEAF biogenic CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(Cl)c2Cl)[nH]c1=O 34986845 LEQZYENNRXJMNE-PVRNWPCDSA-N 406.269 2.313 0 1 HEAF CC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 40430310 KIUVKKUPUFKEGB-UHFFFAOYSA-N 422.460 2.347 0 1 HEAF C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(CO)CC2)cc1 45497520 HWVGRXNBCKXTCV-GOSISDBHSA-N 415.559 2.043 0 1 HEAF OC[C@H]1O[C@H](n2cnc3c(NC4CCCCCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O 49000219 SAXJBFLQBSTCMU-QUIPCFFLSA-N 410.902 2.221 0 1 HEAF CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(CC(C)C)CC1 49114438 GWKSBOXYCRHXEI-LEWJYISDSA-N 405.514 2.384 0 1 HEAF COc1cc2c(c(OC)c1OC)C(=O)[C@H](OC)[C@@H](c1cc(O)c(OC)c(O)c1)O2 69482249 LVXKHEKTAMSYQI-UZLBHIALSA-N 406.387 2.464 0 1 HEAF biogenic,in-vitro CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC)cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@@H]24 139151386 WCCNRTCHONFGMU-YKGPHTRDSA-N 412.486 2.450 0 1 HEAF CN1CC[C@@]2(CCc3c(C(=O)Nc4cnn(Cc5ccccc5)c4)n[nH]c3C2)C1=O 143845525 OHGAJAWPYZELNO-JOCHJYFZSA-N 404.474 2.244 0 1 HEAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587231212 MRTAWGVZGHLVMX-FQEVSTJZSA-N 424.461 2.234 0 1 HEAF CN1CCN(c2ncc([C@@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)s2)CC1 963224958 IVERSSHSXSWESN-IEBWSBKVSA-N 409.515 2.131 0 1 HEAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(CCCc4c3[nH]c3ccccc43)N2C(=O)[C@@H]2CCCN12 963225939 WGSWCXYPQCEXDT-IUKKYPGJSA-N 401.470 2.229 0 1 HEAF CN(C)c1ccc(C(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356300106 AXQQAEZASFLQCZ-SFHLNBCPSA-N 402.608 2.242 0 1 HEAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 2356764587 SJYJJLZXKFNEDG-ZJOUEHCJSA-N 417.550 2.368 0 1 HEAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)Nc2ccccc2)c1=O 25218091 HVTVIGOZAFLMJK-CVEARBPZSA-N 410.474 2.475 0 1 HEAF biogenic CC1(C)S[C@H]2[C@@H](NC(=O)NCCc3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O 28253836 OXCKOCHDTGPFMM-BQFCYCMXSA-N 413.499 2.197 0 1 HEAF C[C@@H]1O[C@H](CNO)C(=S)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@@H]1C 28713814 WRTVMPQUJJYFOB-IIYDPXPESA-N 423.516 2.347 0 1 HEAF investigational C[C@]1(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)CCCN1S(=O)(=O)c1cccs1 101543815 RNBHWOSPHYFAGN-USLZOKOYSA-N 424.588 2.347 0 1 HEAF CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2[C@@]2(COC(N)=N2)C12COC2 207151281 FSJTVQBTRXXXMC-NRFANRHFSA-N 412.421 2.201 0 1 HEAF CCC(CC)CN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O 299839622 YZOJCRLYJDNFSE-IPMKNSEASA-N 410.559 2.480 0 1 HEAF CCCS(=O)(=O)N1CCC(c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)CC1 586955762 UMKOCFHUJXKYFU-UHFFFAOYSA-N 405.568 2.234 0 1 HEAF Cn1nc(C(=O)O)c(I)c1-c1nc2nccc(Cl)c2[nH]1 587180199 OTTNVGNOBGFVFO-UHFFFAOYSA-N 403.567 2.315 0 1 HEAF COc1cc2c3c(c1)O[C@]1(C=C(C(=O)NCCC(=O)O)Oc4ccccc41)[C@@H](C2)C3=O 587430193 SGIBBNDYMYKBSA-WNSKOXEYSA-N 421.405 2.205 0 1 HEAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CCN(Cc3ccccc3)C[C@H]1C(=O)O)NCC2 962926382 BWRIQLNBGPYRQB-URXFXBBRSA-N 407.514 2.336 0 1 HEAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1noc(Cc2ccccc2)n1 1772656025 NBOLFMVBIZMHBG-NFAWXSAZSA-N 410.434 2.330 0 1 HEAF CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N1CCN(CCN(C)C)CC1 95570054 DTCRPPNDYFPFQE-NRFANRHFSA-N 411.554 2.488 0 3 HEAF CC1(C)C[C@@H](NC[C@H]2CCCO2)c2cc(C(=O)NCCN3CCOCC3)ccc2O1 5070167 QGZHNOQTKQHEBC-UYAOXDASSA-N 417.550 2.119 0 1 HEAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)c3cnccn3)C23CN(C(=O)C2CC2)C3)cc1 95869163 NRVGRFVFUMEPDQ-LVHWMHDLSA-N 418.497 2.101 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)OC)O[C@H]1CO2 95892285 KAEFHXOWIKKRGO-LESCRADOSA-N 419.478 2.162 0 1 HEAF O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95894539 QALVRHUHRKABFC-WPFOTENUSA-N 420.509 2.358 0 1 HEAF Cc1ccccc1N1C(=O)C2C(=O)N(c3ccccc3C)C(=O)N3CCN(C1=O)C23 100788671 ACKDCGQKLTYOPR-UHFFFAOYSA-N 404.426 2.497 0 1 HEAF Cc1c2c(nn1CC(=O)NCc1ccc(F)cc1)-c1ccccc1S(=O)(=O)N2C 103196734 HKXXJGBWHPCXPX-UHFFFAOYSA-N 414.462 2.453 0 1 HEAF COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C 116770680 JAPBIIWRMXQQPD-LJQANCHMSA-N 409.465 2.483 0 1 HEAF COc1cc2oc(-c3ccc(O)c(OC)c3)c(OS(=O)(=O)O)c(O)c-2c(=O)c1 169721836 FVUUNCCFRFQHMU-UHFFFAOYSA-N 410.356 2.022 0 1 HEAF COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H](CC(=O)O)[C@@H]([C@@H]5C[C@H]41)[C@H]3N2 195354057 RJTMEFDVTNQHTN-LVFJIRRMSA-N 412.486 2.260 0 1 HEAF O=C(CCc1ccc(F)cc1)Nc1ccc(CCC(=O)N2CC[C@H](O)[C@H](O)C2)cc1 1857754855 NLXKSQJNBPHORZ-LEWJYISDSA-N 414.477 2.284 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2356531804 MULICLCRGFYQJF-PMYIWIILSA-N 406.519 2.432 0 1 HEAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@H](OCC)[C@]2(C)[C@H]1C 2356635149 TWSRLCCYGOXTJW-UAVGWAEXSA-N 408.491 2.402 0 1 HEAF CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C)cc2)N1C 2356868438 XBLJKABRTRKPSY-SJBKTWHCSA-N 400.567 2.017 0 1 HEAF Cc1ccccc1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1 95565969 XFQFRIFWFBEALZ-LEWJYISDSA-N 420.513 2.302 0 3 HEAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)NCCOCCO)cc1 4041144 KLUCAEULNJSSQC-MJGOQNOKSA-N 403.504 2.031 0 1 HEAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)OC)O[C@H]1CO2 95891529 KAKILINRJJYICQ-LESCRADOSA-N 404.463 2.369 0 1 HEAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc[n+]1CC 98065454 KRZTUSIRZJYKFG-HTXNQAPBSA-N 402.590 2.435 0 1 HEAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5cn(C)cn5)C[C@@H]3N4)cc2)cc1 100105886 FLBAYJJOOHTUQX-VTYHHJSWSA-N 424.526 2.224 0 1 HEAF C[C@H](Nc1ccccc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299833042 NJQQDNUWDJNASH-INIZCTEOSA-N 421.501 2.406 0 1 HEAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(N4CCN(CCO)CC4)cc1)[C@@H](C2)C3=O 587445856 YMWGZUIQJULVOK-RDPSFJRHSA-N 408.498 2.472 0 1 HEAF O=C(Nc1ccc(F)cc1F)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O 2356296255 KTYZKHIROMQOPR-QQXKLLMISA-N 416.384 2.162 0 1 HEAF COc1cc(C[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@]2(O)COC(C)=O)ccc1O 2356526708 IDKRNQCXAQBQOS-HVETUWLQSA-N 418.442 2.339 0 1 HEAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(CO)CC[C@H](O)C[C@@H]1C[C@H]3O 2356662461 RFSKRKUKTCLIAV-CKHBJTDNSA-N 424.578 2.421 0 1 HEAF CO[C@@H]1CO[C@H](Oc2cccc(CCCCCCCCC(=O)O)c2N)[C@@H](O)[C@@H]1O 2356747040 KQOLQKAYOOFOJO-RZXSNQJFSA-N 411.495 2.099 0 1 HEAF C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1ccc(O)cc1 199214528 ZLCSQOZBOWRYDW-JOCHJYFZSA-N 421.457 2.219 0 3 HEAF CCCNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 2458875 SDPOBYNRLHHEIV-UHFFFAOYSA-N 417.325 2.048 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 13783350 SYWHXTATXSMDSB-ZTHGNWFUSA-N 422.493 2.445 0 1 HEAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-n3cc(CO)c(C(F)(F)F)n3)cc2C1 66258677 KVACFUDZDAGYCG-AWEZNQCLSA-N 403.426 2.178 0 1 HEAF N[C@@H](CCC(=O)n1c(OCc2ccccc2Cl)nc2ccccc2c1=O)C(=O)O 103194753 SVMWSDNUTWEJFL-HNNXBMFYSA-N 415.833 2.461 0 1 HEAF Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@@H]1[C@@H](C)C[C@H](C)CN31 118726857 ZTIMRGPSOAADPP-BEPCFFQHSA-N 400.410 2.035 0 1 HEAF Cc1ccccc1N1CCN(C(=O)CN2C(=O)C[C@](C)(c3ccccc3)C2=O)CC1 473090074 UVMQCDIGZJFLDL-XMMPIXPASA-N 405.498 2.360 0 1 HEAF Cc1nn(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c(C)c1Br 586979374 YFEXFMYFMOWKJM-UHFFFAOYSA-N 412.313 2.437 0 1 HEAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc3c(c2)OCO3)(C(O)O)N1 587833959 JGJQPPIQXBMDJE-DYBLOJMWSA-N 410.239 2.405 0 1 HEAF CN1CCN(c2ncc(Nc3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1 1857577910 APKSPWWFZOPBKM-UHFFFAOYSA-N 413.489 2.476 0 1 HEAF CC(C)CNc1ncnc2c1ncn2[C@H]1CN(CCc2ccccc2)C[C@@H](CO)O1 61929646 NUHLLYWVLBHXBY-RBUKOAKNSA-N 410.522 2.329 0 3 HEAF CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 28359927 VPGWXOVUCCDEPV-QHCPKHFHSA-N 420.421 2.371 0 1 HEAF O=C(O)CC[C@@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O 40939671 OOXAJNNUENCPJT-MRXNPFEDSA-N 409.398 2.468 0 1 HEAF N[C@@H](CC(=O)N1CCn2nnc(-c3ccncc3)c2C1)Cc1cc(F)c(F)cc1F 66077357 QCIARNRITBGBSW-CQSZACIVSA-N 416.407 2.060 0 1 HEAF FC(F)c1nc2ccccc2n1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1 73160255 PTQZXNBKPVZFOG-UHFFFAOYSA-N 416.432 2.426 0 1 HEAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)O)O[C@H]1CO2 95889529 HSFDRZMOUIJELO-LXZKKBNFSA-N 405.451 2.073 0 1 HEAF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc(C(N)=O)c(=O)[nH]c1C3 218959276 NNYHJMLLMIUXKU-NIRIFSCTSA-N 419.525 2.176 0 1 HEAF Cn1ccc(C(=O)Nc2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)n1 219744615 OJTORCHWEVNHNC-HXUWFJFHSA-N 406.486 2.470 0 1 HEAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(O)nc(S)nc2[nH]1 586935924 JWYUSVUCHQLMKO-JTQLQIEISA-N 411.534 2.120 0 1 HEAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@]12C 257631695 XUCKYCQJMPCOTH-NYKLXUKSSA-N 410.463 2.025 0 3 HEAF N=C(N)N1CCc2ccc(O[C@@H](C(=O)O)c3ccc(OC4CCNCC4)cc3)cc2C1 13782205 HCJIEHZVOZHTOR-OAQYLSRUSA-N 424.501 2.274 0 1 HEAF CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 27517572 JGJRDMWFWQIOFQ-RYUQWBKWSA-N 414.498 2.150 0 1 HEAF CN(CCc1nc(=O)c(O)c(C(=O)NCc2ccc(F)cc2)[nH]1)Cc1ccccc1 28644619 MOOVXAHCKVMILG-UHFFFAOYSA-N 410.449 2.219 0 1 HEAF C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCc2ccccc2[C@H]1C(=O)O 36222710 ZQEUYWFUMYARGJ-YSSFQJQWSA-N 410.470 2.261 0 1 HEAF COc1ccc(-n2c(Cn3nc(-c4ccc(C)cc4)n(N)c3=O)n[nH]c2=S)cc1 43122938 BENDDJRIUDQTOG-UHFFFAOYSA-N 409.475 2.034 0 1 HEAF NC(=O)C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O 113663736 ORQCDCJBNCWCHZ-IBGZPJMESA-N 422.416 2.139 0 1 HEAF COc1ccc2ncc(F)c(CCN3C[C@H](CNCc4ccccc4)[C@@H](O)C3)c2n1 169295651 QRMBTHLMQDDKOS-UWJYYQICSA-N 410.493 2.403 0 1 HEAF COc1ccc(N2C(=O)[C@@H]3CN(C)[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 254136529 SNEGIQLJKVTKGA-ZVGUJKQYSA-N 411.845 2.247 0 1 HEAF CCOC(=O)[C@@H]1CCN[C@@H](NCCOC)[C@]12NCCc1c(Cl)cc(Cl)cc12 963127032 YTLFZXLQPCEMGV-JVPBZIDWSA-N 416.349 2.069 0 1 HEAF CCn1cc([C@@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)cn1 1772593468 LOMQDSBAOJRFJA-IERDGZPVSA-N 423.521 2.028 0 1 HEAF CC[C@H](O)C[C@@]12[C@H]3C[C@H]4[C@H]5[C@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 1772614906 WXCVDEUJZBRYIT-DHUZOAERSA-N 403.475 2.060 0 1 HEAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)OCO3)CN(C)C(=O)C1 2356308768 WJHCOKJLXOVCNH-SJORKVTESA-N 417.506 2.031 0 1 HEAF COCC(=O)N[C@@H]1[C@H](c2ccccc2)N(C(=O)c2ccc(OC)cc2)CC[C@@]1(C)O 2356480377 ZSAGEHUMYCTQBN-QZNHQXDQSA-N 412.486 2.165 0 1 HEAF CC(=O)N[C@H](C(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H](O)[C@]2(C)C2=C1C(=O)OC2)C(C)C 2356509192 HBMYEJCMSBLMPA-ALYVGRKMSA-N 407.507 2.119 0 1 HEAF COc1cc(CC[C@H](O)CC(=O)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O 2356777657 BASPATUFWCZXIF-SJORKVTESA-N 404.459 2.219 0 1 HEAF Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n1 4056343 XEVHJCSSYCATMY-UHFFFAOYSA-N 417.516 2.434 0 3 HEAF CCOC(=O)CCc1c(C)nc2nc(NCc3cccc(OC)c3OC)nn2c1O 15668995 XAGFEXXPHFBEBA-UHFFFAOYSA-N 415.450 2.263 0 1 HEAF CCN(CC)CCN1C(=O)/C(=N/NC(=O)CCN2CCCCCC2)c2ccccc21 31848161 MNDNEOUSZSXLEJ-YYDJUVGSSA-N 413.566 2.461 0 1 HEAF CN1CCN(C(=O)c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1 40975504 XALOFLMEUAMOLD-UHFFFAOYSA-N 402.458 2.041 0 1 HEAF CCCN1[C@@H]2c3ccc(-c4ccc(OC)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)OC 95879649 ARPMQXHWHZJSLS-MJUUVYJYSA-N 412.486 2.071 0 1 HEAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1cccs1 169308579 MHIFJQGGWYMHDA-NSJNYIHHSA-N 408.520 2.465 0 1 HEAF CCCCc1ccc(Nc2nc(N)c3ccn([C@H]4C[C@@H](CO)[C@@H](O)[C@@H]4O)c3n2)cc1 169366540 HKUYFUJIZVTTMR-WQANXHIZSA-N 411.506 2.375 0 1 HEAF C/C=C(\C)C(=O)O[C@H]1C[C@H](C)[C@@]2(O)CC[C@@](C)(/C=C3\OC(=O)C(COC(C)=O)=C31)O2 238733911 NPUVRWFJDAPMIA-FRQUUGTOSA-N 420.458 2.462 0 1 HEAF COC(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2c1OC 587170047 MYJFOJDFTCLVTP-UHFFFAOYSA-N 407.423 2.318 0 1 HEAF COC(=O)[C@@H]1CN(Cc2ccccn2)C(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517978 YDRVRBHGSMHQPG-YADARESESA-N 420.465 2.496 0 1 HEAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc2c(c1)OCO2)C(O)O 587610094 PDWXKLQQQBEMIX-AVRDEDQJSA-N 408.362 2.289 0 1 HEAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@H]1CCC(F)(F)C1)CC2 1772605353 YMEOFCCPGXRNDQ-JSGCOSHPSA-N 417.464 2.291 0 1 HEAF CC(=O)OCC(C)=CCCC1=C[C@H](C[C@](C)(O)[C@@H](O)CCC(C)=CCO)OC1=O 2356485384 DTIXDZMBHXHHCG-URVUXULASA-N 410.507 2.349 0 1 HEAF CN(C)[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)NCCN1CCOCC1 2356861992 UVTFDAFXYRZZNG-YDLSIGKMSA-N 409.615 2.113 0 1 HEAF CN1[C@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccc1 2356870807 XUVDTQIFEHWRIE-AKFKNWHVSA-N 420.557 2.156 0 1 HEAF CC[C@@H](C(=O)N1CCC2(CC1)OCCO2)n1c2ccccc2c2nc(=O)cc(C)n21 6794586 WUBQFFGSOPHRLI-KRWDZBQOSA-N 410.474 2.274 0 3 HEAF CC[C@@H](C)NC(=O)c1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1 4792709 FOITZJKDYKXSHH-CYBMUJFWSA-N 411.458 2.284 0 1 HEAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1CC1CCCC1 95866814 UTOQIOHYDDCDID-KRXUUXHPSA-N 423.513 2.237 0 1 HEAF O=S(=O)(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1 96271372 FCSHFPQGBURWDK-UHFFFAOYSA-N 403.485 2.361 0 1 HEAF COc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@H]5C=C[C@H]4C5)CC3)nc(N)c2cc1OC 100752915 BMYIHODBDZAJOJ-SOUVJXGZSA-N 409.490 2.090 0 1 HEAF CC1(c2nc(N3CCOCC3)ncc2C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)CC1 101550120 YKOIHNGPJULCAM-YGBVDTMRSA-N 412.534 2.034 0 1 HEAF Cn1cc(S(=O)(=O)NCCOc2cccc([C@@H](CN)Cc3ccccc3)c2)cn1 114259802 MZBQASAPYIATSP-LJQANCHMSA-N 414.531 2.062 0 1 HEAF CCn1cc2ccc(Nc3nc(N[C@@H]4CCCCC[C@@H]4N)nnc3C(N)=O)cc2n1 205147953 DIMDKKKMLHGJDY-LSDHHAIUSA-N 409.498 2.156 0 1 HEAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(N[C@H]5CCC[C@@H](N)C5)nc34)[nH]c21 222361815 HPFPEYFODXCUDT-UPJWGTAASA-N 406.490 2.415 0 1 HEAF CC1(OC(=O)N2CCC3(CC2)C[C@@H]3CNC(=O)N2Cc3ccncc3C2)COC1 224963651 QFORHKAMQGBXQZ-QGZVFWFLSA-N 400.479 2.134 0 1 HEAF COc1ccc(NC(=O)CSc2nc3c(OC(C)C)nc(N)nc3[nH]2)cc1OC 299826036 YFYBUEHTQTUMTB-UHFFFAOYSA-N 418.479 2.470 0 1 HEAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(C)=O)cc3[nH]2)[C@H](C)O)cc1 586935170 KBVFMADEHIZUMW-KPZWWZAWSA-N 403.460 2.175 0 1 HEAF CN1C[C@H](N=c2[nH]c3cc[nH]c3c(=O)n2C)C[C@H](c2cccc(Br)c2)C1 1857596680 UAQWSIGLPCUFJO-DZGCQCFKSA-N 416.323 2.346 0 1 HEAF CC(=O)OCC1=C2C(=C[C@](C)(O)CCC(=O)[C@H](C)C[C@H]2OC(=O)C=C(C)C)OC1=O 2356490550 NBTFKBRLSOXNHP-NYFKNOIKSA-N 420.458 2.305 0 1 HEAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CNC4CCN(C)CC4)O3)no2)cc1 2356510456 ZKOSZOKGYSBARL-QZNHQXDQSA-N 415.534 2.485 0 1 HEAF CCCCN1C(=O)[C@H](CC(=O)NCCc2ccccn2)CC(C(=O)N(C)C)=C1C 61923406 DIDPWLSCQZVZOH-KRWDZBQOSA-N 400.523 2.141 0 3 HEAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4546298 ZHDZEEIJVYTPGV-UKJFUFRQSA-N 402.535 2.459 0 1 HEAF Cn1cccc1C(=O)N1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@@H]2C1 5396544 HGEGENJGCQWACN-SFHVURJKSA-N 404.426 2.204 0 1 HEAF biogenic Cc1c(C(=O)NCCCN2CCCC2=O)sc2ncnc(NC[C@H]3CCCO3)c12 15007638 GAKGMLLCDXBHNU-CQSZACIVSA-N 417.535 2.333 0 1 HEAF O=C(CNC(=O)CNC(=O)c1cccc(Cl)c1Cl)NCCc1ccccc1 28523815 GYPJWDRNKSIVHT-UHFFFAOYSA-N 408.285 2.198 0 1 HEAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3ncc(CO)c3C(F)(F)F)cc2C1 66251299 IBIPTSGOBSUSDD-INIZCTEOSA-N 417.453 2.238 0 1 HEAF NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1 73196474 HSYVIRSKJLZWQT-CYBMUJFWSA-N 414.833 2.174 0 1 HEAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C 73197281 AYWNCKNJOIZDHZ-FFZOFVMBSA-N 420.573 2.088 0 1 HEAF CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC)nc3n(C)c2=O)c1F 84635710 PGPWRQPIGMWDHP-UHFFFAOYSA-N 423.445 2.467 0 1 HEAF C[C@]1(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1cccs1 169294719 RNBHWOSPHYFAGN-FKTSETLQSA-N 424.588 2.347 0 1 HEAF Cc1cccc(N2CCN(C(=O)CN3C(=O)C[C@](C)(c4ccccc4)C3=O)CC2)c1 473086024 GJHTYKUQBGBYEA-XMMPIXPASA-N 405.498 2.360 0 1 HEAF CCOC(=O)c1cc(C(=O)c2c(CO)oc3cc(Br)cnc23)n(C)n1 587277078 YURUGJISPLENKR-UHFFFAOYSA-N 408.208 2.224 0 1 HEAF CCCSc1nc(Nc2cc(OC)c(OC)c(OC)c2)c2nnn(CCO)c2n1 1772590383 GMPMFKBHSRBGDV-UHFFFAOYSA-N 420.495 2.485 0 1 HEAF Cc1cc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)ccc1Br 1772614801 QSZLEUQZAHRINJ-UHFFFAOYSA-N 424.276 2.112 0 1 HEAF CN(C)CCCOc1cc(-c2ccc3[nH]cc(-c4cc[nH]c(=N)n4)c3c2)[nH]c(=N)n1 1857754902 WIDRXASGNFXZRW-UHFFFAOYSA-N 404.478 2.238 0 1 HEAF CNC[C@@H]1C=CN(C(=N)NC)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@H](COC)C(C(=O)O)=C3C1 2356369197 CYLDTKCHROMTCA-VTDXYWECSA-N 416.566 2.276 0 1 HEAF CN1[C@H](CCC(=O)NCc2cccs2)CNC(=O)[C@H]2[C@H]1CCN2C1CCCCC1 2356828060 IRVRTIXHEKKTLL-YFVAEKQCSA-N 418.607 2.350 0 1 HEAF COc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2cc(-c3ccccc3)nn2)cc1 2356843378 NLCDYQGPBIYMLS-CGXNFDGLSA-N 406.442 2.091 0 1 HEAF C[C@@H]1OC(=O)c2c(O)c(C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc(Cl)c2[C@@H]1O 14616107 BCZIFDALJWPHTK-LQBHMHGISA-N 419.817 2.064 0 1 HEAF biogenic CC(C)n1cnc2c(Nc3cccc4cccnc34)nc(N(CCO)CCO)nc21 26646825 VJLZOULTWGPOQQ-UHFFFAOYSA-N 407.478 2.490 0 1 HEAF C/C=C\C(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(=O)/C=C/C)[C@@]2(C)[C@]12CO2 27654592 CLMCLRXOYCADIT-FHLAYFDQSA-N 418.486 2.237 0 1 HEAF Cc1cc([C@@H]2CCCN2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 35860801 FAKQTIPQOZECBR-SFHVURJKSA-N 420.473 2.153 0 1 HEAF CCCC[C@@H](Sc1nc2ccccc2c(=O)n1C)C(=O)N1CCC(C(N)=O)CC1 40862868 CEMJTWNAZJWXSB-QGZVFWFLSA-N 416.547 2.308 0 1 HEAF O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1 95893600 FSSNPGOAYJYASU-FDFHNCONSA-N 406.482 2.429 0 1 HEAF CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNc3ccccc3)c(F)c2)C(=O)O1 103238703 LMYWCPYZXIBVKW-MSOLQXFVSA-N 417.437 2.139 0 1 HEAF CO[C@H]1CN(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 149597317 NZVQLLDWUTUBMD-CABCVRRESA-N 410.442 2.094 0 1 HEAF COc1ccc2c3c1O[C@@H]1C(=O)C[C@H](SCCO)[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253855489 UHFHSHZVBZPCAR-WWQQZRQXSA-N 415.555 2.418 0 1 HEAF O=S(=O)(NCCc1nc2cc(Br)cnc2[nH]1)c1ccc(Cl)nc1 586941919 DIKAHCRHNSXEKH-UHFFFAOYSA-N 416.688 2.290 0 1 HEAF C[C@@]1(c2ccc(N3CCCS3(=O)=O)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962911146 YMRBGZHCXKJNLU-ICSRJNTNSA-N 404.463 2.228 0 1 HEAF NS(=O)(=O)c1ccc(-n2ncc(N3CCc4ccccc4C3)c(Cl)c2=O)cc1 1857567916 MRSRJTNIMCNWAP-UHFFFAOYSA-N 416.890 2.096 0 1 HEAF CC1=C(c2nc(C)no2)N2C(=O)[C@@H](NC(=O)Cc3ccc(Cl)cc3)[C@H]2SC1 1857568043 GGNRHGXVKVHTEY-RDTXWAMCSA-N 404.879 2.405 0 1 HEAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1 61922041 KXSIODNMTPRENB-ODZKNYGOSA-N 404.463 2.308 0 3 HEAF