smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1nc(OCCc2cccc(Cl)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13815144 MBGQRXQQNDVPAT-LSCFUAHRSA-N 421.841 0.295 0 1 HCAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)C(C)(C)C)CS(=O)(=O)[C@@H]12 26573336 GJRKOBURARJJHO-JSGCOSHPSA-N 417.480 0.783 0 1 HCAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95902174 YLZXNIXKCHRFQK-QYDULMRYSA-N 420.462 0.515 0 1 HCAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cccc5n[nH]nc45)nc23)N1 205027977 GZLDHEFXAIUSKZ-WDZFZDKYSA-N 418.377 0.943 0 1 HCAF CCCc1ncc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)[nH]1 473106891 YXHCUIOHWCJISX-PMPSAXMXSA-N 404.515 0.008 0 1 HCAF CN(C)C(=O)c1ccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2c1 586936542 RIWQWXYCJPGIPN-UHFFFAOYSA-N 401.448 0.695 0 1 HCAF O=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5834929 SJYHJXZPLFBDGQ-VQJHCRTASA-N 410.251 0.343 0 1 HCAF CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 29128178 ZGHAVCDDQXZSFI-BQVMBELUSA-N 412.903 0.868 0 1 HCAF Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1 59727181 PNKDYHXWXNUKQK-PJACHSRJSA-N 406.387 0.304 0 1 HCAF O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc2)coc2cc(O)ccc12 59728010 FIENOOOOPYEDMI-URZNZNTCSA-N 416.382 0.344 0 1 HCAF CS(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3)CC[C@@H]21 95887935 CRYMYAPOZVNFQJ-ZJPYXAASSA-N 412.508 0.262 0 1 HCAF CC(=O)N1CCN([C@@]23O[C@@]4(N5CCN(C(C)=O)CC5)[C@@H]5[C@@H]6[C@H]([C@@H]7C[C@@H]6[C@@H]4[C@@H]72)[C@@H]53)CC1 169574910 CEAFPVZMJUEATR-MHKZGQMDSA-N 412.534 0.125 0 1 HCAF N#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccc(F)cc2)CC1 219317618 DSYDIHUIGRVSDR-INIZCTEOSA-N 413.457 0.607 0 1 HCAF O=C(O)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1/C=C\c1ccccc1 257556452 UPCRMPLOWXXPFK-ONZUXCKDSA-N 418.398 0.440 0 1 HCAF O=C([C@@H]1SN[C@H]2C(=O)N(C3CC3)C(=O)N[C@H]21)N1CCN(c2ccc(F)cc2)CC1 618016730 DNUBXQBDJYUUJX-BZUAXINKSA-N 419.482 0.546 0 1 HCAF C[C@@H](c1ncc[nH]1)c1nc2ccc(C(=O)N[C@@H](CP(=O)(O)O)C(=O)O)cc2n1C 13860227 DZDPTPFWBAEDHC-CABZTGNLSA-N 421.350 0.809 0 1 HCAF COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)CNC(=O)[C@@H](N)C(C)C)N(C)CC2 14420837 WZFBAZHBMOAWPY-CWVNLOTRSA-N 406.527 0.837 0 1 HCAF biogenic O=C(O)[C@@H]1O[C@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@@H]1O 65748625 CDEBVTGYVFHDMA-CBNORAOZSA-N 404.371 0.539 0 1 HCAF biogenic,in-vitro CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95570307 VGRBJEXDKRVWRS-BORJPKMPSA-N 421.450 0.693 0 1 HCAF CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1 95676322 ISYSKPLJKWXOBQ-NJAFHUGGSA-N 411.524 0.107 0 1 HCAF O=C(C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccccc1 95906237 AKINIVRTVCZZOC-XUVXKRRUSA-N 419.522 0.092 0 1 HCAF O=C1O[C@@H](Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cccc(O)c21 238770811 QHTLEMYROFSFNT-ATKPEJNWSA-N 418.398 0.025 0 1 HCAF NC(=O)c1ccc[n+](CCCC[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)O)c1 27200793 GQHMRZADTBCRPH-MSOLQXFVSA-O 415.470 0.088 0 1 HCAF CCCCNC(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1 64633522 DEUIOQHUFBVJFK-ZXFNITATSA-N 422.551 0.982 0 1 HCAF in-vitro O=C(O)c1nnn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C(=O)O 95597371 ZCEQSXXDVOSYNH-UHFFFAOYSA-N 408.314 0.672 0 1 HCAF CCOC(=O)N1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(C(=O)OCC)C(=O)[C@H]43)[C@H]2C1=O 263596465 FRUVSBRVTWCWTD-CGSVVGKJSA-N 416.386 0.564 0 1 HCAF O=C(NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1cscn1 587027534 FQWYBUHUVLUZBU-UHFFFAOYSA-N 414.491 0.700 0 1 HCAF CN1CCC(NC[C@@H]2O[C@@H]3C[C@H](CC(=O)N4CCC(F)(F)C4)O[C@@H]3[C@@H]2O)CC1 2356290027 HKSCZRLJAMEIJV-XHHISWJOSA-N 403.470 0.214 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356444998 QUUXGUXWWVHPPP-TXVWBRJLSA-N 416.382 0.344 0 1 HCAF CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC1=O 2356505893 UCEUYERIQMXXBY-MWDXBVQZSA-N 410.559 0.953 0 1 HCAF CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N(CC)CC)[C@@H](O)[C@@H]1O 29405429 HCAQPSJUUGBXOI-ZTENYAIWSA-N 406.487 0.914 0 1 HCAF O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1 72106157 GRWYYZUQOKZFOB-GJGATLCTSA-N 410.806 0.884 0 1 HCAF OC[C@H](O)c1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNCC3)n2)n1 211027208 MFWAZGZFSFQQCU-IBGZPJMESA-N 418.461 0.708 0 1 HCAF CC1=CCC[C@H](C)[C@]1(C)CCC(=CCO[C@@H]([C@@H](O)[C@H](O)CO)[C@H](O)CO)CO 2356527371 DYSCHCNBMYYZQM-ZRWXNEIDSA-N 402.528 0.520 0 1 HCAF COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3CCO)cc1 26649215 OIGZVPTYAXYLOE-UHFFFAOYSA-N 402.455 0.230 0 1 HCAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCOCC2)O1)N1CCOCC1 95885615 KEQRKTROCGMOEQ-HAGHYFMRSA-N 412.527 0.271 0 1 HCAF Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904640 RBSFMPJGBWLQPI-ARFHVFGLSA-N 406.464 0.412 0 1 HCAF COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H]4CCN4)CC3)nc2c(F)c1OC 210892485 JDOUYWMGWFCBHP-NSHDSACASA-N 404.446 0.769 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)O 587222314 SOOKFYOALQFMSH-CRCLSJGQSA-N 406.292 0.423 0 1 HCAF Cn1cc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(=O)n(C)c1=O 963144751 MHGMUNOUJKPDMM-RYUDHWBXSA-N 422.463 0.876 0 1 HCAF Cn1c(=O)n(Cc2csnn2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857649541 ASTYKPALUQMZSU-UHFFFAOYSA-N 407.477 0.431 0 1 HCAF Cn1c(=O)n(Cc2c[nH]c(=N)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857652924 QOWNTSVLJLSLLR-UHFFFAOYSA-N 421.504 0.448 0 1 HCAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccncc3F)[C@H](O)[C@@H]2O1 2356500990 JVCGVBXRKSCDBQ-TZPXMIBGSA-N 419.457 0.036 0 1 HCAF COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(C[C@@H](O)CO)cc2OC)ccc1O 2356608062 BTLCLDUGJQOENR-UAOJZALGSA-N 424.446 0.787 0 1 HCAF COc1ccc(NC(=O)NC[C@@H]2O[C@@H]3C[C@H](CC(=O)NC4CC4)O[C@@H]3[C@@H]2O)cc1 2356703241 SSIORZFQRQAHTI-VYDRJQSISA-N 405.451 0.771 0 1 HCAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 13334216 CNNUKFIXGVQJSF-FVESOWDASA-N 418.398 0.925 0 1 HCAF in-man C[C@H](NC(=O)C1=C[C@H](Oc2cc(F)ccc2Br)[C@H](O)[C@H](O)C1)C(N)=O 33863123 JVHOWQPHWPGBMT-ZEHJCDDISA-N 417.231 0.378 0 1 HCAF biogenic O=c1ccn([C@H]2O[C@H](/C=C/C=C(Br)Br)[C@@H](O)[C@H]2O)c(=O)[nH]1 49015138 IAGTUTZVQCCHLE-OCFBQWDRSA-N 424.045 0.343 0 1 HCAF CN(CCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O)S(C)(=O)=O 72170786 KNULIIVLOBWYAU-MRXNPFEDSA-N 409.464 0.715 0 1 HCAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NS(C)(=O)=O)cc2CC1=O 95773774 GOOMNHHEMWTQAL-GLJUWKHASA-N 413.540 0.769 0 1 HCAF OC[C@@H]1O[C@H](Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 257503692 OLCVEOSSVCAFGR-NFPWXCKCSA-N 406.387 0.153 0 1 HCAF endogenous,in-man O=S(=O)(N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@H](O)[C@@H]1O)c1ccccc1 2356294650 QWICRIBBIYLUOD-SKWUIDRYSA-N 415.475 0.429 0 1 HCAF CC1=CCC[C@H](C)[C@]1(C)CCC(=CCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)CO 2356527370 DYSCHCNBMYYZQM-SZOCEBHJSA-N 402.528 0.520 0 1 HCAF COc1cc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)ccc1O 2356614841 KLPUXMNQDCUPNO-VIYGXFRKSA-N 420.414 0.456 0 1 HCAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(c2ccccc2)CC1)c1cccs1 2356708731 ACSXWXDHNBHLIB-ONCXSQPRSA-N 417.531 0.789 0 1 HCAF CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O 5664819 AOCJXLJIUYHXRS-PKRZCTMMSA-N 420.414 0.307 0 1 HCAF in-vitro C[C@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1 95676451 VZQKOZAJNGTVKC-FRYIKTPZSA-N 419.522 0.611 0 1 HCAF COC[C@H](O)[C@H](OC)[C@H](OC)[C@H](OC)[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962890087 BMPZWKGNDCYPRK-SOMFZHDCSA-N 401.431 0.518 0 1 HCAF CCNC(=O)N(C)C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 61947168 PKMGHNRVVZLDGF-DXEZIKHYSA-N 416.478 0.353 0 3 HCAF O=C(CCc1ccccc1)c1c(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1O 14652623 PDEJQNUGODFPTR-DARKYYSBSA-N 420.414 0.092 0 1 HCAF endogenous,in-man O=C(N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cccc(F)c4)[C@H]3C(=O)N2C1)C1CC1 25172202 PHJVUVIFWVEEDX-YYIAUSFCSA-N 414.437 0.034 0 1 HCAF biogenic NCCNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29478242 QZTXPZDDTFPSLV-KRWDZBQOSA-N 403.479 0.549 0 1 HCAF O=C(O)[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O 65748610 QWSAYEBSTMCFKY-WPQPILLISA-N 404.371 0.539 0 1 HCAF biogenic,in-vitro NCC(=O)Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)C[C@H](Cc1ccccc1)N2 82205330 WSKVVKSWOZFMIG-KRWDZBQOSA-N 405.458 0.992 0 1 HCAF CSc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 84652465 XLEHTCOURGXIJE-LSCFUAHRSA-N 403.464 0.772 0 1 HCAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1 95885084 POIMGXBASHJMJR-JJXSEGSLSA-N 410.471 0.959 0 1 HCAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1 95906488 GRMRXMHUYFRXRQ-CGTJXYLNSA-N 412.508 0.941 0 1 HCAF CC(C)Sc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169320023 XSQVIAKHNLEYLX-WOUKDFQISA-N 403.357 0.683 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)cc(O)c12 257476705 LRTHDKCJFOCZMF-HDWLQKCTSA-N 418.354 0.395 0 1 HCAF Cc1sc2ccccc2c1CNC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O 61935922 CNCVCMSPPAFXGW-SCFUHWHPSA-N 403.464 0.309 0 3 HCAF Cc1ncc(C[n+]2cccc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 12504503 ZHKSTKOYQKNDSJ-UHFFFAOYSA-O 419.291 0.780 0 1 HCAF in-vivo O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 15058236 PIJHQWMTZXDYER-BVJIBDCISA-N 416.382 0.344 0 1 HCAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](N)CC(C)C)C(C)C 27709566 SNBUAFNIUOIFRG-CADBVGFASA-N 421.538 0.762 0 1 HCAF COC(=O)/C=C1\S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2C(C(=O)O)=C1C 40646218 ZVTQUUOSNOOBJF-AKVCGQNDSA-N 417.443 0.502 0 1 HCAF COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]5ON=C(C(N)=O)[C@H]45)[C@H]3C2=O)cc1OC 195341255 JBUXAZLOKUCNRU-KLRJYRHQSA-N 413.430 0.354 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(F)(F)F)cnc2[nH]1 587219272 NRFCYGFYRRQZIJ-JGVFFNPUSA-N 403.317 0.801 0 1 HCAF N[C@H](Cc1nc2c(Br)ccnc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587220737 SUBOJBVGANQLHZ-HTQZYQBOSA-N 414.216 0.024 0 1 HCAF COc1ccc2c(c1)CC[C@H](N)[C@]21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226023 WZLVJKNGULPZEI-ORGXJRBJSA-N 407.474 0.693 0 1 HCAF COc1cc2c(c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1O)-c1c(O)cccc1CC2 2356404059 CAYDEEUWOXCJSB-RIXVDCBTSA-N 420.414 0.051 0 1 HCAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2c(SC)nc(N)nc21 61947334 GVQZCKZGTHTTEG-LBPRGKRZSA-N 416.463 0.737 0 3 HCAF CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95662576 UNRRBHFUILMFRI-LZLYRXPVSA-N 424.546 0.852 0 3 HCAF CC(=O)OC[C@@H]1O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 15206641 CFAJEDWNNGFOQV-GCSSGZNBSA-N 406.409 0.349 0 1 HCAF O=C(O)c1cn(-c2nccs2)c2nc(N3C[C@@H]4NCCO[C@@H]4C3)c(F)cc2c1=O 27643028 ZLQVGMKHHGULTB-QWHCGFSZSA-N 417.422 0.857 0 1 HCAF CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O 2356505892 UCEUYERIQMXXBY-LUKYLMHMSA-N 410.559 0.953 0 1 HCAF CCCN(CCc1ccc(O)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O 13778782 XZYRYUBODJBXBL-CGTJXYLNSA-N 405.451 0.373 0 1 HCAF C[C@@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1 95675556 NQVHKOMHSOOYQX-MDNKFWRPSA-N 417.506 0.387 0 1 HCAF Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CC3)O2)c1 95884755 GUWKGYLKFCPJGV-MKXGPGLRSA-N 420.510 0.015 0 1 HCAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1 95886828 XCSHMSNLVXPSCE-HAGHYFMRSA-N 418.490 0.685 0 1 HCAF CC1(C)[C@H]2C[C@H]1CC[C@H]2CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 195415267 SGYZFLIRXVUROQ-BBYQXYBISA-N 403.483 0.922 0 1 HCAF CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(CNC4CC4)nc3)[C@@H]12 253639349 DQZPYKHCOUNEOX-OKZBNKHCSA-N 420.535 0.991 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cncc(Br)c2[nH]1 587219827 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CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)O)[C@H]1O)[C@H]32 2356507418 VLNIKBFMRHFVHQ-KJYHQLEASA-N 400.475 0.982 0 1 HCAF CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)CC1 6492513 UYQMOBQEVYUWLL-UHFFFAOYSA-N 413.500 0.548 0 3 HCAF O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12 14594672 YCCJEBDPVUMZGE-XKMKODIBSA-N 402.355 0.731 0 1 HCAF biogenic O=C(C[C@H]1CC[C@@H](NC(=O)c2cnccn2)[C@@H](CO)O1)NCc1ccccc1F 95675197 MINIXHYBIVPWCS-QGPMSJSTSA-N 402.426 0.961 0 1 HCAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)N3CCOCC3)O[C@@H]2CO)c1 95905196 NIKOLBQWRIFBQT-KZNAEPCWSA-N 407.467 0.974 0 1 HCAF O=C(O[C@H]1[C@@H](OCCc2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(O)cc1 238741034 GEEMIHRZTIPPGJ-YRIDSSQKSA-N 420.414 0.322 0 1 HCAF COC(=O)[C@]12CC[C@@]34CC(=O)[C@H]5CN(CC[C@@H]3O)[C@@H]4[C@]51c1ccc3c(c1N2)OCO3 238746164 GFMJIBZTXMWGAU-NBZNWSEZSA-N 412.442 0.808 0 1 HCAF COc1ccc([C@]2(CO)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(OC)c1 963223459 QPVYEKBJBOKUED-CKJXQJPGSA-N 412.446 0.421 0 1 HCAF O=C(O)c1c(C=Cc2ccccc2)cc(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356284923 GQIUCJBQLDCVPS-FSZSSBBTSA-N 418.398 0.440 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3Cl)[C@@H](O)[C@@H]2O1)N1CCOCC1 2356290634 YHFSYQWSKVTGNF-BPFKQRPKSA-N 411.886 0.359 0 1 HCAF Cc1cccnc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O 2356425783 SBEJAJCUMZWSIW-HUOSYWTJSA-N 415.494 0.205 0 1 HCAF O=C(Nc1ccc2c(c1)OCCO2)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@@H]1O 2356617714 NZWFILDPXNOIBD-NCGUTPBLSA-N 415.450 0.859 0 1 HCAF Cc1ccc(S(=O)(=O)/C=C/[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 49792799 FIZCAYKMVNIDRH-UOMAASLHSA-N 417.447 0.324 0 1 HCAF CCN1CCC[C@H]1CNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205031945 GJUMYDWCFSNNMY-IAOKNECISA-N 411.470 0.775 0 1 HCAF CON(C)C(=O)CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F 210858311 KVQWFEUBQRLLOJ-SRVKXCTJSA-N 417.388 0.382 0 1 HCAF N[C@@H](Cc1nc2c(Br)ccnc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587220738 SUBOJBVGANQLHZ-JGVFFNPUSA-N 414.216 0.024 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCOCC3)[C@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356289243 RWNNYYQRIJWKFA-GCGJSEPQSA-N 408.470 0.886 0 1 HCAF Nc1nc(NCC[C@H]2C[C@@H]3CC[C@H]2C3)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13823911 LMQZGKXQADOYED-JDQQYYPZSA-N 404.471 0.258 0 1 HCAF OC[C@@H]1O[C@@H](Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2O)[C@@H](O)[C@@H](O)[C@@H]1O 15112136 OLCVEOSSVCAFGR-RCFRQGPLSA-N 406.387 0.153 0 1 HCAF endogenous,in-man O=C(NCc1cccs1)[C@@H]1[C@H]2C=C[C@]3(CN(CCCN4CCOCC4)C(=O)[C@H]13)O2 34858505 UNIRJNXYSDPFQW-DCXXXQMHSA-N 417.531 0.869 0 1 HCAF CC(C)c1ccc(-n2cc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)nn2)cc1 66098372 CWXIMTHKBVVBDI-RCCFBDPRSA-N 413.434 0.548 0 1 HCAF CC(=O)NCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccccc1 82133882 XNOVGUZKSOWYNC-UHFFFAOYSA-N 410.478 0.678 0 1 HCAF COc1ccc(/C=C2\NC(=O)N(C[C@H](O)CN3CCN(C(C)=O)CC3)C2=O)cc1 95593644 MPZHCXCVJJNDRR-CJMVGXJBSA-N 402.451 0.113 0 1 HCAF COc1cccc(CNC(=O)C[C@H]2C=C[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1 95904963 QXHKKNWAKGQHAM-AABGKKOBSA-N 418.490 0.929 0 1 HCAF O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CCOCCOCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 1772583465 OJUOQWIEFWANDB-BRSBDYLESA-N 416.474 0.922 0 1 HCAF Cc1cc(N)c([C@@H]2CC(=O)[C@H](C)NC(=O)C=C[C@@H](O)CC[C@@H](C)NC2=O)c(O)n1 2356335340 XZOYKSWUMHBJPJ-SAXRGWBVSA-N 404.467 0.441 0 1 HCAF O=C(CNC(=O)Cn1cnc2ccccc2c1=O)NC[C@H]1CCCN2CCCC[C@H]12 2356760980 WPXQSKYWIBWSCO-VQIMIIECSA-N 411.506 0.893 0 1 HCAF CSCC[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@H](CC(=O)O)C(=O)O)CC1 8743528 OXLCLEIXRVPBAI-FIYWTHMPSA-N 403.501 0.034 0 1 HCAF biogenic COCc1cn(CC[C@@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)nn1 95907183 CYRTZVXHJYKGTM-FHWLQOOXSA-N 409.531 0.715 0 1 HCAF O=C(NC1CCOCC1)[C@@H]1CC(=O)N(C[C@H](O)CN2CCc3ccccc3C2)C1 209714248 KIVYTMOQHAHNJQ-UYAOXDASSA-N 401.507 0.549 0 1 HCAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CO)CN[C@@H]1CCS(=O)(=O)C1 587614814 UWWUVOUVXLHVBO-ASUYLVSUSA-N 419.455 0.862 0 1 HCAF O=C(COc1ccccc1)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@@H](O)[C@@H]1O 2356286819 RFOALSWLIMVMOX-KKXYHZGYSA-N 413.474 0.691 0 1 HCAF COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(C)C)[C@@H](O)[C@@H]2O)CC1 2356849356 PVMMCJGMYYGFPM-UYWIDEMCSA-N 407.511 0.221 0 1 HCAF CN(CCc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2ccccc2)O[C@H](CO)[C@H]1O 2356860356 UEFAHSSXBGXKPW-DOIPELPJSA-N 420.531 0.629 0 1 HCAF O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(O)cc(O)c12 14764614 DMNPXIWAGBANTD-QKUWSGOFSA-N 418.354 0.436 0 1 HCAF biogenic COC(=O)Cc1cccc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)c1 27644488 KAKLSZJCDZGUJL-IWTFSIHTSA-N 418.442 0.386 0 1 HCAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN 28866950 VIPTXSCSZKOVSA-SFTDATJTSA-N 410.518 0.907 0 1 HCAF in-vivo O=P(O)(O)O[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 34778449 XKJSCSVGULYLQU-NOXHYTERSA-N 423.322 0.124 0 1 HCAF O=c1cc(-c2ccccc2O)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 59729639 XKKIRVNUMZENAQ-QGLKVJOYSA-N 416.382 0.344 0 1 HCAF CCOCCC(=O)Nc1c2n(c(=O)n(CCN)c1=O)C[C@H](Cc1ccccc1)N2 82205474 ZPKXMHQLHQQIOA-HNNXBMFYSA-N 401.467 0.371 0 1 HCAF COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)N3CCOCC3)O[C@H]2CO)c1 95668540 DEUGGSUTAOAWFI-SQNIBIBYSA-N 405.451 0.750 0 1 HCAF O=C(C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1 95677406 GUCCOCGWZUYAMY-SLFFLAALSA-N 412.490 0.793 0 1 HCAF O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1 95905988 BCGWQPUFPRNZMW-NXHRZFHOSA-N 420.491 0.370 0 1 HCAF CCOP(=O)(Cn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1)OCC 103281666 SOARDCXGXVTHHH-UHFFFAOYSA-N 411.359 0.297 0 1 HCAF CC(C)Nc1nc(-c2cnn(CC(=O)N3CCOCC3)c2)cc2ncn(C)c(=O)c12 115625732 BNZIVSCMYMIFSM-UHFFFAOYSA-N 411.466 0.871 0 1 HCAF NC(=O)[C@@H]1C[S@@](=O)CN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146328587 NZSQPGPPRBJKIG-OIJAAMDRSA-N 414.434 0.342 0 1 HCAF COc1ccc(Cc2nc3c(O)nc(O)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957252 UFQYDLYZIYAFQC-UHFFFAOYSA-N 421.435 0.384 0 1 HCAF CCOC(OCC)[C@@]1(CC(C)=O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963204601 MLIMVAJGCTUVPK-AUSJPIAWSA-N 404.467 0.741 0 1 HCAF Cc1cccc(OCC2(CNS(=O)(=O)c3c(C)noc3C)C[C@H](O)[C@@H](O)C2)n1 2356300482 MMXVHDHDSSWSRA-GJZGRUSLSA-N 411.480 0.854 0 1 HCAF O=C1C[C@H](c2ccccc2)Oc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356461858 WOMZOYUDQLPFHG-LDAGXYTLSA-N 402.399 0.614 0 1 HCAF O=c1cc(-c2ccccc2)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1 2356725682 KEEXAAKXZAAECE-VHQPJYBDSA-N 416.382 0.344 0 1 HCAF CN1CCN([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccc(OC(F)(F)F)cc3)[C@H]2O)CC1 2356876194 ZVPAMCDDJCRHHH-SFFUCWETSA-N 417.428 0.775 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 59731505 ASMYXLDPYBVDFS-DPZWOIPNSA-N 402.355 0.689 0 1 HCAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1 95886333 UTFAIDTVSFBLAI-FSZRXZPDSA-N 406.435 0.301 0 1 HCAF O=C(c1ccncc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1 95893629 YJPVNEFIBSGRTK-JAXLGGSGSA-N 422.485 0.730 0 1 HCAF O=C(O)c1cccc2c1CCN[C@]21C=C(CO)O[C@@H](CN2CCSCC2)C1=O 963131889 PDEOYAGUNUMVKV-FXAWDEMLSA-N 404.488 0.619 0 1 HCAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCNCC4)[C@H](O)[C@@H]3O2)cc1 2356510272 SGADKCKVHGBUBR-WJJPVSRMSA-N 419.522 0.329 0 1 HCAF CC=C1C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC(=O)N3CC[C@@H](OC1=O)[C@]23OCC 2356593698 UKYFVPPKRWBJRN-PYDATULPSA-N 409.435 0.056 0 1 HCAF CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3Cc3ccccc3)N2C)CC1 2356816298 CZUIWGIRQMCZDX-KCZVDYSFSA-N 413.566 0.614 0 1 HCAF CC(C)NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 61946313 NAXYJFNCLMAYPS-BQFCYCMXSA-N 424.546 0.852 0 3 HCAF CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(F)cc1 61947226 VTWWNGQOPMVFPY-IGMJJTELSA-N 405.426 0.422 0 3 HCAF CCCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O 14947987 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HCAF COc1cc(O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356638229 WFZWIUICZSVPTC-GJNTUIEKSA-N 422.386 0.150 0 1 HCAF CCOCCCNC(=O)[C@H](NC(=O)C[C@@H]1NC(=O)NC1=O)c1ccc(Cl)cc1 4118813 NPYAKLWHRVLVJA-DZGCQCFKSA-N 410.858 0.638 0 3 HCAF O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13878646 IEHFVHSAJAPMFI-UHFFFAOYSA-N 405.432 0.955 0 3 HCAF CC(C)CNc1ncnc2c1ncn2[C@H]1CN(CCN2CCOCC2)C[C@@H](CO)O1 61904243 ZYBHEHCCHZXLFK-DLBZAZTESA-N 419.530 0.418 0 3 HCAF CN1CCN(C(=O)C[C@H]2CC[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1 95677377 OCHDOPTVTSINTO-MDZRGWNJSA-N 419.478 0.218 0 1 HCAF CCCCNC(=O)OC[C@@H](O)Cn1cc(CN2CCC[C@@H](C(=O)OCC)C2)nn1 195446511 JDCOKZHWAFSKJE-WBVHZDCISA-N 411.503 0.940 0 1 HCAF COc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 206054982 FDCBLWHBNWZLPS-BFMVXSJESA-N 422.386 0.150 0 1 HCAF CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H]1CCCO1)[C@H]1Cc2cccc(O)c2C(=O)O1 299806791 SPKBVDIVCYEUDB-XYNXIRJESA-N 407.463 0.905 0 1 HCAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cnccn3)C2)c1 299873776 AHUISHJIICVCAC-BJZITVGISA-N 414.462 0.782 0 1 HCAF O=C1c2ccc(O)cc2O[C@]2(C(=O)O[C@H]([C@H](O)CO)[C@@H]2O)[C@H]1c1ccc(F)cc1 587356570 KFOMFTWVQFYMHT-LEHLBJDMSA-N 404.346 0.269 0 1 HCAF COc1ccccc1CN1CC2(C1)C(=O)N(Cc1cccnc1)C(=O)[C@H]1C[C@@H](O)CN12 2356596220 HSPLXYHHJGXHGM-RTBURBONSA-N 422.485 0.649 0 1 HCAF COC(=O)[C@H](OC(C)=O)[C@@H](OC(=O)C=Cc1ccc(OC(C)=O)cc1)C(=O)OC 2356690156 NWXCHSQOKBTLKU-IAGOWNOFSA-N 408.359 0.815 0 1 HCAF Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)n1 2469189 CNVHQQCZGAJWQC-GFCCVEGCSA-N 407.452 0.114 0 1 HCAF COCC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@H]1C(=O)N[C@@H](C)C(=O)OC 25428960 TWKMBTJFHCOOOB-ZFWWWQNUSA-N 406.439 0.055 0 1 HCAF biogenic CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O 33831971 NXCYBYJXCJWMRY-AOKPVCRJSA-N 412.523 0.739 0 1 HCAF biogenic,in-vitro N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(C(F)(F)F)cnc2[nH]1 587219270 NRFCYGFYRRQZIJ-HTQZYQBOSA-N 403.317 0.801 0 1 HCAF CC(C)C[C@H](C(=O)O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CCO)NC(=O)c1ccccc1 2356617448 DFBHYMPZDWKEGR-DJIMGWMZSA-N 421.494 0.630 0 1 HCAF COc1ccc(Cn2cc(CN3C[C@@H](N4CCSCC4)CS3(=O)=O)nn2)cc1 96020846 PCHPDQFPWLPTRX-QGZVFWFLSA-N 423.564 0.898 0 3 HCAF O=C(O)[C@@H](Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1O)[C@@H](O)C(=O)O 14708539 DGJSSBCAHRQASY-WBVHZDCISA-N 418.310 0.854 0 1 HCAF endogenous,in-man O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)ccc12 14858875 IAEWGSIPWPKEFT-HXIIOJACSA-N 416.382 0.386 0 1 HCAF CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H](C(=N)N)[C@@H]1O 27518994 GIJSEQPSPRTDPP-ZRSRNVLSSA-N 415.538 0.390 0 1 HCAF OC[C@H](O)COCn1cc(Cn2ncc3c(NCc4ccccc4)ncnc32)nn1 31904959 DDONAQMBNQWHSZ-INIZCTEOSA-N 410.438 0.406 0 1 HCAF O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](O[C@H]2CCCC[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 238753250 ZTMPDTJBTNGZJH-OKMOOWPMSA-N 424.446 0.076 0 1 HCAF O=C(Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)NCCN1CCOCC1 36389452 VCUHPJPBVHIXPN-UHFFFAOYSA-N 415.450 0.440 0 3 HCAF CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1 28640128 HFMCVIZOMVYWSL-KCXAZCMYSA-N 403.483 0.406 0 1 HCAF NCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](Cc1ccccc1)N2 82205573 YYOLVCCLNKXYRI-INIZCTEOSA-N 406.446 0.387 0 1 HCAF C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1 95676444 VZQKOZAJNGTVKC-OJAHFUOMSA-N 419.522 0.611 0 1 HCAF Cn1cc(-c2ccc3ncc4c(c3n2)n(C2CCN(CC(N)=O)CC2)c(=O)n4C)cn1 118531611 YMXMANNCXGRUKW-UHFFFAOYSA-N 420.477 0.806 0 1 HCAF Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCOP(=O)(O)O)cc21 299853135 GJWCDBCUJWUIBM-UHFFFAOYSA-N 401.356 0.889 0 1 HCAF C[C@H]1C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC=C1CC[C@@H](C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO 2356734968 MPLHCMVYUWQYNN-OENWDFIRSA-N 414.495 0.506 0 1 HCAF CC(C)C[C@H](N)C(=O)N[C@@H]1C[C@]2(O)c3ccccc3N3C(=O)[C@H](C(C)C)N(C1=O)[C@@H]32 2356797621 OEDQCARJTUKFNQ-ZWKYJKDXSA-N 414.506 0.676 0 1 HCAF O=c1cc(-c2ccccc2)oc2cccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 14452749 KCTFPBYBZISAEX-WTNASJBWSA-N 400.383 0.639 0 1 HCAF endogenous,in-man CCN(C(=O)CCCN)[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 39106728 QFRRTEPYMMHUBB-GXSJLCMTSA-N 409.555 0.590 0 1 HCAF C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)[C@H]2CNCCN2)c[nH]1 40587720 PANBKHQUCFTTQA-LVSMMTLPSA-N 423.477 0.566 0 1 HCAF O=C(NC[C@@H]1OC[C@@H](N(Cc2cnc[nH]2)Cc2cnc[nH]2)[C@H]1O)c1cccs1 2356287639 NAUFSXCJEUTEBJ-HLLBOEOZSA-N 402.480 0.755 0 1 HCAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2cccs2)O[C@@H](CO)[C@@H]1O 2356300318 GZDMUJKFZZEISG-ONIAQPFYSA-N 412.533 0.648 0 1 HCAF O=c1cc(-c2ccccc2)oc2cccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 14452747 KCTFPBYBZISAEX-DARKYYSBSA-N 400.383 0.639 0 1 HCAF endogenous,in-man COC(=O)/C=C1\S[C@@H]2[C@H](NC(=O)[C@@H](O)c3ccccc3)C(=O)N2C(C(=O)O)=C1C 28235152 YYGFFZRVMOFULB-BZIQHBMMSA-N 418.427 0.535 0 1 HCAF COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 28762679 VYGVQURMYFVOPO-TVCGZUSUSA-N 414.458 0.390 0 1 HCAF CC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@@H]2CO 95880064 NRZZUFBUFWUERU-IVOMFYJKSA-N 407.470 0.943 0 1 HCAF Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904592 ULZZZJUUNXPIRT-OAGGEKHMSA-N 408.480 0.636 0 1 HCAF C/C1=C\CC/C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 146809397 AXHWCLOONAGWJC-IPFTVKGOSA-N 412.479 0.427 0 1 HCAF CO[C@H]1[C@H](CN[N+](=O)C[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC)O[C@@H]2OC(C)(C)O[C@H]12 195500290 FULYKTGZLFGGEL-DYSFSEATSA-N 419.451 0.053 0 1 HCAF O=c1cc(-c2ccccc2O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)ccc12 238750700 XKKIRVNUMZENAQ-FDKIHUSFSA-N 416.382 0.344 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)ccc12 13513732 HKEAFJYKMMKDOR-FCIDTRQKSA-N 416.382 0.386 0 1 HCAF O=C([C@@H]1C[C@H](N2CCN(c3nc4cnccc4o3)CC2)CN1)N1CCC(F)(F)C1 34629859 YQVZUCGTBYZKJR-KBPBESRZSA-N 406.437 0.943 0 1 HCAF O=c1cc(-c2ccccc2)oc2cccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c12 85851940 KCTFPBYBZISAEX-KTIPNOMGSA-N 400.383 0.639 0 1 HCAF in-man CN1CCN(C(=O)C[C@H]2C=C[C@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)CC1 95677889 ZHYLMLAAZLDJNG-JLSDUUJJSA-N 406.458 0.796 0 1 HCAF COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cnn(C)c3)c(=O)n12 101619264 UQUPRKVKOUMIQM-GTNTUSJPSA-N 410.455 0.593 0 1 HCAF Nc1nc(SCc2ccccc2Cl)c2[nH]c[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 103942117 VTBUHHDYVGHOBM-XNIJJKJLSA-O 424.890 0.385 0 1 HCAF CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@](C)(O)[C@@H]4C[C@@H](O)C(C)(C)[C@@]4(O)[C@@H](O)C[C@@]31C[C@@]2(C)O 195484086 NXCYBYJXCJWMRY-AYMBXVPNSA-N 412.523 0.739 0 1 HCAF C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CC[C@@H](C)O[C@@H]1[C@H](CO)O[C@H](O)[C@@H](O)[C@@H]1O 523042083 MPLHCMVYUWQYNN-AOGDWXNVSA-N 414.495 0.506 0 1 HCAF biogenic Cn1ccc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)n1 1857771254 QPVWAUNWSZTPFT-UHFFFAOYSA-N 403.464 0.313 0 1 HCAF Cc1cc(C(=O)N[C@@H]2C[C@H](COc3ccc(S(C)(=O)=O)cc3)[C@H](O)[C@H]2O)nn1C 2356295480 VWSDNJWVFULEQE-ZYUBPSHWSA-N 423.491 0.051 0 1 HCAF CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356669565 HCJAUKQCYUHSKC-KYHREEPGSA-N 418.398 0.638 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)OC(=C2C=C[C](O)C=C2)C=C3)[C@@H](O)[C@H](O)[C@H]1O 2356824334 NQAJNWLRCYSDFD-TXVWBRJLSA-N 417.390 0.261 0 1 HCAF O=C(NCC1CCCCC1)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61927079 RBDHISCMTNPXQD-ICBNADEASA-N 419.478 0.388 0 3 HCAF COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 3652389 NSIRNQSLFSCWOL-HNNXBMFYSA-N 421.523 0.989 0 1 HCAF CC(=O)N1CCC(C(=O)N2CCN3C(=O)[C@@H](Cc4cccs4)NC(=O)[C@@H]3C2)CC1 25416298 SPNOXRMQMRVVEN-SJORKVTESA-N 418.519 0.087 0 1 HCAF biogenic CC(=O)NC1=NC(=O)/C(=C2\CCNC(=O)c3c2cc(Br)n3C(C)=O)N1 28970401 VAMZZBTXBZOVSP-FLIBITNWSA-N 408.212 0.377 0 1 HCAF COc1ccc(CCc2cc(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 35951604 IELQQKDOYFODON-QMCAAQAGSA-N 420.458 0.673 0 1 HCAF biogenic,in-vitro CCc1nc(C(=O)N2CCC[C@@H]2C(=O)OCCOCCN2CCNCC2)cs1 82073185 PBIDIDBOJISMMN-MRXNPFEDSA-N 410.540 0.775 0 1 HCAF C[C@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1 95675568 NQVHKOMHSOOYQX-RNQOJCNYSA-N 417.506 0.387 0 1 HCAF O=C(N[C@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2 95906834 QGLUNKSPMGXQAS-VKJFTORMSA-N 406.435 0.303 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)cc(-c3cc4ccc(O)cc4o3)c2)[C@H](O)[C@H](O)[C@H]1O 95913746 WWVMDZBSOTYXPY-IVDHNXQLSA-N 404.371 0.690 0 1 HCAF biogenic,in-vitro COc1ccc(S(=O)(=O)Nc2n[nH]c3c2CCN(C2CCNCC2)C3=O)cc1 96916162 UJJMEFWGJWWKKB-UHFFFAOYSA-N 405.480 0.969 0 1 HCAF N[C@H](Cc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587218844 IRQUEORTKODEMO-SCZZXKLOSA-N 418.328 0.766 0 1 HCAF COc1ccc2c(c1OC)[C@](C)([C@@H](O)[C@H](O)CO)N(C(=O)c1ccccc1N)CC2 963161868 ZYBZCJSAYKBZQD-QGCDCVKKSA-N 416.474 0.914 0 1 HCAF Cn1c(=O)n(Cc2ccncc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857774815 VYVSHVVXKOTRDY-UHFFFAOYSA-N 400.460 0.974 0 1 HCAF CC(=O)N1CCC(N[C@@H]2C[C@H](Cn3cc(-c4cccnc4)nn3)[C@H](O)[C@H]2O)CC1 2356656886 NJEHPINCZCKPOF-BEKAIBRUSA-N 400.483 0.051 0 1 HCAF CNS(=O)(=O)c1cn(CC(=O)N(C)C2CCCCC2)cc1S(=O)(=O)NC 9224920 OLKLHHHNSWJWTM-UHFFFAOYSA-N 406.530 0.095 0 1 HCAF CC(=O)NCCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccco1 82142952 OWNJOCCVDQKCGC-CYBMUJFWSA-N 400.439 0.304 0 1 HCAF O=C1O[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Cc2cccc(O)c21 96085941 VDDNWQMEDCJRQC-IHGRRFEYSA-N 418.398 0.025 0 1 HCAF in-vitro COc1ccc(S(=O)(=O)N[C@@H](c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@@H](C)O)cc1 586935793 GNIWQXWBERKFAF-GMSGAONNSA-N 412.859 0.779 0 1 HCAF OC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ccnc32)[C@H](O)[C@@H]1O 1857611592 BRVFGOPKBXRRER-UGKPPGOTSA-N 410.595 0.906 0 1 HCAF O=C(NCc1cccnc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@@H]12 2356848470 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CC=CC=CCCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(O)c1C(=O)OC 2356324935 MCNSWHLADXTFRI-SWHZVCJCSA-N 424.446 0.464 0 1 HCAF OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3)[C@@H](O)[C@H](O)[C@H]1O 2356752056 AAHNTCWRJBNODQ-PNNDDZTBSA-N 404.415 0.637 0 1 HCAF O=C(O)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 66079539 PTSXBJXWAXOVBV-IRHMCKRBSA-N 415.851 0.600 0 1 HCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4C)ncnc32)[C@H](O)[C@@H]1O 70460336 HBTMNVJREDWGSK-KSVNGYGVSA-N 412.450 0.502 0 1 HCAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1 95886960 AIGOEKQFFFCKHV-NXNVCVFFSA-N 417.455 0.687 0 1 HCAF CCOC(=O)c1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 587223158 VXTYVGPFIODMHV-PWSUYJOCSA-N 406.395 0.564 0 1 HCAF C[C@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587523908 IIHARWPRVUWWME-NEYJZJCJSA-N 402.447 0.917 0 1 HCAF CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc(-c3ccc(Cl)cc3)nc(=N)[nH]2)[C@H]1O 1857594831 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COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3CN)N2)cc1 24803068 USDCNOQKDUFKRD-IKGGRYGDSA-N 403.483 0.665 0 1 HCAF in-vivo CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc4c(c3)OCCO4)[C@@H]2SC1 40492143 XZOXHMAYQQWWMF-XNJGSVPQSA-N 405.432 0.216 0 1 HCAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1 95884768 NUQLFHMRZBUOFG-CADBVGFASA-N 403.479 0.634 0 1 HCAF C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)O)[C@@H]12 169293270 QHOZSLCIKHUPSU-PJCRQBSOSA-N 411.495 0.959 0 1 HCAF Cc1c2c(nn1C)[C@]1(N[C@H](C(=O)O)C2)C(=O)N(n2c(C)nnc2C)C2=CCCC[C@H]21 962708605 JDSIFTQYRCNNMB-SIFCLUCFSA-N 411.466 0.593 0 1 HCAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n2cc(CCC(=O)O)nn2)O[C@@H]1C 2178320004 WCCBYZFYBNEBRP-NVWDOQPHSA-N 413.383 0.008 0 1 HCAF CN1[C@H]2CCN(Cc3ncc[nH]3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccs1 2356748652 OJSFVCQNKIRYHT-ALKREAHSSA-N 416.551 0.941 0 1 HCAF COCCCN1C(=O)[C@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N(C)C)=C1C 199355586 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CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN(CCN)CCO 82082096 RMDWNWXMVWJHRH-MRXNPFEDSA-N 424.523 0.954 0 1 HCAF CN(C)Cc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1 95904536 QPXYBLAGGYOKBH-BHIYHBOVSA-N 423.539 0.617 0 1 HCAF C[C@@H]1O[C@H](OCCCCCCn2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H](O)[C@H]1O 253861498 CCRGCIDFEWLDFM-CKHSFURWSA-N 409.487 0.297 0 1 HCAF CC1CCN([C@@H]2[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)O[C@@H](CO)[C@@H]2O)CC1 2356302569 ZEYJVVHUUXHUCG-FJIDUMEYSA-N 418.943 0.839 0 1 HCAF Cc1cc(O)cc(O)c1C(=O)OC[C@H](O)[C@H](O)COC(=O)c1c(C)cc(O)cc1O 2356365646 PMCZCBBEXYZDFW-IYBDPMFKSA-N 422.386 0.861 0 1 HCAF CCCN(CCc1cccc(OC)c1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O 13778783 BCFJLDKEDRAZBZ-QXAKKESOSA-N 419.478 0.676 0 1 HCAF CC(C)NC(=O)N1CCN(C(=O)c2cccs2)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O 25429565 ZDFRFXMYNDXJND-ZIAGYGMSSA-N 421.523 0.387 0 1 HCAF biogenic CC[C@]12C=CCN3CC[C@]4(c5ccc(O)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 33913809 MNCVVTFLNVITRD-WQMAJOMYSA-N 400.475 0.768 0 1 HCAF in-vitro Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1 59727187 PNKDYHXWXNUKQK-BGTOTAHLSA-N 406.387 0.304 0 1 HCAF CCOC(=O)[C@@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](P(=O)(OCC)OCC)N(C)O1 84723581 QDJITGLPFCUQTK-BLLLJJGKSA-N 419.371 0.920 0 1 HCAF OC[C@H]1O[C@H](OC(COc2ccccc2)COc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 103269534 BUKPHDMXJOXEGW-MJCUULBUSA-N 406.431 0.330 0 1 HCAF CNc1nc2c(CC[C@H]3O[C@@H](OC)[C@H](O)[C@@H]3OC)c3nc(N)nc(O)c3cc2[nH]1 263620254 AYNKUXIALNGELF-DSPGLSBSSA-N 404.427 0.515 0 1 HCAF in-vitro CSC1=NC(=O)CCN1[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17222604 AMBHRAQWYQTWTM-PMOUVXMZSA-N 402.425 0.089 0 1 HCAF Nc1nc(N)c2nc(CNc3ccc(CN[C@@H](CO)CCC(=O)O)cc3)cnc2n1 29232543 HNLPVFRWEJSPDQ-CYBMUJFWSA-N 412.454 0.512 0 1 HCAF CCC[C@@H]1COc2cc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)ccc21 29465753 BPIZXCNRCFADOU-TWONMFGFSA-N 419.474 0.689 0 1 HCAF O=C(C[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1 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424.385 0.657 0 1 HCAF COC(=O)[C@@H](COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(C)=O 5856421 AWZGVLGTTYQWQO-PMGBHYCQSA-N 407.375 0.771 0 1 HCAF O=C1NC(=O)[C@H]2[C@@H]1[C@@H](c1ccccc1)N1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H](c3ccccc3)N21 19171744 ZGOMYWGKPKIJLV-SISKNIMQSA-N 402.410 0.298 0 1 HCAF COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(C)=O)C2=O)CC1 36248191 GKLSRXWQPMCFDA-KRWDZBQOSA-N 402.495 0.861 0 1 HCAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](C(=O)O)[C@@H](C)O 145954155 MSXNXYZQFJXAKW-USBNGQNGSA-N 417.418 0.912 0 1 HCAF N[C@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587224460 ZUWMKWQAWZHYJX-MNOVXSKESA-N 418.385 0.192 0 1 HCAF O=C(c1ccccc1)c1ccc2cccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2n1 1857624271 RVKGLPXTBFFCSC-DENWASCKSA-N 411.410 0.645 0 1 HCAF Cc1cc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2c2c1C(=O)C[C@H](C)O2 2356405936 IRDPRBBMSJDQCP-BEKRYDHWSA-N 420.414 0.386 0 1 HCAF C[C@@H]1NC(=O)[C@H]2Cc3ccccc3N2C(=O)CNC(=O)[C@H]2Cc3ccccc3N2C1=O 2356800770 QGAQNBBMPPLZJS-MJXNMMHHSA-N 418.453 0.537 0 1 HCAF O=C(CCc1ccccc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 4557298 NLGUKXQDDTZCDG-YNWKUBOOSA-N 420.414 0.092 0 1 HCAF in-man N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](CCC(=O)O)C(=O)O)CC1 8517201 TUXSMUAPRSHYDK-JKSUJKDBSA-N 405.451 0.229 0 1 HCAF biogenic CO[C@@H]1N([C@@H]2C[C@@H](F)[C@H](CO)O2)C(=O)NC(=O)[C@@]1(C)I 40487288 ZTVDGQHBVYOWTI-GAVXTSKDSA-N 402.160 0.150 0 1 HCAF CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1 72318115 LECOXVSYFKTZFV-AGRFSFNASA-N 403.431 0.200 0 1 HCAF in-vitro CCc1ccc(S(=O)(=O)NC[C@H](CN2CCOCC2)OP(=O)(O)O)cc1 87722722 XFGULWIEUBKFRY-CQSZACIVSA-N 408.413 0.337 0 1 HCAF COCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1 95907586 UPVCWZZYHIDEAZ-PVAVHDDUSA-N 400.497 0.335 0 1 HCAF CC(=O)CC[C@H]1C(=O)[C@@]23[C@@H](C(=O)[C@H](O)[C@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O 102271384 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406.460 0.892 0 1 HCAF COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356323731 MRFWRRIFBOKMGW-KYHREEPGSA-N 422.430 0.989 0 1 HCAF COc1cc(C=CC(=O)N2CCN(CC(=O)NC(C)(C)O)CC2)cc(OC)c1OC 2356524053 OGZVXWOHKGVXEA-UHFFFAOYSA-N 421.494 0.714 0 1 HCAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3ccc(OC)cc3)[C@@H](O)[C@H]2O1 2356671378 XQQZXQCSHLUBQW-APWQULEDSA-N 423.466 0.255 0 1 HCAF CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H]1CCC(=O)N1)[C@H]1Cc2cccc(O)c2C(=O)O1 2356716108 CCOHPHRFRLRTHQ-PHXPKGLYSA-N 420.462 0.005 0 1 HCAF COC(=O)[C@H](CC(=O)O)NC(=O)C1=C[C@H](Oc2ccc(C)c(C)c2)[C@@H](O)[C@H](O)C1 6234132 JTQGXXRSBACKKP-DFGXFYAUSA-N 407.419 0.235 0 1 HCAF biogenic NC(=O)c1ccc[n+](CCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)O)c1 27200799 GQHMRZADTBCRPH-ZWKOTPCHSA-O 415.470 0.088 0 1 HCAF N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O 29042102 HVWYYWIRLPBRTO-JSGCOSHPSA-N 421.299 0.719 0 1 HCAF biogenic,in-vivo 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O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c(O)c12 257542989 SMAOYVRZZNEFSX-HDWLQKCTSA-N 418.354 0.395 0 1 HCAF endogenous,in-man Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@@H]2O1 2356500988 JVCGVBXRKSCDBQ-QBSBYYDBSA-N 419.457 0.036 0 1 HCAF C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)c3C(=O)O2)O1 2356717572 UPNGLWVUIIOJCW-DREVCDIPSA-N 424.446 0.639 0 1 HCAF NC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1 34661376 SLYPMORLYIBWOV-UHFFFAOYSA-N 415.479 0.924 0 1 HCAF COc1ccc(/C=C\c2cc(O)cc(O)c2)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 263637507 NMZBFHDKUAVGLR-CFZCYBNISA-N 420.414 0.456 0 1 HCAF CCOC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)[C@H](O)[C@H]2[S@]1=O 299812004 KDBBEZMVTNNNFG-GWTSEDBWSA-N 412.460 0.592 0 1 HCAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c[nH]c(=N)[nH]c-3n2)cc1 586940363 NTTJKVSPUQCGDP-AWEZNQCLSA-N 415.479 0.667 0 1 HCAF C[C@H]1CN(C#N)C[C@@H]1N1CCN(c2cccc(N3CCN(C)CC3)c2)S1(=O)=O 1857546790 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O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=S)NC3CC3)CN12)NCc1cccs1 2356811012 BDGFRPWQCZYSHR-SQWLQELKSA-N 421.592 0.712 0 1 HCAF NCCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1)C(=O)O 13649858 IAULGWQSTZBGIY-HNNXBMFYSA-N 424.465 0.723 0 1 HCAF NC(=O)[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 28826938 NYLHETTZSXZKHV-OAHLLOKOSA-N 413.459 0.564 0 1 HCAF O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1 95677963 ZEQYNXCYKJRRAG-QYZOEREBSA-N 423.485 0.189 0 1 HCAF O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95903725 IBHKVODCZBMBQZ-FHWLQOOXSA-N 411.543 0.430 0 1 HCAF CN(C)C(=O)c1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 587218510 HFFOYPXXDZRRJO-CMPLNLGQSA-N 405.411 0.089 0 1 HCAF COc1ccc(Cn2cc(C(=O)NCCCNC(=N)N)nn2)cc1Br 653782603 RYIFMCQKNRVTBB-UHFFFAOYSA-N 410.276 0.700 0 1 HCAF COC(=O)C[C@H](CN1CCCC1)NC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1 26176209 QGUWDBBQJWKCPA-SJORKVTESA-N 415.494 0.997 0 1 HCAF O=C(C[C@@H]1CNCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35270402 NVRGDTHDSIEZRY-MRXNPFEDSA-N 421.461 0.876 0 1 HCAF CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)O 45298434 OPYWFKAGSDMDJP-KKUMJFAQSA-N 414.503 0.047 0 1 HCAF CC1(C)[C@H]2C[C@H]1CC[C@@H]2CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 169342692 SGYZFLIRXVUROQ-VRRGYIJSSA-N 403.483 0.922 0 1 HCAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586936838 ARMHSQXJEQBJKL-SNVBAGLBSA-N 412.497 0.586 0 1 HCAF O=C(C[C@H]1CC[C@H](N2CCNCC2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O 1857581533 LVKWSYSNJHCTLZ-ZVZYQTTQSA-N 415.299 0.678 0 1 HCAF CC(=O)N1CCC(C(=O)N2CCN3C(=O)[C@H](Cc4cccs4)NC(=O)[C@H]3C2)CC1 4260180 SPNOXRMQMRVVEN-DLBZAZTESA-N 418.519 0.087 0 1 HCAF biogenic CCCCC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13558325 UYUQZYKZWDOCAL-OXQGGJHDSA-N 404.427 0.058 0 1 HCAF CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H]1CCCO1)[C@H]1Cc2cccc(O)c2C(=O)O1 40423666 SPKBVDIVCYEUDB-DRACIFKTSA-N 407.463 0.905 0 1 HCAF O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2 95906832 QGLUNKSPMGXQAS-MPGHIAIKSA-N 406.435 0.303 0 1 HCAF COCC(=O)N[C@@H]1CCN(c2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)C1 299879770 LFMJFFRIAZYJSH-QWHCGFSZSA-N 419.482 0.781 0 1 HCAF COc1cc2c(oc3c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cccc32)c(OC)c1O 2356619712 RBAWAVDROAHWEW-HIRSSSGKSA-N 422.386 0.488 0 1 HCAF CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)CN(C)C(=O)c2ccccc2)C1 4547195 RUXHRJVJKQPJDO-QZTJIDSGSA-N 405.495 0.653 0 1 HCAF O=C(O)Cc1ccc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)cc1 95566265 CHWLLACPLUSIKM-JFHUYLGKSA-N 404.415 0.297 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)O 587218065 GLCHJQJHLVHJSR-RNFRBKRXSA-N 404.210 0.569 0 1 HCAF COc1cc([C@H](O)[P@](=O)(O)CC[C@@H](N)C(=O)O)cc(OC)c1OCC(=O)O 1772624967 JDWNQHDRUKKAKP-RFAUZJTJSA-N 407.312 0.231 0 1 HCAF CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccncc3)[C@@H]2O)cc1 2356287195 DTESWEYAWHBJAK-FGTMMUONSA-N 405.476 0.133 0 1 HCAF OC[C@@H]1O[C@H](n2cnc3c(NCC4=CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36271917 BEPRQXGEYGEJMG-VZRKHXGSSA-N 409.446 0.880 0 1 HCAF O=C(O)c1c(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1/C=C/c1ccccc1 36374481 UPCRMPLOWXXPFK-BBJUHDLFSA-N 418.398 0.440 0 1 HCAF OC[C@H]1O[C@H](n2cnc3c(NC4C5CC6CC(C5)CC4C6)ncnc32)[C@H](O)[C@@H]1O 48998154 LTMFYRVKSAPKOI-YSQFMBJFSA-N 401.467 0.674 0 1 HCAF Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N 49109415 IDCKXHIGLKQWMM-UHFFFAOYSA-N 423.424 0.286 0 1 HCAF in-vitro COC(=O)[C@]12CC[C@@]34CC(=O)[C@H]5CN(CC[C@@H]3O)[C@H]4[C@]51c1ccc3c(c1N2)OCO3 2356593295 GFMJIBZTXMWGAU-GJOOFFLSSA-N 412.442 0.808 0 1 HCAF CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1 2356825089 HBVUSDSQQACIHY-BYLYOGNISA-N 420.554 0.613 0 1 HCAF NC1=N[C@@]23N(CCC[C@]2(O)N1)C(=O)c1cc(Br)c(Br)n13 13309066 LERJEFMIFQBNIN-GHMZBOCLSA-N 405.050 0.480 0 1 HCAF biogenic O=C(/C=C\c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CCCC[C@H]1O 299836403 ZTMPDTJBTNGZJH-HVJXEWRASA-N 424.446 0.076 0 1 HCAF NS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1 586942929 UEQAZJBLFLDCER-UHFFFAOYSA-N 415.884 0.780 0 1 HCAF Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COCc1ccccc1 13115937 BGKLKBKVZRCUJW-NSHDSACASA-N 409.240 0.764 0 3 HCAF CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccccc3)nn2)[C@H](C(=O)OC)C1 96019808 TXJRCANFLKDYHD-SFHVURJKSA-N 421.523 0.725 0 3 HCAF N=C(N)c1ccc(C(=O)NCCOc2cc(C(=N)N)ccc2CC(=O)C(=O)O)cc1 13518263 ZSXKVVVADMTYQB-UHFFFAOYSA-N 411.418 0.260 0 1 HCAF CC(=O)N(C)C1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772582646 ALHRGDOFQACAEL-UHFFFAOYSA-N 424.509 0.724 0 1 HCAF CC(=O)CC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](O)[C@@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2 2356613380 JIJFHTDFMJZANE-ZRMIYPNXSA-N 422.518 0.805 0 1 HCAF Nc1nc2[nH]c(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 40973976 LHMUZCZEUVKRGD-ZDUSSCGKSA-N 413.390 0.472 0 1 HCAF CCCCOC(=O)C[C@@H](CCc1ccccc1)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 45506398 JJNDFNDBAISVMO-UIVYVLBTSA-N 412.479 0.538 0 1 HCAF N[C@H](Cc1nc2ccc(Br)nc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587221998 XKDXDBDEXCXCQT-HTRCEHHLSA-N 414.216 0.024 0 1 HCAF O=C1CN(c2nc(-c3cccnc3)cc(N3CCC(N4CCOCC4)CC3)n2)CCN1 1857585292 UBKKIQIQTFVAHS-UHFFFAOYSA-N 423.521 0.776 0 1 HCAF CC(=O)OC[C@]1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@@H]3[C@]23CO[C@H](O)[C@H]31)[C@H](C)C4=O 2356674945 ZXTRCQHZIKZWRN-QEFKGRQESA-N 422.474 0.819 0 1 HCAF COCCNC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F 3020956 DSRGQMBXYKGIQK-UHFFFAOYSA-N 402.444 0.730 0 3 HCAF O=C(O)[C@@H](O)[C@@H](Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1O)C(=O)O 14708532 DGJSSBCAHRQASY-DOTOQJQBSA-N 418.310 0.854 0 1 HCAF endogenous,in-man O=c1cc(-c2ccccc2O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12 15058192 XKKIRVNUMZENAQ-CRSSMBPESA-N 416.382 0.344 0 1 HCAF OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3O)c2)[C@@H](O)[C@@H](O)[C@@H]1O 15112120 GGQVPULXXVQLRT-RCFRQGPLSA-N 406.387 0.153 0 1 HCAF endogenous,in-man O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CCOCC2)O1)N1CCOCC1 95885617 KEQRKTROCGMOEQ-NMLBUPMWSA-N 412.527 0.271 0 1 HCAF COCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1 95907583 UPVCWZZYHIDEAZ-BHYGNILZSA-N 400.497 0.335 0 1 HCAF O=C(/C=C\c1ccc(O)cc1)O[C@H]1[C@@H](O[C@H]2CCCC[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 238785348 ZTMPDTJBTNGZJH-XBFQIWTFSA-N 424.446 0.076 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(Br)cc2[nH]1)C(=O)O 587217817 DNJLGNWBNRKJJQ-PSASIEDQSA-N 413.228 0.629 0 1 HCAF O=C([C@@H]1SN[C@@H]2C(=O)N(C3CC3)C(=O)N[C@@H]21)N1CCN(c2ccc(F)cc2)CC1 618016731 DNUBXQBDJYUUJX-HRCADAONSA-N 419.482 0.546 0 1 HCAF O=C1[C@H]2C[C@H](O)CN2C2(CN(C3CCOCC3)C2)C(=O)N1Cc1cccc(Cl)c1 2356297969 HHTINMWSMGKDPH-ZWKOTPCHSA-N 419.909 0.877 0 1 HCAF O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 2356432634 HPMCYOSTTZQBAP-MLYQTUFZSA-N 402.399 0.572 0 1 HCAF CNc1ncnc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O 3972775 AUZJPSRVAZOKSZ-UHFFFAOYSA-N 411.248 0.093 0 1 HCAF Cc1cnc(C(=O)[C@@H](O)CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c12 6072062 ZNCHNBXDOIQLBI-ATDWDLDYSA-N 416.430 0.412 0 1 HCAF in-vitro C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4n(C)cc[n+]4C)C3)[C@H](C)[C@H]12 29211081 DQQRFEBCAXFNHO-VDXKCRADSA-O 421.543 0.010 0 1 HCAF C[C@]12CC[C@H](O)C[C@H]1C[C@@H]1O[C@]13[C@H]2[C@H](O)C(=O)[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@@]13O 31771343 ACXJWHRFZUSCNC-JRGULWEFSA-N 418.486 0.885 0 1 HCAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)C3CCCC3)O2)CC1 95885231 UEZJAXYPVHINQW-NMLBUPMWSA-N 423.554 0.477 0 1 HCAF COc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1 1857557743 DJCQXGOUADKWGT-CXAGYDPISA-N 406.416 0.611 0 1 HCAF CS(=O)(=O)c1ccc(OCC2(CNC(=O)c3cccnc3)C[C@@H](O)[C@H](O)C2)cc1 2356298620 OSLXAYFNXXROPH-QZTJIDSGSA-N 420.487 0.796 0 1 HCAF CC=CC=CC1=Cc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]3O)c(O)c2CO1 2356415749 UZKSDYSVVKHBHE-SVZPGXKISA-N 422.430 0.934 0 1 HCAF CN(Cc1ccccc1)Cc1cn(C[C@@H]2O[C@H](CC(=O)NC3CC3)[C@@H](O)[C@H]2O)nn1 2356871089 XXCIDUBWPBIXJO-JYRKZWEQSA-N 415.494 0.068 0 1 HCAF CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)c1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C 13557406 IUYIZWLGOGKOJL-ULQDDVLXSA-N 421.494 0.534 0 1 HCAF CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)C1 13805493 YNISUJORBQFQCR-HLTSFMKQSA-N 423.259 0.406 0 1 HCAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4cncnc4)CO[C@@H]32)cc1 36366875 YDXOECMQGVNQGS-BSDSXHPESA-N 422.449 0.333 0 1 HCAF biogenic C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1 95676446 VZQKOZAJNGTVKC-NBYUQASBSA-N 419.522 0.611 0 1 HCAF CS(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1Cc2ccccc2C1 217098562 ZFGQJGOJKCINNR-QGZVFWFLSA-N 404.488 0.962 0 1 HCAF O=C1NC[C@H](CCC(=O)N2CCCCC2)N2C[C@@H](NCc3ccc(CO)o3)C[C@H]12 2356837267 LIPPEIRZZZROOH-TXPKVOOTSA-N 404.511 0.596 0 1 HCAF CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)COc1ccccc1 14952659 UNDRJKIVVRVHCU-KRWDZBQOSA-N 419.459 0.980 0 1 HCAF C[C@H](Cc1ccccc1)Nc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36272672 AFGIPPYXJOHAOE-ZXXATBGUSA-N 400.439 0.063 0 1 HCAF CN(C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1 71316574 INIYKHLTCFVPKO-PMACEKPBSA-N 414.554 0.855 0 1 HCAF C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1 95676461 VZQKOZAJNGTVKC-GSEOLPGOSA-N 419.522 0.611 0 1 HCAF CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1 95904533 QPXYBLAGGYOKBH-UHOSZYNNSA-N 423.539 0.617 0 1 HCAF CC(=O)C[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 95921483 KKIJUXRSNZULRX-SDBHATRESA-N 411.802 0.802 0 1 HCAF NCCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O 169344129 RPLNUPRHMDDDPQ-LBPRGKRZSA-N 418.313 0.717 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356444999 QUUXGUXWWVHPPP-VIYGXFRKSA-N 416.382 0.344 0 1 HCAF O=c1nc(O)c(C=C(Br)Br)nn1[C@H]1C[C@@H](O)[C@@H](CO)O1 27883932 BSCKXMCBGLWAMV-ATRFCDNQSA-N 413.022 0.073 0 1 HCAF NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(N3Cc4ccccc4C3)ncn2)C[C@@H]1O 114583838 GUKGTVMKUPBWOJ-XHSDSOJGSA-N 406.464 0.735 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)O 2356477061 WEMYTDDMDBLPMI-HPBDAGMYSA-N 406.527 0.786 0 1 HCAF COc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4cccnc4)C3)C2=O)cc1 2356696081 HNNYWASHPVDYFO-AZUAARDMSA-N 422.485 0.649 0 1 HCAF Cn1ccnc1CN1C(=O)CO[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]21 2356697929 XGDLOHQBLSMVAQ-IAGOWNOFSA-N 404.492 0.435 0 1 HCAF COc1ccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@H](O)[C@H]2O)cc1 2356735346 PGOWBSIHDKICEH-FMWKFLBASA-N 413.474 0.935 0 1 HCAF CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 36235023 SMTMVQYFEYQNHP-HNNXBMFYSA-N 417.553 0.470 0 3 HCAF CC(=O)N1CCN(C)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 14979287 GSRXDJJWRKFNRV-HNNXBMFYSA-N 417.441 0.390 0 1 HCAF CC(C)NC(=O)N1CCN(C(=O)c2cccs2)[C@H](C(=O)N[C@@H]2CCCNC2=O)C1 25434692 NYKDLWVAIFOAJH-KGLIPLIRSA-N 421.523 0.387 0 1 HCAF biogenic CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc4c(c3)OCCO4)[C@@H]2SC1 27406852 XZOXHMAYQQWWMF-DCGLDWPTSA-N 405.432 0.216 0 1 HCAF CNC(=O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H](C(=O)NCc2ccc(OC)cc2)N(C2CC2)C(=O)[C@H]13 169293266 WCABQFWWLJVNMK-UDDBWUTJSA-N 411.458 0.370 0 1 HCAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)c2N)C1 586956073 ZVRPGKXMQPCNIS-UHFFFAOYSA-N 421.504 0.777 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)c(O[C@@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c(O)c12 2356370174 YOGXDNZBJWULIM-RISVGRPXSA-N 418.354 0.007 0 1 HCAF COc1cc2c(oc3cccc(O)c32)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O 2356586447 AEVPZPZLCJZOJP-OCXLHJLWSA-N 408.359 0.185 0 1 HCAF CO[C@@H]1[C@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c(O)c(N)c(=O)oc3c2C)OC1(C)C 1729987 RXMJJPBQGFPXEP-CRNXPOROSA-N 424.406 0.743 0 1 HCAF biogenic CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)Nc2ccc(OC)cc2OC)[C@@H]3C1=O 12469421 IOKOOHJOGSEYAD-JPCHKZQCSA-N 416.430 0.987 0 1 HCAF Nc1nc(NCC[C@H]2C[C@H]3CC[C@@H]2C3)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 36273004 LMQZGKXQADOYED-ZBOLTQIGSA-N 404.471 0.258 0 1 HCAF COc1ccc(C(=O)Nc2nc(C)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)s2)cc1 72116234 HSSUAWJLRUNCMR-GZBLMMOJSA-N 410.448 0.227 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCCCO3 587220102 MPTHIRWXJYOAKL-NXEZZACHSA-N 406.395 0.548 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cncc(Br)c2[nH]1)C(=O)O 587221550 WBUHWSAMBQSSSM-HTQZYQBOSA-N 414.216 0.024 0 1 HCAF Cc1nnc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1 1857650215 NDVMZPHNWJYELF-UHFFFAOYSA-N 421.504 0.739 0 1 HCAF CC1=C[C@H]2[C@H](C(C)(C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@](C)(O)[C@@H]2CC1 2356545922 SCSWUPTYJNZVPY-NFJAEIRISA-N 400.512 0.715 0 1 HCAF CC(=C1C[C@H](C2=CC(=O)O[C@@H]2O)OC1=O)[C@]1(C)O[C@]2(O)CCC=C3C(=O)O[C@@H]1[C@]32C 2356672201 AEJHADUZLRGFQG-YRNNYNKESA-N 418.398 0.549 0 1 HCAF NS(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@H](Cc2ccc(F)cc2)C(=O)O)cc1 27646461 MBZGDEWEVBARAX-OAHLLOKOSA-N 423.422 0.015 0 1 HCAF CCC(=O)OC[C@H](CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)C(C)C 29547120 KTINAPZTGPBJED-AAEUAGOBSA-N 408.459 0.600 0 1 HCAF COc1cc(O)cc(/C=C\c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c1 257444650 IIISUZGWBIPYEJ-RQVLXQFJSA-N 404.415 0.750 0 1 HCAF endogenous,in-man Cc1c2c(nn1C)[C@]1(N[C@H](C(=O)O)C2)C(=O)N(n2c(C)nnc2C)C2=CCCC[C@@H]21 962708599 JDSIFTQYRCNNMB-AVYPCKFXSA-N 411.466 0.593 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c12 2356315832 MTJBJCRARIQVEC-LJDSDSDDSA-N 418.354 0.007 0 1 HCAF CC(C)C[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)NCC(=O)O 27552651 ZBJFZQCFEJKRRT-GFCCVEGCSA-N 402.498 0.236 0 1 HCAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(N)=O 82084215 HBHYMQMLNRHONR-GFCCVEGCSA-N 406.420 0.481 0 1 HCAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 95678241 KXCVLZMSFBFHGZ-KURKYZTESA-N 402.426 0.961 0 1 HCAF CCO[C@@H]1[C@@H]([C@@H](O)CO)OC(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587609576 NUXRCRDVFBZQBB-YVPIMLQTSA-N 416.382 0.776 0 1 HCAF O=C(CCc1ccccc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1O 2356411708 WYGKOEVMZIEYOD-TWUVWWFLSA-N 404.415 0.428 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)cc(-c3cc4ccc(O)cc4o3)c2)[C@@H](O)[C@H](O)[C@H]1O 2356469670 WWVMDZBSOTYXPY-RMMWZPCPSA-N 404.371 0.690 0 1 HCAF CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)[C@@H]2SC1 1846372 QFTZCQVZVRVDTD-KXBFYZLASA-N 414.487 0.728 0 1 HCAF biogenic O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN21)NC1CC1 12530539 ZMQALNASQSGXBX-UXLLHSPISA-N 424.498 0.104 0 1 HCAF biogenic O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO)c1cnccn1 95905950 PPLGVQFSWLGRIF-ZVZYQTTQSA-N 420.491 0.484 0 1 HCAF CCN1C[C@@H]2CC[C@H](OC)[C@]34[C@H]1[C@@](O)([C@@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 255209188 FHJXOGXXDNBSMN-JGRRBICDSA-N 423.550 0.254 0 1 HCAF N=C1NC(=O)C(=C[C@@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)N1 2356670748 AOPZOWUSQQHDPT-SCSAIBSYSA-N 421.049 0.168 0 1 HCAF CSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](CCC(=O)O)C(=O)O)CC1 8488316 FVZPLBMAHYMGFP-CLRIEMFWSA-N 417.528 0.424 0 1 HCAF biogenic CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(C)S1(=O)=O 13861443 QLCXYAHOWGNDHH-ZRNYENFQSA-N 422.503 0.725 0 1 HCAF COc1cc(/C=c2\[nH]c(=O)/c(=C/c3ccc(OC)c(OC)c3)[nH]c2=O)cc(OC)c1 28020670 RPXQCTHHMHDGJJ-XFQWXJFMSA-N 410.426 0.755 0 1 HCAF CCCc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1 29130501 XVHUBLYBAOVMGO-GJZGRUSLSA-N 406.556 0.740 0 1 HCAF CC/C=C1\COc2cc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)ccc21 29464885 YYVNUQRYNIBQLI-SZVDBDIBSA-N 417.458 0.598 0 1 HCAF COc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271864 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CNNUKFIXGVQJSF-CULFCCOHSA-N 418.398 0.925 0 1 HCAF in-man COc1cc(O)c2c(O)c3c(cc2c1)C[C@@]1(O)CC(O)=C(C(C)=O)C(=O)[C@@]1(O)C3=O 14293958 CHBGBJNXHMNLOQ-NHCUHLMSSA-N 414.366 0.835 0 1 HCAF biogenic,in-vitro CNc1ccnc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 29398874 MQQDCUQFISLLSX-AEJSXWLSSA-N 424.243 0.348 0 1 HCAF COc1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1OC 299822350 OIBBYUFUTJIORK-UHFFFAOYSA-N 405.436 0.708 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587221838 QRGHPOGAEJFXBF-BQBZGAKWSA-N 414.321 0.709 0 1 HCAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=S)NCc3ccco3)CN21)NC1CC1 2356863314 VETFUFBSOJCYLV-FMKPAKJESA-N 405.524 0.244 0 1 HCAF CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 36235028 SMTMVQYFEYQNHP-OAHLLOKOSA-N 417.553 0.470 0 3 HCAF CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] 66078883 MIQULQIKSLFHRO-IOASZLSFSA-N 412.418 0.625 0 1 HCAF CC(C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc2c(ccc3ccc(=O)oc32)o1 14618591 RGKKEFIQHJTNIY-LJNYTWTNSA-N 406.387 0.591 0 1 HCAF endogenous,in-man COC(=O)/C=C1\S[C@@H]2[C@@H](NC(=O)[C@@H](O)c3ccccc3)C(=O)N2C(C(=O)O)=C1C 28235144 YYGFFZRVMOFULB-YWLCJMJSSA-N 418.427 0.535 0 1 HCAF CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O 40953965 CGOMLRVFZYLLDP-MRXNPFEDSA-N 403.483 0.593 0 1 HCAF Nc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49020599 KJKFKPBXDIKYEF-VSBTWAGUSA-N 406.830 0.286 0 1 HCAF NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc(N[C@H]3CCc4ccccc43)n2)C[C@@H]1O 114584163 YRWJIWOAJDDQTQ-XRGAULLZSA-N 420.495 0.743 0 1 HCAF O=c1oc(-c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc2ccccc12 138278391 QJMBQROXERHDHA-GQUPQBGVSA-N 400.383 0.639 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(C(F)(F)F)ncc2[nH]1 587221547 WACYHBGBKHLWGO-RQJHMYQMSA-N 403.317 0.801 0 1 HCAF CC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772620916 IIBITJPFRWMPFL-HNNXBMFYSA-N 410.482 0.336 0 1 HCAF CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 13132702 AXEPVEFRGDVBNM-PRRDBKRISA-N 403.460 0.683 0 1 HCAF CN(C(=O)C[C@@H](N)CCCCN)[C@H]1CNC(Nc2nc3ccccc3s2)=NC1=O 26579373 RUPZPLASZRGFFA-JSGCOSHPSA-N 417.539 0.867 0 1 HCAF CN[C@@H]1CC(=O)O[C@H]1[C@@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 28007518 IUVJRJZBHWZHOY-XFJQVIQYSA-N 420.462 0.269 0 1 HCAF C[C@H](O)[C@H](NC(=O)C1CCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)O 35780637 AIMZKWFDCYHWKM-XZOAIXRZSA-N 416.478 0.227 0 1 HCAF biogenic Nc1nc(I)nc2c1ncn2CCCCOP(=O)(O)O 43069066 VHEWTDULOJPVES-UHFFFAOYSA-N 413.112 0.903 0 1 HCAF COc1nc(N2C[C@H]3[C@@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(C)c1F 205391450 RAJFOQGJKWKNCJ-UGSOOPFHSA-N 420.470 0.607 0 1 HCAF CCOC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)[C@H](O)[C@H]2[S@@]1=O 299812002 KDBBEZMVTNNNFG-SQHFSSSSSA-N 412.460 0.592 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3Cl)[C@H](O)[C@H]2O1)N1CCOCC1 2356290635 YHFSYQWSKVTGNF-DRACIFKTSA-N 411.886 0.359 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3Cl)[C@@H](O)[C@H]2O1)N1CCOCC1 2356290637 YHFSYQWSKVTGNF-GJSASXELSA-N 411.886 0.359 0 1 HCAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3cc(OC)c(OC)cc32)[C@@H]1O 2356379383 RMSGORLEEWKYAR-SFFUCWETSA-N 406.439 0.788 0 1 HCAF CC(C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O 2356411468 PWQKQVLQUSQBJV-KRIJNKCKSA-N 414.495 0.552 0 1 HCAF CC1=CC[C@@H]2C1=CC1=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356524431 DIMGVNQUUYBHQU-OVRLBIBNSA-N 408.447 0.100 0 1 HCAF COC(=O)[C@]1(O)[C@H](O)[C@@]23C=CCN4CC[C@@]5(c6ccc(OC)c(O)c6N[C@@]15CC2)[C@@H]43 2356535136 XWCPEWKDCBONQW-QRGGPHLOSA-N 414.458 0.506 0 1 HCAF CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C)C1=O 3875061 SIIRBDOFKDACOK-DOTOQJQBSA-N 414.506 0.994 0 1 HCAF biogenic CC(C)NC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O 8624269 SNRWQXYYCQNTNH-LQKXBSAESA-N 406.888 0.022 0 1 HCAF biogenic Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1NC(=O)c1ccc2cccnc2c1 27216271 FBFXYFZMGPGDBG-KGZPDETFSA-N 421.417 0.006 0 1 HCAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CO)(CO)CO)n1 28468312 QMPBIUKZVSLCKT-UHFFFAOYSA-N 418.446 0.577 0 1 HCAF COCCNC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1 95907587 UPVCWZZYHIDEAZ-USXIJHARSA-N 400.497 0.335 0 1 HCAF COc1cc2c(cc1OC)[C@](CO)([C@@H](O)CO)N(C(=O)c1ccccc1N)CC2 963147420 XILWNYQEZBMEMA-PZJWPPBQSA-N 402.447 0.525 0 1 HCAF CN1[C@H]2CCN(Cc3ccc(O)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCOCC1 2356838113 LQHRKTQZSPRDDB-SLYNCCJLSA-N 416.522 0.404 0 1 HCAF COCC(=O)N[C@@H]1CO[C@H]2[C@@H](n3cc(CN(C)Cc4ccccc4)nn3)CO[C@@H]21 2356871897 YMHGSROJFURIQB-BWPNAZKDSA-N 401.467 0.380 0 1 HCAF Cc1ccc(Cn2cc(CN3C[C@@H](N4CCN(C)CC4)CS3(=O)=O)nn2)cc1 96020949 UZSYCVGEEAVNNB-LJQANCHMSA-N 404.540 0.396 0 3 HCAF O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc21 14452742 HPMCYOSTTZQBAP-KTGXUMABSA-N 402.399 0.572 0 1 HCAF NCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1 27895048 XMLAVUKCNCSDGW-INIZCTEOSA-N 407.448 0.186 0 1 HCAF COCCOCCOC(=O)CCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(C)=O 45495858 ZFCKREBVECQGNN-IBGZPJMESA-N 422.478 0.406 0 1 HCAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCC3CC3)O[C@H](CO)[C@@H]1O2 95901455 YSCGDHRCRJHNHR-VGDUNAEUSA-N 410.492 0.969 0 1 HCAF CCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 299846869 SRNNNPJAWRYGLJ-MROOZSAMSA-N 412.483 0.842 0 1 HCAF O=c1c(O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12 2356667563 WSZYMULADWDREU-NKZDFZCZSA-N 402.355 0.689 0 1 HCAF COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61947179 QZISWPOFTMFJGJ-IGMJJTELSA-N 402.451 0.593 0 3 HCAF O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1 116099112 QHMLNHWLVROLCH-UHFFFAOYSA-N 423.491 0.809 0 1 HCAF Nc1cc(O)nc(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)n1 473109933 UMMNBRLOQFZHFL-UHFFFAOYSA-N 412.478 0.752 0 1 HCAF COc1cccc(CN2CC3(C2)C(=O)N(Cc2cccnc2)C(=O)[C@H]2C[C@@H](O)CN23)c1 2356290790 BTKSNTRXUGNCSR-UYAOXDASSA-N 422.485 0.649 0 1 HCAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2ccccc2)O[C@@H](CO)[C@H]1O 2356300622 JRDYKKWBBLCJAL-VNTMZGSJSA-N 406.504 0.586 0 1 HCAF COC(=O)[C@@H]1[C@H]2CC(=O)[C@]34CCN(C[C@@H]2[C@@H](C)O)[C@@]13N(C=O)c1c(OC)cccc14 2356429866 KICOXCZXROVOHV-UXLPFJIVSA-N 414.458 0.700 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 2356531087 PIJHQWMTZXDYER-VLQCVTHLSA-N 416.382 0.344 0 1 HCAF CC1(C)C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(ccc3ccc(=O)oc23)O1 2356553875 NIGLONYWICKNRC-USAPNAIVSA-N 408.403 0.212 0 1 HCAF NCCCC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)[C@H]1NCC[C@@H]1C(=O)O 2356700520 RRGFVWJOFGHRCK-FJIDUMEYSA-N 405.495 0.791 0 1 HCAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@](C)(O)[C@@H](C)[C@H]2OC(C)=O)OC1=O 2356784069 NCJSAZKFIQOZGZ-IAGWJMESSA-N 410.419 0.877 0 1 HCAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NC(=S)NCc3ccco3)CN12)NC1CC1 2356863316 VETFUFBSOJCYLV-IIAWOOMASA-N 405.524 0.244 0 1 HCAF CCCN(CCc1ccc(OC)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O 13778781 YXVWZXNBJBBMNW-QXAKKESOSA-N 419.478 0.676 0 1 HCAF COc1ccc(/C=C\c2cc(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)cc1 15112559 MFMQRDLLSRLUJY-HFCUSZIJSA-N 404.415 0.750 0 1 HCAF endogenous,in-man CC(C)[C@@H](NC(=O)[C@@H]1CSC(C)(C)N1C(=O)CCC[C@H](N)C(=O)O)C(=O)O 29549051 WJZLUMONEGOCKT-GMXVVIOVSA-N 403.501 0.474 0 1 HCAF CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]([C@@H](C)CO)[C@@H](C)O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O 49878525 AJXZBQQSUNZIHK-LTPNPRFESA-N 422.515 0.427 0 1 HCAF O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 59729945 PFJBHVURUOQVHW-TZYVJGCXSA-N 416.382 0.386 0 1 HCAF CN[C@@H](C)C(=O)N[C@@H]1CCCN([C@@H](C)C(=O)N[C@@H]2CCc3ccccc3C2)C1=O 64649398 NPTPYEHEGHCCEV-ILRDRHFLSA-N 400.523 0.764 0 1 HCAF COc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1 95578984 VOYFAOFWPPEKTF-NWDGLCLDSA-N 408.451 0.311 0 1 HCAF COCc1cn(CC[C@@H]2CC[C@@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)nn1 95907181 CYRTZVXHJYKGTM-OTWHNJEPSA-N 409.531 0.715 0 1 HCAF C[C@@H]1C[C@H](O)C=C[C@@H](O)[C@H](O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 1857742867 KRODDZHZLZSLCJ-NRMKKVEVSA-N 400.811 0.841 0 1 HCAF CS(=O)(=O)c1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(Cl)cn3)[C@@H]2O)cc1 2356296053 JTJMCXKXRVUHDL-HHARLNAUSA-N 413.883 0.756 0 1 HCAF CC(=O)O[C@@H]1CO[C@H](N2C(=O)C(=O)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4578480 RPCHJXYHOXHSLC-MYZZLAAOSA-N 405.359 0.367 0 1 HCAF CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 5962750 NZFCWALTLNFHHC-JYJNAYRXSA-N 423.466 0.227 0 1 HCAF COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1 12503804 YMXOXAPKZDWXLY-QWRGUYRKSA-N 401.445 0.396 0 1 HCAF in-vivo O=c1cc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)oc2cc(O)ccc12 15058218 GSZUGBAEBARHAW-HGJUEJDCSA-N 416.382 0.344 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 70455361 MTJBJCRARIQVEC-UHZRXMQZSA-N 418.354 0.007 0 1 HCAF biogenic,in-vitro COc1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@@H](C)CN3)cc1 82210928 DRMQAABOMWTWEI-HNNXBMFYSA-N 415.494 0.949 0 1 HCAF O=S(=O)(c1c(Cl)nc2sccn12)[N+]1=C2C=C(N3CCNCC3)C=N[C@H]2C=C1 101435826 ILEMGYGASMFTAK-LBPRGKRZSA-N 423.931 0.961 0 1 HCAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)O[C@H](CO)[C@H]1O 2356399282 RLNPPXKGXPJOIR-MTQWCTHYSA-N 424.494 0.725 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12 2356560756 DSZDHEUHWSJWKX-VLQCVTHLSA-N 416.382 0.344 0 1 HCAF C[C@H]1O[C@@H](OC(=O)C2=C[C@@H]3CC(C)(C)C[C@@]34[C@@H]2CC(=O)O[C@@H]4C)[C@@H](O)[C@@H](O)[C@H]1O 36374780 WMKFUKIIXMHXAL-KSMLVJSOSA-N 410.463 0.671 0 1 HCAF O=C1CN(Cc2cn3cc(-c4cccc(O)c4)nc(N4CCOCC4)c3n2)CCN1 73314239 JZHNJUGETBHFEO-UHFFFAOYSA-N 408.462 0.870 0 1 HCAF O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 100288756 JNSLCAFKRVTPDV-LXGFNABISA-N 417.531 0.869 0 1 HCAF O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 238780848 HEHKQMPTGIUPMG-WRIFWCAYSA-N 402.399 0.835 0 1 HCAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@H](O)[C@@H](O)C2)CC1 261135859 MALGNVZPLRYZHA-SRABZTEZSA-N 423.539 0.710 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c12 2356315834 MTJBJCRARIQVEC-LTFPLMDUSA-N 418.354 0.007 0 1 HCAF COc1cc(CO)ccc1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356512455 UFMHRCWIOQTPRQ-IYWGDAJJSA-N 420.414 0.231 0 1 HCAF CC1(C)[C@H]2CC[C@@]3(C)[C@@H](C2)[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@]13O 2356513174 VATYYKISSHYVBZ-KGHUAHNMSA-N 400.512 0.406 0 1 HCAF Cc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@@H]32)cc1 2356817548 DMFJCCSNCLVEEX-XCDZQEORSA-N 412.515 0.880 0 1 HCAF Cn1c(=O)c2c(nc(NCCCN3CCN(c4ccccc4)CC3)n2C)n(C)c1=O 103222953 QUXSGHITMJNDAB-UHFFFAOYSA-N 411.510 0.595 0 1 HCAF NS(=O)(=O)c1ccc(OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)cc1 218909727 ZVGMKXDAFOHODS-KRWDZBQOSA-N 419.503 0.248 0 1 HCAF CN1CCC(NC[C@@H]2O[C@@H]3C[C@H](CC(=O)NCc4ccc(F)cc4)O[C@@H]3[C@H]2O)CC1 2356288845 LQGOVDHNXDNOOW-DGYCAGFBSA-N 421.513 0.802 0 1 HCAF CC1=COC(=O)c2c(cc3cccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c2O)C1 2356414177 QOCKFMQPBNURLC-QYXUCWNHSA-N 418.398 0.341 0 1 HCAF O=C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1 35455213 WPPYDDRXZLFEFL-QOYSODECSA-N 418.398 0.225 0 1 HCAF O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1C[C@H](O)[C@H](O)[C@H](CO)O1 36160308 DKUVOIUBCISXDG-WBKMXMRLSA-N 420.414 0.827 0 1 HCAF Cc1cc(CNc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)nn1C 205044619 RVCZHAVBRQSTPQ-MLPAPPSSSA-N 408.426 0.533 0 1 HCAF COC(=O)c1ccnc2[nH]c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12 586942127 RQHWFLRJPIYRIR-UHFFFAOYSA-N 404.404 0.994 0 1 HCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1(Br)Br 1857755011 BXUWTGSIHBOBNS-NVMQTXNBSA-N 409.038 0.145 0 1 HCAF O=C1O[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2cccc(O)c21 2356507209 QHTLEMYROFSFNT-JBHGGXTISA-N 418.398 0.025 0 1 HCAF OC1=C[C@@H]2OC(c3ccc(O)cc3)=C(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)C=C2C(O)=C1 2356842956 NAGFUMOVDBZFCA-BHSWOKAISA-N 404.371 0.739 0 1 HCAF CC(C)=CC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@@H]1C(=O)N(C)CC(N)=O 25170625 AOPWGLZINWWWMV-JKSUJKDBSA-N 407.515 0.498 0 1 HCAF biogenic C=C(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCC(C)C)C(=O)[C@]1(CO)CO1 36443905 XMRSQXUAYNXWEE-FIKGOQFSSA-N 412.527 0.851 0 1 HCAF biogenic CCN[C@@H]1COCCN1c1nc(N2CCCCC2)nc(N2CCOC[C@H]2NCC)n1 58511970 PWXNHLBSLRYTNT-IRXDYDNUSA-N 420.562 0.406 0 1 HCAF O=C(O)[C@@H]1O[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@@H]1O 65748613 QWSAYEBSTMCFKY-CBNORAOZSA-N 404.371 0.539 0 1 HCAF biogenic,in-vitro COCCNC(=O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn2c1C 84691017 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Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO 95678150 IXKFMJFBYVYICU-OAGGEKHMSA-N 409.487 0.555 0 1 HCAF CCOC(=O)c1nnn(-c2ccccc2Br)c1[C@H](O)[C@@H](O)[C@H](C)O 103256635 FVGHVDJMVCMHDE-YZMDESFKSA-N 400.229 0.982 0 1 HCAF C[C@@H]1CC[C@@]2(O)[C@@]13C[C@@H](OC(=O)[C@@H]3OC(=O)c1ccccc1)[C@@]1(O)C(=O)OC[C@]12C 238769763 CDSYOSGDCPHTBK-KJTQCIAISA-N 416.426 0.983 0 1 HCAF O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](Oc2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 238784402 LSVVFMCBUROKKK-CEKNMCGLSA-N 418.398 0.541 0 1 HCAF CN(C)CCOc1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 587219844 LWMNVURESWBATL-TZMCWYRMSA-N 421.454 0.327 0 1 HCAF CN=c1[nH]ccn1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21 1857774226 VOVKUEBSMPEEHC-NEPJUHHUSA-N 422.511 0.392 0 1 HCAF Cc1cc2c(cc1O)[C@](C)(O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]2C(C)C 2356405604 YRGBVLZQUBQPAL-IWHCUPBNSA-N 412.479 0.237 0 1 HCAF CC(C)NC(=O)N1CCN2C(=O)[C@@H]3C[C@H](OCc4ccc(F)cc4)CN3C(=O)[C@H]2C1 2356853855 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N[C@@H](Cc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587217448 CPRIJJKYNOILSS-CBAPKCEASA-N 418.328 0.766 0 1 HCAF COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(C[C@H](O)CO)cc2OC)ccc1O 2356608061 BTLCLDUGJQOENR-GKCIPKSASA-N 424.446 0.787 0 1 HCAF CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCCNCCCNC1=O)P(=O)(O)O 3800927 JBPYFDANDIJWKB-HRCADAONSA-N 420.491 0.669 0 1 HCAF OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccccc2)CC3)[C@@H](O)[C@@H](O)[C@@H]1O 59727866 AAHNTCWRJBNODQ-UERYMFTHSA-N 404.415 0.637 0 1 HCAF O=C(O)c1c(/C=C/c2ccccc2)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95620665 GQIUCJBQLDCVPS-BNVRZUOOSA-N 418.398 0.440 0 1 HCAF endogenous,in-man CN1CCN(C(=O)C[C@H]2C=C[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)CC1 95677880 ZHYLMLAAZLDJNG-OLMNPRSZSA-N 406.458 0.796 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)cc2[nH]1)C(=O)O 587217818 DNJLGNWBNRKJJQ-SCZZXKLOSA-N 413.228 0.629 0 1 HCAF CS(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356304748 DQQSABCVPVZWAZ-ZSXDVEMLSA-N 420.579 0.527 0 1 HCAF O[C]1C=CC(=C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C=C1 2356814465 XLSAEJXQLFVCAD-MKNHVETJSA-N 403.363 0.571 0 1 HCAF CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NCCO)cn2)CC1 13818460 NOLYTKOJTQWZLS-UHFFFAOYSA-N 412.494 0.981 0 1 HCAF Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 38262552 VDHBMZRBPMTLGE-LBPRGKRZSA-N 413.390 0.472 0 1 HCAF in-vitro O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1 95675621 OPJMBNVAUHUOES-AABGKKOBSA-N 410.474 0.569 0 1 HCAF C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@@H]1O 253690189 CYASVTSOJNSQOI-DAMUEXJBSA-N 420.455 0.114 0 1 HCAF CCOC(=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(C(=O)OCC)C(=O)[C@@H]21 263596467 FRUVSBRVTWCWTD-MCBBMSHZSA-N 416.386 0.564 0 1 HCAF COC(=O)[C@H](NC(=O)C1=C[C@H](NC(=O)Cc2cccs2)[C@@H](O)[C@H](O)C1)C(C)C 2356305265 SOUGBATVECHNHL-XOSAIJSUSA-N 410.492 0.141 0 1 HCAF CC1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12 2356423526 CKTWBNGZIUMKLP-KBPUTSSSSA-N 412.479 0.116 0 1 HCAF C[C@H](O)C[C@@H]1CC[C@H](O)C=CC(=O)O[C@H](C[C@@H](C)O)CC[C@@H](O)C=CC(=O)O1 2356722262 BEERLEXZFIUGCD-RFSXOUPVSA-N 400.468 0.760 0 1 HCAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NC4CCCC4)[C@H]32)cc1 2356734592 ZUCAEHCYHURFQU-IGKNDFSCSA-N 405.520 0.927 0 1 HCAF COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc4ccccc34)[C@H]21 2356846109 OKEUKELKUFFIJZ-RFZNHBKKSA-N 415.515 0.776 0 1 HCAF COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CNCCN1C(=O)NC(C)C 25425941 GTVJKYUIMZMWGQ-SJORKVTESA-N 406.483 0.287 0 1 HCAF biogenic Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 28764831 WUCQGGOGHZRELS-XZBIERFOSA-N 421.841 0.295 0 1 HCAF investigational CC1(C)N=C(c2ccccc2)C(=O)N1[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)[S@@](=O)[C@H]12 169323041 YXPQOARZHNIVPL-ZKFINDEVSA-N 403.460 0.585 0 1 HCAF O=C(O)[C@H]1O[C@@H](Oc2cccc3oc(-c4ccccc4)cc(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O 299854410 YFZHQAJHLAMKEF-ZFORQUDYSA-N 414.366 0.731 0 1 HCAF O=c1cc(-c2ccc(O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 525915241 LYBPQLAQBKAQTC-ZNYHDOEXSA-N 418.354 0.395 0 1 HCAF biogenic Cc1cc(C)c2c(=O)n(C[C@@H](O)CN3CCN(CCOCCO)CC3)sc2n1 22875065 RVADDVIDKKPOOW-INIZCTEOSA-N 410.540 0.062 0 1 HCAF C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@@H](C(=O)O)n1cnc2ccccc2c1=O 35270963 WCYXOSYIQMJQDP-DQQPYCQWSA-N 420.425 0.965 0 1 HCAF biogenic COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)cc1OC 95566210 IXGXERVQEJXPMO-UHFFFAOYSA-N 406.464 0.583 0 1 HCAF O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO 95794006 OZJMNVHGPSQGCB-BJLQDIEVSA-N 421.542 0.683 0 1 HCAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCC1)N1CCOCC1 95881007 NPXMLHZXSVMZNU-SGLNWRHMSA-N 401.507 0.861 0 1 HCAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccoc4)C3)C2=O)cc1 2356566390 GKLQKYIYXCKFJN-IEBWSBKVSA-N 411.458 0.847 0 1 HCAF COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1cnc(C2CCCCC2)[nH]1 45290702 JGPKWAMRADVTEI-GJZGRUSLSA-N 407.519 0.248 0 1 HCAF COC[C@H](C)N1CCN(C(=O)OC2CCN(c3ccc(C(N)=O)cn3)CC2)CC1 223506714 AFRYPGHDTPQVRQ-HNNXBMFYSA-N 405.499 0.938 0 1 HCAF O=C1O[C@H]([C@@H](O)CO)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587356302 JGXCQFPLCWUNMJ-FSPMTTQMSA-N 402.330 0.477 0 1 HCAF COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(C)C)[C@H](O)[C@@H]2O)CC1 2356849358 PVMMCJGMYYGFPM-ZSXPUABSSA-N 407.511 0.221 0 1 HCAF O=C(O)CN1C(=O)[C@@H](N[C@@H](CCCCNCCO)C(=O)O)CCc2ccccc21 13737320 AAJMDXJCRACJMX-HOTGVXAUSA-N 407.467 0.214 0 1 HCAF CCOC(=O)CN[C@H]1[C@@H](NC(C)=O)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]12 17193712 CMWLJXGREFYGQC-UFGPKIGGSA-N 408.451 0.498 0 1 HCAF CCOC(=O)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 29401584 IINBFHGHOGPLHP-CRAIPNDOSA-N 404.444 0.921 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c3c(cc(O)c12)O[C@@H]1[C@H]3O[C@H](CO)[C@@H](O)[C@@H]1O 38498609 PCWAOEHIAAYHJX-WTLMAMESSA-N 414.366 0.786 0 1 HCAF CC(C)(CCS(=O)(=O)CCS(=O)(=O)CCS(=O)(=O)O)N(Cl)Cl 71341089 ZMQNMNZWJKQXCH-UHFFFAOYSA-N 420.358 0.482 0 1 HCAF NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2ncnc3[nH]c(-c4ccccc4)nc23)C[C@@H]1O 114582810 NEMRBWQVVJBHKJ-XQQFMLRXSA-N 405.436 0.758 0 1 HCAF COC(=O)[C@]1(O)[C@H](O)[C@@]23C=CCN4CC[C@@]5(c6ccc(OC)c(O)c6N[C@]15CC2)[C@@H]43 238764950 XWCPEWKDCBONQW-BPORMVBISA-N 414.458 0.506 0 1 HCAF C[C@]1(F)[C@@H](n2cc(I)c3c(N)ncnc32)O[C@H](CO)[C@H]1O 73197209 PVTGKZYFQUNBNM-RMEKTUJTSA-N 408.171 0.597 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 104874329 KYQZWONCHDNPDP-OSTWSGHESA-N 416.382 0.344 0 1 HCAF CO[C@@H]1[C@H](CN[N+](=O)C[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC)O[C@H]2OC(C)(C)O[C@H]21 299815390 FULYKTGZLFGGEL-YDWXIUAXSA-N 419.451 0.053 0 1 HCAF COCCN(CCOC)c1cc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)ccn1 1857553931 HHWARYHKRMMZCA-QGZVFWFLSA-N 424.527 0.103 0 1 HCAF Cc1cc(C(=O)N[C@@H]2C[C@H](COc3ccc(S(C)(=O)=O)cc3)[C@H](O)[C@@H]2O)nn1C 2356295477 VWSDNJWVFULEQE-ZYRRHWMLSA-N 423.491 0.051 0 1 HCAF CN1[C@H]2CCN(Cc3ncc[nH]3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccccc1 2356299507 JCDGJSWLIWZPEN-LQWHRVPQSA-N 410.522 0.879 0 1 HCAF O=C1C[C@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 2356524922 GPGFGFUBECSNTG-PFENKZFDSA-N 418.398 0.277 0 1 HCAF Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(F)c2)C1 2469204 RHKZLEQZJWVCBS-NSHDSACASA-N 410.427 0.550 0 1 HCAF COc1ccc(C2=NN(CC(=O)NCCCN3CCN(C)CC3)C(=O)CC2)cc1 20725929 BVUOHSNIWHGQED-UHFFFAOYSA-N 401.511 0.775 0 1 HCAF COc1ccccc1-n1c(=O)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O 28641481 AROOZTNUWWOFLV-UHFFFAOYSA-N 424.457 0.750 0 1 HCAF CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O 39814277 LRAUKBMYHHNADU-DKIMLUQUSA-N 406.527 0.786 0 1 HCAF biogenic CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)[C@@H]2SC1 40163257 QFTZCQVZVRVDTD-BEFAXECRSA-N 414.487 0.728 0 1 HCAF biogenic CC(C)(C)[C@@H](O)C(=O)N1OCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 88386033 BJXIWIDAYDFXFN-GJZGRUSLSA-N 422.873 0.871 0 1 HCAF CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)cc(=O)[nH]1 95573966 DNAMKHWCNBWYFV-UHFFFAOYSA-N 408.480 0.867 0 1 HCAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NC3CCC3)O[C@H]2CO)c1 95906483 GRMRXMHUYFRXRQ-NXHRZFHOSA-N 412.508 0.941 0 1 HCAF O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1 95907105 XHSOCIDTCYSAHN-GBESFXJTSA-N 420.510 0.555 0 1 HCAF CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c1 141938844 AXEPVEFRGDVBNM-SKNMWMDOSA-N 403.460 0.683 0 1 HCAF NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)c2ccccc2)cc1Cl 1857544657 KLUHDZWPAPUVIW-UHFFFAOYSA-N 418.880 0.542 0 1 HCAF CCOC(=O)CNC(=O)c1cnc(NCC(=O)OCC)n2nc(-c3ccco3)nc12 1857651424 CBZSAPYLOYGFIZ-UHFFFAOYSA-N 416.394 0.652 0 1 HCAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccncc4)C3)C2=O)cc1 2356499728 JPQFXEGGSVLDTR-UYAOXDASSA-N 422.485 0.649 0 1 HCAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCCN(C)C)[C@@H]32)c1 2356841484 NJFHGDLBVCUSQW-DFBDCSAJSA-N 406.552 0.155 0 1 HCAF CN(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NC4CCCC4)[C@H]32)cc1 2356874971 ZXRAYDWQGVQIQU-ZWJWXYIHSA-N 418.563 0.985 0 1 HCAF CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CO[C@H]21 27561224 PPYWPBXXRHMCBO-VXKWHMMOSA-O 424.433 0.213 0 1 HCAF COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(CCO)[C@@H]1c1ccccn1 28970668 BHQFGFVKSCNTQQ-FZDBZEDMSA-N 413.430 0.714 0 1 HCAF O=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1 35455209 WPPYDDRXZLFEFL-BBJUHDLFSA-N 418.398 0.225 0 1 HCAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@@H](CO)O1 95899750 SHBCFUNHSZQMRX-PCFVDWANSA-N 408.451 0.419 0 1 HCAF COc1ccc(/C=C\c2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1 257481852 MFMQRDLLSRLUJY-RQVLXQFJSA-N 404.415 0.750 0 1 HCAF endogenous,in-man N[C@@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587224462 ZUWMKWQAWZHYJX-WDEREUQCSA-N 418.385 0.192 0 1 HCAF N=C(NCc1ccccc1-n1cncn1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653849865 DXFQQONNAJIJRE-INIZCTEOSA-N 407.434 0.676 0 1 HCAF Cn1cncc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O 1857768933 ULUOXKUOGNRDKP-UHFFFAOYSA-N 403.464 0.313 0 1 HCAF CC(C)(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2C1 2356481848 BPGKEPWWWHYAHB-HWUKTEKMSA-N 406.431 0.103 0 1 HCAF O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc(O)ccc12 2356598905 FIENOOOOPYEDMI-KPACCLEDSA-N 416.382 0.344 0 1 HCAF Cc1noc(C)c1S(=O)(=O)N1CC(C(=O)N2CCN(c3ccncc3)CC2)C1 84672239 NVENFANZEHYQEH-UHFFFAOYSA-N 405.480 0.656 0 1 HCAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCCN1CCCCC1 95678256 VGDFEWNPUKUXSQ-QRVBRYPASA-N 402.495 0.488 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587217398 CFJKTFKWUPYZFG-PHDIDXHHSA-N 404.305 0.147 0 1 HCAF C[C@H](O)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@H](OC(=O)Cc3cccc(O)c3)[C@H]12 2356420730 LNBMZZKLBHDBAH-QHRIIHNWSA-N 407.463 0.616 0 1 HCAF CC1(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(ccc3ccc(=O)oc23)O1 2356553873 NIGLONYWICKNRC-PFYFJYPBSA-N 408.403 0.212 0 1 HCAF CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]2(C)CCC=C(CO)[C@@H]2C1 2356646816 PXMONFDWFWAIMC-ZIIFESMQSA-N 400.512 0.717 0 1 HCAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NCc3ccccn3)CN12 2356836128 KXLRVANIJRAYMC-ZGXWSNOMSA-N 415.538 0.530 0 1 HCAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c3cnccn3)C2)c1 4612178 AHUISHJIICVCAC-LJHODMEESA-N 414.462 0.782 0 1 HCAF O=C1N(CCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCO 14908076 QIJKJRUCFPJJJX-CZYKHXBRSA-N 414.502 0.653 0 1 HCAF CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C(=O)C/C=C/[C@H]1C 34149285 NIQTWPJYNIPLGQ-VJALUUOMSA-N 424.494 0.816 0 1 HCAF COc1cc(CCc2cccc(O)c2)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 59586704 HOPMWZPRWYIPRP-WHZJULEDSA-N 406.431 0.365 0 1 HCAF biogenic,in-vitro 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404.346 0.269 0 1 HCAF CC(=O)N[C@H]1CC[C@@H]1N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 1772587007 CSJLQZXBRINXRH-HOTGVXAUSA-N 410.482 0.382 0 1 HCAF COCCc1nccc(C[C@@H]2[C@H](NC3CCN(C(C)=O)CC3)C[C@@H](O)[C@H]2CO)n1 2356288640 IHHPLQQSYGNPHA-VNTMZGSJSA-N 406.527 0.166 0 1 HCAF O=C(Nc1ccccc1)N1C[C@H]2COCCN2C2(C1)CN(C(=O)N1CCOCC1)C2 2356289514 WQZFHKVVHCCVEC-SFHVURJKSA-N 415.494 0.742 0 1 HCAF COc1cc(C=CC(=O)O[C@@H]2[C@@H](OC(C)=O)[C@H](O)[C@H]3CC=C[C@@]2(O)O3)ccc1O 2356735745 IPLNIXOUOPCSRE-LWUBGYQZSA-N 406.387 0.666 0 1 HCAF CCCCc1ccc(Nc2nc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1 5499275 JAXMZNNMUDQIPH-GKDNMFGBSA-N 415.450 0.817 0 1 HCAF C=CCNC(=O)N[C@@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N[C@H](C(=O)OC)C(C)C 36353041 NFWCDVGLUNIJEI-SNPRPXQTSA-N 414.528 0.118 0 1 HCAF biogenic CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1NC(=O)N=C(O)[C@@H]1F)C(=O)O 66066370 BGQWLIIVQCNXNT-NNYUYHANSA-N 402.423 0.519 0 1 HCAF 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1857765406 JXROTDVXUCWZRJ-UHFFFAOYSA-N 404.448 0.876 0 1 HCAF Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)Cc1ccc(Br)cc1 29336440 PWRDDDMNOPQPAT-YBJDMEARSA-N 408.252 0.867 0 1 HCAF CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CC(=O)O 36518550 ZVONYKPATJUXSO-UHFFFAOYSA-N 404.398 0.653 0 1 HCAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(OC)c2)O1 95885673 ZOHSXZUSSPRGFE-NRSFXHEJSA-N 407.467 0.973 0 1 HCAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO 95904204 BFZLTXFZYGJCKU-UXLLHSPISA-N 412.508 0.798 0 1 HCAF CC1(C)[C@H]2CC[C@H](CNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]1C2 169342688 SGYZFLIRXVUROQ-IZGTZQAZSA-N 403.483 0.922 0 1 HCAF CNC1=NN[C@H]2C=CC(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)=C[C@H]12 261089876 DJAFPQOTVKTANG-IRXDYDNUSA-N 423.521 0.728 0 1 HCAF CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1 299867879 QQIZGUIIHGUQBM-GQUPQBGVSA-N 402.399 0.933 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c12 13322269 IRHAYEHCEVRWSB-OUJGAGHGSA-N 416.382 0.344 0 1 HCAF in-man CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)CN(C)C)c2=O)CC1 25426085 QXCLWNKXVOQIAM-SJORKVTESA-N 415.538 0.778 0 1 HCAF biogenic O=c1cnn(-c2cc(Cl)c(S(=O)(=O)N3CCOCC3)c(Cl)c2)c(=O)[nH]1 26024860 BIMJCDHRYDBFJY-UHFFFAOYSA-N 407.235 0.249 0 1 HCAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1 95886833 XCSHMSNLVXPSCE-LWYYNNOASA-N 418.490 0.685 0 1 HCAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1 95886841 CTCPSWIUXSZTMR-HCXYKTFWSA-N 403.479 0.890 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cnc2[nH]1 587218331 IDHADXDXOHXTNX-SFYZADRCSA-N 414.216 0.545 0 1 HCAF NC(=O)CCNC(=O)C1=C[C@H](Oc2cc(F)ccc2Br)[C@H](O)[C@H](O)C1 2356357291 HOYPSFHQAFDCMU-OSAQELSMSA-N 417.231 0.379 0 1 HCAF Cc1c(O)c(C)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C(=O)c2ccccc2)c1O 2356449311 IEUBXMQAQISLES-AATFPLFQSA-N 420.414 0.124 0 1 HCAF C[C@H]1Cc2cc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c(O)c2[C@H](C)O1 2356491086 BTZFJODNAOIPQD-ADOUMVENSA-N 422.430 0.452 0 1 HCAF O=C(NCc1cccnc1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(F)cc3)[C@H]21 2356848468 PFCGEVORXQEJSC-FPSMNIFISA-N 416.478 0.711 0 1 HCAF O=C1CN(c2ccccc2)C(=O)CN1CCN1CC(=O)N(c2ccccc2)CC1=O 1635870 ZJZKCXQWMXYPTF-UHFFFAOYSA-N 406.442 0.737 0 1 HCAF CCCCc1ccc(Nc2nc3c(ncn3[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1 1647876 JAXMZNNMUDQIPH-FJXLLPKBSA-N 415.450 0.817 0 1 HCAF O=CN[C@H](Cc1ccc(O)c(-c2cc(C[C@@H](NC=O)C(=O)O)ccc2O)c1)C(=O)O 13310246 OUNKRBSXIMLJRR-HZPDHXFCSA-N 416.386 0.248 0 1 HCAF in-vitro,metabolite O=C(OC[C@]1(O)C(=O)C[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 14758531 XRKLGNIYBSVWBI-DKXUYOFUSA-N 400.383 0.495 0 1 HCAF biogenic O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 15058239 IRHAYEHCEVRWSB-DARKYYSBSA-N 416.382 0.344 0 1 HCAF endogenous,in-man CC[C@@H](C)O[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12 26502322 DQGJTXAIOMNNEH-FUEDEBDSSA-N 417.480 0.926 0 1 HCAF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](O)c3ccccc3)[C@H]2SC1 27406204 CNAGMNMBHMQZPF-HACGYAERSA-N 406.416 0.022 0 1 HCAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(OC)c2)O1 95885676 ZOHSXZUSSPRGFE-OWLYRPNTSA-N 407.467 0.973 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)ncc2[nH]1 587217457 CSDYMBPUBCTRSD-BQBZGAKWSA-N 414.216 0.545 0 1 HCAF O=c1nc(O)c(F)cn1[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)Oc2cccnc2)O1 1857773773 RRRLTAROEKGADT-QJPTWQEYSA-N 403.259 0.327 0 1 HCAF NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)Cc2ccccc2)cc1 28819196 IGZKABIAAMQALW-UHFFFAOYSA-N 405.476 0.580 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c(O)c12 59730125 IWAWDKXYERYUIS-BRUFTZQQSA-N 402.355 0.731 0 1 HCAF biogenic O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 85954661 POQICXMTUPVZMX-ISNZEAQHSA-N 418.354 0.395 0 1 HCAF in-man O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2 95905591 XISNOHWNWSOLEV-MPGHIAIKSA-N 404.419 0.079 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Br)ccnc2[nH]1)C(=O)O 587218751 KTTDQPXJRJLXGC-JGVFFNPUSA-N 414.216 0.024 0 1 HCAF N[C@@H](Cc1nc2ccnc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221571 WLJVMWARJUPIKB-XPUUQOCRSA-N 414.216 0.024 0 1 HCAF COc1cc2c(cc1F)[C@@]1(C(=O)N2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963225941 WHZMYSMOEOPRJB-YRVVQQKDSA-N 411.393 0.511 0 1 HCAF CS(=O)(=O)N1CCN(c2ccc3ccc(C(=O)NC[C@@H]4CCCO4)cn23)CC1 1772657533 RURBFFICVWPZSX-KRWDZBQOSA-N 406.508 0.930 0 1 HCAF Cc1cc(O)c2c(c1)[C@H](O)c1cc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c1[C@H]2O 2356487315 WQYFDDNJEJYNOJ-GMJIQIQISA-N 420.414 0.089 0 1 HCAF C[C@@H]1Cc2cc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c(O)c2[C@@H](C)O1 2356491089 BTZFJODNAOIPQD-QIXFRHIXSA-N 422.430 0.452 0 1 HCAF COc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95885612 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CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@H]1O2 95901454 YSCGDHRCRJHNHR-OVLVRJBISA-N 410.492 0.969 0 1 HCAF CC[C@H](C)C(=O)OC[C@H]1O[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356745686 QCLFVMINEZQFLG-XITZVJOHSA-N 410.419 0.346 0 1 HCAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2ccc(S(C)(=O)=O)cc2)N1C 2356868270 WZXZLFNFEGLALM-SZVBFZGTSA-N 423.535 0.416 0 1 HCAF O=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 31871859 SJYHJXZPLFBDGQ-LDDLRHLRSA-N 410.251 0.343 0 1 HCAF N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O 40409376 HVWYYWIRLPBRTO-OCCSQVGLSA-N 421.299 0.719 0 1 HCAF biogenic CC(=O)c1c(C)c(Cl)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2c1O 95914219 HEPVWAFOECZRTB-MBYFPALESA-N 412.822 0.889 0 1 HCAF biogenic,in-vitro Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 238776892 PNKDYHXWXNUKQK-AZQPHWPRSA-N 406.387 0.304 0 1 HCAF 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CCS(=O)(=O)NCCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586944407 UZPJQCCCPHCDNN-UHFFFAOYSA-N 416.525 0.456 0 1 HCAF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)C[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356365754 RJQDFJDKGRYNMG-CJEPKIPWSA-N 424.446 0.425 0 1 HCAF C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@H](C(=O)O)n1cnc2ccccc2c1=O 2356807094 WCYXOSYIQMJQDP-ZFSUOAISSA-N 420.425 0.965 0 1 HCAF Cc1nn(CC(=O)N2CCC(C(N)=O)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12 6943769 KJAARRMBIFQVOG-UHFFFAOYSA-N 408.462 0.923 0 3 HCAF CC(C)(C)c1cc(CN[C@H]2C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(C(C)(C)C)c1O 25994457 BBRZVSLCNOFDAH-HKUUKSEGSA-N 411.539 0.655 0 1 HCAF Cc1cn([C@H]2CO[C@@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)O2)c(=O)[nH]c1=O 95615314 JIKZRAIKAHYWQP-USXIJHARSA-N 414.418 0.311 0 1 HCAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NCc4cncnc4)[C@@H]3O)c2cc1OC 2356414224 RIDZOWCHWPQDCY-SLHNCBLASA-N 413.434 0.659 0 1 HCAF Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c3c(cc2c1)[C@H](O)CCC3=O 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CO[C@H]1N([C@@H]2C[C@@H](F)[C@H](CO)O2)C(O)=NC(=O)[C@]1(C)I 837738 ZTVDGQHBVYOWTI-KENRYSMISA-N 402.160 0.354 0 1 HCAF CCOC(=O)C1=C(C)N=c2s/c(=C/C(=O)OC)c(=O)n2[C@H]1c1ccc(OC)cc1 13153765 RQIAIJPJAMXWNM-SHRNQRGKSA-N 416.455 0.932 0 1 HCAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)C[C@@H](O)CO)CC(=O)O1 27079206 CKIFVVJNXHPBBX-CXXHILFSSA-N 404.525 0.267 0 1 HCAF C[C@H](Cc1ccccc1)Nc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998060 AFGIPPYXJOHAOE-DPHITLOKSA-N 400.439 0.063 0 1 HCAF C[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCN(CCN)CCO 82070425 JYGWEZCQGMZIFF-AWEZNQCLSA-N 406.508 0.725 0 1 HCAF Cc1ccc(-c2nc(C(=O)N(C)CC(=O)OCCN(CCN)CCO)co2)cc1 82073708 COEPTXWJPRRQAV-UHFFFAOYSA-N 404.467 0.518 0 1 HCAF C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1 95676441 VZQKOZAJNGTVKC-FFGOWVMKSA-N 419.522 0.611 0 1 HCAF O=C1OC[C@H](c2ccccc2)N1CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 96926913 HISLCIRVYOHCHJ-OUUBHVDSSA-N 408.495 0.500 0 1 HCAF 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NACLGKNIFVCEKZ-GUDVDZBRSA-N 405.470 0.842 0 1 HCAF C/C=C/C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC 1857567285 MCNSWHLADXTFRI-DNSZZWQPSA-N 424.446 0.464 0 1 HCAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccn3)C2)C(=O)N1Cc1ccccc1F 2356291020 IOTOQSMFHXRHBV-HKUYNNGSSA-N 410.449 0.779 0 1 HCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@H]1O)NC1CCCCC1 2356295370 VAJZDXLTNYXUOR-SMYFESCOSA-N 411.499 0.153 0 1 HCAF COc1cc(CO)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356512456 UFMHRCWIOQTPRQ-KYHREEPGSA-N 420.414 0.231 0 1 HCAF CC(C)NC(=O)[C@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccc2c(c1)OCO2 199238150 RTWQOFRFEXZELP-SFHVURJKSA-N 411.480 0.302 0 3 HCAF O=C(NCCN1CCOCC1)c1ccc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2c1 28641303 JXHSFJRKDSAZII-UHFFFAOYSA-N 412.421 0.880 0 1 HCAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2cnccn2)[C@@H](CO)O1)NCc1ccccc1F 95676195 BFDDYBZFCVNWOI-QGPMSJSTSA-N 400.410 0.737 0 1 HCAF N=C(N)NCCNc1nc(=O)n(Cc2ccc(Cl)cc2)c(=O)n1-c1ccoc1 101272178 MECBNKHQRLUXQT-UHFFFAOYSA-N 403.830 0.584 0 1 HCAF N=c1[nH]c2nc(-c3nc(O)nc(O)c3I)nc-2c(Cl)[nH]1 587182588 QPVLHRYDCBYLDI-UHFFFAOYSA-N 405.543 0.843 0 1 HCAF CC[C@@H]1CCCCN1C(=O)CS[C@@H]1NC(=O)[C@@H](NC(=O)c2ccco2)[C@@H](N)N1 618016655 SSMDKSZJMBGUPT-IQFXKTMKSA-N 409.512 0.190 0 1 HCAF C[C@H](NC(=O)C1=C[C@H](Oc2cc(F)ccc2Br)[C@@H](O)[C@H](O)C1)C(N)=O 2356313565 JVHOWQPHWPGBMT-OUTCOETKSA-N 417.231 0.378 0 1 HCAF O=C(O)[C@H]1O[C@H](Oc2ccc([C@H]3COc4cc(O)ccc4C3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356702829 VIKIIYUHWNDRNI-QJMJFFNJSA-N 418.398 0.382 0 1 HCAF CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 61947205 ISRFDALTXAOTQQ-KYFSNAEOSA-N 401.463 0.560 0 3 HCAF O=c1cc(-c2ccccc2)oc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 14452748 KCTFPBYBZISAEX-BVJIBDCISA-N 400.383 0.639 0 1 HCAF endogenous,in-man C[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCOCCN1CCNCC1 82083439 BLXVVWBBBCKPQB-CQSZACIVSA-N 422.507 0.986 0 1 HCAF COCC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95796589 FDAMVFKBRUGOGM-OAHLLOKOSA-N 423.491 0.212 0 1 HCAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1 95884767 NUQLFHMRZBUOFG-MKXGPGLRSA-N 403.479 0.634 0 1 HCAF CC1(C)N[C@H](c2ccccc2)C(=O)N1[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)[S@@](=O)[C@H]12 169323043 CQARFCJJUFNCML-AQCQKYFISA-N 405.476 0.427 0 1 HCAF COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@H]5ON=C(C(=O)O)[C@H]45)[C@H]3C2=O)cc1OC 195407545 BGTZBWJPVIPYKC-KLRJYRHQSA-N 414.414 0.953 0 1 HCAF CO[C@H]1C[C@@]2(O)[C@H]3[C@@H](OC)[C@@H]1C[C@H]3[C@@]13[C@@H](OC)CC[C@H]4C=N[C@@H]1[C@]2(O)[C@@H](OC)[C@H]43 255207484 DQWXBKQMXDMQET-NYSGAABESA-N 407.507 0.657 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587218485 GWOYZMPNSXLRNK-UWVGGRQHSA-N 403.395 0.272 0 1 HCAF Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@](O)(CNC(=O)c3ccccc3)[C@@H]2O)cc1 1857586703 KBPBGQPRPGMWNQ-GGPKGHCWSA-N 420.487 0.194 0 1 HCAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O[C@@H]2CCCC[C@H]2O)O[C@H](CO)[C@H](O)[C@H]1O 2356490935 ZTMPDTJBTNGZJH-JUYLZWBTSA-N 424.446 0.076 0 1 HCAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NC(=O)CCC(=O)O)CO[C@@H]32)cc1 36363966 POXOLLUPUWOYLT-MJSCVDMRSA-N 416.438 0.094 0 1 HCAF biogenic NCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 39033348 DJWIIEWLRGLZQT-UHFFFAOYSA-N 412.493 0.812 0 1 HCAF COCC(=O)N(C)CCN(C)c1nc(NC[C@H](C)O)c2cc(OC)c(OC)cc2n1 82118205 WAUGAIMTYMBZFI-ZDUSSCGKSA-N 421.498 0.981 0 1 HCAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2 95902170 YLZXNIXKCHRFQK-XYPVVTQSSA-N 420.462 0.515 0 1 HCAF Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OCCNS(C)(=O)=O)c12 96914053 JQSOQOPVPYCUJJ-UHFFFAOYSA-N 411.480 0.487 0 1 HCAF CCN1CCC[C@@H]1CNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205031921 GJUMYDWCFSNNMY-HRYODUOUSA-N 411.470 0.775 0 1 HCAF O=c1nc(-n2nc3cc2Oc2ccc(F)cc2-3)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 587876225 PUPBYKRHFDBAFU-BASLNEPJSA-N 402.338 -0.048 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cccc12 2356649581 QMDNJBCDIVVUNM-UJVKHXRXSA-N 400.383 0.681 0 1 HCAF CSCC[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 8743526 OXLCLEIXRVPBAI-TUUUFIMRSA-N 403.501 0.034 0 1 HCAF biogenic Cc1cn(C[C@@H](O)[C@H](O)COCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O 13558098 MRMOBQAYTTVGBM-ZIAGYGMSSA-N 408.388 0.584 0 1 HCAF CC(=O)c1c(C)c(Cl)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2c1O 14412873 HEPVWAFOECZRTB-NAJMGNSSSA-N 412.822 0.889 0 1 HCAF endogenous,in-man NC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccccc1 40954277 ZSKGMMTYSWEWDJ-IBGZPJMESA-N 423.473 0.920 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@@H]2O1)N1CCC(F)(F)C1 2356760853 QPDZOPYMRGTUSY-KATVLWTNSA-N 415.412 0.854 0 1 HCAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc2c1OC(=O)c1c(O)cc(C)cc1C2 2356796747 NMTIFKCUUAGPFY-LNNXQNCSSA-N 418.398 0.650 0 1 HCAF CC(=O)Nc1ccc(OCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 28872445 YJFVQWXUBPEJNU-UHFFFAOYSA-N 412.450 0.681 0 1 HCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OC)cc4)ncnc32)[C@@H](O)[C@@H]1O 29412305 OLDGJQBBZSQQPX-XMDUPGNXSA-N 414.422 0.334 0 1 HCAF Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904594 ULZZZJUUNXPIRT-JYJNAYRXSA-N 408.480 0.636 0 1 HCAF C[C@H](N[C@H](C(=O)O)[C@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O 253793078 VIHKIBSMMVVAFW-SVGFKBNWSA-N 417.462 0.798 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)O 2356390049 PBLYJNWLOXWSSP-JFMONLCZSA-N 407.511 0.674 0 1 HCAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1NC(=O)c1cccc(Cl)c1 38600220 HFFMNAAMSQGMGV-BTIUKSQHSA-N 404.814 0.111 0 1 HCAF CCCCCc1ccc(CCc2nc(C(N)=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 45260483 JLQWXFHFDATQCI-QTQZEZTPSA-N 418.494 0.506 0 1 HCAF O=C(O)[C@H]1O[C@@H](Oc2ccc([C@H]3COc4cc(O)ccc4C3)cc2)[C@H](O)[C@@H](O)[C@@H]1O 95620833 VIKIIYUHWNDRNI-LVEHSUOCSA-N 418.398 0.382 0 1 HCAF endogenous,in-man CCCCC[C@@H]1OC2=C(C(=O)N(OC)[C@@H]2CSC[C@H](O)C(=O)O)[C@@H](O)[C@@]1(C)O 253393594 PEURBQVGOLBSHL-KXZFXPDESA-N 419.496 0.282 0 1 HCAF CC(=O)OC[C@H](C)C1=C[C@]2(O)[C@](O)(C1)[C@@]1(C)CC(=O)O[C@@]23[C@H](O)[C@@H](C)CC[C@@]13O 2356285927 ZXLMNZQAJGKQBN-WZTXIPBDSA-N 410.463 0.205 0 1 HCAF CC=CC=CC1=Cc2cc(O)c(O[C@H]3O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]3O)c(O)c2CO1 2356415748 UZKSDYSVVKHBHE-NRJJLHBYSA-N 422.430 0.934 0 1 HCAF CC(C)=C1CC[C@@]2(C)[C@H](O)CC[C@](C)(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2C1 2356504938 KYNBODYQWKUALW-CXNAFLJWSA-N 400.512 0.859 0 1 HCAF OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)C=C3)[C@@H](O)[C@H](O)[C@H]1O 2356867297 WQCQOTIBNDASCI-MMIASXOFSA-N 418.398 0.423 0 1 HCAF C[C@H](N)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C 28229127 BGHVCDGSKAVOJX-UINNMSKDSA-N 403.414 0.609 0 1 HCAF CC(=O)O[C@H]1C[C@@H]2c3cc4c(cc3C(=O)N[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4 31998204 PFRIIIIZSBDKMP-QKPHTXKDSA-N 419.386 0.810 0 1 HCAF CNCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213 49766953 RMWNBYUXPUUKIT-SRSMQLPOSA-N 417.458 0.483 0 1 HCAF CS(=O)(=O)NCCN([C@H]1CCN2CCc3ccccc3[C@H]2C1)S(C)(=O)=O 261179642 VSQCTWPNMPWYSD-DOTOQJQBSA-N 401.554 0.559 0 1 HCAF in-vitro CN1CCC(N2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@H]2C[C@@H](O)CN23)CC1 2356377672 IHUSQUFNGCLALH-IEBWSBKVSA-N 416.497 0.278 0 1 HCAF C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)co1 14964030 BODQOOUNYXVFCW-PJODQICGSA-N 416.434 0.817 0 1 HCAF O=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 32025471 SJYHJXZPLFBDGQ-WUGGENAPSA-N 410.251 0.343 0 1 HCAF O=C(C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCCN1CCCC1 95907665 NACLGKNIFVCEKZ-CEXWTWQISA-N 405.470 0.842 0 1 HCAF CCCCc1ccc(Nc2nc3c(ncn3[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1 5499272 JAXMZNNMUDQIPH-PSLQGDIJSA-N 415.450 0.817 0 1 HCAF CC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@@](C)(O)[C@@H]4C[C@@H](O)C(C)(C)[C@@]4(O)[C@@H](O)C[C@@]31C[C@@]2(C)O 15263627 NXCYBYJXCJWMRY-NKINWBONSA-N 412.523 0.739 0 1 HCAF O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1OC1Sc2ccccc2S1 28457233 OQBDXPVAFOFYEB-HSOPEFHFSA-N 420.472 0.937 0 1 HCAF CN1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)N3CCN(c4ccccc4)CC3)CC[C@H]21 95887144 KYYMAGJDIHMERU-MHTWAQMVSA-N 403.523 0.964 0 1 HCAF CCOC(=O)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1[C@H]3[C@@H]2C(=O)N(C(=O)OCC)C(=O)[C@@H]21 263596468 FRUVSBRVTWCWTD-RBPFXPOJSA-N 416.386 0.564 0 1 HCAF COc1cccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(S(N)(=O)=O)cc3)C2=O)c1 1857577288 GYDBMEHZVCWPOS-IBGZPJMESA-N 417.443 0.993 0 1 HCAF CC(=O)OC[C@H](C)C1=C[C@]2(O)[C@](O)(C1)[C@@]1(C)CC(=O)O[C@@]23[C@H](O)[C@H](C)CC[C@]13O 2356285928 ZXLMNZQAJGKQBN-XUEIEDMKSA-N 410.463 0.205 0 1 HCAF Cc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(C4CCN(C)CC4)C3)C2=O)o1 2356289955 FBQWKGLASVTRJO-SJLPKXTDSA-N 402.495 0.041 0 1 HCAF CC(C)NC(=O)N[C@@H]1C[C@H](C(=O)N2CCC[C@@H]2C(N)=O)N(C(=O)CC(C)(C)C)C1 25168477 IEWIRDMQOUQBQC-RBSFLKMASA-N 409.531 0.576 0 1 HCAF biogenic OC[C@H]1O[C@H](n2cnc3c(NCCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 34295362 MRKDHHGSSLJTOT-DRRHNWJESA-N 405.842 0.746 0 1 HCAF CC(=O)OCC1=C2[C@@H](OC(=O)[C@]3(C)CO3)C[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3[C@H]2OC1=O 238747791 CBPADFAPQXKXCG-WYDVIIPWSA-N 422.430 0.971 0 1 HCAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cnc(C(F)(F)F)cn3)c1=O)COC2 1857584172 JDLGXHQNBSGCLL-UHFFFAOYSA-N 414.296 0.256 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)O 2356477062 WEMYTDDMDBLPMI-OWLYRPNTSA-N 406.527 0.786 0 1 HCAF CC(=O)NC[C@H](O)[C@H](O)CC(=O)N[C@@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1 2356786746 BAHIFQSMIVWGMK-XOYOTBSWSA-N 422.478 0.253 0 1 HCAF Cn1c(=O)c2c(ncn2CCCN2CCN(c3cncc(Cl)n3)CC2)n(C)c1=O 576310 NTCCRKWITOTUPJ-UHFFFAOYSA-N 418.889 0.089 0 1 HCAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CN(S(C)(=O)=O)C1 95666081 PDMLXGRFEOIDHL-MRXNPFEDSA-N 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O=C(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CC1 95676876 UXNIMKIHWHNNEY-XIRDDKMYSA-N 400.472 0.929 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)nc(Cl)c2[nH]1)C(=O)O 587221115 VACYGFINSWIKJC-PHDIDXHHSA-N 404.210 0.569 0 1 HCAF Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(N[C@@H]5CCOC5)ncnc43)[C@H](O)[C@@H]2O)n1 1772600028 GGKFOSNIHINDFM-BYMDKACISA-N 415.454 0.160 0 1 HCAF CC1=C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1 2356670333 KUHVUICVSVUEDI-XFFQCHFLSA-N 412.479 0.426 0 1 HCAF Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)NP(=O)(O)O)c2C)c(N)n1 36470935 LWNISHVQCROCTL-UHFFFAOYSA-O 424.336 0.415 0 1 HCAF in-vitro OC[C@@H]1O[C@H](n2cnc3c(NC[C@H]4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 38148981 AICRLGRGWQHSEQ-QVHTVSSGSA-N 411.462 0.970 0 1 HCAF OC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@H](N2CCN(C3=CC=C[CH]N3)CC2)[C@@H]1O 2356831684 SINUMMHQCYXRCJ-XMGTWHOFSA-N 417.505 0.185 0 1 HCAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(C)C)[C@H]2S(=O)(=O)C1 26501359 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CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H]1CCCN1)[C@@H]1Cc2cccc(O)c2C(=O)O1 5759821 GJFFPZMEAWWELD-LVGQOLGVSA-N 406.479 0.478 0 1 HCAF biogenic N[C@H]1NC(=O)/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)N1 40935022 CTHGIINQRBTFRV-ZXCPCRMDSA-N 405.050 0.346 0 1 HCAF NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 45335804 GQTQFZUTXSDLLQ-UFYCRDLUSA-N 408.502 0.679 0 1 HCAF in-vivo COc1ccc2cc([C@H](C)C(=O)O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1 95618769 XRHIELLXTVJOKM-VCKLFHHZSA-N 406.387 0.387 0 1 HCAF world COc1ccc(CN[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@H](O)[C@@H]2O)cn1 2356483654 RQBMNLUFYYREMW-PZBISTMVSA-N 400.479 0.689 0 1 HCAF CC(C)NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C 61946275 NAXYJFNCLMAYPS-JZXOWHBKSA-N 424.546 0.852 0 3 HCAF COc1cc(O)c2c(O)c3c(cc2c1)C[C@@]1(O)CC(O)=C(C(C)=O)C(=O)[C@]1(O)C3=O 14293956 CHBGBJNXHMNLOQ-RTWAWAEBSA-N 414.366 0.835 0 1 HCAF biogenic,in-vitro O=C(C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1 95677964 ZEQYNXCYKJRRAG-IPMKNSEASA-N 423.485 0.189 0 1 HCAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1 95886956 AIGOEKQFFFCKHV-YQFWSFKMSA-N 417.455 0.687 0 1 HCAF CCOC(=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(C(=O)OCC)C(=O)[C@H]21 263596466 FRUVSBRVTWCWTD-FXBRUWNDSA-N 416.386 0.564 0 1 HCAF CO[C@@H]1O[C@H](Cn2c(C)nc(Br)c2Br)[C@H](O)[C@@H](O)[C@H]1O 299816847 UYDAUFQWXCMYGP-ONFVWQTASA-N 416.066 0.171 0 1 HCAF O=C(Nc1ccc(F)c(Cl)c1)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1 61896925 XEUGLLXVMCGENC-MBJXGIAVSA-N 418.830 0.703 0 3 HCAF Cc1cc2c(cc1C)-n1nnnc1[C@H](N1CCN(CC(=O)NC(C)C)CC1)C(=O)N2 95599320 WRYWNIRTPDPEPA-SFHVURJKSA-N 412.498 0.415 0 3 HCAF CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2cc(O)c3c(=O)c(NC(C)=O)coc3c2)OC1(C)C 45391273 LOFYNCHDJPYEGQ-BSDSXHPESA-N 409.391 0.708 0 1 HCAF N[C@@H](CC[P@](=O)(O)[C@@H](O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)O 165301410 BWTDMGDNYYGBNJ-XHDPSFHLSA-N 403.328 0.495 0 1 HCAF NS(=O)(=O)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586941603 LHENHFGONCDGHT-UHFFFAOYSA-N 424.460 0.460 0 1 HCAF COc1ccc([C@]2(O)C(=O)[C@@]3(OC)O[C@H]2[C@@H](O)[C@]3(O)c2ccc(OC)cc2)cc1 2356392625 JXZNGXLFMMDPFT-CXUGJCBMSA-N 402.399 0.464 0 1 HCAF COC(=O)[C@@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccccc2)nn1 96019805 XAZYLKJNKWSYSC-SFHVURJKSA-N 419.507 0.478 0 3 HCAF Nc1ccn([C@H]2O[C@H](COC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H](O)[C@@H]2O)c(=O)n1 31672520 NMANUXYHRYVLDW-NRIDFJNZSA-N 405.451 0.204 0 1 HCAF O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1 38156157 KNVVSBFMQVALES-GRYCIOLGSA-N 423.322 0.621 0 1 HCAF C[C@@H](C(=O)O)c1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 95564986 XUAXMFACEQLBHB-OBTZSTRRSA-N 404.415 0.720 0 1 HCAF O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1 95675611 MSXVOGFBDSGFQQ-LZQZEXGQSA-N 423.485 0.303 0 1 HCAF CC(C)NC(=O)CN1CCN(CCn2c(O)c3n(c2=O)Cc2ccccc2C3)CC1 169718937 DPURKNIAYJKOAQ-UHFFFAOYSA-N 413.522 0.450 0 1 HCAF O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CCCC[C@@H]1O 238740514 ZTMPDTJBTNGZJH-CFTYARQISA-N 424.446 0.076 0 1 HCAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)C[C@@H](O)CO)CC(=O)O1 253688121 CKIFVVJNXHPBBX-OZSHVASGSA-N 404.525 0.267 0 1 HCAF O=C(COc1ccccc1)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@@H](O)[C@H]1O 2356286823 RFOALSWLIMVMOX-XHIHJMKYSA-N 413.474 0.691 0 1 HCAF O[C@@H](CNC[C@@H]1CCCO1)COc1ccc(OC[C@H](O)CNC[C@H]2CCCO2)cc1 12139830 CZSCCJSCVPNPNR-VVIORFSUSA-N 424.538 0.703 0 1 HCAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 13307197 GHKWPHRULCFTBB-XXIKZBQNSA-N 408.403 0.244 0 1 HCAF endogenous,in-man CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccc4c(c3)OCO4)C(=O)N2[C@@H]1C(=O)O 27410124 DLSZKLUMBPWPLT-YFCNSXCBSA-N 422.415 0.215 0 1 HCAF O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2 95905587 XISNOHWNWSOLEV-DAYGRLMNSA-N 404.419 0.079 0 1 HCAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cnccn1 95905953 PPLGVQFSWLGRIF-QILLFSRXSA-N 420.491 0.484 0 1 HCAF COc1cc([C@@H](O)[C@@H](CO)Oc2ccc([C@H](O)[C@@H](O)CO)cc2OC)ccc1O 114356698 BWUZZVCYDQUXQD-WEFJBSGNSA-N 410.419 0.269 0 1 HCAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccnc(N)c4[nH]3)CC2)CC1 586955520 KAGWIHQGMOIXQC-UHFFFAOYSA-N 421.527 0.853 0 1 HCAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4c[nH]c(=N)[nH]c-4n3)CC2)CC1 586956043 RPQVPDOSEBTFLR-UHFFFAOYSA-N 422.515 0.030 0 1 HCAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356286079 PDMXFQDMNVBCKW-SLHNCBLASA-N 414.550 0.740 0 1 HCAF C[C@H]1Cc2cc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c(O)c2[C@@H](C)O1 2356491087 BTZFJODNAOIPQD-HQGALONYSA-N 422.430 0.452 0 1 HCAF CC(=O)N1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1 201451047 RWATUDWSOOUYSY-UHFFFAOYSA-N 407.492 0.666 0 3 HCAF O=C(O)[C@@H](O)CNC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O 6096222 QAQRHURCJWHRJU-FHWLQOOXSA-N 414.458 0.835 0 1 HCAF NCCC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1)C(=O)O 13454663 DMZXWJBUCKJAOR-HNNXBMFYSA-N 424.465 0.723 0 1 HCAF CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H]1CCCN1)[C@@H]1Cc2cccc(O)c2C(=O)O1 14885467 GJFFPZMEAWWELD-NCTLDZBQSA-N 406.479 0.478 0 1 HCAF O=C([C@@H]1CCCN1C(=O)CCC(=O)N1CCC[C@@H]1C(=O)N1CCCC1)N1CCCC1 27523139 BIPIDUZOUMYISB-HDICACEKSA-N 418.538 0.993 0 1 HCAF O=C1N[C@@H](n2nc3cc2Oc2ccc(F)cc2-3)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 587876742 XQGCBRHAHZFXKM-IMPMIVQMSA-N 404.354 0.271 0 1 HCAF OC[C@@H]1O[C@@H](Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@H](O)[C@@H]1O 13340274 OLCVEOSSVCAFGR-MIKTWWFFSA-N 406.387 0.153 0 1 HCAF in-man Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CC[C@@H](N3CCNCC3)C2)nc1 73273904 DFZWNVAGAJNFJX-MRXNPFEDSA-N 419.555 0.717 0 1 HCAF O=C(OC[C@H]1O[C@@H](Oc2ccc(O)c(C(=O)O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 138743389 WPXSPUCEGBJXAA-ISIBIEBGSA-N 420.370 0.134 0 1 HCAF O=C1NC(=O)[C@H]2[C@H]1[C@@H](c1ccccc1)N1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H](c3ccccc3)N21 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COc1ccc(-n2c(C)nc3ccc(N[C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)cc3c2=O)cc1 5541696 UVCFNLLVVXNROX-ZRNYENFQSA-N 413.430 0.554 0 1 HCAF OC[C@@H]1O[C@@H](n2cnc3c(N[C@H]4CCCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O 36271829 WZOCITDKIJDZHG-PATGGNKXSA-N 411.462 0.797 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C 82152140 WZTRTNPFGWYNHC-YTFOTSKYSA-N 400.520 0.231 0 1 HCAF CO[C@@H]1C[C@]23[C@@H]4C[C@@H](C(C)(C)C)[C@@]25[C@@H](OC(=O)[C@@H]5OC(C)=O)O[C@@]3(C(=O)O1)C(=O)O4 169355106 JXHBYEFNSGZTCA-XGQWIBIMSA-N 424.402 0.454 0 1 HCAF Cc1cc(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1 1857770725 NBKJIXLCBCPKAW-UHFFFAOYSA-N 417.491 0.621 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2ccc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)c12 2356494681 NABRNMRWZMGQPT-TWUVWWFLSA-N 416.382 0.386 0 1 HCAF Cc1cn([C@H](CO)O[C@H](CO)CN(O)C2C3CC4CC(C3)CC2C4)c(=O)[nH]c1=O 1635326 NFEIVXOYPNOTID-NNBWVPJWSA-N 409.483 0.229 0 1 HCAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(N)=O 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O=C(C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccccc1 95906234 AKINIVRTVCZZOC-SLFFLAALSA-N 419.522 0.092 0 1 HCAF CCCCOC(=O)C1(O)C[C@H](O)C(OC(=O)C=Cc2ccc(O)c(OC)c2)[C@@H](O)C1 2356635582 CFSGXVCRNZCANZ-UVMVFJKDSA-N 424.446 0.916 0 1 HCAF OC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](N2CCN(C3=CC=C[CH]N3)CC2)[C@H]1O 2356831681 SINUMMHQCYXRCJ-KIZRIRGWSA-N 417.505 0.185 0 1 HCAF CN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 17779026 NAAMHIZGYNREIQ-LBPRGKRZSA-N 407.448 0.044 0 3 HCAF O=P(O)(O)OC[C@H]1CC[C@H](COP(=O)(O)O)[C@H](COP(=O)(O)O)C1 26826730 MERVRBSSRJNNIC-YIZRAAEISA-N 414.177 0.347 0 1 HCAF C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)[C@@H]12 72112743 UZECQPVPNMMVFK-NNFUDEMPSA-N 404.444 0.540 0 1 HCAF CC(C)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C 82235227 RHLUDOLTTDBKOR-QAPCUYQASA-N 402.495 0.942 0 1 HCAF O=C1C[C@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 2356432635 HPMCYOSTTZQBAP-MMIASXOFSA-N 402.399 0.572 0 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O=c1cc(-c2cccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)oc2ccccc12 2356453719 IUTJBONMKIDSBU-KPACCLEDSA-N 416.382 0.344 0 1 HCAF CN(C)CCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCN(C)C 12509672 XYPVTRMGICKKGR-UHFFFAOYSA-N 420.539 0.945 0 3 HCAF Cc1c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2c(C)c(O)ccc12 15954136 YGSSCRKUYPZMGM-QGZVFWFLSA-N 404.419 1.000 0 1 HCAF biogenic CCNC(=O)[C@H]1O[C@H](n2cnc3c(NC[C@H]4C[C@H]5C=C[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O 102233370 UWZWUPGFJFBBCG-AWCRSKSWSA-N 414.466 0.206 0 1 HCAF OC[C@H]1O[C@H](OC[C@@H](COc2ccccc2)Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 103269556 USTDPVWKAZOBHG-SQDPYLFBSA-N 406.431 0.330 0 1 HCAF CO[C@H]1Oc2cccc3c2N(C1=O)[C@]1(O)[C@@H]2O[C@H](C)[C@@H]4C(=O)[C@]31CCN(C)CC[C@@H]42 238771935 OQAZNTFVXLBSSN-RQVLEMILSA-N 414.458 0.653 0 1 HCAF CSCC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCCC4)[C@H]3C(=O)N2C1 2356313908 KSHMPRHQMHSKMZ-JYYAWHABSA-N 422.551 0.115 0 1 HCAF 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CCC(=O)[C@H]1C(=O)[C@H](C[C@@H]2C(=O)[C@@H](C(C)=O)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O 169719665 LNMYEQUBOCFFDK-WVWOOGAGSA-N 418.442 0.904 0 1 HCAF Cc1oc(=O)c2c(c1C)O[C@]1(C)C(=C2)[C@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@@]2(O)[C@@H]1O 2356328175 PWPQJYHPTWIKRG-OJLRGCIJSA-N 418.442 0.832 0 1 HCAF CC(=O)OC[C@]1(C)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 15205482 LJHXOCCSJHRANZ-UTSKFRMZSA-N 404.368 0.023 0 1 HCAF O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1 95676208 INOAIBAAQYWPCB-OKZBNKHCSA-N 422.526 0.881 0 1 HCAF CS(=O)(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@H]1O2 95901456 YSCGDHRCRJHNHR-PZFZOXMESA-N 410.492 0.969 0 1 HCAF OC[C@@H]1O[C@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 238734533 OLCVEOSSVCAFGR-FSONJKCJSA-N 406.387 0.153 0 1 HCAF C[C@H](O)[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 504472927 QWTFHQXHNZCQBF-AFAVFJNCSA-N 411.414 0.836 0 1 HCAF biogenic O=C(NC[C@@H]1OC[C@H](N(Cc2cnc[nH]2)Cc2cnc[nH]2)[C@@H]1O)c1cccs1 2356287642 NAUFSXCJEUTEBJ-ZOBUZTSGSA-N 402.480 0.755 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCNCC3)[C@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356705936 JXKYHHVMXMOIPQ-GCGJSEPQSA-N 407.486 0.459 0 1 HCAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(CN(C)Cc2ccccc2)nn1 2356856076 RWQUTEVMWANHEE-MKXGPGLRSA-N 400.483 0.937 0 1 HCAF O=c1cc(-c2ccc(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)cc2)oc2cc(O)c(O)c(O)c12 14757337 AOYXNDFSASWRDG-MJBIGMRFSA-N 418.354 0.395 0 1 HCAF biogenic CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 40764137 MBMUQKVAMANAJC-AWEZNQCLSA-N 408.434 0.365 0 1 HCAF CC(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 59223580 HCVIWSZUHMYAPF-AWEZNQCLSA-N 421.408 0.755 0 1 HCAF CN1CCN(C(=O)C[C@@H]2C=C[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)CC1 95677892 ZHYLMLAAZLDJNG-BMGDILEWSA-N 406.458 0.796 0 1 HCAF CC(=O)c1c(C)c(Cl)c2cccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O 257433291 HEPVWAFOECZRTB-XQOGOWKJSA-N 412.822 0.889 0 1 HCAF endogenous,in-man N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cccc(Br)c2[nH]1)C(=O)O 587222055 XVZHNOYDEAAWJD-PSASIEDQSA-N 413.228 0.629 0 1 HCAF COc1ccccc1C(=O)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@@H](O)[C@H]1O 2356286789 QGYSMPJNAWGNAC-XWDORNJCSA-N 413.474 0.935 0 1 HCAF COC(=O)[C@]12CC[C@@]34CC(=O)[C@H]5CN(CC[C@H]3O)[C@H]4[C@]51c1ccc3c(c1N2)OCO3 2356593297 GFMJIBZTXMWGAU-UJYWZIMZSA-N 412.442 0.808 0 1 HCAF Cc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@@H]32)cc1 2356817549 DMFJCCSNCLVEEX-ZSXDVEMLSA-N 412.515 0.880 0 1 HCAF OC[C@H]1O[C@@H](n2cnc3c(NCC4=CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 13649540 BEPRQXGEYGEJMG-QTQZEZTPSA-N 409.446 0.880 0 1 HCAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)C[C@@H](O)CO)CC(=O)O1 27079212 CKIFVVJNXHPBBX-GKFWAEAWSA-N 404.525 0.267 0 1 HCAF O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)N1 29484605 AXFDDKKRVFMVHY-OFAZKWMESA-N 411.458 0.535 0 1 HCAF C[C@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1 95600393 NQVHKOMHSOOYQX-LEAZDLGRSA-N 417.506 0.387 0 1 HCAF O=C(N[C@@H]1C=C[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2 95905594 XISNOHWNWSOLEV-HDMKZQKVSA-N 404.419 0.079 0 1 HCAF C[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)[C@@H]12 169314473 UZECQPVPNMMVFK-YIOZNXECSA-N 404.444 0.540 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccnc(Br)c2[nH]1)C(=O)O 587221520 VVAKWQRXXKMYFG-SVRRBLITSA-N 414.216 0.024 0 1 HCAF COc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccoc4)C3)C2=O)cc1 2356566391 GKLQKYIYXCKFJN-PKOBYXMFSA-N 411.458 0.847 0 1 HCAF OC[C@@H]1CN(Cc2ccco2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1 61925499 XBXWSDDYXPHAMS-JKSUJKDBSA-N 400.439 0.648 0 3 HCAF CC(C)(C)OC(=O)N[C@@H](CCCNC[P@](=O)(O)CP(=O)(O)O)C(=O)O 13799018 KINPTLREOQSZIK-VIFPVBQESA-N 404.293 0.697 0 1 HCAF C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@H]1CCCCNC1=O 82082883 MTESCRPZWZKXBX-YPMHNXCESA-N 414.418 0.974 0 1 HCAF CNC(=O)c1cccc(-c2ccc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1 221917830 MPIDURWLNLJRHY-PFAUGDHASA-N 401.459 0.407 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 13370540 ASMYXLDPYBVDFS-FCDRMGDPSA-N 402.355 0.689 0 1 HCAF O=C(CO)OCN1C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O 26290912 DUPUFRJCHKVSRO-KRWDZBQOSA-N 404.444 0.680 0 1 HCAF OC[C@H]1O[C@@H](n2cnc3c(NCc4c(F)ccc(F)c4F)ncnc32)[C@H](O)[C@@H]1O 28647924 JAPIHDYBPMAJTB-IWCJZZDYSA-N 411.340 0.467 0 1 HCAF CCO[P@@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1 169310390 HYTJYHVLZKVORZ-XUEQMUASSA-N 417.355 0.611 0 1 HCAF CCCCS(=O)(=O)NC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 299826093 FJQSAGQDEPZFSQ-GVDBMIGSSA-N 403.545 0.968 0 1 HCAF NS(=O)(=O)c1ccc2nc(NC(=O)CSc3nc(O)cc(O)n3)sc2c1 473110953 YKYXXBLBTOMPFY-UHFFFAOYSA-N 413.462 0.876 0 1 HCAF CC(=O)CC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](O)[C@@H]2[C@@]12CCCC(C)(C)[C@H]1[C@@H](O)[C@@]3(O)OC2 2356613377 JIJFHTDFMJZANE-PQXJOGRYSA-N 422.518 0.805 0 1 HCAF NC(=O)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 34821180 VDVPQTWGHMJNSR-UHFFFAOYSA-N 423.404 0.968 0 1 HCAF CCCCNC(=O)OC[C@H](O)Cn1cc(CN2CCC[C@H](C(=O)OCC)C2)nn1 82155414 JDCOKZHWAFSKJE-DOTOQJQBSA-N 411.503 0.940 0 1 HCAF O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1 95907108 XHSOCIDTCYSAHN-QRVBRYPASA-N 420.510 0.555 0 1 HCAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)N 203730191 OYPMSXUHRLTJJM-PJOQMFMOSA-N 414.359 0.980 0 1 HCAF NC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@@H]3CC3(F)F)C[C@H]3C[C@H]32)c2ccccc12 210817857 VWJYBKWFSJSVSP-BVIHXZOGSA-N 417.416 0.896 0 1 HCAF NC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2 218962034 IEXSMQCXOSDELE-AGILITTLSA-N 421.497 0.988 0 1 HCAF CCCC[C@@H](O)/C=C/C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H](O)[C@H]1C 238745836 YFWCDPYMHQAWJE-CNKHGUPOSA-N 402.484 0.696 0 1 HCAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@H](O)[C@H](O)C2)CC1 261135857 MALGNVZPLRYZHA-MUIFIZLQSA-N 423.539 0.710 0 1 HCAF Cc1oc(=O)c2c(c1C)O[C@@]1(C)[C@@H](O)[C@@]3(O)C(=O)C(C)(C)C(=O)C[C@@]3(O)[C@@H](C)[C@H]1C2 2356387787 HPOOTMLUWHHBQS-YNFGKJLYSA-N 420.458 0.607 0 1 HCAF COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2cnccn2)c1OC 12443647 ZXMVYDHPUFLABT-KRWDZBQOSA-N 413.478 0.843 0 3 HCAF CCCCC[C@@H]1OC2=C(C(=O)N(OC)[C@@H]2CSC[C@@H](O)C(=O)O)[C@H](O)[C@@]1(C)O 31163703 PEURBQVGOLBSHL-NWDJDECSSA-N 419.496 0.282 0 1 HCAF CCN[C@@H]1CN(c2nc(N3CCCCC3)nc(N3CCO[C@@H](NCC)C3)n2)CCO1 64274839 DAJSDWSITIGNCQ-CALCHBBNSA-N 420.562 0.406 0 1 HCAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 95902171 YLZXNIXKCHRFQK-WTFQOOOSSA-N 420.462 0.515 0 1 HCAF O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2cccnc2Cl)[C@H]1O)c1ccccc1 1772646582 FAYPYGRLGFREDG-CLCXKQKWSA-N 405.838 0.386 0 1 HCAF COc1cccc(CCc2cc(OC)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)c1 2356563430 DEKMQWSDLMOONC-TWGBQZSLSA-N 420.458 0.668 0 1 HCAF O=C1O[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)Cc2cccc(O)c21 2356593716 VDDNWQMEDCJRQC-FNENDTDGSA-N 418.398 0.025 0 1 HCAF CC(=O)c1cccc(O[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@H](O)[C@H]2O)c1 2356825869 HUPNIVUUYMHTFP-FCGDIQPGSA-N 404.463 0.705 0 1 HCAF Cc1cc(O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C 38838483 WVGZFGBLAOTZSN-NWDGLCLDSA-N 408.451 0.317 0 1 HCAF C[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCN(CCN)CCO 82083126 KRXFVJPZIXXWDE-AWEZNQCLSA-N 421.523 0.801 0 1 HCAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC[C@H](O)CO)c2c1=O 115624546 FZFOJVBOLGLQSV-INIZCTEOSA-N 411.462 0.597 0 1 HCAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2C[C@@H](O)[C@H](O)C2)CC1 261087106 CTSSTHCUMHCFMF-RRCSTGOVSA-N 409.512 0.320 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)O 587220723 SPVDAAIUSRKPAE-CBAPKCEASA-N 418.328 0.766 0 1 HCAF Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCc3ccc4c(c3)OCO4)O2)c(=O)[nH]c1=O 72104515 WOLZCHSWBFFSBE-PMUMKWKESA-N 417.418 0.319 0 3 HCAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)C1CC1 95661256 HEIBNMHSSNMFIU-HDMKZQKVSA-N 407.515 0.671 0 3 HCAF Nc1nc(SCc2ccccc2Cl)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 105047137 VTBUHHDYVGHOBM-QOFRNUMZSA-N 423.882 0.966 0 3 HCAF CCS(=O)(=O)NN(C)S(=O)(=O)c1ccc(I)cc1 26270100 XELPVCRYYTTZOJ-UHFFFAOYSA-N 404.251 0.766 0 1 HCAF OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4Cl)ncnc32)[C@H](O)[C@@H]1O 28647930 QNKQVAZDJWKGBM-LSCFUAHRSA-N 409.805 0.842 0 1 HCAF C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1 95675558 NQVHKOMHSOOYQX-RSPOEFSDSA-N 417.506 0.387 0 1 HCAF COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H]2CO)c1 95871776 KHTMSPVEUSRPBY-IPMKNSEASA-N 418.494 0.665 0 1 HCAF COc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1 1857563351 VCCCGCKHNKBVSS-YMQHIKHWSA-N 403.431 0.685 0 1 HCAF O=c1cc(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12 2356633360 VNOJYYDZLJTAKW-VBSBHUPXSA-N 418.354 0.395 0 1 HCAF N=C(N)N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@@H](Cc4ccccc4)C(=O)N32)[C@@H]1O 26286011 JISRPFPILQLBPD-SOADLSRISA-N 413.522 0.791 0 1 HCAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)S(C)(=O)=O 95847143 CXRPMIYDJFSMOS-GRDNDAEWSA-N 413.540 0.864 0 1 HCAF Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904635 RBSFMPJGBWLQPI-OWCLPIDISA-N 406.464 0.412 0 1 HCAF O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2 95905592 XISNOHWNWSOLEV-IIDMSEBBSA-N 404.419 0.079 0 1 HCAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(OCc4cccc(O)n4)nc23)N1 167542333 XQKPNOAIGUKBQT-SDQBBNPISA-N 408.378 0.559 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)nc2[nH]1 587220785 UDBJEBRBYXECGO-SVRRBLITSA-N 414.216 0.545 0 1 HCAF CCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2[C@@H]1O 2356289224 RPJDGENRBBJAOU-WCWVYFQPSA-N 409.458 0.827 0 1 HCAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(C4CCC4)C3)C2=O)cc1 2356290405 RMCHNVKPDAAQJP-QZTJIDSGSA-N 413.474 0.384 0 1 HCAF CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)N(CC)CC)[C@@H](O)[C@H]1O 36272622 HCAQPSJUUGBXOI-HRLGVUPISA-N 406.487 0.914 0 1 HCAF CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=N)NC#N)C[C@@H]43)c(F)c2)C(=O)O1 101037637 AKIYIYQTSXPPDC-MKVSYHDVSA-N 400.414 0.938 0 1 HCAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@H](O)[C@H](O)C2)CC1 116508281 MALGNVZPLRYZHA-YALNPMBYSA-N 423.539 0.710 0 1 HCAF COc1ccc([C@H]2O[C@@H]3[C@@H](n4cnc5c(O)nc(N)nc54)O[C@@H](CO)[C@H]3O2)cc1 299813269 IPNIAJRSLVXLTJ-YOUOCROUSA-N 401.379 0.495 0 1 HCAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 586936093 MXXACEYTCNOPLJ-UHFFFAOYSA-N 400.342 0.754 0 1 HCAF N[C@@H](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587219276 NRJZGMZSDWPREG-BQBZGAKWSA-N 404.210 0.569 0 1 HCAF Cc1cn([C@@H]2C[C@@H]3O[C@@](c4ccccc4)(P(=O)(O)O)OC[C@@H]3O2)c(=O)[nH]c1=O 12501733 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403.460 0.724 0 1 HCAF CN(Cc1nc2nnccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 26939587 NFGQTLNWTBSECP-HNNXBMFYSA-N 423.433 0.852 0 1 HCAF CCC(=O)OC[C@@H](CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)C(C)C 29547117 KTINAPZTGPBJED-YPMHNXCESA-N 408.459 0.600 0 1 HCAF CC1(C)N(O)C(c2ccc(OCCNC(=O)CC[C@H](N)C(=O)O)cc2)=[N+]([O-])C1(C)C 40953159 FTDURSLWWKOCSH-HNNXBMFYSA-N 422.482 0.893 0 1 HCAF CCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(OC)cc3)O[C@@H]2[C@H]1O 2356309508 MJTNDUKUXZPGIA-JOMPHRNESA-N 421.494 0.697 0 1 HCAF COc1cccc(CC(=O)N[C@@H]2C[C@H](Cn3cc(-c4cccnc4)nn3)[C@@H](O)[C@@H]2O)c1 2356311698 LKBAYEKVIJRNBI-LVOPCWDJSA-N 423.473 0.818 0 1 HCAF C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)cc(O)c3C(=O)O2)O1 2356717678 VIOXJMNNWGBOLB-XPSJYNMCSA-N 424.446 0.639 0 1 HCAF COc1ccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@@H]2O)cc1 2356735348 PGOWBSIHDKICEH-ZSXPUABSSA-N 413.474 0.935 0 1 HCAF O=C(NCC(F)(F)F)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CCC1 95879133 ZAYNYOPKPHOUNS-RKLWJJNISA-N 413.396 0.817 0 1 HCAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CC1 95904034 ZHODMTGUSLEDMC-USXIJHARSA-N 400.472 0.929 0 1 HCAF Cc1c(O)c2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)C(C)(C)C2 95914016 IXDYXCFZRYXQBB-BUHJVKOASA-N 410.463 0.133 0 1 HCAF biogenic,in-vitro CCOC(=O)Cc1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 587218115 FIOISSKKWGUNSK-AAEUAGOBSA-N 420.422 0.493 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)O 587222319 SOOKFYOALQFMSH-WHFBIAKZSA-N 406.292 0.423 0 1 HCAF CC1=CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@@H]1CO 2356418932 ARJSCFJDAYJUKP-UALPWVKKSA-N 400.512 0.573 0 1 HCAF CN(C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccco2)C[C@@H](CO)O1 61925907 QPNSKNHKBYNGGE-JKSUJKDBSA-N 401.471 0.785 0 3 HCAF COc1ccc(C(=O)N2CCN3C(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)cc1 14743289 UQTSKDDAANYKTD-RTBURBONSA-N 409.442 0.795 0 1 HCAF biogenic Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(N)=O 28374615 BNLSEGXVNPKOOA-VQTJNVASSA-N 424.501 0.434 0 1 HCAF COC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1 45496783 OQRMZSLHTNQGLS-RCDMQAKVSA-N 422.434 0.744 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2cc(C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)ccc12 253639615 IDGIRSPKNOMELI-QRKBLAFPSA-N 414.410 0.551 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)c12 15260435 KLLCDVSOGLKTDV-ACCGBJHTSA-N 416.382 0.386 0 1 HCAF O=C(N[C@@H]1CCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]12)c1cnccn1 33626729 CSZUSJYIPSAQFB-SOLBZPMBSA-N 404.430 0.398 0 1 HCAF biogenic N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cncc(Br)c2[nH]1)C(=O)O 587221553 WBUHWSAMBQSSSM-YUMQZZPRSA-N 414.216 0.024 0 1 HCAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=O)CCC(=O)O[C@H](C)[C@@H](C)O)N(C)C1=O 2356414808 RFBQJBJKMWJKTH-KIBLCYBISA-N 413.515 0.347 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCNCC3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356705937 JXKYHHVMXMOIPQ-NRVIEEGESA-N 407.486 0.459 0 1 HCAF C[C@H](NC(=O)C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1 95675570 NQVHKOMHSOOYQX-IJXRJRJASA-N 417.506 0.387 0 3 HCAF C[C@@]12NC(=O)[C@@H](C[C@]13c1ccccc1N1C(=O)CN[C@H]13)n1c2nc2ccccc2c1=O 14713823 SIIMITFGYHVBGG-LTFXSFKNSA-N 413.437 0.900 0 1 HCAF biogenic CN1CCN(C(=O)C[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1 95677382 OCHDOPTVTSINTO-FRQCXROJSA-N 419.478 0.218 0 1 HCAF COCC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95796590 FDAMVFKBRUGOGM-HNNXBMFYSA-N 423.491 0.212 0 1 HCAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1 95906484 GRMRXMHUYFRXRQ-RYQLBKOJSA-N 412.508 0.941 0 1 HCAF O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NC[C@@H](O)CO)cc2)s1 103237706 ZRGZTQYMBGILLZ-CWZJEYLYSA-N 403.485 0.843 0 1 HCAF N[C@H](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587218560 JQNUWWXAVIPTLV-RQJHMYQMSA-N 404.210 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412.508 0.463 0 1 HCAF CC(=O)O[C@H](C)[C@H](/C=C/[C@@H]1O[C@@H]2[C@H](O)CC(=O)O[C@@H]2[C@@H]1O)OC(=O)c1ccccc1 238730762 JITUUCRNXQBZFY-ZNNGKXNBSA-N 420.414 0.525 0 1 HCAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 261150524 OVMZVMWUKYJJBZ-XLAORIBOSA-N 417.535 0.742 0 1 HCAF CNC(=O)[C@H]1CCCCNC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)N1 6002704 XLPRJAIVGQZMKF-CVEARBPZSA-N 404.467 0.593 0 1 HCAF CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCC(=O)O 29478629 ZVFPBYICJBFDIA-NSHDSACASA-N 405.860 0.333 0 1 HCAF COc1cc(/C=C\c2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2)ccc1O 238780539 KLPUXMNQDCUPNO-IFLIBWAWSA-N 420.414 0.456 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c3c(cc(O)c12)OC[C@@]31O[C@H](CO)[C@H](O)[C@H]1O 2356780616 FOVMHAAPEQFGFL-NSGGIEJNSA-N 414.366 0.572 0 1 HCAF NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)s1 13835301 SNVIUSFXXHRDCP-UHFFFAOYSA-N 410.327 0.682 0 1 HCAF Cc1ccc(CSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1 29206237 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Cn1c(CC(=O)N2CC3(CCNCC3)c3ccccc32)nc(N2CCOCC2)cc1=O 220258527 MKQNVZLABQSHEH-UHFFFAOYSA-N 423.517 0.827 0 1 HCAF O=c1cc(-c2ccccc2)c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2o1 238744003 MGPPAAZCAGWSJS-GRARQNNCSA-N 416.382 0.344 0 1 HCAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)C[C@H](N)C(=O)O)CC(=O)O1 253749552 GWXPRYCNCLTKGI-RBZZFUCTSA-N 417.524 0.326 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)CC3)[C@@H](O)[C@H](O)[C@H]1O 2356573257 GWEGQZMFIOENRB-RTJUMIHMSA-N 420.414 0.343 0 1 HCAF COc1ccc(NC2=N[C@H]3[C@@H](S2)[C@H](C(=O)NCCN(C)C)C[C@@H](O)[C@H]3O)cc1 2356838015 LPHNJEUSFKNBGA-HHARLNAUSA-N 408.524 0.367 0 1 HCAF O=C(O)C=C1C=C(C(=O)O)[C@H](C(=O)O)[C@@H](c2ccc(O)c(O)c2)[C@]1(O)CC(=O)O 14858884 VJOTYOQIXUAZMO-DAYGRLMNSA-N 408.315 0.124 0 1 HCAF biogenic O=C(NCC1CCNCC1)[C@@H]1CC[C@H]2[C@@H](OCc3ccccc3)C[C@H](O)C(=O)N12 26499254 OWOXPCTZECPUCS-MUGJNUQGSA-N 401.507 0.812 0 1 HCAF O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCn2cc(C3CCCC3)nn2)O[C@H]1CO 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O=C(Nc1nccs1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)C1CC1 95879032 NZEKIFVCFJTRPB-OYNZBZHQSA-N 400.460 0.844 0 1 HCAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(C)CC3)O[C@@H]2CO)c1 95905176 JHIKCOSDQZJSET-CEXWTWQISA-N 420.510 0.889 0 1 HCAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](O)[C@H](O)C2)CC1 116508285 MALGNVZPLRYZHA-HDEZJCGLSA-N 423.539 0.710 0 1 HCAF CN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1 253637441 IUVJRJZBHWZHOY-VLRIOREASA-N 420.462 0.269 0 1 HCAF N[C@@H](Cc1nc2ccc(Br)nc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587222001 XKDXDBDEXCXCQT-POYBYMJQSA-N 414.216 0.024 0 1 HCAF CCC(=O)[C@]12N[C@@H]3C[C@]4(C(=O)N(OC)c5cc(OC)ccc54)[C@H]4OC[C@@H]1[C@]32[C@@H]4O 2356351777 GBDFAJWWHVHWEE-NFPBJJFHSA-N 400.431 0.310 0 1 HCAF O=C(NCCN1CCN(CCO)CC1)c1ccc(I)cc1 28702543 LSEBPYZQVRKNLH-UHFFFAOYSA-N 403.264 0.631 0 1 HCAF C=CCNC(=O)N[C@@H]1CCN(C(=O)CSC)[C@H]1C(=O)N[C@@H](C(=O)OC)C(C)C 36353049 NFWCDVGLUNIJEI-BPLDGKMQSA-N 414.528 0.118 0 1 HCAF biogenic CC[S@](=O)CCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(CCCOC)c1=O 43062945 ZLYUKUISIDJCHU-MUUNZHRXSA-N 408.480 0.875 0 1 HCAF O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 100667998 DYYMPDCWQBGYRC-FJIDUMEYSA-N 419.551 0.966 0 1 HCAF O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCOCCOCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 1772583468 OJUOQWIEFWANDB-XLAORIBOSA-N 416.474 0.922 0 1 HCAF NCCCC[C@H](NC(=O)C[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 40563845 VAWBCEAYLKOADX-BZSNNMDCSA-N 404.511 0.636 0 1 HCAF Nc1ncnc2c1c(Br)c(Br)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49014582 ATBZHTMJKTZNPL-LZBJJOGQSA-N 424.049 0.150 0 1 HCAF CCN1C[C@]2(C)[C@H](O)C[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](OC)([C@@H](C[C@@H]32)[C@@H]14)[C@H]5[C@H]6O 95910229 OUHXFIWCHDIJBE-GLJVVQBPSA-N 407.551 0.876 0 1 HCAF biogenic,in-vitro O=C1[C@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCN1CCN(c2cnccn2)CC1 299811707 UFBYXCWXAORJFA-JOCBIADPSA-N 421.523 0.097 0 1 HCAF CCS(=O)(=O)NCCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586944078 PLTNTSWYAGQLDY-UHFFFAOYSA-N 423.539 0.185 0 1 HCAF OCC(=CCc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356389078 GDIIAOCMTDMPBN-OQEHDIDLSA-N 418.442 0.189 0 1 HCAF O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 2356524923 GPGFGFUBECSNTG-PFNIEDPMSA-N 418.398 0.277 0 1 HCAF O=C1CCCN1CCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3CCCCC3)C2)C1=O 2356709482 GOEOQJBULGVIJI-ZWKOTPCHSA-N 418.538 0.190 0 1 HCAF C[C@]12[C@H](O)C[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 6852648 FMCCZSFBYFYVDN-YZWLGSKHSA-N 420.502 0.869 0 1 HCAF O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O 226118211 DSPIXRWDTFDAEZ-YMRNWSTISA-N 418.398 0.541 0 1 HCAF Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 299856403 BTOXVGIGHWWRRK-XNIJJKJLSA-N 406.830 0.286 0 1 HCAF N[C@H](Cc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)N[C@H](CCC(=O)O)C(=O)O 587217652 CQRQDJBNRQFXKV-NXEZZACHSA-N 406.395 0.028 0 1 HCAF 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Nc1cc(Br)cnc1[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226946 YTROKTUHXKDPJA-SLEUVZQESA-N 417.267 0.997 0 1 HCAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C)CC2)cc1 2356298298 OQLDQYURWIOFMZ-QYZOEREBSA-N 422.595 0.931 0 1 HCAF C[C@H](O)C[C@@H]1CC[C@H](O)C=CC(=O)O[C@H](C[C@H](C)O)CC[C@H](O)C=CC(=O)O1 2356722261 BEERLEXZFIUGCD-QQCJEOGWSA-N 400.468 0.760 0 1 HCAF CCO[P@](=O)(O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)O)[C@@H](C)CC 26656903 DYZNMQTZNULDMY-SCRDCRAPSA-N 409.420 0.859 0 1 HCAF O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1C[C@H](O)[C@H](O)[C@H](CO)O1 36160312 DKUVOIUBCISXDG-ROPHOZQPSA-N 420.414 0.827 0 1 HCAF O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1 95677957 ZEQYNXCYKJRRAG-CEXWTWQISA-N 423.485 0.189 0 1 HCAF O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(CCO)CC1 140973020 UKPVYBFKFASODI-UHFFFAOYSA-N 415.469 0.608 0 1 HCAF CN1CCC(N2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@H]2C[C@H](O)CN23)CC1 2356377673 IHUSQUFNGCLALH-PKOBYXMFSA-N 416.497 0.278 0 1 HCAF Cc1cnc(C(=O)[C@H](O)CO[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c12 6072060 ZNCHNBXDOIQLBI-SXWXZWARSA-N 416.430 0.412 0 1 HCAF in-vitro O=C(O)CC[C@H](NC(=O)N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O)C(=O)O 13559943 WGCYURIIBAMUQD-AGIUHOORSA-N 410.379 0.390 0 1 HCAF OC[C@@H]1O[C@@H](n2cnc3c(N[C@@H]4CCCc5ccc(O)cc54)ncnc32)[C@H](O)[C@@H]1O 36272064 QJGCTOHTASXNLV-QUYZETPZSA-N 413.434 0.633 0 1 HCAF Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1 59727191 PNKDYHXWXNUKQK-LQYQHUGMSA-N 406.387 0.304 0 1 HCAF CC1=CCCC(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1 2356450594 AXHWCLOONAGWJC-CCINTAPOSA-N 412.479 0.427 0 1 HCAF O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13132047 QDFNAAKADHGDMF-KGLIPLIRSA-N 406.464 0.767 0 3 HCAF O=C1NC(=O)[C@H](C[C@H]2CNC(=O)c3cc(Br)c(Br)n32)N1 13309137 AQVUROCMBWGIRR-NJGYIYPDSA-N 406.034 0.896 0 1 HCAF biogenic C[C@@H](c1ncc[nH]1)c1nc2ccc(C(=O)N[C@H](CP(=O)(O)O)C(=O)O)cc2n1C 13860229 DZDPTPFWBAEDHC-JOYOIKCWSA-N 421.350 0.809 0 1 HCAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(CN(C)Cc2ccccc2)nn1 25426417 RWQUTEVMWANHEE-XWSJACJDSA-N 400.483 0.937 0 1 HCAF biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](O)[C@@H](N)CC(C)C)C(C)C 27655904 SNBUAFNIUOIFRG-VJANTYMQSA-N 421.538 0.762 0 1 HCAF C[C@H]1O[C@H](OCCCCCCn2cnc3c(N(C)C)ncnc32)[C@@H](O)[C@@H](O)[C@@H]1O 29558126 CCRGCIDFEWLDFM-DPNDMPAOSA-N 409.487 0.297 0 1 HCAF CCC(CC)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)N(CC)CC)[C@@H](O)[C@H]1O 36272624 HCAQPSJUUGBXOI-NRTGNBEESA-N 406.487 0.914 0 1 HCAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCN(C)C)cs1 82071260 VOZIEMLAFOLTRR-CYBMUJFWSA-N 402.542 0.736 0 1 HCAF O=c1c2ccoc2ccn1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl 96175397 XHQVCUKBFHSDGW-FQBWVUSXSA-N 421.833 0.811 0 1 HCAF Nc1ncnc2c1nc(NCc1ccccc1Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 299861233 HXRSLQGBEUJHPP-XNIJJKJLSA-N 406.830 0.286 0 1 HCAF Cn1cc(CNCC2(COc3ccc(S(C)(=O)=O)cc3)C[C@@H](O)[C@H](O)C2)cn1 2356298545 KESRRTHFSWIYCD-QZTJIDSGSA-N 409.508 0.494 0 1 HCAF COC[C@@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@@H]1O 2356337722 APBGDEHDRXVXDG-AEXBHSQCSA-N 413.515 0.135 0 1 HCAF CC(=O)OC[C@H]1O[C@@H](Oc2cccc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O 2356468008 NOWNZNLLOPJVFZ-AZJNEWIHSA-N 420.414 0.806 0 1 HCAF COC[C@]1(O)[C@H](O)CC[C@@H]2[C@@]3(C[C@H](O)c4ccoc4)C(=O)OC[C@]21[C@@H](O)C[C@@H]3C 2356599714 JYCCIAYSKSZWOV-FSBPYSGFSA-N 410.463 0.782 0 1 HCAF O=C(Nc1ccc(Cl)cc1)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1 61928950 AQEJTMLJSYVEGF-MBJXGIAVSA-N 400.840 0.564 0 3 HCAF NCCOc1cccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)c1 27895042 GUTKZOOEQAVTJZ-INIZCTEOSA-N 407.448 0.186 0 1 HCAF NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N1CCC[C@H]1C(=O)O 34450802 SKUBETSGNUIFAN-BZSNNMDCSA-N 402.495 0.390 0 1 HCAF O=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1 35455218 WPPYDDRXZLFEFL-SVTKVRBSSA-N 418.398 0.225 0 1 HCAF CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)nc(S(C)(=O)=O)nc21 40937712 IWSAOTAJYFXIND-UHFFFAOYSA-N 415.368 0.531 0 1 HCAF CC(=S)NCCCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 72125215 XXQRKAPQWIPMNH-XKQJLSEDSA-N 422.551 0.738 0 1 HCAF C[C@@H](NC(=O)C[C@@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1 95675562 NQVHKOMHSOOYQX-BTHPGYMESA-N 417.506 0.387 0 1 HCAF CC(C)NC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 95859770 UNRRBHFUILMFRI-JFIYKMOQSA-N 424.546 0.852 0 1 HCAF O=C(Nc1ccccc1F)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 169317179 IJZOBUYMFAMGNN-XNIJJKJLSA-N 404.358 0.221 0 1 HCAF O=S(=O)(N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@H](O)[C@H]1O)c1ccccc1 2356294648 QWICRIBBIYLUOD-JZGRTCEGSA-N 415.475 0.429 0 1 HCAF CC1=C(CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@]2(C)CCCC(C)(C)[C@H]2[C@H](O)C1 2356830534 JJHBCUGETPYSES-KVEAKOOHSA-N 402.528 0.353 0 1 HCAF CCCOc1nc(NN2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 26642122 YCBXJRXEANYVPH-LSCFUAHRSA-N 408.459 0.039 0 1 HCAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)[C@H](Cc3ccccc3)C(N)=O)S[C@H]12 27421412 RCIYEKFQYPIQAR-AFHCMHBOSA-N 405.476 0.223 0 1 HCAF CC[C@@H](C)[C@H](N)C(=O)OC[C@@H](CCn1cnc2c(O)nc(N)nc21)COC(C)=O 29550896 SGOATZJWLUOJRW-WXHSDQCUSA-N 408.459 0.600 0 1 HCAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)CN(C)C)cc3C(=O)N2C)O1 95661171 ARMLFWYAFNMMJT-UWWQBHOKSA-N 418.494 0.703 0 1 HCAF COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)N3CCOCC3)O[C@@H]2CO)c1 95905194 NIKOLBQWRIFBQT-OKZBNKHCSA-N 407.467 0.974 0 1 HCAF CC[C@H](C)[C@H]1NC(=O)[C@@H](CCCNC(=O)CCC(=O)O[C@H](C)[C@H](C)O)N(C)C1=O 238782802 RFBQJBJKMWJKTH-PQHDGLIZSA-N 413.515 0.347 0 1 HCAF O=C(O)CNCCNCc1nc2c(I)cnc(Cl)c2[nH]1 587229259 TUPQRKMRWWCROY-UHFFFAOYSA-N 409.615 0.980 0 1 HCAF C[C@@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)CC(=O)c1ccc(F)cc1 1857650760 UFKXYBJXFJTOKK-NSHDSACASA-N 402.382 0.778 0 1 HCAF Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c3c(c(=O)oc12)CCCCC3 2356505255 XMAZBNRXXKJBCE-OHHNFCFSSA-N 406.431 0.549 0 1 HCAF CN1[C@H]2CCN(Cc3csnn3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccco1 2356834054 KLQSRJYHONSNSU-HFTRVMKXSA-N 418.523 0.601 0 1 HCAF COc1ccc(CCNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 49014616 JSUZSDQUADHKQY-ZIGSKRJUSA-N 401.423 0.101 0 1 HCAF COC(=O)c1nc(-c2cn(Cc3ccccc3)nn2)n(COCCOC(C)=O)n1 95560837 ZEPVPHUDSUNGES-UHFFFAOYSA-N 400.395 0.909 0 1 HCAF O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCCc1cscn1 95678303 QCPIRAQCKOOPTJ-YESZJQIVSA-N 409.508 0.419 0 1 HCAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](O)[C@@H](O)C(=O)O)[nH]c3c2)cc1 586893541 VCMYKEXDQIRXIW-HUUCEWRRSA-N 407.404 0.851 0 1 HCAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccncn1 1857534586 XHXZPSXFANIZCA-CVEARBPZSA-N 404.471 0.955 0 1 HCAF COC(=O)[C@H](C)C[C@@H](C)C(=O)N1CCOCCOCCOCCOCCOCC1 5357375 MEUVVZJSUYQCIP-QZTJIDSGSA-N 419.515 0.747 0 1 HCAF CCOC(OCC)c1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]c1=O 38268614 WQGBHNPMJPZECS-RRFJBIMHSA-N 414.411 0.391 0 1 HCAF CCN1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)S1(=O)=O 40430133 NALORMGZJQNJKI-ZDUSSCGKSA-N 400.432 0.674 0 1 HCAF CC[C@H]1Cn2c(c(NC(=O)CCc3cccnc3)c(=O)n(CC(=O)OC)c2=O)N1 82208254 JMEBYORJISOWKE-ZDUSSCGKSA-N 401.423 0.353 0 1 HCAF CS(=O)(=O)c1ccc(OC[C@@]2(CNC(=O)c3cccnc3)C[C@H](O)[C@H](O)C2)cc1 2356298619 OSLXAYFNXXROPH-OPVJXMOQSA-N 420.487 0.796 0 1 HCAF CC(=O)O[C@@H]1C[C@@]23C[C@](C)(O)[C@@H](CC[C@@]24O[C@@]12[C@H]([C@H](O)[C@H](O)C2(C)C)[C@@H]4C)[C@@H]3O 2356403495 LIJHFRFYTLGTAB-DSKFTNTISA-N 410.507 0.756 0 1 HCAF COc1cccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@H]2O)c1 2356735324 OETLXYRRJWWVFD-UYWIDEMCSA-N 413.474 0.935 0 1 HCAF CC(=O)O[C@H]1CO[C@H](N2C(=O)C(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13551094 RPCHJXYHOXHSLC-RUENVJTFSA-N 405.359 0.367 0 1 HCAF CC(=O)OC[C@H]1O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 15206638 CFAJEDWNNGFOQV-JKJDWNRSSA-N 406.409 0.349 0 1 HCAF CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H](C(=O)NCC(=O)O)C1 29347444 GZPOJYRCVGBXRR-KBPBESRZSA-N 414.503 0.448 0 1 HCAF CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@@](O)(COC(=O)c2ccccc2)[C@@H]1OC(C)=O 70454902 BJASBPAUIPMSBA-XFKSJGNHSA-N 406.387 0.939 0 1 HCAF biogenic,in-vitro CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2C)[C@@H](CO)O1 95905609 HATKUJHYXRUFAB-ARFHVFGLSA-N 420.553 0.511 0 1 HCAF COC[C@H]1CCCN1Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205042705 IQNQKELIKQJRHS-BFTHVDOESA-N 413.442 0.317 0 1 HCAF CN1CCC(NC[C@@H]2O[C@@H]3C[C@H](CC(=O)N4CCC(F)(F)C4)O[C@H]3[C@@H]2O)CC1 2356290025 HKSCZRLJAMEIJV-DMHIMHRUSA-N 403.470 0.214 0 1 HCAF CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O 2583566 QJCKSASQOOXSCY-SHUHUVMISA-N 413.426 0.961 0 1 HCAF COc1ccc(/C=C\c2cc(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O 90162619 GKAJCVFOJGXVIA-KRGSVVTESA-N 420.414 0.456 0 1 HCAF N=C(N)c1ccc(CNC(=O)CCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1 95564884 PIDZFNSFNMCAMH-UHFFFAOYSA-N 402.480 0.240 0 1 HCAF OCCN(CCO)C(=S)SC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 103264727 PACZNCSWGZSOSP-INIZCTEOSA-N 418.491 0.749 0 1 HCAF COc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccccc3)c2=O)cc1 169335105 IMNOICVKUZUFQA-UHFFFAOYSA-N 423.477 0.405 0 1 HCAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=O)CCC(=O)O[C@H](C)[C@H](C)O)N(C)C1=O 2356414807 RFBQJBJKMWJKTH-GLRLOKQVSA-N 413.515 0.347 0 1 HCAF Cc1c(O[C@@H]2O[C@H](COC(=O)C=Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)occc1=O 2356652614 JRUMXTPQUYPUHC-FSZSSBBTSA-N 418.398 0.391 0 1 HCAF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)C[C@H](O)[C@H]2C1=CC(=O)OC1 5535139 LKRKDJSHACERQF-SNZKZZEUSA-N 420.502 0.869 0 1 HCAF biogenic COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(C)=O 28816940 FXBHGLNIIVGSSW-UHFFFAOYSA-N 414.469 0.567 0 1 HCAF CN(CCO)C(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29465880 ADOZKJIGQGIYKP-GOSISDBHSA-N 418.490 0.924 0 1 HCAF C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1 95676458 VZQKOZAJNGTVKC-MTFMMBMASA-N 419.522 0.611 0 1 HCAF O=c1cc(-c2ccccc2)oc2cccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12 257461704 KCTFPBYBZISAEX-JBINPLMMSA-N 400.383 0.639 0 1 HCAF endogenous,in-man O=C(C=Cc1ccccc1)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356730780 HEHKQMPTGIUPMG-KPACCLEDSA-N 402.399 0.835 0 1 HCAF Cc1cc(O)c(C(=O)c2c(O)cc(O)cc2C(=O)O)c(O)c1C(=O)OC[C@H](O)CO 2356787614 BNNXQSFBNPMEGH-SECBINFHSA-N 422.342 0.257 0 1 HCAF CN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccco3)C[C@@H](CO)O2)CC1 61906902 ZFFABRKZTNKSDZ-DLBZAZTESA-N 413.482 0.563 0 3 HCAF CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@@H](CC(=O)NCCO)C(=O)NCCOC1=O 102800988 HQAKYVLWNSRJMJ-ZYOQUQOHSA-N 412.483 0.459 0 3 HCAF CS(=O)(=O)c1ccc(OCC2(CNC(=O)c3cccnc3)C[C@H](O)[C@@H](O)C2)cc1 2356298621 OSLXAYFNXXROPH-ROUUACIJSA-N 420.487 0.796 0 1 HCAF CC1(C)O[C@@](C)([C@H]2CC=C(CO)CC2)CC[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356625173 CRBXWJUDXHHIDC-MRFTWIHUSA-N 416.511 0.238 0 1 HCAF Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)C(=O)[C@]3(O)C(C)(C)C(=O)C[C@]3(O)[C@H](C)[C@H]1C2 2356866599 WGHOCMXHILEPRJ-RJFDLUCGSA-N 420.458 0.607 0 1 HCAF COc1cc(C[C@@]2(O)COC(=O)[C@@]2(O)Cc2cc(OC)c(O)c(OC)c2)ccc1O 15117733 NVTQFSAVXONBFF-RTWAWAEBSA-N 420.414 0.928 0 1 HCAF biogenic Nc1nc(SCCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 29058683 YJHXACPLHMKPDD-LSCFUAHRSA-N 403.464 0.355 0 1 HCAF CC(C)=C1CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@](C)(O)[C@H]2C1 39062522 GXPDJVACSBSJGX-HPZPIGHWSA-N 400.512 0.859 0 1 HCAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)C1CC1 95661232 HEIBNMHSSNMFIU-MPGHIAIKSA-N 407.515 0.671 0 1 HCAF C[C@H](NC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3C)CC1=O)C(=O)O 217096288 XNPGYMNIOBCBJA-KPTFUQOLSA-N 416.474 0.580 0 1 HCAF COCC(=O)N[C@@H]1CCN(c2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)C1 299879769 LFMJFFRIAZYJSH-CHWSQXEVSA-N 419.482 0.781 0 1 HCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)Cc2cccc(Cl)c2)[C@@H](O)[C@H]1O 473117997 JRECTHPIDIEADI-XKLVTHTNSA-N 419.825 0.467 0 1 HCAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(O)ncnc4[nH]3)cc2)CC1 586956741 GTBVGEHOPNBMIX-UHFFFAOYSA-N 402.436 0.578 0 1 HCAF O=C1c2ccc(O)cc2O[C@]2(C(=O)O[C@H]([C@@H](O)CO)[C@@H]2O)[C@@H]1c1ccc(F)cc1 587356574 KFOMFTWVQFYMHT-URPIHNGPSA-N 404.346 0.269 0 1 HCAF CC(=O)N1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772642617 CEZIJSMRTRSFEF-LBPRGKRZSA-N 410.482 0.334 0 1 HCAF CC1=CCCC(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C[C@@H]2OC(=O)[C@@H](C)[C@H]2CC1 2356450595 AXHWCLOONAGWJC-HJDOEVEASA-N 412.479 0.427 0 1 HCAF COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c12)[C@H](C)OC3=O 2356673285 FKFDDEWUPQUBNO-FIRXYBGESA-N 406.387 0.259 0 1 HCAF O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O 5762946 BKTLDUAIYORMAO-LSDHHAIUSA-N 418.406 0.681 0 1 HCAF NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(C(=O)O)c(OCC(=O)O)ccc2c1 13863744 RVBAYLVZMREMRK-LBPRGKRZSA-N 418.358 0.450 0 1 HCAF Cc1cn([C@H]2C[C@H]3O[C@@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)c(=O)[nH]c1=O 38628793 WTZFKHNHHRPQOU-WBOJAVRRSA-N 410.319 0.536 0 1 HCAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2cnccn2)[C@H](CO)O1)NCc1ccccc1F 95675192 MINIXHYBIVPWCS-LESCRADOSA-N 402.426 0.961 0 1 HCAF CN(C)Cc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1 95904538 QPXYBLAGGYOKBH-NZSAHSFTSA-N 423.539 0.617 0 1 HCAF CCn1ncc2c(C)cc(Nc3nc(N[C@@H]4CCOC[C@@H]4N)nnc3C(N)=O)cc21 223222155 NUBNRESSAWWINK-UONOGXRCSA-N 411.470 0.920 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)O 587219242 JYUILCWWQNTMES-QWRGUYRKSA-N 418.385 0.192 0 1 HCAF NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl 1857592863 WEOFIRPZWSUJBC-UHFFFAOYSA-N 424.928 0.816 0 1 HCAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2c1OC(=O)c1c(O)cc(C)cc1C2 2356796748 NMTIFKCUUAGPFY-QTQZEZTPSA-N 418.398 0.650 0 1 HCAF CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@H]12 17354669 ZZWMNHFULAIJHB-QAUQUCRQSA-N 412.398 0.147 0 1 HCAF biogenic C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 29475699 UDCDKGHUDICLCJ-LRDDRELGSA-N 419.459 0.264 0 1 HCAF NCCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29478238 QZTXPZDDTFPSLV-QGZVFWFLSA-N 403.479 0.549 0 1 HCAF COc1cc2nc(NC[C@@H](O)CO)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130699 VIHMYNAMGGIUDQ-DGCLKSJQSA-N 405.455 0.493 0 1 HCAF CN1CCN(C(=O)c2cccc(/C=c3\nc(O)/c(=C/c4ccccn4)nc3O)c2)CC1 1857642774 SNNOOPAXTZZDKZ-SGAFJUGLSA-N 417.469 0.328 0 1 HCAF Cn1ccnc1CNCC1(COc2ccc(S(C)(=O)=O)cc2)C[C@@H](O)[C@H](O)C1 2356289813 ADSVYGBKWUOUIZ-IAGOWNOFSA-N 409.508 0.494 0 1 HCAF C[C@@H]1[C@@H]2C[C@@H]3CC[C@]2(C)[C@@](O)(C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3(C)C 2356654808 KXCSCHVOMFFTAA-XMCAVDCXSA-N 400.512 0.405 0 1 HCAF O=C1C[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21 13322014 DEMKZLAVQYISIA-IJNCOMJVSA-N 418.398 0.277 0 1 HCAF in-man CC(C)=CC(=O)N1C[C@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N(C)CC(N)=O 25170614 AOPWGLZINWWWMV-CVEARBPZSA-N 407.515 0.498 0 1 HCAF biogenic CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)cc2n(C)c1=O 40411680 DLDXAAWYBLTTEM-UHFFFAOYSA-N 400.435 0.593 0 1 HCAF in-vivo O=c1cc(-c2ccc(O)cc2)oc2c3c(cc(O)c12)OC[C@@]31O[C@H](CO)[C@@H](O)[C@@H]1O 2356780615 FOVMHAAPEQFGFL-DPDLHNOKSA-N 414.366 0.572 0 1 HCAF Nc1ccn([C@@H]2O[C@H](C(=O)N(CCC3=CCCCC3)CC3CC3)[C@@H](O)[C@H]2O)c(=O)n1 72135934 FGMIWYSKCVZFKY-HLNWXESRSA-N 418.494 0.574 0 3 HCAF C[C@H]1O[C@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 1531576 GLLUYNRFPAMGQR-CLRDLTIHSA-N 420.414 0.825 0 1 HCAF Nc1nc2nn(-c3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3)nc2c(=O)[nH]1 13559920 NSJHLMPPJVGALS-UHFFFAOYSA-N 405.374 0.745 0 1 HCAF CCCN(CCc1ccccc1OC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O 13778792 XISPDBALALKGMY-KFKAGJAMSA-N 419.478 0.676 0 1 HCAF CO[C@@H]1O[C@H](Cn2cc(-c3ccc(Br)cc3)nn2)[C@H](O)[C@H](O)[C@H]1O 49069351 COWAWIKYZVZSTK-GZBLMMOJSA-N 400.229 0.162 0 1 HCAF O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2)coc2cc(O)ccc12 59728014 FIENOOOOPYEDMI-MQBSTWLZSA-N 416.382 0.344 0 1 HCAF O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1 72106147 VQMBJPMUNYPSQQ-GJGATLCTSA-N 410.806 0.884 0 1 HCAF C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1 95676464 VZQKOZAJNGTVKC-RNQOJCNYSA-N 419.522 0.611 0 1 HCAF NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)c(Br)c32)N1 101191674 ZITKTAJHKVYGTC-UTCJRWHESA-N 403.034 0.829 0 1 HCAF COc1cc2c(oc3cccc(O)c32)c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 144677181 DAOOAXHBKMQZRM-CTXHMNPMSA-N 422.386 0.488 0 1 HCAF COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CC(C)C)c1 299860222 IWAUNRCIKSBKKY-HOTGVXAUSA-N 407.515 0.981 0 1 HCAF CC1(C)CC(Nc2nn[nH]n2)=C[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963198792 ATOJTSZOYYYDFJ-PJSUUKDQSA-N 423.481 0.692 0 1 HCAF Cc1cc(O)c2c(c1)[C@H](O)c1cc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)cc(O)c1[C@H]2O 2356487316 WQYFDDNJEJYNOJ-HRSUEQTOSA-N 420.414 0.089 0 1 HCAF COC(=O)[C@H](CC(=O)O)NC(=O)C1=C[C@H](Oc2ccc(C)c(C)c2)[C@@H](O)[C@@H](O)C1 6234131 JTQGXXRSBACKKP-OVWQWFNUSA-N 407.419 0.235 0 1 HCAF biogenic COCC(=O)OC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27884458 NGWINTPSYNWYMP-QFIPXVFZSA-N 422.393 0.859 0 1 HCAF O=C(O)c1cn([C@@H]2[C@@H](O)[C@H](Sc3nc4ccccc4s3)O[C@H](CO)[C@@H]2O)nn1 72114703 RLSVOCZLHIVCSM-XTYGHYOUSA-N 424.460 0.358 0 1 HCAF CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 95905580 VWGNZTZPWKEFLR-BPQIPLTHSA-N 413.540 0.331 0 1 HCAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1 95905989 BCGWQPUFPRNZMW-RYQLBKOJSA-N 420.491 0.370 0 1 HCAF O=C(NC[C@@H]1O[C@H](CNC(=O)c2ccccc2Cl)[C@@H](O)[C@H]1O)c1ccccc1 1772594194 NGCYXSOUZQZQPG-XWTMOSNGSA-N 404.850 0.989 0 1 HCAF CC(=O)N1C[C@H](C)[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772617032 OTOKLYVTHGRXFY-SUMWQHHRSA-N 424.509 0.582 0 1 HCAF CN1C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C1=O)N2C(=O)c1ccc(Br)cc1 61949218 UNUNANIYJJMEDE-SJBDTSRBSA-N 420.263 0.735 0 3 HCAF O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 33669134 JNSLCAFKRVTPDV-UGNRZPKXSA-N 417.531 0.869 0 1 HCAF CCC(=O)c1ccccc1NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 49015554 UGBNOISJWRQWPQ-QCUYGVNKSA-N 412.406 0.259 0 1 HCAF CCOC(=O)N1C(=O)[C@H]2[C@H]3CC[C@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(C(=O)OCC)C(=O)[C@@H]2[C@H]31 195127260 DXURKDKXLWMVOV-DJAIQECYSA-N 418.402 0.788 0 1 HCAF C[C@]1(CO)O[C@H](n2cc(C(=O)NC(=O)OCc3ccccc3)c(O)nc2=O)C[C@H]1O 254077869 OCTMTLLSBABYGR-BIENJYKASA-N 419.390 0.046 0 1 HCAF CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 238759486 NXCYBYJXCJWMRY-RVYHLWOMSA-N 412.523 0.739 0 1 HCAF COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1OC[C@@](O)(CO)[C@H]1O 299839761 TYIIHTIQHWAIAM-QGTPRVQTSA-N 421.841 0.714 0 1 HCAF CC1(C)[C@H]2CC[C@@]3(C)[C@@H](C2)[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@]13O 2356513176 VATYYKISSHYVBZ-ZHPPEQCNSA-N 400.512 0.406 0 1 HCAF CC1=CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356564215 VABXQJHIONSXPQ-PAAXGQLSSA-N 410.463 0.180 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12 12501597 KYQZWONCHDNPDP-WTNASJBWSA-N 416.382 0.344 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 15058241 IRHAYEHCEVRWSB-WTNASJBWSA-N 416.382 0.344 0 1 HCAF endogenous,in-man CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H]1CCCO1)[C@@H]1Cc2cccc(O)c2C(=O)O1 40423665 SPKBVDIVCYEUDB-DAYRTQLQSA-N 407.463 0.905 0 1 HCAF O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12 95889714 XUDNWQSXPROHLK-COOXJJLMSA-N 400.383 0.639 0 1 HCAF C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccccc1)O[C@@H]1C[C@H](C(=O)O)C[C@H](O)[C@]1(O)C2=O 238746324 XUYMFMZUGFKHAN-MHKWEUDPSA-N 420.414 0.519 0 1 HCAF CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cl)cc1)C(N)=O 1857640227 HYFKQJCFRANGAV-GJZGRUSLSA-N 424.933 0.718 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@H]2O1)N1CCOCC1 2356683150 JGFUSCUCSKFRSF-BEUFEYIVSA-N 410.898 0.964 0 1 HCAF CC(C)=CCCC(C)=CC[C@H](O)C(C)=C[C@H](O)[C@@]1(O)[C@@H](O)[C@@H](O)C(CO)=C[C@H]1O 2356829749 JBQQKZYFWZIQDY-GVUKCBQMSA-N 412.523 0.483 0 1 HCAF OC[C@@H]1O[C@H](OC2=Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H]1O 2356864029 UUETVYSUFQIKBF-OMZCGLGVSA-N 404.371 0.734 0 1 HCAF Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCC(=O)O)c3)n2C)n(C)c1=O 12405696 JPNMOUGHIUTCRP-BQYQJAHWSA-N 411.418 0.944 0 1 HCAF COC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1S(=O)(=O)c1cccs1 25417518 JCCTWKLNBQVBCE-CYBMUJFWSA-N 401.510 0.122 0 1 HCAF biogenic O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 59731502 ASMYXLDPYBVDFS-YGBSJELFSA-N 402.355 0.689 0 1 HCAF CSc1nc(NCCc2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 84709842 BQGDVUVENDBVJV-SCFUHWHPSA-N 417.491 0.814 0 1 HCAF CCCn1c(=O)n(CC)c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc21 1772651789 KNXHRDOUCFYUMN-UHFFFAOYSA-N 414.466 0.437 0 1 HCAF CC1=CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]2(C)[C@H]1CO 2356418931 ARJSCFJDAYJUKP-TVIIOABMSA-N 400.512 0.573 0 1 HCAF C[C@H](O)C[C@@H]1CC[C@H](O)C=CC(=O)O[C@H](C)C[C@@H](O)CC[C@H](O)C=CC(=O)O1 2356722701 NXGWQHYMRZJAGZ-COZGXFGHSA-N 400.468 0.760 0 1 HCAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NCc3ccccn3)CN21 2356836129 KXLRVANIJRAYMC-ZRNYENFQSA-N 415.538 0.530 0 1 HCAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@H](NC(=O)CCC(=O)O)CO[C@@H]32)cc1 2356850286 POXOLLUPUWOYLT-DTTOXWODSA-N 416.438 0.094 0 1 HCAF CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61947214 CKIVZZTWHUCBGC-DXEZIKHYSA-N 401.463 0.592 0 3 HCAF CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c1 13740739 QPJHZNAJHYXNNW-UHFFFAOYSA-N 408.466 0.682 0 1 HCAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15062960 CNNUKFIXGVQJSF-RYFZRTLDSA-N 418.398 0.925 0 1 HCAF endogenous,in-man N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H]1CCc2ccccc21 40632057 YPZJOSFTWLGQIA-RBUKOAKNSA-N 410.474 0.298 0 1 HCAF COC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1 45496570 LSAVDSMWTYAIPK-LJLILKBBSA-N 408.407 0.356 0 1 HCAF N[C@@H](Cc1nc2ccc(Br)cc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587217149 BBTOFQSNZCBCLB-WCBMZHEXSA-N 413.228 0.629 0 1 HCAF Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2oc(=O)c3c(c12)O[C@H](C)C3(C)C 2356650408 DJIFKQZSWFBCCE-FQUMLQFYSA-N 422.430 0.339 0 1 HCAF CCCCCn1nnnc1[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1Cc1ccco1 203465437 JHISPSVCQOVLHE-QGZVFWFLSA-N 410.500 0.976 0 3 HCAF C[C@H](N[C@@H](C(=O)O)[C@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 13590070 VIHKIBSMMVVAFW-PQEBFOHHSA-N 417.462 0.798 0 1 HCAF C[C@H](CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1 13823864 AICJVUAYBZJGAJ-DPHITLOKSA-N 400.439 0.236 0 1 HCAF CN(C)CC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NCc1ccccc1)[C@@H]2CO 95881117 ZVHYNPKYVAIPOU-IIPCHUTBSA-N 424.501 0.217 0 1 HCAF CN(C)Cc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1 95904541 QPXYBLAGGYOKBH-NEWSRXKRSA-N 423.539 0.617 0 1 HCAF Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)nnn1-c1nc(=O)c2cccn2[nH]1 1857597747 OTAKMBRMGDXZPK-UHFFFAOYSA-N 418.408 0.467 0 1 HCAF Cc1nc(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[nH]c1-c1ccc(C(F)(F)F)cc1 1857643355 FUOAYGOBZDJVMO-PDWCTOEPSA-N 417.340 0.708 0 1 HCAF CC(=O)O[C@H]1CO[C@@H](N2C(=O)C(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1631738 RPCHJXYHOXHSLC-LKCYJCQHSA-N 405.359 0.367 0 1 HCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)ncnc32)[C@H](O)[C@@H]1O 12405580 IURJXYXYKKKICE-KSVNGYGVSA-N 412.450 0.502 0 1 HCAF Nc1ncnc2c1ncn2[C@@H]1C[C@@H](OC[P@@](=O)(O)OP(=O)(O)O)[C@@H]2C[C@@H]21 40701114 NURRCFGSJHVIER-JQCXWYLXSA-N 405.244 0.627 0 1 HCAF Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1 59727183 PNKDYHXWXNUKQK-CETDPJCDSA-N 406.387 0.304 0 1 HCAF OCc1cc([C@H](O)CNCCCCNC[C@H](O)c2ccc(O)c(CO)c2)ccc1O 73240698 FNAGHHYOUJKYTB-SZPZYZBQSA-N 420.506 0.809 0 1 HCAF Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)C3CC3)O2)c1 95884757 GUWKGYLKFCPJGV-ZSYWTGECSA-N 420.510 0.015 0 1 HCAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCCc4ccccn4)nc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c1c(C(=O)N2CCN([C@H]3CCC3(F)F)CC2)nnn1-c1nc(=O)c2cccn2[nH]1 1857584331 VNQJBXYOXVKLTJ-ZDUSSCGKSA-N 418.408 0.467 0 1 HCAF COc1cccc(-c2cn(CC[C@H]3CC[C@H](NC(=O)CN(C)C)[C@@H](CO)O3)nn2)c1 95675596 KWVYROQUXUCXNL-IMFGXOCKSA-N 417.510 0.930 0 1 HCAF Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1 238753406 PNKDYHXWXNUKQK-XVAUXIKLSA-N 406.387 0.304 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCOCC3)[C@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356289245 RWNNYYQRIJWKFA-XJEPWFOTSA-N 408.470 0.886 0 1 HCAF CC(C)=CC(=O)N1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1C(=O)N(C)CC(N)=O 3839058 AOPWGLZINWWWMV-HOTGVXAUSA-N 407.515 0.498 0 1 HCAF biogenic Nc1nc(=O)n([C@H]2CSC3(COP(=O)(O)OC3)O2)cc1Br 28771983 RNNMRRLUFNPNIS-ZCFIWIBFSA-N 400.147 0.694 0 1 HCAF O=C(COc1cccc2[nH]c(=O)cnc12)NC[C@H](O)CN1CCc2ccccc2C1 218918052 BHHSWQSNBXDCGH-KRWDZBQOSA-N 408.458 0.837 0 1 HCAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)ncnc43)[C@H](O)[C@@H]2O)n1 1772635179 VLAOLJRMDZJSLN-PFHKOEEOSA-N 413.398 0.030 0 1 HCAF O=c1oc(-c2cccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc2ccccc12 2356415620 QJMBQROXERHDHA-IYWGDAJJSA-N 400.383 0.639 0 1 HCAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NC(=O)NC(C)C)[C@H]3O)c2cc1OC 2356454351 IRRNUVCPWMDMLO-SFFUCWETSA-N 406.439 0.787 0 1 HCAF CN(CCCOc1ccc(F)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O 26747775 STPLISLRBATLKY-UHFFFAOYSA-N 401.264 0.918 0 1 HCAF CC(=O)Nc1ccc(S(=O)(=O)NCCNC[C@H](O)COc2ccccc2)cc1 27109167 KHLOHKXSVVIURE-KRWDZBQOSA-N 407.492 0.953 0 1 HCAF CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccc4c(c3)OCO4)C(=O)N2[C@@H]1C(=O)O 40492184 DLSZKLUMBPWPLT-RTWAVKEYSA-N 422.415 0.215 0 1 HCAF Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(C(C)(C)O)n(CCO)c2n1 115266052 MJKNDQVAWMECBQ-UHFFFAOYSA-N 414.470 0.230 0 1 HCAF in-vivo N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc3c(cc2[nH]1)OCCCO3 587220109 MPTHIRWXJYOAKL-VHSXEESVSA-N 406.395 0.548 0 1 HCAF CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=O)CCC(=O)O[C@@H](C)[C@H](C)O)N(C)C1=O 2356414809 RFBQJBJKMWJKTH-PQKJENKHSA-N 413.515 0.347 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)cc3c2C=C[C@H](c2ccc(O)cc2)O3)[C@@H](O)[C@H](O)[C@H]1O 2356844939 NZTUFUMZMIFDAJ-IGALEPNSSA-N 418.398 0.423 0 1 HCAF COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2cc3c(c(O)c12)C(=O)C[C@@](C)(O)C3 35796633 GPKKBAJJMITEJA-LZHVCYTJSA-N 420.414 0.252 0 1 HCAF CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1 84689504 DUCIZBPRHAYUHV-JGLNRKDHSA-N 423.849 0.545 0 1 HCAF COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NC3CCC3)O[C@H]2CO)c1 95906894 UPNRBJUYILMSJP-NXHRZFHOSA-N 410.492 0.717 0 1 HCAF COc1ccnc(COc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205029736 FCFZPSYAFYOHPF-NSIKDUERSA-N 422.405 0.862 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(=O)O 587217312 AYDYAJHTQCWCMZ-RQJHMYQMSA-N 404.757 0.799 0 1 HCAF N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F 14953129 FTLUUVBGZIXRRD-CXAGYDPISA-N 409.412 0.978 0 1 HCAF CC(C)NC(=O)N1CCN(C(=O)C2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCNC1=O 25429561 MGUUVWCIXUAXSQ-DLBZAZTESA-N 421.542 0.592 0 1 HCAF biogenic Cc1ccnc(S(=O)(=O)N2CC(C(=O)N3CCN(c4ccncc4)CC3)C2)c1 84722580 NIHGMBOIYFWDGF-UHFFFAOYSA-N 401.492 0.754 0 1 HCAF O=C(CCc1ccccc1)c1c(O)cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 257510155 PDEJQNUGODFPTR-JBINPLMMSA-N 420.414 0.092 0 1 HCAF endogenous,in-man COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356323730 MRFWRRIFBOKMGW-IYWGDAJJSA-N 422.430 0.989 0 1 HCAF CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)O)[C@@H]1O)[C@H]32 2356507419 VLNIKBFMRHFVHQ-WXEUSARHSA-N 400.475 0.982 0 1 HCAF COCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@H](CO)O1 95899743 SHBCFUNHSZQMRX-HMPASCQOSA-N 408.451 0.419 0 1 HCAF COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4noc(C(N)=O)n4)CC3)c2c1 220770272 FTNGUVUKNTWCET-UHFFFAOYSA-N 413.438 0.695 0 1 HCAF CC1=CC[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)C(C)=CC[C@@H]2[C@H](C1)OC(=O)[C@H]2C 2356287126 COGPQHPZNUXKCA-KZJNBSHKSA-N 412.479 0.426 0 1 HCAF OC[C@H]1O[C@@H](Oc2ccc([C@H]3CCc4c(O)cc(O)cc4O3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356400770 JPGQCDMAMXEERS-MMIASXOFSA-N 420.414 0.343 0 1 HCAF CO[C@@H]1[C@H](O)[C@H](O)[C@H]2O[C@@]1(O)CCC(=O)O[C@H](c1ccccc1)[C@H](O)[C@@H](C)C[C@H]2C 2356715660 NZWZEUXOJXVUKT-VKUGGGJLSA-N 424.490 0.912 0 1 HCAF CC1(C)[C@](C)(n2cc(I)c(=O)[nH]c2=O)O[C@](C)(CO)[C@]1(C)O 12358690 IPNDKTPDGPXIBO-MGPQQGTHSA-N 424.235 0.372 0 1 HCAF Nc1nc(NCC[C@H]2C[C@H]3CC[C@@H]2C3)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 26575333 LMQZGKXQADOYED-JARPSTCYSA-N 404.471 0.258 0 1 HCAF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)NCc3cccs3)[C@H]2SC1 27732881 VOWNFXFJVDYXAO-SMDDNHRTSA-N 411.461 0.733 0 1 HCAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCN(C)C)cs1 82071259 VOZIEMLAFOLTRR-ZDUSSCGKSA-N 402.542 0.736 0 1 HCAF COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@@H]1O5 169364194 VYGVQURMYFVOPO-CHIFPDCOSA-N 414.458 0.390 0 1 HCAF N[C@@H](Cc1nc2cccc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587222628 ZKUQAIWLKFRJMY-WPRPVWTQSA-N 413.228 0.629 0 1 HCAF CCOC(=O)c1ccc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2c1 587223500 WJZIICLOFSELMQ-ZYHUDNBSSA-N 406.395 0.044 0 1 HCAF O=C1O[C@H]([C@@H](O)CO)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587356301 JGXCQFPLCWUNMJ-ASCUOWJESA-N 402.330 0.477 0 1 HCAF Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NCC(=O)O)cc21 13860214 PDQAWZCYKZYGML-UHFFFAOYSA-N 406.402 0.954 0 1 HCAF CC(=O)c1c(C)c(Cl)c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2c1O 14412877 HEPVWAFOECZRTB-MNHFLTBFSA-N 412.822 0.889 0 1 HCAF endogenous,in-man COC(=O)/C=C1\S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2C(C(=O)O)=C1C 28235168 ZVTQUUOSNOOBJF-ICUTWKONSA-N 417.443 0.502 0 1 HCAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Cl)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 49034894 ANTABENSPIZNNB-CMZRPVNOSA-N 401.246 0.889 0 1 HCAF CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)CCC=C(CO)[C@@H]2C1 73310169 PXMONFDWFWAIMC-MPSLSGHYSA-N 400.512 0.717 0 1 HCAF CN1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)CC[C@H]21 95887147 KYYMAGJDIHMERU-BQJUDKOJSA-N 403.523 0.964 0 1 HCAF CC(=O)N1CCN([C@@]23O[C@]4(N5CCN(C(C)=O)CC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CC1 195477979 CEAFPVZMJUEATR-LFPLSNRHSA-N 412.534 0.125 0 1 HCAF C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CC[C@@H](C)O[C@@H]1[C@H](CO)O[C@H](O)[C@@H](O)[C@H]1O 523042092 MPLHCMVYUWQYNN-WDJFBFPQSA-N 414.495 0.506 0 1 HCAF biogenic CC1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)=C[C@@H]2OC(=O)[C@@H](C)[C@H]2CC1 2356519778 OWPORVMZZJAHEF-MAELFIOJSA-N 412.479 0.426 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccncc3F)[C@H](O)[C@H]2O1)N1CCC(F)(F)C1 2356760855 QPDZOPYMRGTUSY-UIVXMWCNSA-N 415.412 0.854 0 1 HCAF CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3cccs3)CN12 2356846044 OJRRLQYMFFOHFB-BFHYXJOUSA-N 414.553 0.273 0 1 HCAF O=C(NCc1cccnc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@H]12 2356848469 PFCGEVORXQEJSC-ILOCAZANSA-N 416.478 0.711 0 1 HCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)[C@@H]1O 40423358 WUKVYEJUMZSHDS-CENBSLRLSA-N 410.862 0.590 0 1 HCAF CO[C@@H]1O[C@H](Cn2c(C)nc(Br)c2Br)[C@H](O)[C@@H](O)[C@@H]1O 299816846 UYDAUFQWXCMYGP-BHXYIJGRSA-N 416.066 0.171 0 1 HCAF CC(=O)OC[C@]1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@@H]3[C@]23CO[C@H](O)[C@H]31)[C@@H](C)C4=O 2356674944 ZXTRCQHZIKZWRN-HBJMEVSVSA-N 422.474 0.819 0 1 HCAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO)c1cnccn1 95905951 PPLGVQFSWLGRIF-QGPMSJSTSA-N 420.491 0.484 0 1 HCAF CC(=O)O[C@H]1C=C[C@H](OC(C)=O)[C@](O)(COC(=O)c2ccccc2)[C@@H]1OC(C)=O 200705369 BJASBPAUIPMSBA-PNYFIKQUSA-N 406.387 0.939 0 1 HCAF CC(=O)CC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@@H](O)[C@@]3(O)OC2 2356613378 JIJFHTDFMJZANE-SPXQHCLJSA-N 422.518 0.805 0 1 HCAF O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 12405584 MAHUQBRDORMHJS-KSVNGYGVSA-N 410.434 0.336 0 1 HCAF O=C(COc1ccccc1)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@H](O)[C@H]1O 2356286820 RFOALSWLIMVMOX-MOXQZVSFSA-N 413.474 0.691 0 1 HCAF CCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2[C@H]1O 2356289221 RPJDGENRBBJAOU-RFXPCRSYSA-N 409.458 0.827 0 1 HCAF CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(N)=O 14824120 XQODYAXPPNYXBO-GBESFXJTSA-N 413.522 0.963 0 1 HCAF biogenic CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H](CNC(=O)CNC(=O)Cc3ccccc3)[C@H]2O1 26284216 LAMOABNOHGKPCC-ORAYPTAESA-N 415.446 0.619 0 1 HCAF CC(=O)N1CCN(C(=O)Cc2ccc([S@@](C)=O)cc2)[C@@H](CN2CC[C@H](O)C2)C1 26375878 ARTQJVJUAAGJGI-RAALOAAWSA-N 407.536 0.092 0 1 HCAF O=C1C2=C(SCCS2)C(=O)N1C[C@H](O)CN1CCN(c2ccccn2)CC1 103276590 QKBBDLVQRTVXBQ-CYBMUJFWSA-N 406.533 0.625 0 1 HCAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)C[C@@H](N)C(=O)O)CC(=O)O1 169371985 GWXPRYCNCLTKGI-WDGSCCFHSA-N 417.524 0.326 0 1 HCAF CNC(=O)c1c(NC(=O)c2nc(N3CCC3)cnc2Nc2cncnc2)cnn1C 169701914 NRGQIVKNQRGXCH-UHFFFAOYSA-N 408.426 0.566 0 1 HCAF O=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 254136500 SJYHJXZPLFBDGQ-JRYRPRBXSA-N 410.251 0.343 0 1 HCAF CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)C1CCCCC1 61947197 ZPAGJJVYOPZTLY-DXEZIKHYSA-N 407.511 0.940 0 3 HCAF CCc1ccc(CCNc2ncc(C)n(CC(=O)NCCONC(=N)N)c2=O)cc1 49112300 KZONBYHVLBPYJT-UHFFFAOYSA-N 415.498 0.300 0 1 HCAF N[C@H](Cc1nc2cncc(Br)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587222107 YEAIGDSBLRNKCC-HTQZYQBOSA-N 414.216 0.024 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@@H](O)[C@H]2O1)N1CCOCC1 2356312159 DOUNJHPSEILQKE-DTJSUFBGSA-N 404.454 0.689 0 1 HCAF Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2)CC1 4909009 DXXSCGYNTIYWTQ-LBPRGKRZSA-N 420.491 0.650 0 3 HCAF NC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)N[C@@H](O)c1cccc(O)c1O 4097130 LZSMHTJEEPNOOD-RBZFPXEDSA-N 419.434 0.544 0 1 HCAF biogenic OC[C@@H]1O[C@H](Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2O)[C@@H](O)[C@@H](O)[C@@H]1O 15112140 OLCVEOSSVCAFGR-IUEBHPHWSA-N 406.387 0.153 0 1 HCAF endogenous,in-man COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)N3CCOCC3)O[C@H]2CO)c1 95905193 NIKOLBQWRIFBQT-KURKYZTESA-N 407.467 0.974 0 1 HCAF CCN1C[C@@H]2CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 95919302 FHJXOGXXDNBSMN-ISLXIILFSA-N 423.550 0.254 0 1 HCAF biogenic,in-vitro NC(=O)c1ncc(N[C@@H]2CS(=O)(=O)CC[C@@H]2N)nc1-c1cc2ccccc2[nH]1 299866065 VDEVHXXEHRYPAG-SMDDNHRTSA-N 400.464 0.650 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(Br)ccnc2[nH]1 587217439 CPAGKBMCYMOXIO-JGVFFNPUSA-N 414.216 0.545 0 1 HCAF OC[C@H]1O[C@H](Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2O)[C@@H](O)[C@@H](O)[C@@H]1O 15112142 OLCVEOSSVCAFGR-OWFAIBTRSA-N 406.387 0.153 0 1 HCAF endogenous,in-man CC(=O)OC[C@H]1O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 15206644 CFAJEDWNNGFOQV-QCODTGAPSA-N 406.409 0.349 0 1 HCAF CN1CC[S@](=O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 40767371 YFHIBEFFNZPZNU-CFJPQMKISA-N 408.455 0.290 0 1 HCAF OC[C@H]1O[C@@H](n2cnc3c(NCCc4cnc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O 49090053 YJWXECNXAUXQKH-QTQZEZTPSA-N 422.445 0.641 0 1 HCAF CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(Cn3ccc(=O)[nH]c3=O)nn2)ON1C 82153876 LHLJBAGZBRDYNH-ZIAGYGMSSA-N 414.359 0.534 0 1 HCAF O=C(/C=C\c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CCCC[C@@H]1O 238787687 ZTMPDTJBTNGZJH-KSNVTTBESA-N 424.446 0.076 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)ncc2[nH]1)C(=O)O 587218848 LRHDBSFJHUYAJL-RQJHMYQMSA-N 414.216 0.024 0 1 HCAF Cc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 1772637557 GPRAPUBBCQSVDE-KOVVAJLHSA-N 415.442 0.127 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@H](O)[C@H]2O1)N1CCOCC1 2356312160 DOUNJHPSEILQKE-HITLURFISA-N 404.454 0.689 0 1 HCAF O=c1cc(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12 2356633358 VNOJYYDZLJTAKW-BTHPGYMESA-N 418.354 0.395 0 1 HCAF COc1ccc(-c2cc(=O)c3c(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc1 2356843123 NCCOYBTYDAMVTO-VJICWTENSA-N 416.382 0.992 0 1 HCAF CN1CCN(CCCNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)CC1 20488565 WKKBZOWTSOGWJH-UHFFFAOYSA-N 417.535 0.742 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O 39815486 WSFXJLFSJSXGMQ-NBMRYCAZSA-N 422.526 0.491 0 1 HCAF biogenic Nc1nc(NCCc2cccc(Cl)c2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49014860 MECVXLDATNICBT-GDLHICMESA-N 420.857 0.328 0 1 HCAF O=C(O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1 95886403 JVBXXOACVQIGOP-DARAHFNDSA-N 403.428 0.598 0 1 HCAF CCOC(=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]1[C@H]1C(=O)N(C(=O)OCC)C(=O)[C@@H]21 169319580 DXURKDKXLWMVOV-VZEXLTRBSA-N 418.402 0.788 0 1 HCAF O=c1c(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2)coc2cc(O)ccc12 232408193 FIENOOOOPYEDMI-GVVDHYSOSA-N 416.382 0.344 0 1 HCAF N[C@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587221015 UHHKJLROOVZSPQ-HTQZYQBOSA-N 403.317 0.281 0 1 HCAF CNc1nc(Cl)nc2c1ncn2C(COP(=O)(O)O)COP(=O)(O)O 13864014 QVRLIRWXYXQYQU-UHFFFAOYSA-N 417.639 0.281 0 1 HCAF in-vitro C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 28760988 CYASVTSOJNSQOI-SILLAVDGSA-N 420.455 0.114 0 1 HCAF C[C@@H]1O[C@H](OCCCCCCn2cnc3c(N(C)C)ncnc32)[C@H](O)[C@H](O)[C@@H]1O 253861500 CCRGCIDFEWLDFM-UWTXTQQISA-N 409.487 0.297 0 1 HCAF CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)c3cccs3)[C@@H](O)[C@H](O)[C@H]2O)cc1 299857850 DDPNMPJRVRCNIX-WIMVFMHDSA-N 408.428 0.994 0 1 HCAF CCCc1ncc(C[C@H](NC(=O)c2cnc(C)cn2)C(=O)N2CCC[C@H]2C(N)=O)[nH]1 473103990 NPLIIIBZQXQGPW-HOCLYGCPSA-N 413.482 0.278 0 1 HCAF CC(C)(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12 1857591927 HTHHZLDWKXPSPU-DJLDLDEBSA-N 418.501 0.168 0 1 HCAF Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857600063 CHYSYMIHLIWSIM-UHFFFAOYSA-N 421.417 0.708 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc3c(c(O)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O3 14807999 DZQBNDGXEFWXEK-ODJUOBDQSA-N 414.366 0.786 0 1 HCAF C[S@@](=O)/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 29346286 ORSSHBGFXJXKLZ-OLRRGGQVSA-N 412.514 0.921 0 1 HCAF CC(C)C[C@@H](C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 95611578 MWXMSVBJVUWPSB-PBHICJAKSA-N 406.527 0.824 0 1 HCAF COc1cccc(CNC(=O)C[C@H]2C=C[C@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1 95904958 QXHKKNWAKGQHAM-HSALFYBXSA-N 418.490 0.929 0 1 HCAF Cn1cnc2cc(-c3cccc(S(=O)(=O)NCCO)c3)nc(NC3CC3)c2c1=O 144797554 NEVACCLXPAJARS-UHFFFAOYSA-N 415.475 0.840 0 1 HCAF O=C(O)COc1ccc(C(=O)CNC(=O)CC2CCNCC2)cc1OCC(=O)O 26578686 WJSBCLOJOAFBJJ-UHFFFAOYSA-N 408.407 0.302 0 1 HCAF CO/C(C)=C1\C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@@H]3C(=O)O[C@@H]([C@H]3C(C)C)[C@@H](OC)[C@@]21C 38498014 XNLVUHNJGQSSNW-MVVDVOPYSA-N 408.447 0.953 0 1 HCAF CCC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC 100901083 GFKGHUGTYLFNCB-AWEZNQCLSA-N 400.449 0.792 0 1 HCAF NS(=O)(=O)c1cccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586941770 NZAOIGACAHGMDU-UHFFFAOYSA-N 424.460 0.460 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cccc12 2356649579 QMDNJBCDIVVUNM-IEGBIBBISA-N 400.383 0.681 0 1 HCAF CS(=O)(=O)NCCN1C[C@@H]2CN(CCCOc3ccc(C#N)cc3)C[C@H](C1)O2 35817330 GPPYBJJOFGJFTI-KDURUIRLSA-N 408.524 0.261 0 1 HCAF CS(=O)(=O)Nn1c(O)nc2cc(C(F)(F)F)c(N3CCOCC3)cc2c1=O 38239272 HGBNBSTUENZDSA-UHFFFAOYSA-N 408.358 0.461 0 1 HCAF O=C(NCC(F)(F)F)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCC1 95879129 KKXIRVUHHJCYLG-DDUYRFODSA-N 413.396 0.817 0 1 HCAF CCCNC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CN1CCOCC1 95894591 BIVWTSHLSFNMQV-NLWGTHIKSA-N 402.495 0.614 0 1 HCAF CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1 95907148 AAWTXHFHTWZHGZ-VNQPRFMTSA-N 424.516 0.342 0 1 HCAF COCc1cn(CC[C@H]2CC[C@H](NC(=O)CCN3CCCCC3)[C@H](CO)O2)nn1 95907186 CYRTZVXHJYKGTM-QYZOEREBSA-N 409.531 0.715 0 1 HCAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)NC2CC2)n1 103181529 UKFKSLHETNIYTE-UHFFFAOYSA-N 422.423 0.291 0 1 HCAF CS(=O)(=O)c1cccc(N=c2[nH]c(N[C@H]3CC[C@H](O)CC3)cnc2C(N)=O)c1 1857611642 KMCDJPGNOHVWLW-AULYBMBSSA-N 405.480 0.860 0 1 HCAF CS(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356304747 DQQSABCVPVZWAZ-UJWQCDCRSA-N 420.579 0.527 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12 14757347 SMAOYVRZZNEFSX-GPZWCRHOSA-N 418.354 0.395 0 1 HCAF endogenous,in-man CCN(CC)CCN1C(=O)/C(=N\NC(=O)CCN2CCN(C)CC2)c2ccccc21 31848165 DVDHQPDFBGBBJM-FLFQWRMESA-N 414.554 0.833 0 1 HCAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1 95886961 AIGOEKQFFFCKHV-TXCZRRACSA-N 417.455 0.687 0 1 HCAF CN(C)Cc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1 95904534 QPXYBLAGGYOKBH-WDSOQIARSA-N 423.539 0.617 0 1 HCAF O=c1c(O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 222005845 RNVUDWOQYYWXBJ-JNEVDQRJSA-N 418.354 0.395 0 1 HCAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2cccnc2)C(=O)[C@H]2C[C@@H](O)CN23)cc1 2356290348 QHYFGUNAADTSNK-UYAOXDASSA-N 422.485 0.649 0 1 HCAF CS(=O)(=O)c1ccc(OC[C@@H]2C[C@H](NC(=O)NC3CCCC3)[C@@H](O)[C@@H]2O)cc1 2356319272 SKSPHNDUSVYORI-DUOKCRBOSA-N 412.508 0.821 0 1 HCAF CN([C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(C)(=O)=O 14979537 BYECWNGAWQVNKK-ZDUSSCGKSA-N 424.454 0.744 0 1 HCAF COC(=O)C[C@H](CN1CCCC1)NC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1 26176214 QGUWDBBQJWKCPA-IAGOWNOFSA-N 415.494 0.997 0 1 HCAF CC(=O)c1ccccc1Sc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 29058454 ZGYBXLOKURCQOH-IWCJZZDYSA-N 417.447 0.374 0 1 HCAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CC1 95676881 UXNIMKIHWHNNEY-PVAVHDDUSA-N 400.472 0.929 0 1 HCAF CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4[C@H](NC(C)=O)[C@H]4C3)c(F)c2)C(=O)O1 101366550 YJYDUOYDIYDGPB-SZOQZIPDSA-N 408.405 0.997 0 1 HCAF COc1nc(NC(=O)NS(=O)(=O)c2ccccc2COCCF)nc(OC)n1 103192932 JXFALJYERXPLDE-UHFFFAOYSA-N 415.403 0.885 0 1 HCAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)nc3)c1=O)COC2 148645349 VQAUCZCKIALZHU-UHFFFAOYSA-N 413.308 0.861 0 1 HCAF CC1=CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 255202405 CKTWBNGZIUMKLP-UWRNWCSGSA-N 412.479 0.116 0 1 HCAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccncc3F)[C@H](O)[C@H]2O1 2356500989 JVCGVBXRKSCDBQ-SENVTWLFSA-N 419.457 0.036 0 1 HCAF O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O 2356830075 JDYAQHJNGHFZGR-GBESFXJTSA-N 423.469 0.805 0 1 HCAF CC(=O)N1CCN(C(=O)CSc2nc3n(-c4ccccc4)[nH]cc-3c(=O)n2)CC1 104345918 IMRCSEPAXXEZKT-UHFFFAOYSA-N 412.475 0.843 0 3 HCAF NC1=N[C@]23N(CCC[C@@]2(O)N1)C(=O)c1cc(Br)c(Br)n13 13309060 LERJEFMIFQBNIN-QWRGUYRKSA-N 405.050 0.480 0 1 HCAF biogenic O=C(O)C=C1C=C(C(=O)O)[C@H](C(=O)O)[C@H](c2ccc(O)c(O)c2)[C@@]1(O)CC(=O)O 13375750 VJOTYOQIXUAZMO-RLFYNMQTSA-N 408.315 0.124 0 1 HCAF biogenic CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C1=O 14721454 YEAGYKIPJBXZBE-CGTJXYLNSA-N 416.522 0.564 0 1 HCAF O=C1NC(Nc2cc(Cl)cc(Cl)c2)=N[C@@H]2[C@H]1N=CN2COC(CO)CO 29484787 QDUOPTMLYIHFJT-OLZOCXBDSA-N 402.238 0.257 0 1 HCAF O=C(CN1CCN(C[C@@H]2NC(=O)[C@H]3CCS[C@@H]3N2)CC1)NCc1ccccc1 618014456 QENSRUSLJUZDFI-HLIPFELVSA-N 403.552 0.045 0 1 HCAF COC(=O)[C@@H]1CC(=O)[C@H](OC(C)=O)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962926202 AJYCXVMUWWWKBH-YRISNDGFSA-N 402.447 0.813 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3Cl)[C@H](O)[C@@H]2O1)N1CCOCC1 2356290636 YHFSYQWSKVTGNF-FVNRHKFKSA-N 411.886 0.359 0 1 HCAF CS(=O)(=O)c1ccc(OCC2(CNC(=O)c3cnccn3)C[C@@H](O)[C@H](O)C2)cc1 2356300889 VAHRDUSGQLAEQD-IAGOWNOFSA-N 421.475 0.191 0 1 HCAF CNc1nc2c(SCc3ccccc3)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13607467 KKNJFNBLFLWUJS-LSCFUAHRSA-N 403.464 0.772 0 1 HCAF O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 13678669 SBQDAHCQAHFDOM-BQVMBELUSA-N 410.887 0.668 0 1 HCAF CN(C)CC[S@](=O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1 26576857 HTSJIVPAZSPUOX-YIIUFRODSA-N 415.540 0.452 0 1 HCAF Nc1ncnc2c1ncn2[C@H]1C[C@H](OC[P@](=O)(O)CP(=O)(O)O)[C@H]2C[C@H]21 26578043 QMISPIFNXUHTHA-KATARQTJSA-N 403.272 0.738 0 1 HCAF CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(cccc4=O)[C@@H]2N3Cc2ccncc2)CC1 95881525 BSTTWZJBQFNDNI-IVOMFYJKSA-N 423.517 0.181 0 1 HCAF N[C@@H](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587218010 DYFGMXMJRBXWMZ-BQBZGAKWSA-N 414.321 0.188 0 1 HCAF CNC(=O)c1cccc(Nc2ncnc(NCc3noc(C(=O)NC4CC4)n3)n2)c1 1772649760 YDKUMORJPFZASY-UHFFFAOYSA-N 409.410 0.862 0 1 HCAF C[C@@H]1CC[C@H]2C(C(=O)O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)=C[C@H]3CC(C)(C)C[C@@]132 2356519432 BFYOGFPGIVIQCC-TXEQMLJISA-N 410.463 0.831 0 1 HCAF CC(C)NC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@@H]1O 2356857893 SNRWQXYYCQNTNH-SJXGUFTOSA-N 406.888 0.022 0 1 HCAF Cc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OC(C)C)cc1 3936048 YQFYTOQBHMPXFY-NUABRCLCSA-N 408.451 0.275 0 1 HCAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15062954 CNNUKFIXGVQJSF-GQFKRECVSA-N 418.398 0.925 0 1 HCAF endogenous,in-man N=C(N)NCCC[C@H](NC(=O)[C@H](N)Cc1ccc(F)cc1)C(=O)N1CCCCC1 29126427 KMLBTGNKLNCZLC-SJORKVTESA-N 406.506 0.456 0 1 HCAF CC(=O)N[C@@H]1Cc2cccc3c2n(c(=O)n3C/C=C/Cn2cc(C)c(=O)[nH]c2=O)C1 66262791 LUHPFFVCCHBAKX-QDLOVBKTSA-N 409.446 0.279 0 1 HCAF CC(C)NC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 95854522 UNRRBHFUILMFRI-BQFCYCMXSA-N 424.546 0.852 0 1 HCAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cnnc(O)c4[nH]3)CC2)CC1 586955448 ITWYFFFBXJUIBI-UHFFFAOYSA-N 423.499 0.372 0 1 HCAF Cc1nc(C(=O)N(C)C)c([C@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)[nH]1 963216525 DHYMMLJRDFZUAL-QAJFTPDKSA-N 411.466 0.164 0 1 HCAF O=C1c2ccccc2N2C(=O)[C@@]3(O)[C@@H](O)[C@@H](CO)O[C@H]3[C@@]12c1c[nH]c2ccccc12 2356473448 GESJIKYYEGPJJU-ZLJPILQHSA-N 406.394 0.458 0 1 HCAF O=C(C[C@H]1CC[C@@H](NC(=O)c2cnccn2)[C@H](CO)O1)NCc1ccccc1F 95675194 MINIXHYBIVPWCS-KYJSFNMBSA-N 402.426 0.961 0 1 HCAF CC(=O)N[C@H]1C[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772657219 HWIITEJGFOLTNR-SHTZXODSSA-N 410.482 0.382 0 1 HCAF COc1cc(C=Cc2ccc(O)cc2)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356379362 QWNSYPOHQWFMNS-TXVWBRJLSA-N 404.415 0.750 0 1 HCAF CC1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)=CC[C@@H]2[C@@H](C1)OC(=O)[C@@H]2C 2356480991 YOWJRBMJNWMWOH-YHHVIKFQSA-N 412.479 0.426 0 1 HCAF O=c1ccn([C@@H]2O[C@H](/C=C/C=C(Br)Br)[C@@H](O)[C@H]2O)c(=O)[nH]1 34073987 IAGTUTZVQCCHLE-LTEIFJFTSA-N 424.045 0.343 0 1 HCAF COC(=O)/C=C1\S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2C(C(=O)O)=C1C 40646214 ZVTQUUOSNOOBJF-MPCRJSCTSA-N 417.443 0.502 0 1 HCAF Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CC3)O2)c1 95884752 GUWKGYLKFCPJGV-YDZRNGNQSA-N 420.510 0.015 0 1 HCAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1 95886332 UTFAIDTVSFBLAI-BORJPKMPSA-N 406.435 0.301 0 1 HCAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1 95905119 ZJCOWQMANCQCMD-QYZOEREBSA-N 405.495 0.582 0 1 HCAF C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H]1CCc2ccccc21 96904230 MIKZAGHFFRORSE-VOBQZIQPSA-N 424.501 0.687 0 1 HCAF CC[C@@H]1O[C@H](Oc2c3c(cc4ccc(=O)oc24)C[C@H](C(C)(C)O)O3)[C@H](O)[C@H](O)[C@@H]1O 2356347979 UGEGARJXBCPKLR-YYJULMJNSA-N 422.430 0.464 0 1 HCAF C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@@H]2CC=C1CC[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356605335 BLRVOJKFYCRLAO-MMOZQREGSA-N 414.495 0.506 0 1 HCAF CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccs3)N2C)CC1 2356811480 BOYGFRAYAJVIDT-POAQFYNOSA-N 419.595 0.675 0 1 HCAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2Cc2ccc(S(C)(=O)=O)cc2)N1C 2356868268 WZXZLFNFEGLALM-HHXXYDBFSA-N 423.535 0.416 0 1 HCAF CCCCC[C@@H](C)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 13587119 GELUFAOMDCVNMM-AGIUHOORSA-N 405.517 0.566 0 1 HCAF N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O 14858807 HVWYYWIRLPBRTO-GXTWGEPZSA-N 421.299 0.719 0 1 HCAF biogenic CC(=O)N1CCN(C)[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 14979279 DYGQWEZNJAWTMH-OAHLLOKOSA-N 417.441 0.390 0 1 HCAF COc1ccccc1CNS(=O)(=O)c1ccc2[nH]/c(=N/C(=O)NCCO)[nH]c2c1 95596422 QMKAYPVODFBCPF-UHFFFAOYSA-N 419.463 0.586 0 1 HCAF Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccccn2)c1=O 1857770409 SLFLSSPFQHXLOV-UHFFFAOYSA-N 400.460 0.974 0 1 HCAF COc1ccc([C@]2(O)C(=O)[C@@]3(OC)O[C@H]2[C@H](O)[C@]3(O)c2ccc(OC)cc2)cc1 2356392627 JXZNGXLFMMDPFT-HSROGRKHSA-N 402.399 0.464 0 1 HCAF CN1[C@H]2CCN(Cc3ccc(F)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCOCC1 2356854478 RPCLKODQLZLGRR-DYXWJJEUSA-N 418.513 0.838 0 1 HCAF CN1[C@H](CCC(=O)N2CC[C@H](O)C2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccccc1 2356864540 VVZWMJAUDBPAAC-RCLSDMTESA-N 400.523 0.433 0 1 HCAF CC1(C)CCc2c(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3ccccc3c2O1 2356867746 WVILKFILAZPSRT-FWBPHNCYSA-N 406.431 0.828 0 1 HCAF CC(=O)OC[C@H]1S[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14766375 RFPPVTQRDZKNPS-OWYFMNJBSA-N 406.409 0.349 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2cc(C[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 40492038 IDGIRSPKNOMELI-RXRQOCSWSA-N 414.410 0.551 0 1 HCAF O=C(O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1 95886404 JVBXXOACVQIGOP-LQKXBSAESA-N 403.428 0.598 0 1 HCAF C[C@@H]1O[C@H](OCCCCCCn2cnc3c(N(C)C)ncnc32)[C@H](O)[C@H](O)[C@H]1O 253861499 CCRGCIDFEWLDFM-KYOQYZHTSA-N 409.487 0.297 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)O 587223955 XMTCEHQZGQSPCW-NKWVEPMBSA-N 414.321 0.188 0 1 HCAF N=c1nc(S)c2nc(SCc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 1857558161 OMMZEDBLCXGYEC-SDBHATRESA-N 421.504 0.431 0 1 HCAF CCCC[C@@H](O[C@H]1O[C@H](CO)[C@H](OC)[C@@H](OC)[C@@H]1O)[C@H]1CC(OC)=CC(=O)O1 2356338154 OLPZITFOWYCLMF-HCWBLQPYSA-N 404.456 0.516 0 1 HCAF C[C@H]1[C@@H]2C[C@@H]3CC[C@]2(C)[C@@](O)(C[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3(C)C 2356654807 KXCSCHVOMFFTAA-VMPJIRGZSA-N 400.512 0.405 0 1 HCAF COC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](OC(=O)C=Cc2ccc(C(C)=O)c(C(C)=O)c2)C1 2356691144 YVEPWSQLAFZXEG-NEOGFGCTSA-N 420.414 0.437 0 1 HCAF O=C1NC(=O)[C@@H](C[C@H]2CNC(=O)c3cc(Br)c(Br)n32)N1 13309133 AQVUROCMBWGIRR-UJURSFKZSA-N 406.034 0.896 0 1 HCAF biogenic Nc1nc2nn(-c3cccc(C(=O)NCc4ccc5c(c4)CCO5)c3)nc2c(=O)[nH]1 13559922 HQMVJHXQWDKMGT-UHFFFAOYSA-N 403.402 0.951 0 1 HCAF CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H]1OC(=O)C[C@@H]1N)[C@@H]1Cc2cccc(O)c2C(=O)O1 14417878 HVZSDRPOEPOHHS-VCMWWZGJSA-N 406.435 0.008 0 1 HCAF CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)[C@H]1O 40423357 WUKVYEJUMZSHDS-AZKPJATDSA-N 410.862 0.590 0 1 HCAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 138413881 ZTMRESZQNUGLTB-SKNMWMDOSA-N 417.443 0.257 0 1 HCAF COC(=O)[C@@H]1CC(=O)[C@@H](OC(C)=O)C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962926187 AJYCXVMUWWWKBH-DJPFJPOOSA-N 402.447 0.813 0 1 HCAF CN1[C@H](CCC(=O)NCc2ccco2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1 2356298238 FLDKRFIBIJQFNI-OGWOLHLISA-N 400.483 0.472 0 1 HCAF COc1ccc(C(=O)NC[C@@H]2O[C@H](CC(=O)N3CCC(C)CC3)[C@H](O)[C@H]2O)cc1 2356818969 DXWXESAHEKVLEM-UMGGQSCQSA-N 406.479 0.563 0 1 HCAF COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)C4CCNCC4)CCN3C2=O)cc1 2356842096 MKSPFIHNTIGAAM-NEWSRXKRSA-N 414.506 0.212 0 1 HCAF COc1ccc(Cn2cc(CN3C[C@@H](N4CCN(C)CC4)CS3(=O)=O)nn2)cc1 96020946 MGWIPLVPXHNPNE-GOSISDBHSA-N 420.539 0.096 0 3 HCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@H]1O 13861527 CPOJGSHCVPOTHR-XAWDNZOJSA-N 414.466 0.113 0 1 HCAF CC1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)CC1 20684256 KQDIWAGHFXOASF-KRWDZBQOSA-N 402.561 0.124 0 1 HCAF Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904595 ULZZZJUUNXPIRT-BZUAXINKSA-N 408.480 0.636 0 1 HCAF Nc1nc(O)c2cc(CC(=O)N3CCC(C(=O)NCc4cccnc4)CC3)[nH]c2n1 299856227 CKDWCEFNOQKYHQ-UHFFFAOYSA-N 409.450 0.738 0 1 HCAF COc1cc(OC)cc(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1 473135353 OJKBPUGOLCRHBV-OUUBHVDSSA-N 408.403 0.255 0 1 HCAF CNS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)CC1 586954843 AFKCHIWOIXKHKY-UHFFFAOYSA-N 401.514 0.457 0 1 HCAF O=C(NCCN1CCC(O)(c2ccc(Cl)cc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c1ccnc2c1ncn2[C@@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 38156774 MQQDCUQFISLLSX-UTLUCORTSA-N 424.243 0.348 0 1 HCAF CC(=O)C[C@]1(C)N=C(C(N)=O)c2[nH]c(=O)n(S(=O)(=O)c3ccc(C)cc3)c2N1 64528408 QMPYPZQCTONKGW-QGZVFWFLSA-N 405.436 0.117 0 1 HCAF O=C(CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2 103261930 FYDNXJYKXYDURX-UHFFFAOYSA-N 405.388 0.445 0 1 HCAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ncc(C(F)(F)F)cn3)c1=O)COC2 1857577486 KFPNYIUHMRAXPA-UHFFFAOYSA-N 414.296 0.256 0 1 HCAF Cc1c(C(=O)N2CCN(CC(F)(F)F)C(=O)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857598384 UVXPPSJZNGZPMC-UHFFFAOYSA-N 423.355 0.363 0 1 HCAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)Nc4nccs4)[C@@H]32)cc1 2356831321 JOELWFNLDIKTSW-NIFZNCRKSA-N 420.516 0.964 0 1 HCAF O=P(O)(O)OC[C@@H]1CC[C@@H](COP(=O)(O)O)[C@H](COP(=O)(O)O)C1 13833367 MERVRBSSRJNNIC-VGMNWLOBSA-N 414.177 0.347 0 1 HCAF O=c1cc(-c2ccccc2)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2o1 15111862 KEEXAAKXZAAECE-DRYZZIBHSA-N 416.382 0.344 0 1 HCAF Nc1nc(SCc2ccccc2Cl)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 17301342 VTBUHHDYVGHOBM-KBNOKHGBSA-N 423.882 0.966 0 1 HCAF COC(=O)/C=C1\S[C@H]2[C@H](NC(=O)[C@@H](O)c3ccccc3)C(=O)N2C(C(=O)O)=C1C 28235156 YYGFFZRVMOFULB-LNZNYBMPSA-N 418.427 0.535 0 1 HCAF CC(=O)NCCCC[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O 64633846 ZQGOSPTVQVGUON-AWEZNQCLSA-N 419.371 0.554 0 1 HCAF in-vitro COC(=O)[C@H](CCCCNC(C)=O)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 71294300 FALGTTOJFQCVLL-INIZCTEOSA-N 402.451 0.820 0 1 HCAF CCc1nc(C(=O)N2CCC[C@H]2C(=O)OCCOCCN2CCNCC2)cs1 82073187 PBIDIDBOJISMMN-INIZCTEOSA-N 410.540 0.775 0 1 HCAF CN(C)S(=O)(=O)CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586931649 HRSHAEGFBVHJLC-UHFFFAOYSA-N 402.498 0.018 0 1 HCAF CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)O)[C@H]1O)[C@@H]32 2356507416 VLNIKBFMRHFVHQ-CNUSESQVSA-N 400.475 0.982 0 1 HCAF OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2CCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 40917956 XVEIZRPEUQSVDV-YMQHIKHWSA-N 422.430 0.157 0 1 HCAF Nc1nc(N)c2ncn(C[C@@H](CO)OC[P@@](=O)(O)OCC(F)(F)F)c2n1 64528156 LULPAXGGDASONW-LURJTMIESA-N 400.254 0.090 0 1 HCAF CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2cc(OC)ccc2OC)[C@H]3C1=O 169687650 HZEZQJYKYFYFTE-OCQZMCQHSA-N 416.430 0.987 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cccc(C(F)(F)F)c2[nH]1)C(=O)O 587218617 KDZAMVWRWKJHRS-WCBMZHEXSA-N 402.329 0.886 0 1 HCAF CN1[C@H]2CCN(Cc3ccccn3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccnc1 2356870114 XNJXQGOBIHWLLL-URVUXULASA-N 422.533 0.946 0 1 HCAF C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 4074059 FMCCZSFBYFYVDN-XSGAPQDKSA-N 420.502 0.869 0 1 HCAF CCN(CC)CCN1C(=O)/C(=N\NC(=O)CCN2CCOCC2)c2ccccc21 31848223 GEGTVMPINPPQRT-ATJXCDBQSA-N 401.511 0.918 0 1 HCAF O=P(O)(O)C(O)(CCCCOc1no[n+]([O-])c1-c1ccccc1)P(=O)(O)O 49087684 IOUTWBBKMSRKHB-UHFFFAOYSA-N 424.239 0.526 0 1 HCAF COc1ccc(/C=C/c2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c2)cc1 253995077 MFMQRDLLSRLUJY-RUZPIAKESA-N 404.415 0.750 0 1 HCAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC[C@H](O)[C@H](O)C2)CC1 261135858 MALGNVZPLRYZHA-NXNVCVFFSA-N 423.539 0.710 0 1 HCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@H]1O)Nc1cccs1 2356369770 ZMQUYAGOUGQXHI-ZWNONLRRSA-N 411.480 0.404 0 1 HCAF NCC(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 13650512 OEEGGRRBKVJEHU-SECBINFHSA-N 406.389 0.966 0 1 HCAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c[n+]([O-])c(CN)cc1c2C 13740832 RZCQWMNDDPDWBQ-NRFANRHFSA-N 408.414 0.480 0 1 HCAF COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(F)c2)c1 84724008 YUMGRMRHIJWDRC-JGLNRKDHSA-N 408.378 0.458 0 1 HCAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CC1 95904029 ZHODMTGUSLEDMC-XIRDDKMYSA-N 400.472 0.929 0 1 HCAF CC(=O)c1c(C)c(Cl)c2cccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O 257433290 HEPVWAFOECZRTB-SMGZUVQUSA-N 412.822 0.889 0 1 HCAF endogenous,in-man C[C@H](O)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](OC(=O)Cc3cccc(O)c3)[C@H]12 2356420731 LNBMZZKLBHDBAH-YGXKTJSJSA-N 407.463 0.616 0 1 HCAF CC(=O)OC[C@H]1O[C@H](Oc2cccc3cc(C)c(C(C)=O)c(O)c23)[C@@H](O)[C@H](O)[C@H]1O 2356468009 NOWNZNLLOPJVFZ-HOUJDRPRSA-N 420.414 0.806 0 1 HCAF CC1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1 2356519779 OWPORVMZZJAHEF-MASJPSMLSA-N 412.479 0.426 0 1 HCAF C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3C(=O)O2)O1 2356717574 UPNGLWVUIIOJCW-LILJCIMOSA-N 424.446 0.639 0 1 HCAF Cc1c(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)occc1=O 14491520 JRUMXTPQUYPUHC-CUOOGOSPSA-N 418.398 0.391 0 1 HCAF endogenous,in-man CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN2CCN(c3ncccn3)CC2)cc1 26970002 ACFLRNBBUOQPOR-INIZCTEOSA-N 407.496 0.410 0 1 HCAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(=O)NNC(=O)[C@@H]12 31905082 AFJWFELZLJUDQA-WXCIUXQQSA-N 423.469 0.303 0 1 HCAF CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 95676316 ISYSKPLJKWXOBQ-RYQLBKOJSA-N 411.524 0.107 0 1 HCAF C/C=C(\C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12 95831477 QHOZSLCIKHUPSU-OFFYMIASSA-N 411.495 0.959 0 1 HCAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NC(=O)c4ccncn4)nc23)N1 205025592 YNCYGFGZHKUZDJ-XGICHPGQSA-N 405.378 0.526 0 1 HCAF COc1c2c(cc3cccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c13)C(=O)O[C@@H]2C 238759347 IOCTZWXQJGMMEX-RUBISPBQSA-N 406.387 0.259 0 1 HCAF O=C(NC1CCOCC1)[C@H]1CC(=O)N(C[C@@H](O)CN2CCc3ccccc3C2)C1 1772615990 KIVYTMOQHAHNJQ-ICSRJNTNSA-N 401.507 0.549 0 1 HCAF OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccccc2)CC3)[C@@H](O)[C@H](O)[C@H]1O 2356752055 AAHNTCWRJBNODQ-MMIASXOFSA-N 404.415 0.637 0 1 HCAF COc1ccc(/C=C\c2cc(O)cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2)cc1 13341014 MFMQRDLLSRLUJY-RAXKCKSYSA-N 404.415 0.750 0 1 HCAF in-man O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Cl)nc1 64715092 QMSDJGQAWVJZGB-UHFFFAOYSA-N 415.277 0.685 0 1 HCAF Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c3c(cc2c1)[C@@H](O)CCC3=O 2356517884 XFUMYDOALKXGJI-ZJLHBQFRSA-N 420.414 0.042 0 1 HCAF COc1cccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@H](O)[C@H]2O)c1 2356735323 OETLXYRRJWWVFD-FMWKFLBASA-N 413.474 0.935 0 1 HCAF COc1ccc([C@@H]2O[C@H]3[C@@H](CO)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H]3O2)cc1 13783887 IPNIAJRSLVXLTJ-XXUZUBRBSA-N 401.379 0.083 0 1 HCAF CSc1ncnc2c1cnn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 32138109 DVJOJOOPGQSVDP-VMUDFCTBSA-N 424.435 0.872 0 1 HCAF CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)O)[C@H](c3ccc(O)cc3)N2C1=O 36376793 GRJFBYPTXGMIGM-QAETUUGQSA-N 403.435 0.540 0 1 HCAF CCOC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1cn(C[C@@H](O)CO)nn1 84741177 ZZLAYRZVKHFEFY-KMFMINBZSA-N 406.464 0.451 0 1 HCAF C[S@@](=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@@]3(C)CCC[C@]4(C)C(=O)O[C@@H]([C@@H]43)[C@H]3O[C@@]231 138309823 TWXBQVFNQZTTKH-QLNKURTRSA-N 410.488 0.857 0 1 HCAF CN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 253637440 IUVJRJZBHWZHOY-SSTWWWIQSA-N 420.462 0.269 0 1 HCAF CC1(C)[C@H]2CC[C@@H](CNc3ncnc4c3ncn4[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]1C2 254134079 SGYZFLIRXVUROQ-YZWMTWPISA-N 403.483 0.922 0 1 HCAF N[C@H](Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221071 PLXAQIOERPSDGJ-UHNVWZDZSA-N 406.292 0.423 0 1 HCAF N[C@H](Cc1nc2cccc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587222625 ZKUQAIWLKFRJMY-SCZZXKLOSA-N 413.228 0.629 0 1 HCAF O=C(CN1CCN(C[C@@H]2NC(=O)[C@@H]3CCS[C@@H]3N2)CC1)NCc1ccccc1 618014458 QENSRUSLJUZDFI-QKLQHJQFSA-N 403.552 0.045 0 1 HCAF O=C1[C@H]2C[C@@H](O)CN2C2(CN(C3CCOCC3)C2)C(=O)N1Cc1cccc(Cl)c1 2356297967 HHTINMWSMGKDPH-QZTJIDSGSA-N 419.909 0.877 0 1 HCAF O=C1[C@@H]2C[C@H](O)CN2C2(CN(C3Cc4ccccc4C3)C2)C(=O)N1Cc1cccnc1 2356611419 WDCFCIYXXGAOQY-SFTDATJTSA-N 418.497 0.607 0 1 HCAF COC(=O)[C@]1(O)[C@H](O)[C@@]23C=CCN4CC[C@]5(c6ccc7c(c6N[C@]51CC2)OCO7)[C@@H]43 2356779369 ADLOIJBRZNBATQ-PTSWQDPMSA-N 412.442 0.520 0 1 HCAF CC(C)NC(=O)N1CCN(C(=O)c2cccs2)C[C@H]1C(=O)N[C@@H]1CCCNC1=O 25429566 ZDFRFXMYNDXJND-KGLIPLIRSA-N 421.523 0.387 0 1 HCAF biogenic Nc1nc(NCc2cccc(Cl)c2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49014601 XFDIFNDJBUSXIZ-VSBTWAGUSA-N 406.830 0.286 0 1 HCAF COc1cc2nc(NCCCCNC(=O)C(N)=O)nc(NC[C@H](C)O)c2cc1OC 82118621 FEXOLBIKYZUHDS-NSHDSACASA-N 420.470 0.233 0 1 HCAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3CC3CCCC3)O2)CC1 95794137 PCHCHSVECZAROD-IVAOSVALSA-N 409.571 0.950 0 1 HCAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@H](O[C@H]2CCCC[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356735776 QQKOAMNTTDEEBB-GVTHINQKSA-N 424.446 0.076 0 1 HCAF CC(=O)[C@H](O)C(=O)N1c2ccccc2[C@]23CCN4C[C@@H]5[C@H](C)OC[C@@H]([C@H]5C[C@]42O)[C@@H]13 2356836040 KWKIZOMEDRRFKB-OZIMXTPZSA-N 412.486 0.668 0 1 HCAF COc1cccc(N2C(=O)C(Cl)=C(N3CCN(CCOCCO)CC3)C2=O)c1 64576345 JXZWAURCOUUCPP-UHFFFAOYSA-N 409.870 0.645 0 1 HCAF OCc1cc([C@@H](O)CNCCCCNC[C@H](O)c2ccc(O)c(CO)c2)ccc1O 73240699 FNAGHHYOUJKYTB-VXKWHMMOSA-N 420.506 0.809 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)O 587220722 SPVDAAIUSRKPAE-APPZFPTMSA-N 418.328 0.766 0 1 HCAF COc1ccc2[nH]nc(C(=O)NCC3CCN(CCNS(C)(=O)=O)CC3)c2c1 653758760 YTCRLBWNALTVAV-UHFFFAOYSA-N 409.512 0.563 0 1 HCAF CC(C)C1=C[C@@H]2[C@@](C)(O)CC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@]2(C)CC1 2356597505 JZFDSQNXEBILJB-PFGMPMPSSA-N 400.512 0.715 0 1 HCAF NC(=O)CO[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5434197 OCGWPZVTURDIFS-HZZDSMARSA-N 400.391 0.321 0 1 HCAF biogenic CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCc1ccccc1)CC(C)C 13778771 NETGNERKSZIJFZ-QXAKKESOSA-N 403.479 0.913 0 1 HCAF NC(=O)CO[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@@H]12 25434286 OCGWPZVTURDIFS-XFHKCVFHSA-N 400.391 0.321 0 1 HCAF biogenic O=C(C[C@@H]1CC[C@@H](NC(=O)c2cnccn2)[C@@H](CO)O1)NCc1ccccc1F 95675199 MINIXHYBIVPWCS-YXJHDRRASA-N 402.426 0.961 0 1 HCAF CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccncn3)CC[C@H]21 95886551 NMBKWUQOWCQAFA-XDNAFOTISA-N 421.498 0.212 0 1 HCAF NS(=O)(=O)NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Cl)c1 113209366 GEEKZOQCGSPGBL-UHFFFAOYSA-N 407.815 0.705 0 1 HCAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4ccncc4F)[C@H](O)[C@@H]3O2)cn1 2356290376 RASOYEYAJNCQCD-LFWUDYNKSA-N 419.457 0.036 0 1 HCAF Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](C2)[C@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@@]2(O)[C@H]1O 2356387788 HPOOTMLUWHHBQS-ZPGQPPBLSA-N 420.458 0.607 0 1 HCAF CO[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12 3951339 HPXWKMYRUONXLH-DOTOQJQBSA-N 409.416 0.159 0 1 HCAF Nc1nc(NCc2ccccc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13834751 VVHKRWLSMYJBBS-XNIJJKJLSA-N 406.830 0.286 0 1 HCAF CCC(=O)OC[C@H](CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)[C@H](C)CC 29489944 IRJIWBAVRFMPCZ-DYEKYZERSA-N 422.486 0.990 0 1 HCAF CCC(=O)OC[C@@H](CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)[C@@H](C)CC 29489952 IRJIWBAVRFMPCZ-SCRDCRAPSA-N 422.486 0.990 0 1 HCAF CC(C)C[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O 31167604 JRBBQBFONOJJCG-KKUMJFAQSA-N 401.504 0.410 0 1 HCAF biogenic CC(C)(NC(=O)c1nc(-c2cccc(S(N)(=O)=O)c2)cnc1N)C1CCNCC1 84596625 HRIKWLPGTROFDJ-UHFFFAOYSA-N 418.523 0.881 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12 85957971 SMAOYVRZZNEFSX-ODTDCLSCSA-N 418.354 0.395 0 1 HCAF in-man Nc1nc2c(ncn2COCCOP(=O)(N2CCCC2)N2CCCC2)c(=O)[nH]1 95559294 DXFPCZFZIHJYJU-UHFFFAOYSA-N 411.403 0.992 0 1 HCAF CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O 101072260 ZXPDGTGMZKIESV-LUZJUFSVSA-N 406.874 0.863 0 1 HCAF CCO[P@@](=O)(N[C@@H](C)C(=O)OC)OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1 169310386 HYTJYHVLZKVORZ-CHIIXOKASA-N 417.355 0.611 0 1 HCAF NS(=O)(=O)c1cccc(Nc2nc(N[C@H]3CCNC3)nc3ccnc(O)c23)c1 299851221 BRRQKPCFBZEBFS-NSHDSACASA-N 401.452 0.895 0 1 HCAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4ncnc(N)c4[nH]3)cc2)CC1 586957193 QZKGECOYQQJULR-UHFFFAOYSA-N 401.452 0.455 0 1 HCAF C[C@@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@H](O)[C@H](O)[C@@H]1O 2356478126 UFCDKWJUYQQRAA-ONVCLNFVSA-N 402.399 0.136 0 1 HCAF CC1(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(ccc3ccc(=O)oc23)O1 2356553878 NIGLONYWICKNRC-UTVAMULHSA-N 408.403 0.212 0 1 HCAF CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)O 36176334 WKNFSADCOXFTRX-MEYUZBJRSA-N 407.471 0.063 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 59729653 IAEWGSIPWPKEFT-GSFBZFRISA-N 416.382 0.386 0 1 HCAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cnccn2)[C@@H](CO)O1)NCc1ccccc1F 95676197 BFDDYBZFCVNWOI-YXJHDRRASA-N 400.410 0.737 0 1 HCAF O=C(NCc1cccs1)[C@@H]1[C@@H]2C=C[C@]3(CN(CCCN4CCOCC4)C(=O)[C@H]13)O2 101422160 UNIRJNXYSDPFQW-TWFHAPMSSA-N 417.531 0.869 0 1 HCAF COc1ccc(NC(=O)Nc2nc(=N)n(-c3ccc(S(N)(=O)=O)cc3)[nH]2)cc1 1857585646 LSVDQIASEPSKLW-UHFFFAOYSA-N 403.424 0.980 0 1 HCAF CN1[C@H]2CCN(Cc3ccc(O)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCOCC1 2356838111 LQHRKTQZSPRDDB-LMNJBCLMSA-N 416.522 0.404 0 1 HCAF COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@H]12 2356846108 OKEUKELKUFFIJZ-QTUASDBPSA-N 415.515 0.776 0 1 HCAF CN1[C@H](CCC(=O)N2CCOCC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(F)cc1 2356854479 RPCLKODQLZLGRR-SBHAEUEKSA-N 418.513 0.838 0 1 HCAF Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1F 20154255 JYNCILDAPRQTPF-UHFFFAOYSA-N 424.454 0.859 0 1 HCAF CC(C)(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1cc2c(ccc3ccc(=O)oc32)o1 86033620 RGKKEFIQHJTNIY-LOWFOZAKSA-N 406.387 0.591 0 1 HCAF in-man CCN(CC)c1nc(C)c2[nH]c(SCC(=O)NCCN)[n+](CCCN(C)C)c2n1 101081724 KAONJZYCGGTWFJ-UHFFFAOYSA-O 423.611 0.519 0 1 HCAF O=C(CCc1ccc(O)cc1)c1ccc(O)cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257619170 XDMZEVSBCIGCMT-JRSUCEMESA-N 420.414 0.092 0 1 HCAF Nc1nc(SCc2ccccc2Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 17301340 VTBUHHDYVGHOBM-YGSHXTJESA-N 423.882 0.966 0 3 HCAF CCOC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 95818555 OBJUKURLMFMQOH-INMHGKMJSA-N 411.503 0.891 0 3 HCAF CC1=C[C@]2(C[N+](Cc3ccccc3)=C(N)N2)n2c(=O)n(-c3ccccc3)c(=O)n2C1 203471612 XMGVPFGWKDWCCK-JOCHJYFZSA-O 403.466 0.544 0 3 HCAF C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@H]1CCCC[C@H]1C 6371104 YWWWBXXLMVMZFP-UPJWGTAASA-N 405.455 0.060 0 1 HCAF CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H](C)O)cc3)nc2n(CC)c1=O 26016074 VTURWZHAFVCUAT-LLVKDONJSA-N 421.479 0.252 0 1 HCAF CO[C@@H]1O[C@H](Cn2c(C)nc(Br)c2Br)[C@@H](O)[C@@H](O)[C@@H]1O 31899460 UYDAUFQWXCMYGP-NUOMMBHWSA-N 416.066 0.171 0 1 HCAF CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3c4ccoc4C[C@@H]([C@H]32)[C@@]2(C)[C@@H](O)[C@@H](O)CC(C)(C)[C@]12O 32296453 PNGGBDIIVKKALA-ZLDHLQCDSA-N 420.458 0.912 0 1 HCAF Cc1cnc(NCCc2ccc(F)cc2F)c(=O)n1CC(=O)NCCONC(=N)N 49037659 RTFHPZIOEZHLGC-UHFFFAOYSA-N 423.424 0.015 0 1 HCAF CCc1nc(C(=O)N[C@H](C(=O)OCCOCCN2CCNCC2)C(C)C)cs1 82070192 QAWUFIKHRLSFLZ-KRWDZBQOSA-N 412.556 0.925 0 1 HCAF O=C(CCc1ccccc1)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1O 85773124 PDEJQNUGODFPTR-YNWKUBOOSA-N 420.414 0.092 0 1 HCAF in-man C[C@H](O)[C@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@H](OC(=O)Cc3cccc(O)c3)[C@@H]12 2356420729 LNBMZZKLBHDBAH-PPMULLMPSA-N 407.463 0.616 0 1 HCAF CC1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12 2356423528 CKTWBNGZIUMKLP-XQQLCGLWSA-N 412.479 0.116 0 1 HCAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)CC2CC2)c(N)c1=O 13489223 DFVYWLUYNUVCNI-UHFFFAOYSA-N 419.507 0.525 0 1 HCAF CN1CCN(C(=O)[C@H]2[C@H]3c4cccc(=O)n4C[C@@H]([C@@H]2CO)N3Cc2ccncc2)CC1 95881526 BSTTWZJBQFNDNI-HVJHZFLKSA-N 423.517 0.181 0 1 HCAF N[C@H](Cc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587217064 ANFRETBZPWKPEC-SCZZXKLOSA-N 402.329 0.886 0 1 HCAF N[C@@H](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587218487 JQNUWWXAVIPTLV-NKWVEPMBSA-N 404.210 0.569 0 1 HCAF Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2cccnc2)c1=O 1857764592 RJBHJBSWWRAPMT-UHFFFAOYSA-N 400.460 0.974 0 1 HCAF Cc1cc(O)cc(O)c1C(=O)OC[C@@H](O)[C@@H](CO)OC(=O)c1c(C)cc(O)cc1O 2356323169 JBPYESXXRDZADY-HZPDHXFCSA-N 422.386 0.861 0 1 HCAF O=C(OC[C@H]1O[C@@H](O[C@@H](C(=O)O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 2356393898 WYYUKFFHGFCNBT-MXLGENQISA-N 418.398 0.494 0 1 HCAF CC1=CC[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12 2356462583 XVRMQCBYHLAHLK-JIIIARJNSA-N 400.512 0.571 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c12 13322271 IRHAYEHCEVRWSB-MYGYKHERSA-N 416.382 0.344 0 1 HCAF in-man CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@@H]12 17354667 ZZWMNHFULAIJHB-LMPSFSECSA-N 412.398 0.147 0 1 HCAF biogenic CN(C(=O)C[C@@H](N)CCCCN)[C@@H]1CNC(Nc2ccc3ccccc3n2)=NC1=O 26640737 WHUBRSDWASFDNW-DOTOQJQBSA-N 411.510 0.806 0 1 HCAF CCCc1c(O)n(CCc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O 40465173 SBDUFQPGYGCRJJ-UHFFFAOYSA-N 409.446 0.947 0 1 HCAF Nc1nc2nc(C(=O)NCc3cn(Cc4ccc(Cl)cc4)nn3)cnc2c(=O)[nH]1 84741857 XXPFZDKPLDRESL-UHFFFAOYSA-N 411.813 0.519 0 1 HCAF NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(Oc3ccccc3)cc2c1=O 205680877 BNANLMVNZFMMSN-XLBJILASSA-N 412.398 0.504 0 1 HCAF CC(=O)OCC1=C2[C@@H](OC(=O)[C@]3(C)CO3)C[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O 238752488 CBPADFAPQXKXCG-IYMPUYMRSA-N 422.430 0.971 0 1 HCAF COc1ccc(COc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1 1857616103 WEZDBUCJWTWDFK-NVQRDWNXSA-N 402.407 0.213 0 1 HCAF Cc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@@H]1O 2356292887 ATKFCRJTWGFGSM-XZAAFUHCSA-N 414.506 0.810 0 1 HCAF C[C@@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@H](O)[C@@H](O)[C@H]1O 2356478127 UFCDKWJUYQQRAA-UWKFCQHASA-N 402.399 0.136 0 1 HCAF COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(CC4CC4)C3)C2=O)cc1 2356495124 GIXXYTZRYWRRGV-ROUUACIJSA-N 413.474 0.242 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H]1O 2356665406 GAYLNYRXMWQPSX-DTTOXWODSA-N 413.438 0.877 0 1 HCAF COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C=O)CC3)c(F)c2)C(=O)O1 59223988 KYNNBBVFSPHQBI-ZDUSSCGKSA-N 411.459 0.455 0 1 HCAF COC(=O)[C@](O)(C[C@@H](O)C(=O)O)[C@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1 2356419416 ROHDJYQMXQAIJT-QAMHXRKUSA-N 410.400 0.564 0 1 HCAF COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(C)c(Cl)c3)[C@@H]21 2356820040 FHOFGSWUJUBHSE-CHUNWDLHSA-N 413.927 0.584 0 1 HCAF O=C(NCCCN1CCOCC1)[C@@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@]23C=C[C@H]1O3 20113458 JNSLCAFKRVTPDV-BMQTXXJKSA-N 417.531 0.869 0 1 HCAF S=C(NCCN1CCOCC1)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCCCC1 43527077 MFVAYPPMSFIFPE-HSALFYBXSA-N 409.644 0.979 0 1 HCAF biogenic CCCCOC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 59585794 XTIIKSGREOOAOR-XIKSMUEASA-N 414.451 0.150 0 1 HCAF biogenic,in-vitro Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 64490880 NAHSCHKAPXMNFP-NVQRDWNXSA-N 423.433 0.180 0 1 HCAF in-vitro CN(CCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O)S(C)(=O)=O 72170787 KNULIIVLOBWYAU-INIZCTEOSA-N 409.464 0.715 0 1 HCAF CCOC[C@H](COc1ccc2ccccc2c1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 103269551 LOUDYTLQJMGOSY-SQDPYLFBSA-N 408.447 0.440 0 1 HCAF CCCCOC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(OC)c2)C1 2356552568 VMOJOFCRHPIIGU-MRCYXTNMSA-N 424.446 0.916 0 1 HCAF O=C1NC[C@H](CCC(=O)N2CCCCC2)N2C[C@@H](NCc3ccc(CO)o3)C[C@@H]12 2356837264 LIPPEIRZZZROOH-BXWFABGCSA-N 404.511 0.596 0 1 HCAF C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c2c(N)nc(N)nc21 73389770 UVNGAVSUZWSWHE-GSWPYSDESA-N 423.186 0.179 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cncc(Br)c2[nH]1)C(=O)O 587221551 WBUHWSAMBQSSSM-JGVFFNPUSA-N 414.216 0.024 0 1 HCAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(C4CCN(CC4)C3(CO)CO)N12 962658945 DYUMHNHSLUMJIB-XZOQPEGZSA-N 411.502 0.978 0 1 HCAF CC1=CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(C)=CC[C@@H]2[C@H](C1)OC(=O)[C@@H]2C 2356480988 YOWJRBMJNWMWOH-MASJPSMLSA-N 412.479 0.426 0 1 HCAF COc1ccc(CNC(=O)CC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1 199374672 OQAXJVIKTNSAAZ-LZLYRXPVSA-N 403.435 0.599 0 3 HCAF C[C@@H](O)[C@H](N)C(=O)N(C)S(=O)(=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1 95597208 YRJXJNIQTBBLIO-DIFFPNOSSA-N 403.460 0.452 0 1 HCAF CC(C)(C)OC(=O)N[C@H]1CCCN(CC(=O)N[C@H]2CCC[C@H](C(=N)N)[C@H]2O)C1=O 140484075 JQIGGADUNOGQQW-PWNZVWSESA-N 411.503 0.084 0 1 HCAF N[C@@H](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587220198 QKRAXHUUXVQLKW-BQBZGAKWSA-N 404.210 0.569 0 1 HCAF O=c1cc(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12 2356633359 VNOJYYDZLJTAKW-RSPOEFSDSA-N 418.354 0.395 0 1 HCAF CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc2c(ccc3ccc(=O)oc32)o1 14618592 RGKKEFIQHJTNIY-FZWVUDROSA-N 406.387 0.591 0 1 HCAF endogenous,in-man COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@H]1O5 169358977 VYGVQURMYFVOPO-BQPBGXFASA-N 414.458 0.390 0 1 HCAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(O)nc(N)nc2[nH]1 587181508 SRVQNDSSYZJQEJ-UHFFFAOYSA-N 401.124 0.344 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)O 2356390048 PBLYJNWLOXWSSP-IASZTOCISA-N 407.511 0.674 0 1 HCAF CC(=O)N1CCC(N[C@@H]2C[C@H](Cn3cc(-c4cccnc4)nn3)[C@@H](O)[C@@H]2O)CC1 2356656887 NJEHPINCZCKPOF-RARDXLECSA-N 400.483 0.051 0 1 HCAF COc1ccc(NC(=O)NC[C@@H]2O[C@@H]3C[C@H](CC(=O)NC4CC4)O[C@H]3[C@H]2O)cc1 2356703239 SSIORZFQRQAHTI-RFXPCRSYSA-N 405.451 0.771 0 1 HCAF Nc1nc(SCc2ccccc2Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 29059497 VTBUHHDYVGHOBM-XNIJJKJLSA-N 423.882 0.966 0 3 HCAF CNCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1 71318785 BXTXTPNJWMQMEG-OALUTQOASA-N 400.527 0.513 0 1 HCAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CCOCC2)O1)N1CCOCC1 95885621 KEQRKTROCGMOEQ-YSTOQKLRSA-N 412.527 0.271 0 1 HCAF NC(=O)c1cc(C(=O)Cn2c[n+](Cc3ccccc3)c3c(O)nc(N)nc32)ccc1O 103289999 RYWIEUAIDQPYKD-UHFFFAOYSA-O 419.421 0.742 0 1 HCAF Nc1ncnc2c1nc(NCc1ccc3ccccc3c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 144519602 JNTFHPWPBKZFDG-WVSUBDOOSA-N 422.445 0.785 0 1 HCAF CCOC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)[C@H](O)[C@@H]2[S@@]1=O 299812003 KDBBEZMVTNNNFG-VFBXAQMWSA-N 412.460 0.592 0 1 HCAF C[C@H](Cc1ccccc1)Nc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36272667 AFGIPPYXJOHAOE-OJLVENBBSA-N 400.439 0.063 0 1 HCAF CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C 82235229 RHLUDOLTTDBKOR-CRAIPNDOSA-N 402.495 0.942 0 1 HCAF O=C(Nc1nccs1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CC1 95881200 RVVAXAQECNUIGV-AVRGHOLYSA-N 400.460 0.844 0 1 HCAF COc1ccc(/C=C\c2cc(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2)cc1O 238754701 GKAJCVFOJGXVIA-GZQLXSTLSA-N 420.414 0.456 0 1 HCAF COc1cc(N2C(=O)[C@@H]3C/C(=C\N(C)C)C(=O)N3[C@H]2N(C)C)cc(OC)c1OC 1911578354 SEQPJIYOAOEASP-KOAHPJHOSA-N 404.467 0.951 0 1 HCAF COc1ccc(C(=O)NC[C@@H]2O[C@H](CC(=O)NCc3ccccn3)[C@@H](O)[C@@H]2O)cc1 2356318673 LTBYCYPOTXWCQB-PIKOESSRSA-N 415.446 0.016 0 1 HCAF CC(=CCO)CCC=C(C)CC[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O 2356700282 GPZSEPAISCHICX-JIFZMYKYSA-N 418.527 0.388 0 1 HCAF COc1ccc(C(=O)N2CCN3C(=O)[C@@H]4C[C@H](OCC5CC5)CN4C(=O)[C@H]3C2)cc1 2356842821 MYRCVIIWRTYXLU-GBESFXJTSA-N 413.474 0.758 0 1 HCAF Cc1cn([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)c(=O)[nH]c1=O 6521159 WTZFKHNHHRPQOU-VMUDFCTBSA-N 410.319 0.536 0 1 HCAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95902176 YLZXNIXKCHRFQK-OQBJRAFVSA-N 420.462 0.515 0 1 HCAF O=C(NCc1ccccc1)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@@H]1O 2356449049 YXQFYALKDNMCJW-HPUSYDDDSA-N 419.478 0.021 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c3c(cc(O)c12)O[C@@H]1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]1O 2356662993 PCWAOEHIAAYHJX-BUQAOYBGSA-N 414.366 0.786 0 1 HCAF CC(=O)[C@H](O)C(=O)N1c2ccccc2[C@@]23CCN4C[C@@H]5[C@H](C)OC[C@@H]([C@H]12)[C@H]5C[C@]43O 2356836039 KWKIZOMEDRRFKB-DQQLEPEHSA-N 412.486 0.668 0 1 HCAF CC(C)NC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C 61946276 NAXYJFNCLMAYPS-RYRKJORJSA-N 424.546 0.852 0 3 HCAF CO[C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]21 26158475 QDWPCBQFTXMMFC-YPMHNXCESA-N 404.857 0.177 0 1 HCAF CC(=O)N(Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1CCCCC1 29056945 HYQZDAYLPLGIOD-KLICCBINSA-N 405.455 0.119 0 1 HCAF CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O 33857475 SBZUDTXGODOKBD-CYBMUJFWSA-N 410.438 0.814 0 1 HCAF NC1=NN=C(N)C1[C@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 53122834 FVIGCAHLQFLQSS-AWEZNQCLSA-N 406.489 0.562 0 1 HCAF CC(=O)NCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccco1 82142945 OAZINDHJDDXXJN-UHFFFAOYSA-N 400.439 0.271 0 1 HCAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(C)(=O)=O)ccc2O[C@@H]1CN(C)C 95837458 GOOMNHHEMWTQAL-HBUWYVDXSA-N 413.540 0.769 0 1 HCAF O=C(c1ccncc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1 95893627 YJPVNEFIBSGRTK-URVUXULASA-N 422.485 0.730 0 1 HCAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 95906340 LTEMDBJMCLHMAZ-RCCFBDPRSA-N 400.410 0.737 0 1 HCAF CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2cc(OC)ccc2OC)[C@@H]3C1=O 101411680 HZEZQJYKYFYFTE-FLTJSSMESA-N 416.430 0.987 0 1 HCAF CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc1 238745054 HCJAUKQCYUHSKC-GQUPQBGVSA-N 418.398 0.638 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)cnc2[nH]1 587218329 IDHADXDXOHXTNX-HTQZYQBOSA-N 414.216 0.545 0 1 HCAF COc1ccc(-c2cc(=O)c3c(O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)cc(O)cc3o2)cc1 2356843121 NCCOYBTYDAMVTO-DJJZHVJBSA-N 416.382 0.992 0 1 HCAF CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819176 UIBVGCZFIFUINI-QYWGDWMGSA-N 415.446 0.895 0 1 HCAF CCCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@H](O[P@](C)(=O)O)[C@@H]2OC)c1=O 29555398 SAOJGNFIJDGXSC-QOFRNUMZSA-N 416.371 0.762 0 1 HCAF COC(=O)c1ccccc1OC[C@H](O)CNC(C)(C)CNC(=O)N1CCOCC1 34139515 VOPWUVOOVFTINT-OAHLLOKOSA-N 409.483 0.623 0 1 HCAF O=c1c2ccoc2ccn1Cc1cc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl 96175396 XHQVCUKBFHSDGW-UJWQCDCRSA-N 421.833 0.811 0 1 HCAF CO[C@H](C(=O)[C@@H](O)[C@H](C)O)[C@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O 253681999 AOCJXLJIUYHXRS-ZVIKWUDXSA-N 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CCN1[C@H]2[C@@]34[C@@H]5CC[C@](C)([C@H]3[C@H](OC)[C@]2(O)[C@@]2(O)C[C@H](OC)[C@H]3C[C@@H]4[C@@H]2[C@H]3O)[C@H]1O5 95911553 AWWAQKSURZEXBW-WMHUXUJPSA-N 421.534 0.354 0 1 HCAF biogenic,in-vitro O=C(c1ccc2ccccc2c1)c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1 96908985 DGCWVEOHKMAFTM-UVMNYOIOSA-N 416.455 0.739 0 1 HCAF Cc1cc(O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc1O 206052321 JRIQDSLHTQQWAQ-GQUPQBGVSA-N 420.414 0.758 0 1 HCAF COC(=O)[C@@H](N)Cc1nc(I)[nH]c1I 299827619 GSCQMNIIJUMLOJ-VKHMYHEASA-N 420.976 0.662 0 1 HCAF O=C(c1cn(-c2nc(=O)c3cccn3[nH]2)nn1)N1CCN([C@@H]2CCC2(F)F)CC1 1857615394 BCRXPDWDUISGGL-CYBMUJFWSA-N 404.381 0.159 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c3c(cc(O)c12)OC[C@@]31O[C@H](CO)[C@H](O)[C@@H]1O 2356780617 FOVMHAAPEQFGFL-WUHBCXKYSA-N 414.366 0.572 0 1 HCAF COCCCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N(C)C)=C1C 199355570 QZBJCOSMWGPUJA-QGZVFWFLSA-N 424.542 0.072 0 3 HCAF CCC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1 85595859 WRYXHINLWZFYBS-RMPFNZLWSA-N 406.438 0.452 0 1 HCAF O=C(O)c1c(O)cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1CCc1ccc(O)cc1 95910011 ORXNXXPOXDISDY-QEEHTWDDSA-N 406.387 0.399 0 1 HCAF biogenic,in-vitro C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CC[C@@H](C)O[C@@H]1[C@H](CO)O[C@H](O)[C@H](O)[C@@H]1O 523042090 MPLHCMVYUWQYNN-USOODYPISA-N 414.495 0.506 0 1 HCAF biogenic Cc1c(C(=O)N2CC3(CN(CC(F)F)C3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857616494 MQVHEMXMIVVNPX-UHFFFAOYSA-N 403.393 0.540 0 1 HCAF O=C(O)CSCC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccccc1 2356837263 LIOAGMHEOQEXSB-MPTQWLOMSA-N 421.435 0.107 0 1 HCAF O=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NCc1cccc2ccccc12 199374234 IWMILOPWNYWJSF-QJJNTPLASA-N 423.425 0.182 0 3 HCAF CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(N)=O 14824123 XQODYAXPPNYXBO-FHWLQOOXSA-N 413.522 0.963 0 1 HCAF biogenic CC[C@H](C)[C@H](N)C(=O)OC[C@@H](CCn1cnc2c(O)nc(N)nc21)COC(C)=O 29550898 SGOATZJWLUOJRW-DRZSPHRISA-N 408.459 0.600 0 1 HCAF O=C(CCc1cnc2c(N3CCN(c4ncccn4)CC3)nccn12)N1CCOCC1 40565710 CMFGSXTWOQIABL-UHFFFAOYSA-N 422.493 0.637 0 1 HCAF COc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 45338030 AOYNLAYZVSZWGA-LFHLZQBKSA-N 402.856 0.306 0 1 HCAF COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CNCCN1C(=O)NC(C)C 67902354 GTVJKYUIMZMWGQ-IRXDYDNUSA-N 406.483 0.287 0 1 HCAF biogenic C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@@H]1CCCCNC1=O 82082878 MTESCRPZWZKXBX-DGCLKSJQSA-N 414.418 0.974 0 1 HCAF COc1cccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)CN(C)C)[C@H](CO)O3)nn2)c1 95675592 KWVYROQUXUCXNL-HQRMLTQVSA-N 417.510 0.930 0 1 HCAF NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3[nH]c(-c4ccccc4)nc23)C[C@@H]1O 114584183 WKOLOFZQDVCYHM-XQQFMLRXSA-N 404.452 0.791 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(=O)O 587217310 AYDYAJHTQCWCMZ-NKWVEPMBSA-N 404.757 0.799 0 1 HCAF COC(=O)[C@](O)(C[C@H](O)C(=O)O)[C@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1 2356419415 ROHDJYQMXQAIJT-NMOXLHADSA-N 410.400 0.564 0 1 HCAF O=c1cc(-c2cccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)oc2ccccc12 2356453720 IUTJBONMKIDSBU-VLQCVTHLSA-N 416.382 0.344 0 1 HCAF COc1cc2c(oc3c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cccc32)c(OC)c1O 2356619713 RBAWAVDROAHWEW-IJPBYFGZSA-N 422.386 0.488 0 1 HCAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccccn3)CN21 2356836127 KXLRVANIJRAYMC-YRPNKDGESA-N 415.538 0.530 0 1 HCAF CSc1ccc(-n2cc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)nn2)cc1 66075834 BRQAHRACCDMDAI-ARFHVFGLSA-N 417.447 0.147 0 1 HCAF CCOCCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)[C@H](c1ccccc1)CN2 82210518 ZJUBLUNDCKFXIK-AWEZNQCLSA-N 416.434 0.563 0 1 HCAF O=C(N[C@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2 95906829 QGLUNKSPMGXQAS-RVKKMQEKSA-N 406.435 0.303 0 1 HCAF O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O 96167347 QUSKOVZYBDIPDX-TUCSMKNISA-N 406.399 0.254 0 1 HCAF O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c12 238732626 PEDUGBBOJJTYAQ-JEOGCQQLSA-N 418.354 0.395 0 1 HCAF O=C1[C@@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 299811778 XUXIBRJPUODKMY-WCXIOVBPSA-N 421.523 0.097 0 1 HCAF COc1ccc(Cc2nc3ccnc(N)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957196 RFWDWFCQMMTLCM-UHFFFAOYSA-N 403.464 1.160 0 1 HCAF COC1=COC(CN2CCNCC2)=C[C@@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963505366 ACBVORNNLLXEEC-UWJYYQICSA-N 401.463 0.802 0 1 HCAF CS(=O)(=O)c1ccc(OC[C@@H]2C[C@H](NC(=O)NC3CCCC3)[C@@H](O)[C@H]2O)cc1 2356319273 SKSPHNDUSVYORI-GYIHYUDTSA-N 412.508 0.821 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)cc3c2CC[C@H](c2ccc(O)cc2)O3)[C@@H](O)[C@H](O)[C@H]1O 2356433540 MAEFWACDGZOODA-IGALEPNSSA-N 420.414 0.343 0 1 HCAF O=C(O)[C@@H](O)CNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O 27856982 LPVIDWMPLXDLLH-BZSNNMDCSA-N 400.431 0.445 0 1 HCAF OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CSc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O 48998096 OJEJDINFDFFWFP-GDSWUNAOSA-N 415.475 0.567 0 1 HCAF CN(C)Cc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@@H](CO)O2)nn1 95904540 QPXYBLAGGYOKBH-YTQUADARSA-N 423.539 0.617 0 1 HCAF NCCCC[C@H](NS(=O)(=O)NCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O 1772587284 HTKDZHKDQXOVDZ-URZJAHPPSA-N 416.544 0.078 0 1 HCAF CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3Cc3cccs3)N2C)CC1 2356811481 BOYGFRAYAJVIDT-YVWKXTFCSA-N 419.595 0.675 0 1 HCAF O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@@H]12 4260217 SCDDLBYJTKWWPR-ROUUACIJSA-N 400.479 0.988 0 1 HCAF biogenic OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3O)c2)[C@@H](O)[C@H](O)[C@@H]1O 13340263 GGQVPULXXVQLRT-UZLNXDTKSA-N 406.387 0.153 0 1 HCAF in-man Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1NC(=O)c1ccc2cccnc2c1 27216258 FBFXYFZMGPGDBG-LPRVAIFDSA-N 421.417 0.006 0 1 HCAF Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 49112977 VZCKGCMWUBEJIH-QBWPOKONSA-N 415.450 0.422 0 1 HCAF CCOC(=O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1CC[C@H]2[C@H]2[C@H]3C(=O)N(C(=O)OCC)C(=O)[C@@H]3[C@H]12 195127274 DXURKDKXLWMVOV-CNLOIAPSSA-N 418.402 0.788 0 1 HCAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)O[C@@H](CO)[C@@H]1O 2356399281 RLNPPXKGXPJOIR-HAGHYFMRSA-N 424.494 0.725 0 1 HCAF COc1ccc(CN[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@H](O)[C@H]2O)cn1 2356483656 RQBMNLUFYYREMW-ZCLUNYJNSA-N 400.479 0.689 0 1 HCAF COc1cc(C=CC(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](O)[C@H]3CC=C[C@@]2(O)O3)ccc1O 2356735747 IPLNIXOUOPCSRE-RBUQIHAASA-N 406.387 0.666 0 1 HCAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@](C)(O)[C@H](C)[C@H]2OC(C)=O)OC1=O 2356784071 NCJSAZKFIQOZGZ-QDVHYXEYSA-N 410.419 0.877 0 1 HCAF OC[C@@H]1O[C@@H](n2cnc3c(N[C@@H]4CCCc5c(O)cccc54)ncnc32)[C@H](O)[C@@H]1O 36271924 MNJPNTPHBLHSGS-CSENRNQMSA-N 413.434 0.633 0 1 HCAF CCCCNC(=O)OC[C@H](O)Cn1cc(CN2CCC[C@@H](C(=O)OCC)C2)nn1 195446518 JDCOKZHWAFSKJE-NVXWUHKLSA-N 411.503 0.940 0 1 HCAF N[C@H](Cc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587220432 NBOLCAGCQYWOET-RNFRBKRXSA-N 404.757 0.799 0 1 HCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@H]1O)NC1CCCCC1 2356295368 VAJZDXLTNYXUOR-RFXPCRSYSA-N 411.499 0.153 0 1 HCAF O=C(CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1O 2356418633 PYQAFUNGFKMAKS-VIYGXFRKSA-N 420.414 0.092 0 1 HCAF CC(=O)OC[C@H]1S[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14766372 RFPPVTQRDZKNPS-RBGFHDKUSA-N 406.409 0.349 0 1 HCAF NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CC1CC1)C(CN1CCOCC1)=C2 14948006 HCBVGCVCODWZKE-UHFFFAOYSA-N 419.550 0.483 0 1 HCAF OC[C@H]1OC[C@H](n2cc(COc3c(F)c(F)c(F)c(F)c3F)nn2)[C@@H](O)[C@H]1O 45385832 CLJZAQMQAWGHLS-CYCZDISDSA-N 411.283 0.207 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12 59730129 YCCJEBDPVUMZGE-RMXWXBJUSA-N 402.355 0.731 0 1 HCAF biogenic OC[C@H]1O[C@H](Oc2cc(/C=C\c3cc(O)cc(O)c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O 85540940 UMGCIIXWEFTPOC-WXKRVBSASA-N 406.387 0.153 0 1 HCAF biogenic,in-vitro CN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@H]12 95593583 HKAHTNYLHCFKFZ-OAHLLOKOSA-N 400.410 0.740 0 1 HCAF Cc1cccc(CNS(=O)(=O)c2ccc3[nH]/c(=N/C(=O)NCCO)[nH]c3c2)c1 95597951 JEFMMAPUHJLXSX-UHFFFAOYSA-N 403.464 0.886 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)O 587221136 VHHSNPVERZCIJE-BQBZGAKWSA-N 404.210 0.569 0 1 HCAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccc4cccnc34)CO[C@H]12 4235782 WUTDATHRAOZPOB-NSNWQYSKSA-N 407.448 0.794 0 1 HCAF biogenic Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1NC(=O)c1cccc(Cl)c1 27304561 HFFMNAAMSQGMGV-PCUPFXIVSA-N 404.814 0.111 0 1 HCAF NS(=O)(=O)C1C=CC(NC(=O)CCN2CCN(Cc3ccccc3)CC2)C=C1 49048483 KCEXHFMNAPSTBL-UHFFFAOYSA-N 404.536 0.462 0 1 HCAF NC(=O)CC1(NC(=O)c2cc(OCC(F)F)c(C3CC3)cn2)CS(=O)(=O)C1 149256122 AAVHYKWHFWGNRD-UHFFFAOYSA-N 403.407 0.375 0 1 HCAF O=C(Nc1ccc(Cl)cc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 169317180 CEPKNQSRAXPFRT-XNIJJKJLSA-N 420.813 0.735 0 1 HCAF CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccc(F)cc3)[C@@H]2O)cc1 2356318010 JGKMIRYBNRQXSO-GUDVDZBRSA-N 422.478 0.877 0 1 HCAF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356346852 ADZBWASOZUDACU-CJBSFRQISA-N 410.419 0.179 0 1 HCAF COCCNC(=O)[C@@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O 2356815794 CVGZIVLQXILUGL-PCCBWWKXSA-N 405.539 0.865 0 1 HCAF CC(C)(C)c1cc(CN[C@H]2C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(C(C)(C)C)c1O 25994432 BBRZVSLCNOFDAH-RBTCRBIMSA-N 411.539 0.655 0 1 HCAF Cc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CC(C)C)cc1 34036022 XQZURHJEGXTBOA-YRIDSSQKSA-N 406.479 0.686 0 1 HCAF O=C(C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCCN1CCCCC1 95907662 ZDQYZIANHXUQAI-QYZOEREBSA-N 404.511 0.712 0 1 HCAF O=C1NC(=O)/C(=C/c2cnn3c(NCC(F)(F)F)nc(N4CC[C@H](F)C4)nc23)N1 205018327 LXQLOUNTXZDLGC-CLJBBPMWSA-N 414.323 0.827 0 1 HCAF CC(C)(C)OC(=O)C[C@H]1CC=CC[C@@H](CC(=O)NCCO)C(=O)NCCOC1=O 254005585 HQAKYVLWNSRJMJ-LSDHHAIUSA-N 412.483 0.459 0 1 HCAF COc1ccc([C@@H]2O[C@@H]3[C@H](CO)O[C@@H](n4cnc5c(O)nc(N)nc54)[C@@H]3O2)cc1 299813266 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HCAF O=C(C[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCCN1CCCCC1 95907657 ZDQYZIANHXUQAI-CEXWTWQISA-N 404.511 0.712 0 1 HCAF CO[C@@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]3(O)[C@@]21O 255205788 DIKHWXCWHXRYHQ-OQAKXWIQSA-N 412.523 0.248 0 1 HCAF C[C@H](CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 13834766 IXOGKGIPJZRQKK-DPHITLOKSA-N 400.439 0.236 0 1 HCAF Cc1ccc(-c2ccc(S(=O)(=O)N3CCNC[C@H]3C(=O)N3CC[C@@H](N)C3)cc2)o1 40412038 UIBLOBHZCVMMJE-AEFFLSMTSA-N 418.519 0.777 0 1 HCAF Cc1noc(C)c1Cn1cc(-n2c(=O)[nH]c(=O)n(CCc3ccccc3)c2=O)cn1 115731719 HHNBWUXXSNQVLG-UHFFFAOYSA-N 408.418 0.780 0 1 HCAF Cn1cnc2cc(-c3ccc(S(=O)(=O)NCCO)cc3)nc(NC3CC3)c2c1=O 144798392 NLMWQQZNLOJOPP-UHFFFAOYSA-N 415.475 0.840 0 1 HCAF CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)O)[C@@H]1O)[C@@H]32 238761018 VLNIKBFMRHFVHQ-RLFCDOPRSA-N 400.475 0.982 0 1 HCAF O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2CCCC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 299832683 QQKOAMNTTDEEBB-HVJXEWRASA-N 424.446 0.076 0 1 HCAF C[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1)C(N)=O 1857573469 UBEIVLMQHPFNMW-ZDUSSCGKSA-N 406.446 0.988 0 1 HCAF COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(C4CCC4)C3)C2=O)cc1 2356290406 RMCHNVKPDAAQJP-ROUUACIJSA-N 413.474 0.384 0 1 HCAF COc1cccc(C(=O)N2C[C@H]3COCCN3C3(CN(Cc4cncn4C)C3)C2)c1 2356472182 NJQVOGWYYJLOIZ-IBGZPJMESA-N 411.506 0.840 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc12 2356585983 HXZYJVOVJIIDRJ-IFLJBQAJSA-N 416.382 0.386 0 1 HCAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1-c1ccc(O)cc1CC2 2356762833 WXLDZLNTPFLWHT-VLQCVTHLSA-N 404.415 0.345 0 1 HCAF O=C(N[C@@H]1CO[C@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@@H]21)N1CCOCC1 2356847745 OZGWPLXVSWCEDP-QXSJWSMHSA-N 402.411 0.215 0 1 HCAF CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccnc3)C2)CC1 4919508 NLSOOFPLXGBUJT-HNNXBMFYSA-N 410.496 0.783 0 3 HCAF aggregator O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12 14922292 IWAWDKXYERYUIS-MJBIGMRFSA-N 402.355 0.731 0 1 HCAF biogenic OC[C@@H]1O[C@H](n2cnc3c(N[C@H]4CCCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O 36271825 WZOCITDKIJDZHG-XJSPYZKOSA-N 411.462 0.797 0 1 HCAF Nc1nc(NCc2ccc(Cl)cc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49089972 OJGZSJFYPVBLIL-VSBTWAGUSA-N 406.830 0.286 0 1 HCAF CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCc3ccncn3)CC[C@H]21 95886549 NMBKWUQOWCQAFA-MLHJIOFPSA-N 421.498 0.212 0 1 HCAF O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1 95907107 XHSOCIDTCYSAHN-GUDVDZBRSA-N 420.510 0.555 0 1 HCAF COc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@@H]2[C@@H]1N2C(C)=O 100496473 BUZDGGFWWPZBIN-PQEWIYPBSA-N 419.390 0.311 0 1 HCAF O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CO)O1 169309401 DKUVOIUBCISXDG-GZMOKQHVSA-N 420.414 0.827 0 1 HCAF C[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]12 2356448228 VEEPYXRCHAGQOU-COTHGWKTSA-N 414.495 0.195 0 1 HCAF CCCCOC(=O)C[C@H](CCc1ccccc1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356524552 JJNDFNDBAISVMO-GLNRLIEQSA-N 412.479 0.538 0 1 HCAF C[C@H](O)C[C@@H]1CC[C@H](O)C=CC(=O)O[C@H](C[C@H](C)O)CC[C@@H](O)C=CC(=O)O1 2356722263 BEERLEXZFIUGCD-WJWMFLMHSA-N 400.468 0.760 0 1 HCAF CCOC(=O)C1=C(C)O[C@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H](O)[C@@H]2[S@@]1=O 169357171 KDBBEZMVTNNNFG-GOVDHOCFSA-N 412.460 0.592 0 1 HCAF Cc1cc(O)c2c(c1)[C@H](O)c1cc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c1[C@@H]2O 2356487318 WQYFDDNJEJYNOJ-ZDPATFFYSA-N 420.414 0.089 0 1 HCAF CN(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NC4CCCC4)[C@H]32)cc1 2356874968 ZXRAYDWQGVQIQU-UJWQCDCRSA-N 418.563 0.985 0 1 HCAF Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NC[C@H]4CCCO4)cc3)nc2n(C)c1=O 12406635 RTGACEKQEJWTAB-CQSZACIVSA-N 413.434 0.301 0 1 HCAF CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)CO[N+](=O)[O-])CO[C@H]12 45244901 REKSYPJRDOJTAC-OCVGTWLNSA-N 411.319 0.055 0 1 HCAF COCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](CO)O1 95907584 UPVCWZZYHIDEAZ-XIRDDKMYSA-N 400.497 0.335 0 1 HCAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CO)C(=O)O 144364429 ZOPYDNVNOVCPEI-HZMBPMFUSA-N 403.391 0.523 0 1 HCAF N[C@H](Cc1nc2cncc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587222110 YEAIGDSBLRNKCC-SFYZADRCSA-N 414.216 0.024 0 1 HCAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cnccn1 1857562993 YFBOPAYTWFALBZ-CVEARBPZSA-N 404.471 0.955 0 1 HCAF CC1=C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC(C)=C[C@@H]2OC(=O)[C@@H](C)[C@H]2CC1 2356670332 KUHVUICVSVUEDI-MAELFIOJSA-N 412.479 0.426 0 1 HCAF COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCN2CCCC2=O)c1 11767044 DIQHBXJJYJJGIV-SFHVURJKSA-N 402.495 0.514 0 3 HCAF O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12 14764620 GJHTVUOIDXUACV-XKMKODIBSA-N 418.354 0.436 0 1 HCAF biogenic CN(C)C(=O)Cn1ccn2cc(C(=O)NCc3ccc(F)cc3)c(=O)c(O)c2c1=O 95597796 NMFFNCPAMRXUHK-UHFFFAOYSA-N 414.393 0.324 0 1 HCAF Cc1cc2c(c(O)n1)[C@H]1C[C@@](O)(N2)[C@H](C)NC(=O)C=C[C@@H](O)CC[C@@H](C)NC1=O 2356450778 JCEIASOPZZRWEA-VYUQRSEJSA-N 404.467 0.404 0 1 HCAF CN1[C@H](CCC(=O)N2CCOCC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccccn1 2356852313 QPDNQXXKOGITGJ-QWFCFKBJSA-N 401.511 0.094 0 1 HCAF CCCCCSC[S@@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 3795915 PPVYTAKAHATJRD-XYDIQLNASA-N 417.553 0.492 0 1 HCAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 85541117 GHKWPHRULCFTBB-UEJMICMHSA-N 408.403 0.244 0 1 HCAF biogenic,in-vitro CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc(CNC4CC4)nc3)[C@@H]21 139841093 DQZPYKHCOUNEOX-KSZLIROESA-N 420.535 0.991 0 1 HCAF N[C@H](Cc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587217451 CPRIJJKYNOILSS-VXNVDRBHSA-N 418.328 0.766 0 1 HCAF NS(=O)(=O)c1cc(C(=O)NCCO)c(Br)cc1Br 1857747766 FASQQHIRLIBRPZ-UHFFFAOYSA-N 402.064 0.581 0 1 HCAF CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857764217 VDNPAHSYCDBDLA-UHFFFAOYSA-N 417.491 0.796 0 1 HCAF O=c1c(O)c(-c2ccccc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356445605 HSJJASSXKUPKOL-XQUOKUBCSA-N 416.382 0.344 0 1 HCAF Cc1cc(O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)c(C)cc1O 2356498127 JRIQDSLHTQQWAQ-KYHREEPGSA-N 420.414 0.758 0 1 HCAF CC(=C1C[C@H](C2=C[C@H](O)OC2=O)OC1=O)[C@]1(C)O[C@]2(O)CCC=C3C(=O)O[C@@H]1[C@@]32C 2356713386 HMKVAHDJEQVSEX-NUNHWFTGSA-N 418.398 0.549 0 1 HCAF N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](CCC(=O)O)C(=O)O)CC1 8517326 TUXSMUAPRSHYDK-HZPDHXFCSA-N 405.451 0.229 0 1 HCAF biogenic CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(F)cc3)[C@H]2SC1 38467315 VOLATZXITSVWQK-RHSMWYFYSA-N 408.407 0.670 0 1 HCAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1 95905177 JHIKCOSDQZJSET-QRVBRYPASA-N 420.510 0.889 0 1 HCAF O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12 95918697 GSZUGBAEBARHAW-YMQHIKHWSA-N 416.382 0.344 0 1 HCAF biogenic,in-vitro Nc1nc(NCC[C@H]2C[C@@H]3CC[C@@H]2C3)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 100651589 LMQZGKXQADOYED-MVMFDRBTSA-N 404.471 0.258 0 1 HCAF CC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)NS(=O)(=O)NCC2CC2)CC1 114543667 JHBPGBYTWCQRKV-UHFFFAOYSA-N 422.551 0.993 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 257542990 SMAOYVRZZNEFSX-NWTRHVOFSA-N 418.354 0.395 0 1 HCAF endogenous,in-man CCCCOC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 2356658594 XTIIKSGREOOAOR-MTEHYEEQSA-N 414.451 0.150 0 1 HCAF CC(=O)N1CCN(C(=O)Cc2ccc([S@@](C)=O)cc2)[C@H](CN2CC[C@@H](O)C2)C1 26289884 ARTQJVJUAAGJGI-AYEUKFJJSA-N 407.536 0.092 0 1 HCAF O=C(O)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)O 73297228 KLIIIDDNOQPJGH-HOTGVXAUSA-N 418.377 0.917 0 1 HCAF CCOC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 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CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H]1CCC(=O)N1)[C@@H]1Cc2cccc(O)c2C(=O)O1 2356716109 CCOHPHRFRLRTHQ-XBRIKIQZSA-N 420.462 0.005 0 1 HCAF O=c1cc(-c2ccccc2O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356752852 XKKIRVNUMZENAQ-VIYGXFRKSA-N 416.382 0.344 0 1 HCAF CN1CCN(Cc2cn(Cc3c(Cl)c(Cl)cc4[nH]c(=O)c(=O)[nH]c34)nn2)CC1 22941845 DNQUBIRWGVEXHT-UHFFFAOYSA-N 424.292 0.910 0 1 HCAF CC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 25421459 AUCQZAJJXYEOFU-DLBZAZTESA-N 409.531 0.578 0 1 HCAF biogenic O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)c(O)c12 59737076 SMAOYVRZZNEFSX-UHLZMATOSA-N 418.354 0.395 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)c(O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 85540975 YOGXDNZBJWULIM-VBYALHQYSA-N 418.354 0.007 0 1 HCAF biogenic,in-vitro O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1 95884765 NUQLFHMRZBUOFG-OKYOBFRVSA-N 403.479 0.634 0 1 HCAF 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CCc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc3occc3n12 20416720 WXDFBYYOQMQUNE-UHFFFAOYSA-N 400.483 0.558 0 3 HCAF CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O 73138579 MCXOKQIMKJTPNL-LAVFITLUSA-N 405.543 0.186 0 1 HCAF O=C(c1ccccc1)N1CCC(n2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)CC1 137077948 HOAOAOGXQJUUPF-UHFFFAOYSA-N 418.409 0.807 0 1 HCAF CC1(C)N=C(c2ccccc2)C(=O)N1[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)[S@](=O)[C@H]12 1857626969 YXPQOARZHNIVPL-UZDYVZCBSA-N 403.460 0.585 0 1 HCAF COc1cc(C(=O)OC[C@H]2O[C@H](Oc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356542318 XVAGHKXZEPMARO-GJNTUIEKSA-N 422.386 0.150 0 1 HCAF COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 14413071 GHKWPHRULCFTBB-GQJWIHHCSA-N 408.403 0.244 0 1 HCAF endogenous,in-man CN[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1NC 22446402 XFTQOIOIWABPOB-GHMZBOCLSA-N 407.421 0.891 0 1 HCAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C=O)[C@@]1(O)C[C@@H](O)[C@@H]2C1=CC(=O)OC1 38559727 HMPKLQSTGKMRSG-XCMVFPFKSA-N 420.502 0.725 0 1 HCAF COc1cccc(CCNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 49014430 QCOPZVUEOQZFFB-ZIGSKRJUSA-N 401.423 0.101 0 1 HCAF O=C(C[C@@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)NCCN1CCCC1 95907667 NACLGKNIFVCEKZ-GBESFXJTSA-N 405.470 0.842 0 1 HCAF O=C(c1nn([C@@H]2CCNC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931597 GUIDXYBHHASEGJ-CYBMUJFWSA-N 402.476 0.844 0 1 HCAF CC(C)=CCCC(C)=CC[C@H](O)C(C)=C[C@H](O)[C@]1(O)[C@H](O)C=C(CO)[C@@H](O)[C@H]1O 2356829750 JBQQKZYFWZIQDY-IBJQYKMBSA-N 412.523 0.483 0 1 HCAF COC(=O)[C@@H](C)C[C@H](C)C(=O)N1CCOCCOCCOCCOCCOCC1 5354479 MEUVVZJSUYQCIP-ROUUACIJSA-N 419.515 0.747 0 1 HCAF CN(C(=O)C[C@@H](N)CCCCN)[C@@H]1CNC(Nc2nc3ccccc3[nH]2)=NC1=O 26578582 UYMZZZKCQFCXRA-SWLSCSKDSA-N 400.487 0.134 0 1 HCAF CO[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@H]1N 27643840 RYWQGIFLOCJUFH-VXGBXAGGSA-N 405.411 0.842 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0 1 HCAF OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CSc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O 13649571 OJEJDINFDFFWFP-NSDPQSHHSA-N 415.475 0.567 0 1 HCAF COC(=O)c1ccc(O[C@@H]2O[C@H](CNC(=O)c3ccccc3)[C@H](O)[C@H](O)[C@H]2O)cc1 2178319964 PWKTUGFACOSYTM-BWZHCXAASA-N 417.414 0.090 0 1 HCAF Cc1cc2c(cc1O)[C@](C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)C[C@@H]2C(C)C 2356669122 NHMYFIXOGBYYDE-BJCQMRPRSA-N 412.479 0.237 0 1 HCAF CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@@H]12 3994493 MEDXAFZZWXHGBT-HYVNUMGLSA-N 424.523 0.928 0 1 HCAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCO 13759522 LBWUIVAFNQOLOB-IRXDYDNUSA-N 421.494 0.900 0 1 HCAF CC(C)=CC(=O)N1C[C@H](NC(=O)NC2CCCCC2)C[C@@H]1C(=O)N(C)CC(N)=O 25170620 AOPWGLZINWWWMV-HZPDHXFCSA-N 407.515 0.498 0 1 HCAF biogenic CC(C)NC(=O)N1CCNC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 25428010 NKALLYOHVQTBBS-IRXDYDNUSA-N 400.483 0.072 0 1 HCAF biogenic O=C(CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)N[C@@H](Cc1cnc[nH]1)C(=O)O 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C[C@H]1O[C@@H](O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 59727230 SQJLTDFIOMWZDE-XMBJSOEYSA-N 420.414 0.692 0 1 HCAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)N(C)C(=N)N3)c2)cn1 144648655 DJIXTIKKTNRBEW-KRWDZBQOSA-N 422.442 0.891 0 1 HCAF N[C@@H](CN1C=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)C1)C(=O)O 587581097 GCQUSZXKSJLNNX-IFCGJNOESA-N 410.382 0.903 0 1 HCAF CC1=CC[C@@H]2[C@H]1[C@@H]1OC(=O)C(C)=C1CC[C@]2(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356647812 WHKZFBZPPKMCMS-AUQOMVSVSA-N 410.463 0.180 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)C=C3)[C@@H](O)[C@H](O)[C@H]1O 2356867299 WQCQOTIBNDASCI-RTJUMIHMSA-N 418.398 0.423 0 1 HCAF CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3COCCO3)cc2)CC1 906341 HQOGSGGEIRVKKB-HNNXBMFYSA-N 418.537 0.801 0 3 HCAF COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61947177 OQRRHXANRMAOCA-ZYKCCNLVSA-N 422.869 0.938 0 3 HCAF 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BFDDYBZFCVNWOI-LESCRADOSA-N 400.410 0.737 0 1 HCAF O=C(Nc1nccs1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CC1 95881199 RVVAXAQECNUIGV-RKLWJJNISA-N 400.460 0.844 0 1 HCAF CS(=O)(=O)N1[C@H](C(=O)O)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]21 95881837 PCISDUIZPJCQMU-DIECFANBSA-N 422.434 0.662 0 1 HCAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1)NC1CCC1 95886533 PBSPTXLCKNYIOO-DKKFBQAASA-N 403.479 0.890 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)O 587218413 JCLZLMYIRCAQJZ-SFYZADRCSA-N 403.317 0.281 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587218898 JCVMYXFAOWJVGB-RFZPGFLSSA-N 406.292 0.943 0 1 HCAF CCOC(=O)c1ccc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c1 587220932 OPBLVINIZUTASC-ZYHUDNBSSA-N 406.395 0.044 0 1 HCAF CC(C)(C)[C@@H](O)C(=O)N1COC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 653739199 YFFVWBAQHLXUBU-GJZGRUSLSA-N 422.873 0.524 0 1 HCAF Nc1ncnc2c1ccn2[C@@H]1O[C@H](CN2CC(F)(F)CC23CCNCC3)[C@@H](O)[C@H]1O 1857554758 SUWBCGVROXCBGR-VMUDFCTBSA-N 424.452 0.096 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356311849 RZLRADQNIZRGRA-VIYGXFRKSA-N 400.383 0.639 0 1 HCAF OC[C@H]1O[C@@H](Oc2cc(C=Cc3ccc(O)cc3)c(O)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356700082 UUDRKGZCNYHHAN-UJMXGEILSA-N 406.387 0.153 0 1 HCAF Cc1ccc(-c2cnn(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1 13818932 SMHXFNFQIACRLB-NVQRDWNXSA-N 423.433 0.181 0 1 HCAF CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@@H](P(=O)(O)O)N1 26501480 VECQGWFFKYPCMA-HRCADAONSA-N 408.395 0.587 0 1 HCAF CN(C(=O)C[C@@H](N)CCCCN)[C@H]1CNC(Nc2nc3ccccc3[nH]2)=NC1=O 26578583 UYMZZZKCQFCXRA-WFASDCNBSA-N 400.487 0.134 0 1 HCAF O=c1cc(-c2ccccc2O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 59729642 XKKIRVNUMZENAQ-YMQHIKHWSA-N 416.382 0.344 0 1 HCAF O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21 238782633 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C[C@@]1(c2cc(NC(=O)[C@@H]3CCO3)ccc2F)CS(=O)(=O)[C@]2(CCOC2)C(=N)N1 147261654 HYHFRFRBDPBVSQ-WBAXXEDZSA-N 411.455 0.923 0 1 HCAF CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169320314 XUAGEIIVEXBXQY-WOUKDFQISA-N 403.357 0.685 0 1 HCAF CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@@H]1C=C(C)CO[C@]1(CO)O[C@H](CO)[C@H](O)[C@@H]1O 2356700150 YKDOYHSYBUSDRN-XWTWWCFFSA-N 418.490 0.160 0 1 HCAF Cc1cc(O)c2c(O)c3c(cc2c1)[C@H](O)CC[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356756038 OHDMUIDSLVMJEW-MAZHLLJDSA-N 422.430 0.244 0 1 HCAF OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)C=C3)[C@@H](O)[C@H](O)[C@H]1O 2356867298 WQCQOTIBNDASCI-PNNDDZTBSA-N 418.398 0.423 0 1 HCAF COc1cc(/C=C/CNC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)ccc1O 61922304 GUHLLXZCIQWPDL-HXQWBMQISA-N 403.435 0.511 0 3 HCAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c3cnccn3)C2)c1 4547962 HSDNCUJBXALLKA-FNHZYXHNSA-N 414.462 0.782 0 1 HCAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(N)=O 28374623 BNLSEGXVNPKOOA-UXHICEINSA-N 424.501 0.434 0 1 HCAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](C)c4)C3)[C@H](C)[C@H]12 29213218 QMVOXDHMPYYKHZ-YIOMQEEZSA-O 421.543 0.010 0 1 HCAF CN(CCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O)S(C)(=O)=O 29475503 KXJSASLMKOPETP-AEFFLSMTSA-N 415.581 0.901 0 1 HCAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN 49757406 OLFBEQGDVJJTCZ-UNSHKVLLSA-N 403.431 0.223 0 1 HCAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@H](C(=O)O)[C@H](C)O 145954331 MSXNXYZQFJXAKW-MMPTUQATSA-N 417.418 0.912 0 1 HCAF CN1CCN([C@@H]2CN(Cc3cn(Cc4ccccc4F)nn3)S(=O)(=O)C2)CC1 95603711 JNCKGCVYPJOSCJ-QGZVFWFLSA-N 408.503 0.227 0 3 HCAF CNC(=O)COc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccccc1 27108925 AUEHTKYKHHPHDZ-SFHVURJKSA-N 415.490 0.500 0 1 HCAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1 73199470 RLKMGPCSKXTKNK-UHFFFAOYSA-N 407.544 0.892 0 1 HCAF in-vitro COc1c2c(cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c13)C(=O)O[C@H]2C 85509466 IOCTZWXQJGMMEX-WJZUKYBUSA-N 406.387 0.259 0 1 HCAF biogenic,in-vitro Cc1c(O[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@H]2O)occc1=O 85882735 JRUMXTPQUYPUHC-ADPAURJBSA-N 418.398 0.391 0 1 HCAF in-man N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)O 587222316 SOOKFYOALQFMSH-RFZPGFLSSA-N 406.292 0.423 0 1 HCAF S=C(NCCN1CCOCC1)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCCC1 2356741719 MFVAYPPMSFIFPE-AQNXPRMDSA-N 409.644 0.979 0 1 HCAF CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cn1cccn1)C(=O)NC)P(=O)(O)O 13733558 GGSDZOCKHQAWCU-MELADBBJSA-N 403.420 0.032 0 1 HCAF CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 33902950 YVTFLQUPRIIRFE-QUMKBVJLSA-N 418.527 0.410 0 1 HCAF in-vitro O=c1nc(N[C@H]2CC[C@@H]3CCCC[C@@H]3C2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 49019955 AMGMDPCLHVPPRU-LONPJHSKSA-N 419.482 0.502 0 1 HCAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCCN1CCCCC1 95678251 VGDFEWNPUKUXSQ-OTWHNJEPSA-N 402.495 0.488 0 1 HCAF CC(=O)O[C@@H]1[C@@H]2CC[C@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 169340881 NXCYBYJXCJWMRY-AMAAXAONSA-N 412.523 0.739 0 1 HCAF COc1cc(O)c(C(=O)c2cc(O)cc(O)c2)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1 238767699 VVKKQSDJJPISRJ-NVTNDSFQSA-N 422.386 0.249 0 1 HCAF C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OC(=O)N2CCC(C(=O)O)CC2)[C@H](O)[C@H](O)[C@@H]1O 253635391 LOALCYOWQGAILU-OZECLTHYSA-N 417.455 0.075 0 1 HCAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@@H]3[C@@H](O)[C@]21C 504517177 XVSALQNXXRYARZ-LLZFDEEKSA-N 422.566 0.898 0 1 HCAF biogenic CC(=O)N1C[C@@H](C)[C@@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772635697 OTOKLYVTHGRXFY-DYVFJYSZSA-N 424.509 0.582 0 1 HCAF Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21 4001680 AJLFQFYMLRXVHV-UHFFFAOYSA-N 403.416 0.809 0 3 HCAF CC(=O)NCCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O 4436955 NWXRJLXZNNWWAU-AWEZNQCLSA-N 404.492 0.920 0 3 HCAF COc1ccccc1OCCN[C@H](C)C(=O)N1CCCOc2c1cnn(C)c2=O 26726846 VALIJJBUENOTBI-CQSZACIVSA-N 402.451 0.962 0 1 HCAF CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC[C@@H](O)CN1CCOCC1 26972790 VIQMGGUIFLUSQD-RHJCGQNESA-N 403.472 0.093 0 1 HCAF O=C(O)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1/C=C/c1ccccc1 36374483 UPCRMPLOWXXPFK-KQUGKCSNSA-N 418.398 0.440 0 1 HCAF O=C(O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)O 45374029 DRCHYLYUTQUWDZ-CQSZACIVSA-N 411.363 0.790 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)c(O)c12 59730118 IWAWDKXYERYUIS-LUKPVDIQSA-N 402.355 0.731 0 1 HCAF O=C(C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1 95677956 ZEQYNXCYKJRRAG-OTWHNJEPSA-N 423.485 0.189 0 1 HCAF CCC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95865318 XUVMUSKTWGBXJS-HNNXBMFYSA-N 407.492 0.975 0 1 HCAF Cc1c(O[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)occc1=O 257457677 JRUMXTPQUYPUHC-OYSSVMSLSA-N 418.398 0.391 0 1 HCAF endogenous,in-man N=c1[nH]c2nc(Cn3cc(I)c(C(=O)O)n3)nc-2c(Cl)[nH]1 587185455 JXBDSCFKXJRUBY-UHFFFAOYSA-N 419.570 0.918 0 1 HCAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NC4CCOCC4)[C@H]3O)c2cc1OC 2356297651 XCWRRUBDWKPAAJ-CXQPBAHBSA-N 405.451 0.848 0 1 HCAF O=C1[C@H]2C[C@H](O)CN2C2(CN(C3CCOCC3)C2)C(=O)N1Cc1ccccc1Cl 2356403888 WXQNBKLOOWBPIG-FUHWJXTLSA-N 419.909 0.877 0 1 HCAF O=C(CCc1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1O 2356498621 DJMBZMARUWEQHB-XTSANDPQSA-N 420.414 0.134 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)cc(O)c2C=Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356679340 PSLYPPVQIKMPCH-RMMWZPCPSA-N 406.387 0.153 0 1 HCAF O=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCN(c2ccccc2)CC1)c1cccs1 2356708728 ACSXWXDHNBHLIB-CUDHKJQZSA-N 417.531 0.789 0 1 HCAF COc1ccc(C(=O)N2CCN3C(=O)[C@@H]4C[C@H](OCC5CC5)CN4C(=O)[C@@H]3C2)cc1 2356842820 MYRCVIIWRTYXLU-FHWLQOOXSA-N 413.474 0.758 0 1 HCAF O=C(O)[C@@H](O)CNC(=O)[C@H](Cc1ccccc1)N[C@H](CCc1ccccc1)C(=O)O 6096229 QAQRHURCJWHRJU-QYZOEREBSA-N 414.458 0.835 0 1 HCAF O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1OC1Sc2ccccc2S1 28457230 OQBDXPVAFOFYEB-AVMXRBLRSA-N 420.472 0.937 0 1 HCAF C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 36454400 LXPUEZXGVYMAKT-ONGXBYRLSA-N 420.414 0.965 0 1 HCAF biogenic CCN(CC(N)=O)[C@@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C1 84707717 DGBLGJGEWBJBLM-SQNIBIBYSA-N 411.591 0.689 0 1 HCAF NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c(Cl)c1 95592517 PTQAGVNOBNCQFN-UHFFFAOYSA-N 408.866 0.885 0 1 HCAF O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 95914858 DTBYJDROKVCOQC-OQKDQGMXSA-N 418.398 0.541 0 1 HCAF biogenic,in-vitro N[C@H](Cc1nc2ccnc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221570 WLJVMWARJUPIKB-SVRRBLITSA-N 414.216 0.024 0 1 HCAF Cn1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(=O)n(C)c1=O 2711299 NUBNDNMDKOGALZ-UHFFFAOYSA-N 406.464 0.511 0 3 HCAF O=C(CSc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1)N[C@H]1CCS(=O)(=O)C1 104065796 WFWBSHKQEBUTIQ-NSHDSACASA-N 419.488 0.456 0 3 HCAF O=c1cc(-c2ccc(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)oc2cc(O)cc(O)c12 14757043 LYBPQLAQBKAQTC-XVVDYKMHSA-N 418.354 0.395 0 1 HCAF biogenic COc1cc(C[C@]2(O)C[C@H](O)CC(=O)[C@@]2(O)CC(=O)c2ccccc2)oc(=O)c1 14884338 ZONQALFJVQODID-IFZYUDKTSA-N 402.399 0.650 0 1 HCAF biogenic Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1NC(=O)c1ccc2cccnc2c1 40487433 FBFXYFZMGPGDBG-XASIKMQRSA-N 421.417 0.006 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO 95678355 ZKSUBHWMVQQNNI-BZUAXINKSA-N 409.487 0.486 0 1 HCAF O=C1NC(=O)[C@@H]2[C@@H]1[C@@H](c1ccccc1)N1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H](c3ccccc3)N21 195411989 ZGOMYWGKPKIJLV-HVKXIDHRSA-N 402.410 0.298 0 1 HCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](O)[C@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)cc1 2356333249 PFZXTEDLZHMKIU-SSSFQFABSA-N 416.382 0.605 0 1 HCAF CC(C)C[C@H](C(=O)O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCO)NC(=O)c1ccccc1 2356617450 DFBHYMPZDWKEGR-USXIJHARSA-N 421.494 0.630 0 1 HCAF Cc1c(O)c(C(=O)c2ccccc2)c(O)c(C)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356733679 NFHKLMHDJDJDMB-AATFPLFQSA-N 420.414 0.124 0 1 HCAF Cn1cc(C(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 5042355 USZHSYSZEVEFLV-UHFFFAOYSA-N 405.476 0.795 0 1 HCAF COC(=O)[C@H](NC(=O)[C@H]1[C@@H](NC(=O)NC(C)C)CCN1C(=O)CSC)C(C)C 25171593 QJCXVVIBAWZJLA-NWANDNLSSA-N 416.544 0.340 0 1 HCAF biogenic Nc1nc(NCCc2ccccc2Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49016048 TWTPRKOPIVMFOH-GDLHICMESA-N 420.857 0.328 0 1 HCAF Nc1nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1 103278182 YFTJOYZLYVUUOD-LBPRGKRZSA-N 407.427 0.761 0 1 HCAF in-vitro CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@H](O)C(C(=O)O)=C3C1 103524751 OMTRJOZZFDQZDE-JNHIHOPKSA-N 418.538 0.736 0 1 HCAF biogenic,in-vitro NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccccc4)ncnc32)C[C@@H]1O 117145978 KFWHAZIHRAZOPN-ARFHVFGLSA-N 415.431 0.095 0 1 HCAF Nc1nc(O[C@@H]2CC[C@@H]3CCCC[C@H]3C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 299815561 JJPNRROKYQTWDX-NTLRSCROSA-N 419.482 0.758 0 1 HCAF O=C(O)c1cccc2c1CCN[C@@]21C=C(CO)O[C@H](CN2CCSCC2)C1=O 963131895 PDEOYAGUNUMVKV-XLIONFOSSA-N 404.488 0.619 0 1 HCAF Cc1ncnc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 1857566828 YUPINISHKZQALC-JFDMKLCPSA-N 413.409 0.968 0 1 HCAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(=O)CO)n[nH]c2-3)C(=O)O1 11524610 PPUCTGZKODWZHP-AWEZNQCLSA-N 413.434 0.958 0 1 HCAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1S(C)(=O)=O 95880278 BINJOEGVWVSWHL-XYVMCAHJSA-N 418.471 0.612 0 1 HCAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1 95884770 NUQLFHMRZBUOFG-ZSYWTGECSA-N 403.479 0.634 0 1 HCAF CCN[C@H]1CN(c2nc(N3CCCCC3)nc(N3CCO[C@@H](NCC)C3)n2)CCO1 169318311 DAJSDWSITIGNCQ-IAGOWNOFSA-N 420.562 0.406 0 1 HCAF COc1ccc(S(=O)(=O)N[C@H](c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@H](C)O)cc1 586935796 GNIWQXWBERKFAF-XVKPBYJWSA-N 412.859 0.779 0 1 HCAF N[C@@H](Cc1nc2ccc(Br)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587217151 BBTOFQSNZCBCLB-WPRPVWTQSA-N 413.228 0.629 0 1 HCAF N[C@H](Cc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587217655 CQRQDJBNRQFXKV-ZJUUUORDSA-N 406.395 0.028 0 1 HCAF CCCCCCc1ccc(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 1772617389 PFVWZOZQBSGDKK-SFFUCWETSA-N 420.480 0.815 0 1 HCAF CC(=O)N(C(C)=O)c1cc(C(=O)Nc2cc(C(=O)NCCC(=N)N)n(C)c2)n(C)c1 1857621141 UPYZUZICDWGBNP-UHFFFAOYSA-N 415.454 0.571 0 1 HCAF CC(C)C[C@H](NC(=O)C1=C[C@H](Oc2ccc3c(c2)CCC3)[C@@H](O)[C@H](O)C1)C(N)=O 2356314038 ZBZXFEKASXZNGO-YRPNKDGESA-N 402.491 0.991 0 1 HCAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=S)NC3CC3)CN12)NCc1cccnc1 2356869007 XHANJFAPGIYBCT-GVDBMIGSSA-N 416.551 0.046 0 1 HCAF CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC(=O)OC)C(=O)N2C1=O 8860385 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COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2ccccn2)N(CCO)[C@H]1c1ccccn1 28970665 BHQFGFVKSCNTQQ-USTZCAOPSA-N 413.430 0.714 0 1 HCAF Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)c(O)n1 40632528 FPQMGBHXOPJIQE-ZDUSSCGKSA-N 417.422 0.570 0 1 HCAF Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904596 ULZZZJUUNXPIRT-PMPSAXMXSA-N 408.480 0.636 0 1 HCAF NS(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1 218910207 BLPQJYLBMADCRK-QGZVFWFLSA-N 419.503 0.248 0 1 HCAF NC(=O)c1nnc(N[C@@H]2CCOC[C@@H]2N)nc1Nc1ccc2cnn(C(F)F)c2c1 1772632344 GJFDYLITPHZSOH-WDEREUQCSA-N 419.396 0.987 0 1 HCAF CN1CCOc2c1cnn1c(-c3cccc(C(=O)NCC4CCNCC4)n3)nnc21 1857619182 NGYBRZXELVDHMR-UHFFFAOYSA-N 408.466 0.744 0 1 HCAF CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCN 28652856 SXUQDWZBHREYRP-HIAZDOBYSA-O 423.540 0.622 0 1 HCAF C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O 59774187 GLLUYNRFPAMGQR-YTLNPQBGSA-N 420.414 0.825 0 1 HCAF 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O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 100668042 OVMZVMWUKYJJBZ-FJIDUMEYSA-N 417.535 0.742 0 1 HCAF OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O 238747728 PSLYPPVQIKMPCH-RZKRTQDPSA-N 406.387 0.153 0 1 HCAF C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C/CC1 238780743 NEXSBALMSXZOLS-MRJURFKTSA-N 412.479 0.427 0 1 HCAF CCOC(=O)Cc1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 587218117 FIOISSKKWGUNSK-DGCLKSJQSA-N 420.422 0.493 0 1 HCAF COC(=O)N1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772642726 PKFPAUHDEKUCCQ-UHFFFAOYSA-N 412.454 0.166 0 1 HCAF CC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772657192 GKJODNFJUGEBFJ-BBRMVZONSA-N 424.509 0.724 0 1 HCAF Cc1cc(O)c2c(O)c3c(cc2c1)[C@@H](O)CC[C@@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356756039 OHDMUIDSLVMJEW-PXEUBNCYSA-N 422.430 0.244 0 1 HCAF Cc1c(OCCN2CCN(CCO)CC2)ccc2c(=O)cc(N3CCOCC3)oc12 22940603 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406.435 0.303 0 1 HCAF O=C(COC(=O)c1ccc(=O)[nH]c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13683200 AHKKEYTVZNBNAG-UHFFFAOYSA-N 421.431 0.191 0 3 HCAF Cn1c(=O)c2cc(S(=O)(=O)N(CCO)Cc3ccccc3)ccc2n(C)c1=O 4969864 GNMLOHQXWGHKRC-UHFFFAOYSA-N 403.460 0.420 0 1 HCAF CCOC(=O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1cn(C[C@@H](O)CO)nn1 84741175 ZZLAYRZVKHFEFY-UKPHBRMFSA-N 406.464 0.451 0 1 HCAF CC(C)NC(=O)N[C@@H]1C[C@H](C(=O)N2CCC[C@H]2C(N)=O)N(C(=O)CC(C)(C)C)C1 2356316419 IEWIRDMQOUQBQC-QLFBSQMISA-N 409.531 0.576 0 1 HCAF CCC=CCC=CC[C@H](O)[C@H](CCCC(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356664241 NIZSYFBBTLGQDP-ZQOXJVBVSA-N 418.483 0.090 0 1 HCAF O=C(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1ccc2c(c1)OCO2)c1ccco1 2356862772 UNFRTBJPWMTACZ-SKNMWMDOSA-N 411.374 0.799 0 1 HCAF COc1ccc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)cc1N1CCOCC1 1857544384 COUVQOAOKICOLA-MRXNPFEDSA-N 407.496 0.454 0 1 HCAF OC[C@@H](O)COCn1cc(Cn2ncc3c(NCc4ccccc4)ncnc32)nn1 1656917 DDONAQMBNQWHSZ-MRXNPFEDSA-N 410.438 0.406 0 1 HCAF CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)CN(C)C(=O)c2ccccc2)C1 4547200 RUXHRJVJKQPJDO-ZWKOTPCHSA-N 405.495 0.653 0 1 HCAF OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O 36271827 WZOCITDKIJDZHG-HLWBMUKBSA-N 411.462 0.797 0 1 HCAF CC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 100067047 NXCYBYJXCJWMRY-WJYBCDSHSA-N 412.523 0.739 0 1 HCAF in-vitro CCOC(=O)N1C(=O)[C@H]2[C@H]3CC[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(C(=O)OCC)C(=O)[C@@H]2[C@H]31 195127239 DXURKDKXLWMVOV-GCTJWVGQSA-N 418.402 0.788 0 1 HCAF CCN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)C(=O)c1cnn([C@@H]2CCC(=O)NN2)c1C 618013270 MZEYNPSSNZRBJR-BSWAZPDLSA-N 417.514 0.171 0 1 HCAF Cc1noc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)n1 1857769840 XVWFCICYEFSHJF-UHFFFAOYSA-N 405.436 0.271 0 1 HCAF CN1[C@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccccc1 2356854466 ROZNPKQEXKCNOI-SYYKKAFVSA-N 414.550 0.823 0 1 HCAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)CNC(=O)OCc2ccccc2)C1 4546551 IENVSQUOPCUAFV-MSOLQXFVSA-N 421.494 0.808 0 1 HCAF O=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Br)ccc2c1=O 6567334 NGAYUIJOWNVTRB-FMKGYKFTSA-N 400.181 0.074 0 1 HCAF N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(NC(=O)c3ccccc3)C2=O)cc1 13526756 YQSBYVSUIBXPKH-QGZVFWFLSA-N 409.446 0.549 0 1 HCAF COc1ccc(C(=O)N2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)cc1 14749853 UQTSKDDAANYKTD-RBUKOAKNSA-N 409.442 0.795 0 1 HCAF biogenic CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@](O)(CO)C(=O)[C@H](C)[C@@H](O)[C@H]1C 34390802 PREIDDIPLSAKJR-MYNQSKDESA-N 418.527 0.268 0 1 HCAF COc1ccc2c(c1)C(=O)C(O)(O)[C@]21N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963223546 BHWHTAWHWGKEGF-NQIIRXRSSA-N 406.394 0.963 0 1 HCAF CN1C(=O)C(C(=O)Nc2cccc(I)c2)C(=O)N(C)C1=O 1772580751 BAWWPDOQEXGREL-UHFFFAOYSA-N 401.160 0.896 0 1 HCAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCO)N(C(=O)c3cnccn3)C2)c1 4548045 VYPGEHDGSJWJGF-FUHWJXTLSA-N 400.435 0.394 0 1 HCAF CCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 299846871 SRNNNPJAWRYGLJ-TUKUYANVSA-N 412.483 0.842 0 1 HCAF OC1=CC[C@H]([C@@H]2Oc3cc(O)ccc3C[C@@H]2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C=C1O 2356330041 OLTNTNIHHNDUBI-HKADEFQTSA-N 408.403 0.424 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@H](O)[C@@H]2O1)N1CCOCC1 2356683151 JGFUSCUCSKFRSF-LFWUDYNKSA-N 410.898 0.964 0 1 HCAF CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@]1(C)F 72111104 NDMZBXJKEUQCAW-AMJCQUEASA-N 421.322 0.292 0 1 HCAF COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@H]([C@@H]3C2=O)[C@H]2ON=C(C(=O)O)[C@H]42)cc1OC 195407550 BGTZBWJPVIPYKC-UVJBDWRISA-N 414.414 0.953 0 1 HCAF CCCOC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](OC(=O)C=Cc2ccc(OC)c(O)c2)C1 2356401258 YIBPIQCVIOBESU-UQWBFEFOSA-N 410.419 0.526 0 1 HCAF COC(=O)[C@@H](OC(=O)C=Cc1ccc(OC(C)=O)cc1)[C@@H](OC(C)=O)C(=O)OC 2356690158 NWXCHSQOKBTLKU-SJORKVTESA-N 408.359 0.815 0 1 HCAF C[C@@H]1O[C@H](OC2=Cc3c(O)cc(O)cc3OC2=C2C=C[C](O)C=C2)[C@H](O)[C@H](O)[C@@H]1O 2356826528 RZCVVGUMLSEBGD-GYRICKGASA-N 417.390 0.960 0 1 HCAF O=c1cc(-c2ccccc2)oc2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 14452750 KCTFPBYBZISAEX-TZMRYXNNSA-N 400.383 0.639 0 1 HCAF endogenous,in-man CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3cccs3)CN21 15707403 OJRRLQYMFFOHFB-MJBXVCDLSA-N 414.553 0.273 0 1 HCAF biogenic COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 27709848 GQMDANLHJVMPBW-MBMVNNNZSA-N 408.367 0.159 0 1 HCAF Nc1ncnc2c1c(Br)c(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 32138286 ATBZHTMJKTZNPL-BBBNYMBOSA-N 424.049 0.150 0 1 HCAF COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 238753950 NMZBFHDKUAVGLR-MYBUSQPWSA-N 420.414 0.456 0 1 HCAF CC1(C)C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]1(C)c1ccc(C(=O)O)cc1 2356739058 YHIVACARSZWSCU-HOAWTBJWSA-N 410.463 0.648 0 1 HCAF CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1 2356825090 HBVUSDSQQACIHY-DKJAOZNBSA-N 420.554 0.613 0 1 HCAF CN(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)N4CCCCC4)[C@@H]32)cc1 2356828803 IKXYBZJLROPYMQ-ZSXDVEMLSA-N 418.563 0.939 0 1 HCAF Nc1nc(NCCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13823923 YWTNWNBTHSNVRD-SCFUHWHPSA-N 406.487 0.792 0 1 HCAF NS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCNC3)nc3cc[nH]c(=O)c23)c1 45228849 BRRQKPCFBZEBFS-LLVKDONJSA-N 401.452 0.483 0 1 HCAF CCC(CC)O[C@@H]1C=C(C(=O)O)[C@H](n2cc([C@@H](O)CC)nn2)[C@H](N)[C@H]1NC(C)=O 211337862 GXNOHOHWASXQHD-PNKHAZJDSA-N 409.487 0.693 0 1 HCAF COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCN1CCOCC1 299822041 NQLZEAYJHRFSCQ-UHFFFAOYSA-N 403.439 0.741 0 1 HCAF N[C@@H](Cc1nc2cncc(Br)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587222109 YEAIGDSBLRNKCC-JGVFFNPUSA-N 414.216 0.024 0 1 HCAF COc1ccc(C(=O)N2C[C@H]3COCCN3C3(CN(Cc4cncn4C)C3)C2)cc1 2356289437 VUQMVBQNTHQJHZ-IBGZPJMESA-N 411.506 0.840 0 1 HCAF C[C@H](O)C[C@@H]1CC[C@H](O)C=CC(=O)O[C@H](C)C[C@@H](O)CC[C@@H](O)C=CC(=O)O1 2356722702 NXGWQHYMRZJAGZ-IZPLOLCNSA-N 400.468 0.760 0 1 HCAF Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccccc1 605560 GCYVEOSETMRTFC-UHFFFAOYSA-N 415.475 0.999 0 1 HCAF NC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c[nH]c12 3640112 DSELVFZYYAFBGT-UHFFFAOYSA-N 423.404 0.968 0 1 HCAF O=C(NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C1CC1 11524757 QXZKCIQBHRXCRE-AWEZNQCLSA-N 411.455 0.912 0 1 HCAF Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@@](=O)CSC(C)(C)C 26160367 JHPVMTLNMTZRCI-YQZKQQNHSA-N 403.526 0.100 0 1 HCAF NC(=O)CNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC[C@@H]1CCCN1 28104556 APVUSQHRYHPYSS-ROUUACIJSA-N 419.526 0.395 0 1 HCAF O=C(O)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1/C=C/c1ccccc1 36374479 UPCRMPLOWXXPFK-QOYSODECSA-N 418.398 0.440 0 1 HCAF O=C(O)c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1 72104720 ALUNGCAEHOCZGD-GJGATLCTSA-N 410.806 0.884 0 1 HCAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CC1 95904030 ZHODMTGUSLEDMC-DJIMGWMZSA-N 400.472 0.929 0 1 HCAF N[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)N1CCOCC1 199079088 DPPAPMQOSKTCJI-JTQLQIEISA-N 421.859 0.197 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)O 587218030 GEHSYDJIKSUPPU-WCBMZHEXSA-N 402.329 0.886 0 1 HCAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc(C(F)(F)F)cs3)c1=O)COC2 1857552770 YSXVOIJEAUPIBJ-UHFFFAOYSA-N 419.337 0.922 0 1 HCAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(C)CC2)cc1 2356298297 OQLDQYURWIOFMZ-QRVBRYPASA-N 422.595 0.931 0 1 HCAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2cccs2)O[C@@H](CO)[C@H]1O 2356300316 GZDMUJKFZZEISG-CWLKWCNXSA-N 412.533 0.648 0 1 HCAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N(C)Cc2ccccc2)cc1 2356300706 MMQXTPWOWIGCNM-DOIPELPJSA-N 420.531 0.895 0 1 HCAF OC[C@H]1O[C@@H](c2nc(-c3nc(-c4ccc(F)cc4)no3)cs2)[C@H](O)[C@@H](O)[C@H]1O 61903296 VZUWLMNPLGYLQN-MBJXGIAVSA-N 409.395 0.514 0 3 HCAF O=P(O)(O)C(O)(Cc1cccc(I)c1)P(=O)(O)O 3815858 IYXOXDLIHUIITK-UHFFFAOYSA-N 408.021 0.835 0 1 HCAF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1C(=O)C(=O)c2ccccc21 13551090 RPCHJXYHOXHSLC-VYCZESIESA-N 405.359 0.367 0 1 HCAF OC[C@H]1O[C@@H](Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2O)[C@@H](O)[C@@H](O)[C@@H]1O 15112138 OLCVEOSSVCAFGR-QQZCGJIKSA-N 406.387 0.153 0 1 HCAF endogenous,in-man N[C@@]1(CO)CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1 27643789 KZNRLKNEZQJCKI-KRWDZBQOSA-N 405.411 0.579 0 1 HCAF COc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95885611 ADTQWVARRJXFKB-RZLSGREXSA-N 415.464 0.468 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(Br)ccnc2[nH]1 587217443 CPAGKBMCYMOXIO-YUMQZZPRSA-N 414.216 0.545 0 1 HCAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(C4CCN(CC4)C3(CO)CO)N12 962658927 DYUMHNHSLUMJIB-GOTSBHOMSA-N 411.502 0.978 0 1 HCAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356735778 QQKOAMNTTDEEBB-QZNZIJKLSA-N 424.446 0.076 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c12 13322267 IRHAYEHCEVRWSB-YNWKUBOOSA-N 416.382 0.344 0 1 HCAF in-man O=C(CCc1ccccc1)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1O 14652629 PDEJQNUGODFPTR-WTNASJBWSA-N 420.414 0.092 0 1 HCAF endogenous,in-man CO[C@@H]1N([C@@H]2C[C@@H](F)[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)I 17214483 ZTVDGQHBVYOWTI-OENYITGBSA-N 402.160 0.150 0 1 HCAF CCCCC[C@@H]1OC2=C(C(=O)N(OC)[C@H]2CSC[C@H](O)C(=O)O)[C@@H](O)[C@@]1(C)O 35458441 PEURBQVGOLBSHL-WKKNKKFDSA-N 419.496 0.282 0 1 HCAF CC(C)C[C@H](NC(=O)C1=C[C@H](Oc2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)C1)C(N)=O 2356316024 WTHWGJXLLFPBDB-DFEHZGFQSA-N 406.435 0.231 0 1 HCAF CC=CC=CCCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1C(=O)OC 2356324931 MCNSWHLADXTFRI-FDEMFLOFSA-N 424.446 0.464 0 1 HCAF O=C(NCc1ccccc1)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O 2356449052 YXQFYALKDNMCJW-VROUVPMXSA-N 419.478 0.021 0 1 HCAF 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410.507 0.756 0 1 HCAF O=c1cc(-c2ccccc2)oc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc12 2356741396 IGLUETUHJXMGBD-VIYGXFRKSA-N 400.383 0.639 0 1 HCAF CS(=O)(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 13822495 WDKADHXAXWKMLD-UHFFFAOYSA-N 415.475 0.889 0 1 HCAF CC(C)(CNc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1 26576184 DJXQCVPKIVLPJT-DRRHNWJESA-N 414.466 0.410 0 1 HCAF CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCCN(C(=O)CO)C3)c(F)c2)C(=O)O1 29544279 FZTGZQOJNDPJBG-GJZGRUSLSA-N 409.414 0.649 0 1 HCAF CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]([C@H](C)O)[C@@H](C)CO)C[C@@H]2OC)O[C@@H](C)[C@@H]1O 49878527 AJXZBQQSUNZIHK-HAKDDQRUSA-N 422.515 0.427 0 1 HCAF O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 238787868 QQKOAMNTTDEEBB-OWJUEEEKSA-N 424.446 0.076 0 1 HCAF COc1ccc2c(c1)CC[C@H](N)[C@@]21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226025 WZLVJKNGULPZEI-VDNWNZSNSA-N 407.474 0.693 0 1 HCAF Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c3c(c(=O)oc12)CCCCC3 2356505254 XMAZBNRXXKJBCE-ATOXUGOLSA-N 406.431 0.549 0 1 HCAF CC1(C)CCc2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c3ccccc3c2O1 2356813442 CGYNVHQAIUIQLZ-MMIUEUIISA-N 406.431 0.828 0 1 HCAF C[C@H](O)CC(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CO[C@]2(O)CN(C)[C@H]3C1)OCO5 14721282 ULQYELXZHXEXJB-IVRWEXTASA-N 403.431 0.829 0 1 HCAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)C[C@H](O)CO)CC(=O)O1 253688091 CKIFVVJNXHPBBX-GHDLWLKISA-N 404.525 0.267 0 1 HCAF N[C@@H](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587218486 JQNUWWXAVIPTLV-BQBZGAKWSA-N 404.210 0.569 0 1 HCAF CN(C)CCCNC(=O)CN1C=C2Oc3cccc(OCCN)c3N=C2NC1=O 1857570724 HKRQFZDJRNPFIO-UHFFFAOYSA-N 402.455 0.381 0 1 HCAF CS(=O)(=O)c1ccc(OC[C@@H]2C[C@H](NC(=O)C3CCOCC3)[C@H](O)[C@H]2O)cc1 2356381341 JLGZDWKTZFWLEY-MGHWNKPDSA-N 413.492 0.122 0 1 HCAF c1ncn(-c2ccc(Oc3nnnn3[C@@H]3CO[C@H]4[C@H]3OC[C@H]4NCC3CC3)cc2)n1 2356604503 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CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H]1CCCN1)[C@H]1Cc2cccc(O)c2C(=O)O1 5759826 GJFFPZMEAWWELD-DFXHGPDCSA-N 406.479 0.478 0 1 HCAF biogenic Nc1nc(OCCc2ccccc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13815139 YQJOQMNSXDWHBK-LSCFUAHRSA-N 421.841 0.295 0 1 HCAF C[C@@H](CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1 13861852 SMVWSEWROWANMH-KFAHYOAQSA-N 415.450 0.593 0 1 HCAF COc1ccc(C(=O)N2CCN3C(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@@H]3C2)cc1 25231114 UQTSKDDAANYKTD-MOPGFXCFSA-N 409.442 0.795 0 1 HCAF biogenic O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](COP(=O)(O)O)O1 38156154 KNVVSBFMQVALES-SRVKXCTJSA-N 423.322 0.621 0 1 HCAF CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O 39796523 PJWOOBTYQNNRBF-BZSNNMDCSA-N 406.527 0.786 0 1 HCAF biogenic C[C@]1(CNC(=O)[C@H](CN)NC(=O)c2ccc(-c3ccccc3)cc2)NC(=O)NC1=O 71788682 PCSNMQMHOVRMSX-HRAATJIYSA-N 409.446 0.125 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO 95905498 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0.877 0 1 HCAF CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC(=O)[C@H]4[C@@H](C)C(=O)[C@]3([C@H](O)C[C@@H]2C1(C)C)[C@@H]4O 238781816 YSTWNBCQXVTWFU-ROZHSQBISA-N 408.491 0.867 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587218899 JCVMYXFAOWJVGB-UHNVWZDZSA-N 406.292 0.943 0 1 HCAF CC[C@@H]1O[C@H](Oc2c3c(cc4ccc(=O)oc24)C[C@H](C(C)(C)O)O3)[C@H](O)[C@@H](O)[C@H]1O 2356347980 UGEGARJXBCPKLR-ZNMTVSDFSA-N 422.430 0.464 0 1 HCAF CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)O)[C@H]2C1 2356696120 IWQUZYPQMVLKII-SCZZXKLOSA-N 406.438 0.452 0 1 HCAF C[C@@H](CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 13834765 IXOGKGIPJZRQKK-QHOAOGIMSA-N 400.439 0.236 0 1 HCAF CC(=O)OC[C@@H]1O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 15206635 CFAJEDWNNGFOQV-RBZJEDDUSA-N 406.409 0.349 0 1 HCAF NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H]1CNCCN1S(=O)(=O)c1ccccc1 25427993 VIHWDVDECOBFGQ-QZTJIDSGSA-N 422.551 0.590 0 1 HCAF biogenic CCOC(=O)CC[C@H](NC(=O)c1ccc2nc(N)[nH]c(=O)c2c1C)C(=O)OCC 25971294 YJHLDNARFPKCMZ-ZDUSSCGKSA-N 404.423 0.819 0 1 HCAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccc(O)cc1 29462942 IOOWFDHLBBRERC-PMACEKPBSA-N 412.490 0.242 0 1 HCAF CN(C)Cc1cn(CC[C@@H]2CC[C@@H](NC(=O)Cc3cccnc3)[C@@H](CO)O2)nn1 95677612 NKPFHNDONDWVBL-IPMKNSEASA-N 402.499 0.392 0 1 HCAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1 95886226 AEGOTLNKKIEKGQ-LUKYLMHMSA-N 413.492 0.856 0 1 HCAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](CO)O[C@@H](Oc2ccccc2O)[C@H](O)[C@H]1O 231146451 NRJKRFCBEGCVSX-FDGUXZHASA-N 418.398 0.541 0 1 HCAF CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C)C1=O 1531101 SIIRBDOFKDACOK-NVXWUHKLSA-N 414.506 0.994 0 1 HCAF biogenic CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CNC4CC4)nc3)[C@H]12 27309239 DQZPYKHCOUNEOX-SQNIBIBYSA-N 420.535 0.991 0 1 HCAF CCC(CC)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)N(CC)CC)[C@@H](O)[C@@H]1O 29405426 HCAQPSJUUGBXOI-XTDOFWJNSA-N 406.487 0.914 0 1 HCAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c3cnccn3)C2)c1 299873778 AHUISHJIICVCAC-YJLNNSPDSA-N 414.462 0.782 0 1 HCAF NCCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 1857577867 NXRCMNSJCUXTEX-QRTARXTBSA-N 403.288 0.712 0 1 HCAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1 2356500987 JVCGVBXRKSCDBQ-BWCMQUJESA-N 419.457 0.036 0 1 HCAF CC(=C1C[C@H](C2=CC(=O)O[C@@H]2O)OC1=O)[C@]1(C)O[C@]2(O)CCC=C3C(=O)O[C@H]1[C@]32C 2356672198 AEJHADUZLRGFQG-IQZCPMESSA-N 418.398 0.549 0 1 HCAF O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc21 12429154 HJBUYKZTEBZNSH-QXUZGNJXSA-N 418.398 0.277 0 1 HCAF in-man CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)O 72125960 ATYSAEXKVPIQEL-CQDKDKBSSA-N 414.528 0.179 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]1CO 95908233 BTLHSRCDNJLGMU-HRCADAONSA-N 411.503 0.779 0 1 HCAF O=P(O)(O)O[C@@H]1[C@@H](CO)O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H]1O 205872476 MYJZAUNEYAXVHA-SFFUCWETSA-N 412.331 0.649 0 1 HCAF CO[C@@H]1C[C@]23[C@@H]4C[C@@H](C(C)(C)C)[C@]25[C@H](OC(=O)[C@@H]5OC(C)=O)O[C@@]3(C(=O)O1)C(=O)O4 261123577 JXHBYEFNSGZTCA-HMMSRMKGSA-N 424.402 0.454 0 1 HCAF CS(=O)(=O)N(c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1)S(C)(=O)=O 587562488 BTFPQPHRLHFSEQ-UHFFFAOYSA-N 410.433 0.829 0 1 HCAF CC(=O)CC[C@@H]1C(=O)[C@]23[C@@H](O)[C@@H]1[C@@H](O)C(=O)[C@H]2[C@@]1(C)CCC[C@@](C)(CO)[C@H]1C[C@H]3O 2356557711 YLMIQQFZQZRZAT-AUBQBGFRSA-N 422.518 0.647 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3O)c2)[C@@H](O)[C@@H](O)[C@@H]1O 15112126 GGQVPULXXVQLRT-OWFAIBTRSA-N 406.387 0.153 0 1 HCAF endogenous,in-man CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3ccc(CNC4CC4)nc3)[C@@H]12 27309244 DQZPYKHCOUNEOX-KZNAEPCWSA-N 420.535 0.991 0 1 HCAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1 95905118 ZJCOWQMANCQCMD-GBESFXJTSA-N 405.495 0.582 0 1 HCAF CNC(=O)c1c(NC(=O)c2nc(N3CCCC3)cnc2Nc2cncnc2)cnn1C 169701899 DIIWVZLHCJFWQU-UHFFFAOYSA-N 422.453 0.956 0 1 HCAF COc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1C(N)=O 299868421 RIDWAYMLYOVUDY-UHFFFAOYSA-N 400.439 0.319 0 1 HCAF CSCC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCCC4)[C@@H]3C(=O)N2C1 2356313907 KSHMPRHQMHSKMZ-DLTWYDFYSA-N 422.551 0.115 0 1 HCAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NS(C)(=O)=O)cc2CC1=O 95836586 GOOMNHHEMWTQAL-QWQRMKEZSA-N 413.540 0.769 0 1 HCAF COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1 95905175 JHIKCOSDQZJSET-OTWHNJEPSA-N 420.510 0.889 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cnc2[nH]1 587218332 IDHADXDXOHXTNX-YUMQZZPRSA-N 414.216 0.545 0 1 HCAF O=C1/C=C/CC2(CCNCC2)C(=O)NCCNC(=O)c2ccccc2OCCN1 618016826 LNSKGSQWWXCUEK-ZZXKWVIFSA-N 400.479 0.357 0 1 HCAF CS(=O)(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356304745 DQQSABCVPVZWAZ-FQBWVUSXSA-N 420.579 0.527 0 1 HCAF Cc1ccc([C@H](C)CC[C@H](O)C(C)(C)O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356608715 GNRGJBLYUILFKU-KXELVHFCSA-N 414.495 0.189 0 1 HCAF COc1ccccc1CCNC(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 201446204 LKSAEIWJBJDULX-UHFFFAOYSA-N 403.464 0.420 0 3 HCAF NC(=O)[C@@H](CCCCNC(=O)c1cccc(O)c1O)N[C@H](O)c1cccc(O)c1O 4097133 LZSMHTJEEPNOOD-ZUOKHONESA-N 419.434 0.544 0 1 HCAF biogenic O=C(CCc1ccccc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14652612 NLGUKXQDDTZCDG-DARKYYSBSA-N 420.414 0.092 0 1 HCAF endogenous,in-man CO[C@H]1[CH][C@@H]2CC[C@H](NC(C)=O)[C@@H]3[CH]C(=O)[C@H](CO)[CH][CH][C@@H]3[C@H]2[C@@H](OC)[C@H]1OC 238747452 ZRPRYXJZLXQPAJ-CDGBWRITSA-N 407.507 0.817 0 1 HCAF CCN1C[C@@]2(COC)CC[C@@H](O)[C@]34[C@H]5C[C@@H]6[C@H](O)[C@H]5[C@@](O)(C[C@H]6OC)[C@H](C[C@@H]23)[C@H]14 255262087 RBSZCNOWHDHRFZ-BTBAWXFBSA-N 407.551 0.877 0 1 HCAF Cn1ccnc1CNCC1(COc2ccc(S(C)(=O)=O)cc2)C[C@H](O)[C@@H](O)C1 2356289814 ADSVYGBKWUOUIZ-IRXDYDNUSA-N 409.508 0.494 0 1 HCAF COc1cc2c(oc3cccc(O)c32)c(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356378959 DAOOAXHBKMQZRM-YDYQUNTCSA-N 422.386 0.488 0 1 HCAF O=C(CN1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O)N[C@H]1CC(=O)O[C@@H]1O 26665203 XQIVIUQUULFOSU-DOXZYTNZSA-N 419.434 0.044 0 1 HCAF O=C(CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)N[C@H]1CCCCNC1=O 82084765 DQOVUMKCMLZIGB-LBPRGKRZSA-N 400.391 0.585 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)cc(O)c12 257476706 LRTHDKCJFOCZMF-NWTRHVOFSA-N 418.354 0.395 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12 2356564913 IRHAYEHCEVRWSB-VLQCVTHLSA-N 416.382 0.344 0 1 HCAF CNc1nc(Cl)nc2c1ncn2C[C@@H](COP(=O)(O)O)OP(=O)(O)O 13864029 QXDZYHBVTDYNBU-YFKPBYRVSA-N 417.639 0.109 0 1 HCAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 95902169 YLZXNIXKCHRFQK-GXLIZGDTSA-N 420.462 0.515 0 1 HCAF COc1cccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1 95904957 QXHKKNWAKGQHAM-ZCNNSNEGSA-N 418.490 0.929 0 1 HCAF COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1 95906897 UPNRBJUYILMSJP-KBAYOESNSA-N 410.492 0.717 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)c(O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)c(O)c12 2356370175 YOGXDNZBJWULIM-SQIBXOBRSA-N 418.354 0.007 0 1 HCAF O=C(NCc1ccco1)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1363833 VHXIDBLWAKPOJY-CQSZACIVSA-N 416.463 0.972 0 3 HCAF CCOC(=O)CCNC(=O)C1=CN2CCN(Cc3c(C)noc3C)C(=O)N=C2O1 206016677 DAWRAVZJNVCOHB-UHFFFAOYSA-N 405.411 0.826 0 3 HCAF O=C(c1ccccc1)c1ccc2cccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2n1 16957838 RVKGLPXTBFFCSC-SSCXBUAASA-N 411.410 0.645 0 1 HCAF C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](CN)C(=O)Nc1ccccc1 27425911 GGFSYPJCMRNMQX-AYOQOUSVSA-N 411.506 0.533 0 1 HCAF C[C@@H](Cc1ccccc1)Nc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998059 AFGIPPYXJOHAOE-QHOAOGIMSA-N 400.439 0.063 0 1 HCAF CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1 95600449 AAWTXHFHTWZHGZ-KBMXLJTQSA-N 424.516 0.342 0 1 HCAF C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1 95675565 NQVHKOMHSOOYQX-MTFMMBMASA-N 417.506 0.387 0 1 HCAF COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@H]2CO)c1 95906896 UPNRBJUYILMSJP-SZMVWBNQSA-N 410.492 0.717 0 1 HCAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](F)CO 96270218 OEZQRTUGLYPVGI-STQMWFEESA-N 414.455 0.736 0 1 HCAF O=C(/C=C\c1ccc(O)cc1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CCCC[C@@H]1O 238761825 ZTMPDTJBTNGZJH-MFFUECIKSA-N 424.446 0.076 0 1 HCAF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@@]2(C)C[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356365755 RJQDFJDKGRYNMG-FSSHSSLOSA-N 424.446 0.425 0 1 HCAF COC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1cccc(C)c1 206065424 UUXQUVVULKRINE-IAAVTCLWSA-N 418.471 0.682 0 3 HCAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1COc1ccc(Br)cc1 28363162 QKTFJRNIONZQQC-BFHYXJOUSA-N 413.224 0.519 0 1 HCAF NC(=O)CCNC(=O)C1=C[C@H](Oc2cc(F)ccc2Br)[C@@H](O)[C@H](O)C1 34257148 HOYPSFHQAFDCMU-ZLDLUXBVSA-N 417.231 0.379 0 1 HCAF biogenic Nc1nc(OCCc2cccc(Cl)c2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49015908 MBGQRXQQNDVPAT-GDLHICMESA-N 421.841 0.295 0 1 HCAF N[C@H]1[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@H](O)[C@@H]1O 96095341 PFLXIUOIVYGOQQ-LXOGICJWSA-N 407.648 0.729 0 1 HCAF in-vitro C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238761041 BLRVOJKFYCRLAO-NMYJMKFJSA-N 414.495 0.506 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3Cc4ccccc4C3)[C@@H](O)[C@@H]2O1)N1CCOCC1 2356290496 VDASVVJLELRVTA-JIWOIOHBSA-N 402.491 0.278 0 1 HCAF COc1cc(OC)c(C(=O)c2cc(O)cc(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 2356447623 YDJOKBLAUVIQLH-HUYLIWGRSA-N 422.386 0.164 0 1 HCAF CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2C1 2356784618 PIQFOZLNKMTTKG-QFYYWJAFSA-N 402.528 0.939 0 1 HCAF c1coc(CSc2nnnn2[C@@H]2CO[C@@H]3[C@@H](OCCN4CCOCC4)CO[C@H]32)c1 2356815915 CWWCSPJTEWFCFX-LTIDMASMSA-N 423.495 0.615 0 1 HCAF CN1[C@H]2CCN(Cc3ccc(F)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CC[C@H](O)C1 2356841043 NEELYFHJKIOKGM-XODKDNOYSA-N 418.513 0.572 0 1 HCAF Cc1cc2c(cc1C)-n1nnnc1[C@@H](N1CCN(CC(=O)NC(C)C)CC1)C(=O)N2 95599321 WRYWNIRTPDPEPA-GOSISDBHSA-N 412.498 0.415 0 3 HCAF O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 4436848 VBUYEURFMCTYHV-LPTDTENNSA-N 421.453 0.234 0 1 HCAF Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br 13520189 NOYGCWVGNBCIJK-UHFFFAOYSA-N 414.288 0.331 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c3c(cc(O)c12)O[C@]1(C3)O[C@H](CO)[C@@H](O)[C@@H]1O 14657676 DIURSMXCAHQJJE-FRTACKCFSA-N 414.366 0.615 0 1 HCAF biogenic COc1ccc(-n2c(C)nc3ccc(N[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)cc3c2=O)cc1 17261486 UVCFNLLVVXNROX-ZGXWSNOMSA-N 413.430 0.554 0 1 HCAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)n3cc(-c4cccs4)nc3[nH]c21 45284135 RRYIJKZXMUDWGQ-ZGCAUMFFSA-N 403.420 0.102 0 1 HCAF CN[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 253637439 IUVJRJZBHWZHOY-QVAFBQAKSA-N 420.462 0.269 0 1 HCAF CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)c1[nH]cnc1C(=O)NCCCCCN 36378355 DPQPFBYMTKOSIF-AWEZNQCLSA-N 424.546 0.838 0 3 HCAF CCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1OC(=O)CCC 5781623 YIUKEUOPPDSJFT-FDKDBAQKSA-N 404.366 0.966 0 1 HCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1cccc(Cl)c1 13743473 HFFMNAAMSQGMGV-YAMOITTJSA-N 404.814 0.111 0 1 HCAF Cc1nc(NCc2ccccc2)cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1 114582594 QTZLNXWGBLDJFY-DTDBQYNISA-N 423.495 0.139 0 1 HCAF Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1 150287428 MEVSCUGONDYNJE-NHYWBVRUSA-N 409.429 0.712 0 1 HCAF Cc1cc(C(=O)N[C@@H]2C[C@H](COc3ccc(S(C)(=O)=O)cc3)[C@@H](O)[C@@H]2O)no1 2356382222 RFPWKMPAIPHPJB-MDNXKNQGSA-N 410.448 0.306 0 1 HCAF Cc1cccnc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3nccn3C)O[C@H]2[C@@H]1O 2356425784 SBEJAJCUMZWSIW-MOVVGCITSA-N 415.494 0.205 0 1 HCAF CCOC(=O)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1 29401580 IINBFHGHOGPLHP-QAPCUYQASA-N 404.444 0.921 0 1 HCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O 48998055 OLDGJQBBZSQQPX-QCUYGVNKSA-N 414.422 0.334 0 1 HCAF NCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82210256 HRPTWFAGKNSFJX-KRWDZBQOSA-N 420.473 0.950 0 1 HCAF O=c1cc(-c2ccccc2)oc2cccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c12 85851929 KCTFPBYBZISAEX-YNWKUBOOSA-N 400.383 0.639 0 1 HCAF in-man O=C(C[C@H]1C=C[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCCN1CCCCC1 95678254 VGDFEWNPUKUXSQ-CEXWTWQISA-N 402.495 0.488 0 1 HCAF CCCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](O[P@](C)(=O)O)[C@H]2OC)c1=O 96904213 SAOJGNFIJDGXSC-XNIJJKJLSA-N 416.371 0.762 0 1 HCAF C[C@@H]1C(=O)O[C@H]2C[C@@]3(C)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@H](C)[C@H]3C[C@H]21 2356436728 XVGMYRALTIXNHP-LTMDOYLXSA-N 414.495 0.195 0 1 HCAF O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3COc4cc(O)ccc4C3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356702828 VIKIIYUHWNDRNI-IYAJOTLGSA-N 418.398 0.382 0 1 HCAF CCN(C(=O)CCCN)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 39106729 QFRRTEPYMMHUBB-ONGXEEELSA-N 409.555 0.590 0 1 HCAF OC[C@H]1O[C@H]2C=C[C@H]3O[C@@H]4[C@@H](C[C@@H]3O[C@@H]2CC=C[C@@H]1O)O[C@H]1CC=CCO[C@@H]1[C@H]4O 53683162 VDRIXSJOPKVWKM-DJKPALJCSA-N 422.474 0.008 0 1 HCAF in-vivo CCO[P@@](=O)(N[C@@H](C)C(=O)OC)OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 195031343 HYTJYHVLZKVORZ-OOXSRYGESA-N 417.355 0.611 0 1 HCAF CCOC(=O)c1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 587223156 VXTYVGPFIODMHV-JQWIXIFHSA-N 406.395 0.564 0 1 HCAF OC[C@H]1O[C@H](Oc2cc(O)cc3c2CC[C@@H](c2ccc(O)cc2)O3)[C@@H](O)[C@H](O)[C@H]1O 2356433538 MAEFWACDGZOODA-ADWMHYPASA-N 420.414 0.343 0 1 HCAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O[C@H]2CCCC[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O 2356490934 ZTMPDTJBTNGZJH-GVTHINQKSA-N 424.446 0.076 0 1 HCAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCNCC4)[C@@H](O)[C@H]3O2)cc1 2356510273 SGADKCKVHGBUBR-XUJOWKJQSA-N 419.522 0.329 0 1 HCAF CC[C@@H](COc1nnnc2ccccc12)NC(=O)C1CCN(S(C)(=O)=O)CC1 6747014 BTUJODZHJHEAHP-AWEZNQCLSA-N 407.496 0.970 0 1 HCAF CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H](O)[C@@]1(O)[C@@H](C[C@@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 27985003 NXCYBYJXCJWMRY-RAPVWJSTSA-N 412.523 0.739 0 1 HCAF CCOP(=O)(Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O)OCC 28339700 CITYJNQDZXBSLC-CJIMWGSBSA-N 417.359 0.421 0 1 HCAF Cc1cc(O)c(C(=O)CCc2ccoc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 28384009 VAVAYLQBNLAMRO-XIKSMUEASA-N 408.403 0.288 0 1 HCAF CC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 59226057 LJOVHZLRVDCBHP-ZDUSSCGKSA-N 410.475 0.793 0 1 HCAF C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@@H]1CCCCNC1=O 82082876 MTESCRPZWZKXBX-WCQYABFASA-N 414.418 0.974 0 1 HCAF CCOC(=O)C1=C(C)N=c2s/c(=C/C(=O)OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 13153764 RQIAIJPJAMXWNM-IDKBZEPQSA-N 416.455 0.932 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c12 14757346 SMAOYVRZZNEFSX-RMPJWLMTSA-N 418.354 0.395 0 1 HCAF endogenous,in-man CC1=C2C(=O)O[C@H](c3ccoc3)[C@@]2(C)C[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356365756 RJQDFJDKGRYNMG-GTUXNNBGSA-N 424.446 0.425 0 1 HCAF CC1=CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@]2(C)[C@@H]1CO 2356418929 ARJSCFJDAYJUKP-JRIRBYOQSA-N 400.512 0.573 0 1 HCAF COC(=O)[C@]1(O)C(=O)[C@@]23C=CCN4CC[C@]5(c6ccc7c(c6N[C@]51CC2)OCO7)[C@H]43 2356780945 HDLTVMFXZCHWIB-WIXLDOGYSA-N 410.426 0.729 0 1 HCAF O[C]1C=CC(=C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C=C1 2356814466 XLSAEJXQLFVCAD-RNVRALISSA-N 403.363 0.571 0 1 HCAF C[C@@H]1O[C@H](OC2=Cc3c(O)cc(O)cc3OC2=C2C=C[C](O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 2356826530 RZCVVGUMLSEBGD-PIPTUKRMSA-N 417.390 0.960 0 1 HCAF O=C(O)CCN1CCS[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 26377414 KBTYPCGPRCMUOD-UONOGXRCSA-N 410.448 0.313 0 1 HCAF CCN[C@@H]1CN(c2nc(N3CCCCC3)nc(N3CCO[C@H](NCC)C3)n2)CCO1 58506802 DAJSDWSITIGNCQ-IRXDYDNUSA-N 420.562 0.406 0 1 HCAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1 95885088 POIMGXBASHJMJR-QXSJWSMHSA-N 410.471 0.959 0 1 HCAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCC1CC1 95886317 FNQQCFRHHZKPJJ-CADBVGFASA-N 403.479 0.747 0 1 HCAF O=C(CCc1ccc(O)cc1)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356426405 XDMZEVSBCIGCMT-VIYGXFRKSA-N 420.414 0.092 0 1 HCAF CSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1 4090445 OXLCLEIXRVPBAI-TYUFSLCMSA-N 403.501 0.034 0 1 HCAF biogenic O=C(CCc1ccccc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 14652615 NLGUKXQDDTZCDG-BVJIBDCISA-N 420.414 0.092 0 1 HCAF endogenous,in-man CO[C@@H]1N([C@H]2C[C@@H](F)[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)I 17214488 ZTVDGQHBVYOWTI-NHJAHIAPSA-N 402.160 0.150 0 1 HCAF O=C(O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCC(=O)O)ccc2c1)C(=O)O 40394234 WQEJAZQQVUSQPP-CQSZACIVSA-N 411.388 0.900 0 1 HCAF O=C1NC[C@H]2c3c(cccc31)CCN2CC(=O)N1CCn2c(nnc2C(F)(F)F)C1 95585794 YQXOWWHJBCAXHI-ZDUSSCGKSA-N 420.395 0.982 0 1 HCAF O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1 95676207 INOAIBAAQYWPCB-FGTMMUONSA-N 422.526 0.881 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO 95678156 IXKFMJFBYVYICU-PMPSAXMXSA-N 409.487 0.555 0 1 HCAF CN(Cc1nc2cc[nH]nc-2n1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 100820029 NUAPZBMBILPAHS-HNNXBMFYSA-N 423.433 0.804 0 1 HCAF O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c12 2356629036 PEDUGBBOJJTYAQ-UHWHQUHESA-N 418.354 0.395 0 1 HCAF O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccccc1)N1CCOCC1 2356847746 OZGWPLXVSWCEDP-WCVJEAGWSA-N 402.411 0.215 0 1 HCAF N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 8517309 TUXSMUAPRSHYDK-CVEARBPZSA-N 405.451 0.229 0 1 HCAF biogenic CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 95676312 ISYSKPLJKWXOBQ-BPQIPLTHSA-N 411.524 0.107 0 1 HCAF OC[C@H]1[C@@H]2C[C@]2(n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O 1857580042 JSPYYYZOBAOTLX-KTCMLSIRSA-N 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400.512 0.405 0 1 HCAF CS(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccccc3)CC[C@H]21 95887937 CRYMYAPOZVNFQJ-XDNAFOTISA-N 412.508 0.262 0 1 HCAF COCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1 95907581 UPVCWZZYHIDEAZ-HYVNUMGLSA-N 400.497 0.335 0 1 HCAF O=C1O[C@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Cc2cccc(O)c21 96085940 VDDNWQMEDCJRQC-ATKPEJNWSA-N 418.398 0.025 0 1 HCAF in-vitro CCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O 100899151 WCEASIFXIDFWHE-JOQAUFNOSA-N 407.551 0.877 0 1 HCAF in-vitro CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(c5nnn(C)n5)C[C@@H]43)c(F)c2)C(=O)O1 101490765 COTFSAZYPNLBKT-MKVSYHDVSA-N 415.429 0.660 0 1 HCAF C/C1=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 255224098 KUHVUICVSVUEDI-XGRPTTSYSA-N 412.479 0.426 0 1 HCAF biogenic COc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(Cc4ccccn4)C3)C2=O)cc1 2356398858 GAICZIZFLVYEEE-AZUAARDMSA-N 422.485 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O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 15058240 IRHAYEHCEVRWSB-BVJIBDCISA-N 416.382 0.344 0 1 HCAF endogenous,in-man O=C(N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]2C1)[C@@H](O)c1ccccc1 25197366 NDPXQPSFYTUDFQ-GTAWCEEGSA-N 423.469 0.643 0 1 HCAF biogenic CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccc4c(c3)OCCO4)[C@@H]2SC1 27406858 XZOXHMAYQQWWMF-AHIWAGSCSA-N 405.432 0.216 0 1 HCAF O=C([C@@H]1C[C@H](N2CCN(c3nnnn3-c3ccccc3)CC2)CN1)N1CCSC1 95561633 SLEYJVVDOYZMHK-IRXDYDNUSA-N 414.539 0.048 0 1 HCAF COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1 95905753 KHTMSPVEUSRPBY-OTWHNJEPSA-N 418.494 0.665 0 1 HCAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO)c1cnccn1 95905948 PPLGVQFSWLGRIF-LESCRADOSA-N 420.491 0.484 0 1 HCAF COc1cc2c(oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc32)c(OC)c1O 145136398 RBAWAVDROAHWEW-UTFAJPOESA-N 422.386 0.488 0 1 HCAF C[C@H]1C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC=C1CC[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356605333 BLRVOJKFYCRLAO-DZEFJSIESA-N 414.495 0.506 0 1 HCAF COc1ccc2c(c1)N(OC)C(=O)[C@@]21C[C@H]2NC[C@@](O)([C@@H](C)O)[C@H]3C[C@H]1OC[C@H]32 2356661776 OYNGPTMOJVLTLS-GTYIEYCPSA-N 404.463 0.350 0 1 HCAF CN(CCO)C(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29465883 ADOZKJIGQGIYKP-SFHVURJKSA-N 418.490 0.924 0 1 HCAF C[S@@](=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@@]3(C)CC=C[C@]4(C)C(=O)O[C@@H]([C@@H]43)[C@H]3O[C@@]231 38797683 JBOCKXJDIJBMIP-QLNKURTRSA-N 408.472 0.633 0 1 HCAF O=C([C@H](CO)N1C(=O)C[C@@H](O)C1=O)N1C=CN(c2cccc(C(F)(F)F)c2)CC1 473127113 ALZFVVYNVRPKFW-UONOGXRCSA-N 413.352 0.306 0 1 HCAF O=C(C=Cc1ccccc1)OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356730781 HEHKQMPTGIUPMG-VLQCVTHLSA-N 402.399 0.835 0 1 HCAF O=C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1 35455223 WPPYDDRXZLFEFL-KQUGKCSNSA-N 418.398 0.225 0 1 HCAF CC(C)C[C@H](NC(=O)C1=C[C@H](Oc2ccc3c(c2)CCC3)[C@H](O)[C@H](O)C1)C(N)=O 36355378 ZBZXFEKASXZNGO-ZGXWSNOMSA-N 402.491 0.991 0 1 HCAF biogenic Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO 95678348 ZKSUBHWMVQQNNI-XHSDSOJGSA-N 409.487 0.486 0 1 HCAF COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@H](CO)O1 95899745 SHBCFUNHSZQMRX-IDVHHABFSA-N 408.451 0.419 0 1 HCAF CC(=O)O[C@H]1CCC(C)(C)[C@H]2C[C@@]3(O)OC[C@@]12[C@@H]1C[C@@H](O)[C@@H]2C[C@@]13[C@@H](O)[C@H]2CO 238750533 HUCFNVNVJZNVQZ-PUIOVMGVSA-N 410.507 0.820 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587218900 JCVMYXFAOWJVGB-WHFBIAKZSA-N 406.292 0.943 0 1 HCAF CO[C@H]1[C@H]2[C@H](O)[C@@]3(C)O[C@@]45C(=C(O)[C@@H](C)C[C@](C)(O)C(=O)[C@H]14)C(=O)O[C@@]25C[C@H]3C 1857754683 HRQVZXBGBCUWQA-VULQRSIUSA-N 408.447 0.643 0 1 HCAF Cn1c(=O)n(Cc2cccnc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857772355 KGZBGKGINUVPDU-UHFFFAOYSA-N 400.460 0.974 0 1 HCAF CN1[C@H](CCC(=O)N2CCOCC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(O)cc1 2356838114 LQHRKTQZSPRDDB-YFVAEKQCSA-N 416.522 0.404 0 1 HCAF COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61947175 BSUSIHFTFGVLFQ-ZYKCCNLVSA-N 406.414 0.424 0 3 HCAF CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)NCCO)C(=O)NCCOC1=O 61948511 HQAKYVLWNSRJMJ-ZYDHHDLOSA-N 412.483 0.459 0 3 HCAF NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(=O)O 13739945 QCCUNYXHINPLNY-ROUUACIJSA-N 411.458 0.792 0 1 HCAF COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1 72187693 URCLFZFPNRQCDJ-XFQLPGMZSA-N 405.369 0.039 0 1 HCAF O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95903724 IBHKVODCZBMBQZ-GBESFXJTSA-N 411.543 0.430 0 1 HCAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 195418327 VBUYEURFMCTYHV-NBJYBMASSA-N 421.453 0.234 0 1 HCAF O=C(CCc1ccccc1)c1c(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 238730931 PDEJQNUGODFPTR-RQUKQETFSA-N 420.414 0.092 0 1 HCAF endogenous,in-man CC(=O)[C@H]1CC[C@@H]2[C@@H]1[C@H](C(C)C)CC[C@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238740385 MMUCMYZIERHHHU-ZMXFBQRYSA-N 400.512 0.859 0 1 HCAF C[S@](=O)C[C@@](C)(O)[C@H]1OC(=O)C=C2[C@]3(C)C=CC[C@@]4(C)C(=O)O[C@H]([C@@H]34)[C@@H]3O[C@]231 238758525 QCDNEALLHMVEII-AFQQRZRKSA-N 408.472 0.633 0 1 HCAF COc1cc(C=Cc2ccc(O)cc2)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356379363 QWNSYPOHQWFMNS-VIYGXFRKSA-N 404.415 0.750 0 1 HCAF Cc1ccc(NC(=O)CSc2nccc(=O)[nH]2)c(S(=O)(=O)N2CCOCC2)c1 8763048 JSPCFAIBHWZYLI-UHFFFAOYSA-N 424.504 0.830 0 3 HCAF O=c1cc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)oc2cc(O)ccc12 13322208 GSZUGBAEBARHAW-SRHPJPHMSA-N 416.382 0.344 0 1 HCAF O=P(O)(O)OC[C@H]1CC[C@@H](COP(=O)(O)O)[C@H](COP(=O)(O)O)C1 26826720 MERVRBSSRJNNIC-CIUDSAMLSA-N 414.177 0.347 0 1 HCAF C/C=C/C=C/C1=Cc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)c(O)c2CO1 238766079 UZKSDYSVVKHBHE-IRVUIYMISA-N 422.430 0.934 0 1 HCAF COc1cc(O)ccc1O[C@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2356396220 FDCBLWHBNWZLPS-GJNTUIEKSA-N 422.386 0.150 0 1 HCAF CCC=CCC=CCC(=O)[C@@H](CCCC(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356597528 KNKZVVULPDJUHA-QXZHPCOKSA-N 416.467 0.298 0 1 HCAF CN(CCc1ccccn1)[C@@H]1[C@H](CNC(=O)Nc2ccsc2)O[C@H](CO)[C@H]1O 2356843594 NNMWNONMXFPNEV-BSDSXHPESA-N 406.508 0.928 0 1 HCAF CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1 28640132 KTHCCJBWKFJHQW-KCXAZCMYSA-N 417.510 0.580 0 1 HCAF COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 36473070 XVAGHKXZEPMARO-BFMVXSJESA-N 422.386 0.150 0 1 HCAF Cc1ccc(S(=O)(=O)CNC(=O)[C@@H]2COC(=O)[C@H](Cc3ccccc3)N2)cc1 40575431 WNIICMSHMKLTGX-ROUUACIJSA-N 402.472 0.969 0 1 HCAF CCN1C[C@]2(COC)CC[C@@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6O 255262090 RBSZCNOWHDHRFZ-YRNFJLKESA-N 407.551 0.877 0 1 HCAF CCN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1)C(=O)c1cnn([C@@H]2CCC(=O)NN2)c1C 618013276 MZEYNPSSNZRBJR-MXASKKJJSA-N 417.514 0.171 0 1 HCAF CC(C)NC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@@H]1O 2356289148 QPRADNBZJPXZBE-VYDRJQSISA-N 409.458 0.825 0 1 HCAF CS(=O)(=O)c1ccc(OC[C@@H]2C[C@H](NC(=O)c3cccnc3)[C@@H](O)[C@H]2O)cc1 2356553328 VYGUYOXWJSXABE-XDKFSHSGSA-N 406.460 0.404 0 1 HCAF CN1[C@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cccs1 2356818917 DXNFUTUVTZLCPU-XFQXTVEOSA-N 420.579 0.885 0 1 HCAF O=C(O)CSCC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Oc1ccccc1 2356837261 LIOAGMHEOQEXSB-BHTHQVBYSA-N 421.435 0.107 0 1 HCAF CN1CCN([C@H]2CN(Cc3cn(Cc4ccc(Cl)cc4)nn3)S(=O)(=O)C2)CC1 96020953 UWHRUABFHQHQJF-SFHVURJKSA-N 424.958 0.741 0 3 HCAF O=c1[nH]cnc2c1ncn2Cc1cn(CCCCC(F)(F)P(=O)(O)O)nn1 84670190 DMJNZKCWQGAPSM-UHFFFAOYSA-N 403.286 0.700 0 1 HCAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1 95886363 UTCINOJCUIPVBV-IDCNUPLLSA-N 412.508 0.463 0 1 HCAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NCC3CC3)O[C@@H](CO)[C@@H]1O2 95901457 YSCGDHRCRJHNHR-FDZBUTDGSA-N 410.492 0.969 0 1 HCAF O=C(O)CSCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 169344247 YNLVFVYGQCLCMH-RHSMWYFYSA-N 422.484 0.786 0 1 HCAF C=c1[nH]/c(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)c(O)c1C(=O)OC 169718711 ZSIYOIRYWQCUQF-LICLKQGHSA-N 423.425 0.902 0 1 HCAF CCn1nc(C)cc1C(=O)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@@H](O)[C@H]1O 2356286740 OMWOWNXVZUMADP-JQERWDHBSA-N 415.494 0.451 0 1 HCAF COc1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@H](O)[C@H]2N2CCc3ccccc3C2)cc1 2356298966 NEXMFVRBXMYCTE-LRSLUSHPSA-N 412.486 0.973 0 1 HCAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2cccs2)O[C@H](CO)[C@H]1O 2356300315 GZDMUJKFZZEISG-BURFUSLBSA-N 412.533 0.648 0 1 HCAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3cc(OC)c(OC)cc32)[C@H]1O 2356379384 RMSGORLEEWKYAR-ZBRFXRBCSA-N 406.439 0.788 0 1 HCAF COc1cc(CCc2cccc(O)c2)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356487657 HOPMWZPRWYIPRP-TXVWBRJLSA-N 406.431 0.365 0 1 HCAF COc1ccc(/C=C/c2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2)cc1 1319825 MFMQRDLLSRLUJY-MYBUSQPWSA-N 404.415 0.750 0 1 HCAF O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1 13558207 DKUVOIUBCISXDG-VELGLUOQSA-N 420.414 0.827 0 1 HCAF CO[C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]21 26158468 QDWPCBQFTXMMFC-AAEUAGOBSA-N 404.857 0.177 0 1 HCAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCC1)N1CCOCC1 95881008 NPXMLHZXSVMZNU-PZBISTMVSA-N 401.507 0.861 0 1 HCAF C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H]1CCc2ccccc21 96904231 MIKZAGHFFRORSE-UAOJZALGSA-N 424.501 0.687 0 1 HCAF N[C@@H]1[C@@H](C(=O)CSc2nnc(N3CCCC3)n2C2CC2)C(=O)NC(=O)N1C1CC1 210943461 DJNFTCOQUQLTRS-KGLIPLIRSA-N 419.511 0.490 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 238738785 KLLCDVSOGLKTDV-IAAKTDFRSA-N 416.382 0.386 0 1 HCAF CO/C(C)=C1\C[C@@]2(OC1=O)[C@@H]1O[C@@H]1[C@@]1(O)[C@H]3C(=O)O[C@H]([C@H]3C(C)(C)O)[C@@H](OC)[C@@]21C 238740821 YHTIANJQSDPRAG-KQADKQLOSA-N 424.446 0.068 0 1 HCAF COC(=O)c1cc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2cc1OC 587219695 LEBZCNRYBRPOFC-VHSXEESVSA-N 422.394 0.182 0 1 HCAF CCCCCCN(CCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O 28821323 ICUIMBXGVKFWGA-DZVNLGKHSA-N 411.561 0.579 0 1 HCAF CCC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95865316 XUVMUSKTWGBXJS-OAHLLOKOSA-N 407.492 0.975 0 1 HCAF COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1 95905179 JHIKCOSDQZJSET-FHWLQOOXSA-N 420.510 0.889 0 1 HCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC[C@@H]4C[C@@H]5C=C[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O 169362340 UWZWUPGFJFBBCG-NANRPCDZSA-N 414.466 0.206 0 1 HCAF COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3C[C@H](OCC(N)=O)C3)c2=O)cn1 261112924 IIFFBBBKGQXRDI-HAQNSBGRSA-N 411.422 0.353 0 1 HCAF COC(=O)c1cc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2cc1OC 587219696 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O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN12)NC1CC1 2356876624 ZMQALNASQSGXBX-ZMSDIMECSA-N 424.498 0.104 0 1 HCAF O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccccc1)N1CCOCC1 25408485 OZGWPLXVSWCEDP-UGUYLWEFSA-N 402.411 0.215 0 1 HCAF biogenic CC(=O)Oc1ccccc1C(=O)OCOC(=O)OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-] 72114677 AXMCZPIRILGBEA-SNVBAGLBSA-N 418.267 0.665 0 1 HCAF COc1cccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1 95904964 QXHKKNWAKGQHAM-XUVXKRRUSA-N 418.490 0.929 0 1 HCAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2c1 586892397 SAVGNWOIPDJUFO-GJZGRUSLSA-N 407.404 0.851 0 1 HCAF C[C@@H]1CCC[C@]2(C1)NC(=O)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C2=O 1857590548 BSXMHLSQAUUGRB-BFUOFWGJSA-N 422.507 0.493 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c([C@H](O)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(O)ccc12 2356432865 OTQBOJJHLNJPTK-DBCWFSNCSA-N 416.382 0.386 0 1 HCAF Cc1cc(CNC(=O)[C@H]2CCC[C@H](NC(=O)c3cncnc3)CN(C)C(=O)C2)no1 2356646753 OHMBJXYLYWEVFC-HOCLYGCPSA-N 414.466 0.836 0 1 HCAF CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1 13490367 YYESFYZVWDKKFF-OLMMMNRUSA-N 403.435 0.975 0 1 HCAF O=C(O)C=C1C=C(C(=O)O)[C@H](C(=O)O)[C@H](c2ccc(O)c(O)c2)[C@]1(O)CC(=O)O 14858883 VJOTYOQIXUAZMO-MPGHIAIKSA-N 408.315 0.124 0 1 HCAF biogenic Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1S(=O)(=O)N1CCSCC1 26021238 OMCXHLSEOVQVPU-UHFFFAOYSA-N 402.885 0.620 0 1 HCAF COc1ccccc1CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49018120 HRLUAXDRSGUESI-ZIGSKRJUSA-N 401.423 0.101 0 1 HCAF O=C(O)CN[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 95558845 MFMOSWNZHDVAFO-HAOCKTTRSA-N 400.475 0.999 0 1 HCAF CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCC1 95602553 GYDSEWGTQZHCTG-FCGDIQPGSA-N 400.560 0.733 0 1 HCAF CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)[P@](=O)(O)C[C@@H](CCc1ccccc1)C(=O)O 1857542358 POXCOSDYRZSAMC-BMFZPTHFSA-N 414.395 0.550 0 1 HCAF C[C@@H]1NC(=O)[C@@H]2Cc3ccccc3N2C(=O)CNC(=O)[C@H]2Cc3ccccc3N2C1=O 2356800768 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TXQVQKCHJOEQDR-PNLZDCPESA-N 423.473 0.947 0 1 HCAF CC(=O)OC[C@H](C)C1=C[C@]2(O)[C@](O)(C1)[C@@]1(C)CC(=O)O[C@@]23[C@H](O)[C@H](C)CC[C@@]13O 2356285925 ZXLMNZQAJGKQBN-GKWUEZOHSA-N 410.463 0.205 0 1 HCAF OC[C@@H]1O[C@@H](n2cnc3c(NC[C@@H]4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 38148984 AICRLGRGWQHSEQ-CAZQRYAXSA-N 411.462 0.970 0 1 HCAF COC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1 45496785 OQRMZSLHTNQGLS-VQSVOGCMSA-N 422.434 0.744 0 1 HCAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CO)[C@H](O)[C@H]2N(C)Cc2ccccc2)cc1 2356300708 MMQXTPWOWIGCNM-WOZUAGRISA-N 420.531 0.895 0 1 HCAF CC(C)=C1CC[C@]2(C)[C@H](O)CC[C@](C)(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2C1 2356504940 KYNBODYQWKUALW-SNDRATFWSA-N 400.512 0.859 0 1 HCAF COC(=O)[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1C(=O)C1CCNCC1 4270702 ZJQYUINBEQFHGS-ZDUSSCGKSA-N 401.510 0.122 0 1 HCAF biogenic N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cccc(Br)c2[nH]1)C(=O)O 587222063 XVZHNOYDEAAWJD-WPRPVWTQSA-N 413.228 0.629 0 1 HCAF NS(=O)(=O)c1cccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c12 587227040 IPNLYXBERVKFAS-UHFFFAOYSA-N 417.447 0.753 0 1 HCAF CC=C1C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC(=O)N3CC[C@H](OC1=O)[C@]23OCC 15204712 UKYFVPPKRWBJRN-KKFOWGLESA-N 409.435 0.056 0 1 HCAF biogenic CC(=O)NC[C@H]1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1 40425385 DUEVBZAFRUYWGS-ZDUSSCGKSA-N 400.432 0.674 0 1 HCAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCN(CCO)CC3)c2c1=O 115626295 WZGOPFMWGLKVHD-UHFFFAOYSA-N 424.505 0.732 0 1 HCAF Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F 253644114 FVMJBLJQHQYJPU-UHFFFAOYSA-N 424.354 0.114 0 1 HCAF CCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2 299846872 SRNNNPJAWRYGLJ-YLAPVJLTSA-N 412.483 0.842 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)O 587218414 JCLZLMYIRCAQJZ-YUMQZZPRSA-N 403.317 0.281 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)O 587224038 XYPSQPOMKPAEKS-ZJUUUORDSA-N 406.395 0.028 0 1 HCAF Cc1cc2c(cc1O)[C@@H]([C@H](O)[C@H](O)[C@H](O)COCc1ccccc1)N[C@H](C(=O)O)C2 963491995 OVVDVWNEQVZLIN-OSTWSGHESA-N 417.458 0.640 0 1 HCAF Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(S(C)(=O)=O)CC1 1772578460 QOEPYORBBSKFRD-UHFFFAOYSA-N 411.451 0.622 0 1 HCAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12 1857741952 QHOZSLCIKHUPSU-VGKBRBPRSA-N 411.495 0.959 0 1 HCAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@@H]1O 2356322305 OSRZCBCOMADDMV-OJVCSNARSA-N 406.479 0.320 0 1 HCAF COc1cc(CCc2cccc(O)c2)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356487658 HOPMWZPRWYIPRP-VIYGXFRKSA-N 406.431 0.365 0 1 HCAF CC1(C)CCc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3ccccc3c2O1 2356867747 WVILKFILAZPSRT-MMIUEUIISA-N 406.431 0.828 0 1 HCAF CCOC(=O)C1=C(C)O[C@H]2O[C@@H](CO)[C@@H](OCc3ccccc3)[C@@H](O)[C@@H]2[S@@]1=O 26381111 KDBBEZMVTNNNFG-RBNYPZGHSA-N 412.460 0.592 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O 39808855 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CC(=O)N[C@@H]1CC[C@H]1N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 1772587911 CSJLQZXBRINXRH-HZPDHXFCSA-N 410.482 0.382 0 1 HCAF O=C(COc1ccccc1)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H]1O 2356574198 QLQCYPZIHCOJJT-UAMLPYHUSA-N 409.446 0.646 0 1 HCAF COc1c2c(cc3cccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c13)C(=O)O[C@H]2C 2356746629 IOCTZWXQJGMMEX-FIRXYBGESA-N 406.387 0.259 0 1 HCAF Nc1nc(NCCc2cccc(Cl)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13834794 MECVXLDATNICBT-LSCFUAHRSA-N 420.857 0.328 0 1 HCAF CC(=O)N[C@@H](CCCNCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O 16051622 QIZZUQLTAZUUFQ-ZDUSSCGKSA-N 405.344 0.164 0 1 HCAF in-vitro CCCCOC(=O)[C@@]1(O)C[C@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](O)[C@H](O)C1 34073195 VMOJOFCRHPIIGU-WELOQLPWSA-N 424.446 0.916 0 1 HCAF O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1 95677958 ZEQYNXCYKJRRAG-QRVBRYPASA-N 423.485 0.189 0 1 HCAF COc1cc(/C=C/C(=O)N2CCN(CC(=O)NC(C)(C)O)CC2)cc(OC)c1OC 238764905 OGZVXWOHKGVXEA-VOTSOKGWSA-N 421.494 0.714 0 1 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O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12 14540794 SCDDLBYJTKWWPR-QZTJIDSGSA-N 400.479 0.988 0 1 HCAF biogenic CC1=CC[C@H]2C(C)(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]2(C)[C@H]1CO 2356418930 ARJSCFJDAYJUKP-NBFSZRMNSA-N 400.512 0.573 0 1 HCAF NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C(=O)O 13491434 SDIXDSUGDXKMNQ-IKGGRYGDSA-N 424.542 0.543 0 1 HCAF CC(C)C[C@H](O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O 31167611 JRBBQBFONOJJCG-ILXRZTDVSA-N 401.504 0.410 0 1 HCAF biogenic O=C(O)CN[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 95558846 MFMOSWNZHDVAFO-MOSLHWROSA-N 400.475 0.999 0 1 HCAF O=C1[C@@H]2[C@@H]([C@H]3CC[C@H]2O3)S(=O)(=O)N1CCCCN1CCN(c2cnccn2)CC1 299811708 UFBYXCWXAORJFA-XYVMCAHJSA-N 421.523 0.097 0 1 HCAF C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]12 2356448229 VEEPYXRCHAGQOU-FHOPLMQGSA-N 414.495 0.195 0 1 HCAF CC(=O)CC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@H](O)[C@@]3(O)OC2 2356613379 JIJFHTDFMJZANE-YJHROIJGSA-N 422.518 0.805 0 1 HCAF COc1cc(OC[C@@H]2O[C@H](O)[C@H](O)[C@H]2O)cc2cc3c(c(O)c12)C(=O)C[C@](C)(O)C3 2356800226 PVMMTUYZJSQCBM-UBFQGWSASA-N 420.414 0.252 0 1 HCAF CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(C)=O 61947154 SYJIYDVIPHCYRU-KYFSNAEOSA-N 401.463 0.212 0 3 HCAF C[C@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1 95676462 VZQKOZAJNGTVKC-IJXRJRJASA-N 419.522 0.611 0 3 HCAF CC(=O)N1CCN(C(=O)Cc2ccc([S@@](C)=O)cc2)[C@@H](CN2CC[C@@H](O)C2)C1 26285945 ARTQJVJUAAGJGI-IYFHLELXSA-N 407.536 0.092 0 1 HCAF NC(=O)CNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29463899 XBFPOQDIEJUZGL-MRXNPFEDSA-N 417.462 0.075 0 1 HCAF NC/C=C(\CCCCCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 33821178 SUUGLGYBZXSJAA-GNKSEPFMSA-N 423.543 0.123 0 1 HCAF in-vivo Cc1ccc(S(=O)(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 34374937 FIZCAYKMVNIDRH-DWIMDKOCSA-N 417.447 0.324 0 1 HCAF CNc1ccnc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 38156775 MQQDCUQFISLLSX-KXUCPTDWSA-N 424.243 0.348 0 1 HCAF O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCc1ccc(O)cc1)c1ccc(O)cc1 38232014 GEEMIHRZTIPPGJ-GQUPQBGVSA-N 420.414 0.322 0 1 HCAF biogenic,in-vitro O=C([C@@H]1C[C@H](N2CCN(c3nc4ccncc4o3)CC2)CN1)N1CCC(F)(F)C1 40897818 LPIKRWDLQQKMQT-ZFWWWQNUSA-N 406.437 0.943 0 1 HCAF O=C(C[C@H]1C=C[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)NCCN1CCCCC1 95678265 VGDFEWNPUKUXSQ-QYZOEREBSA-N 402.495 0.488 0 1 HCAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1 95884766 NUQLFHMRZBUOFG-HCXYKTFWSA-N 403.479 0.634 0 1 HCAF CC(=O)N1CCN([C@]23O[C@@]4(N5CCN(C(C)=O)CC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)CC1 245204483 CEAFPVZMJUEATR-DLGRKMKESA-N 412.534 0.125 0 1 HCAF COc1ccc(CN2CC3(C2)C(=O)N(Cc2cccnc2)C(=O)[C@@H]2C[C@H](O)CN23)cc1 2356290347 QHYFGUNAADTSNK-ICSRJNTNSA-N 422.485 0.649 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12 2356315836 MTJBJCRARIQVEC-MFKWGIFDSA-N 418.354 0.007 0 1 HCAF CCCCOC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(OC)c2)C1 2356552570 VMOJOFCRHPIIGU-RWCSOYMTSA-N 424.446 0.916 0 1 HCAF COC(=O)C1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(C(C)=O)nn2)CC1 2356843001 NASDYEGQKAUUMG-GVDBMIGSSA-N 403.483 0.603 0 1 HCAF CC(=O)c1c(C)c(Cl)c2cccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2c1O 13306816 HEPVWAFOECZRTB-QWJXWIJWSA-N 412.822 0.889 0 1 HCAF in-man O=C1N=C(Nc2cccc(C(F)(F)F)c2)N=C2[C@@H]1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1 169321115 IBJFGVYDLOGAQY-LOWDOPEQSA-N 411.340 0.593 0 1 HCAF O=c1nc(-n2nc3cc2Oc2ccc(F)cc2-3)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 587876232 PUPBYKRHFDBAFU-ISWURRPUSA-N 402.338 -0.048 0 1 HCAF O=c1cc(-c2ccccc2)oc2cccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12 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963510949 RCJQVCKVXGLBLL-XOBRGWDASA-N 401.419 0.717 0 1 HCAF CN1[C@H](CCC(=O)N2CC[C@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(F)cc1 2356841040 NEELYFHJKIOKGM-HDAAZOAOSA-N 418.513 0.572 0 1 HCAF N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(NC(=O)c3ccc(N)cc3)C2=O)cc1 27327555 YFJNPGWGDSJKFD-QGZVFWFLSA-N 424.461 0.132 0 1 HCAF CN[C@@H]1CC(=O)O[C@@H]1[C@@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 28007510 IUVJRJZBHWZHOY-UPCNGNSLSA-N 420.462 0.269 0 1 HCAF CCC(=O)OC[C@H](CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)[C@@H](C)CC 29489947 IRJIWBAVRFMPCZ-OBJOEFQTSA-N 422.486 0.990 0 1 HCAF O=C(NCCN1CCCC1)[C@H]1N[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]2[C@@H]1CO 95598840 QEIMHPNGETZQGL-MPJJRAAHSA-N 422.529 0.979 0 1 HCAF O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1 95906236 AKINIVRTVCZZOC-AABGKKOBSA-N 419.522 0.092 0 1 HCAF Nc1nc2c3ccc(C(=O)NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 116238709 HBVANFYJAUIBIX-UHFFFAOYSA-N 406.402 0.901 0 1 HCAF O=C(CCc1ccc(O)cc1)c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 143024603 XDMZEVSBCIGCMT-YMQHIKHWSA-N 420.414 0.092 0 1 HCAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(O)nc(S)nc3[nH]2)[C@H](C)O)cc1 586937834 UTJJBQZDHNPNRE-OIBJUYFYSA-N 411.465 0.756 0 1 HCAF COCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O 4099827 PEPRRWNCHSIUTF-UHFFFAOYSA-N 422.507 0.580 0 3 HCAF COC(=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1S(=O)(=O)c1cccs1 4270720 JCCTWKLNBQVBCE-ZDUSSCGKSA-N 401.510 0.122 0 1 HCAF biogenic CCCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O 34090820 CHTPAAJPQLLWES-UHFFFAOYSA-N 413.409 0.892 0 1 HCAF C[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)[C@@H]12 72112744 UZECQPVPNMMVFK-WFXMFSGNSA-N 404.444 0.540 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO 95908231 BTLHSRCDNJLGMU-OWCLPIDISA-N 411.503 0.779 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2cc(C[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)ccc12 253639614 IDGIRSPKNOMELI-ITEKTMBMSA-N 414.410 0.551 0 1 HCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@H]1O)Nc1ccc(F)cc1 2356289985 FUALWGRNVDLTKB-SMYFESCOSA-N 423.441 0.482 0 1 HCAF CC(C)NC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(N(C)C)cc3)CN21 15707397 MNYMWQRABFOKKF-UHOSZYNNSA-N 415.538 0.729 0 1 HCAF biogenic C[C@H](O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15967806 QWTFHQXHNZCQBF-JCURWCKSSA-N 411.414 0.424 0 1 HCAF biogenic CC(C)NC(=O)CN1CCN(CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1 28523689 JSNMFWYSSQTDDD-IBGZPJMESA-N 413.522 0.518 0 1 HCAF O=C(C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 95678240 KXCVLZMSFBFHGZ-FGTMMUONSA-N 402.426 0.961 0 1 HCAF CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1 95886370 UTCINOJCUIPVBV-XYVMCAHJSA-N 412.508 0.463 0 1 HCAF COc1nc(NC(=O)NS(=O)(=O)c2ccoc2COCCF)nc(OC)n1 103196120 DVFCMQLMFIXMSB-UHFFFAOYSA-N 405.364 0.478 0 1 HCAF COc1cc([C@H](c2c(O)n[nH]c2C)C2C(=O)NC(=O)NC2=O)cc(OC)c1OC 1857632327 AVKJCABNCSCNHO-GFCCVEGCSA-N 404.379 0.564 0 1 HCAF 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CN1[C@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1 2356748654 OJSFVCQNKIRYHT-OGWOLHLISA-N 416.551 0.941 0 1 HCAF CN(CCc1ccccn1)[C@@H]1[C@H](CNC(=O)Nc2ccsc2)O[C@@H](CO)[C@H]1O 2356843596 NNMWNONMXFPNEV-WNRNVDISSA-N 406.508 0.928 0 1 HCAF NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(N)=O 13685275 BKGCBDDJXQMCCB-ROUUACIJSA-N 414.510 0.169 0 1 HCAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C 33969314 MMOKXTJGXOSGKS-VGWMRTNUSA-N 410.515 0.177 0 1 HCAF C[C@@](CS(C)(=O)=O)(NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C(N)=O 146347166 JONIPRHLQFCBNV-HNNXBMFYSA-N 423.413 0.919 0 1 HCAF Cc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@H]1O 2356292879 ATKFCRJTWGFGSM-DGYCAGFBSA-N 414.506 0.810 0 1 HCAF O=C(N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]2C1)[C@@H](O)c1ccccc1 2356312291 NDPXQPSFYTUDFQ-MDNKFWRPSA-N 423.469 0.643 0 1 HCAF CC(C)NC(=O)N(C)C[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C 61946332 NAXYJFNCLMAYPS-LZLYRXPVSA-N 424.546 0.852 0 3 HCAF CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1 22935657 GSKKTVRKSSHNPM-UHFFFAOYSA-N 415.562 0.976 0 1 HCAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1 95886832 XCSHMSNLVXPSCE-WTGUMLROSA-N 418.490 0.685 0 1 HCAF NS(=O)(=O)OC[C@@H]1C[C@@H](Oc2cc(N3CCc4ccccc4C3)ncn2)C[C@@H]1O 114584021 LZUWCPYBCCUJFZ-BBWFWOEESA-N 420.491 0.778 0 1 HCAF C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O 2356340985 CMGNFZOBTUAATO-SNRMKQJTSA-N 422.485 0.076 0 1 HCAF CC[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(CC(=O)OC)c2=O)N1 82207825 DKUXBDXIIYGNFK-CYBMUJFWSA-N 402.407 0.697 0 1 HCAF COC(=O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1 96173913 WZWBKRSGHGHVDE-SFFUCWETSA-N 424.837 0.022 0 1 HCAF CC1=COC(=O)c2c(cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2O)C1 200053374 QOCKFMQPBNURLC-GUTCHGCDSA-N 418.398 0.341 0 1 HCAF COc1ccc(/C=C\c2cc(O)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1 257481851 MFMQRDLLSRLUJY-CFZCYBNISA-N 404.415 0.750 0 1 HCAF endogenous,in-man O=C1[C@@H]2C[C@H](O)CN2C2(CN(C3CCOCC3)C2)C(=O)N1Cc1cccc(Cl)c1 2356297968 HHTINMWSMGKDPH-ROUUACIJSA-N 419.909 0.877 0 1 HCAF Cc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@@H](O)C2)N3C)cc1 2356301152 WJJSCFFHBOBARN-GPQLQYNLSA-N 414.550 0.742 0 1 HCAF O=C1N(CCCCN2CCN(c3ncccn3)CC2)S(=O)(=O)NC12CCCCC2 25982703 CQOSHXSBROKKPI-UHFFFAOYSA-N 422.555 0.758 0 1 HCAF COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@H]1O5 26397098 VYGVQURMYFVOPO-SZKKWSEGSA-N 414.458 0.390 0 1 HCAF CC(C)C[C@H](NC(=O)[C@H](O)[C@@H]1OC(=O)C[C@H]1N)[C@@H]1Cc2cccc(O)c2C(=O)O1 40525649 HVZSDRPOEPOHHS-NSRXFMLGSA-N 406.435 0.008 0 1 HCAF biogenic N[C@@H](CC(=O)N1CCS[C@H]1C(=O)NCC(=O)O)Cc1cc(F)c(F)cc1F 66066553 YUBFYXVNUWPQFT-ABKXIKBNSA-N 405.398 0.466 0 1 HCAF O=C(C[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCCN1CCCCC1 95907661 ZDQYZIANHXUQAI-GUDVDZBRSA-N 404.511 0.712 0 1 HCAF CNC(=O)c1nn(C)cc1NC(=O)c1nc([C@@H]2CCOC2)cnc1Nc1cncnc1 148292953 HRGADFIADGRJRW-LLVKDONJSA-N 423.437 0.860 0 1 HCAF NS(=O)(=O)c1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1 587227751 VRAPYSMTXJEIHB-UHFFFAOYSA-N 417.447 0.753 0 1 HCAF COc1ccc(CCc2cc(O)c(C)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1 2356734344 IELQQKDOYFODON-TWGBQZSLSA-N 420.458 0.673 0 1 HCAF CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN)C(=O)c1nc2ccccc2s1 27303606 IHGGDRVQVRBNNE-SNPRPXQTSA-N 404.492 0.684 0 1 HCAF COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCN4CCOCC4)ccc3c2=O)cc1 28641677 QZQRQYQHDXDKGY-UHFFFAOYSA-N 424.457 0.750 0 1 HCAF COC(=O)COc1ccc(C(=O)NCCNC[C@@H](O)COc2ccccc2)cc1 29473961 OGTNFQZTNKHBPH-QGZVFWFLSA-N 402.447 0.998 0 1 HCAF CN1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)CC[C@@H]21 95887143 KYYMAGJDIHMERU-MXEMCNAFSA-N 403.523 0.964 0 1 HCAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1 95905115 ZJCOWQMANCQCMD-FHWLQOOXSA-N 405.495 0.582 0 1 HCAF NC(=O)c1ccc(N2CC[C@](N)(CNC(=O)c3ccc(F)cc3O)C2)c2cncnc12 147617441 BVKFFJKEBCXLMH-NRFANRHFSA-N 424.436 0.911 0 1 HCAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)c1 586932308 MBVUNEOZVYJBEX-UHFFFAOYSA-N 411.465 0.226 0 1 HCAF COc1ccc([C@]2(O)[C@H](O)[C@H]3O[C@]2(OC)C(=O)[C@@]3(O)c2ccc(OC)cc2)cc1 1857643994 JXZNGXLFMMDPFT-YCXYWVQESA-N 402.399 0.464 0 1 HCAF CC(=O)N[C@@H](CCCCNC(=S)NCCC(=O)O)C(=O)Nc1cccc(O)c1 1857765619 VMPSCDQHMYODPT-HNNXBMFYSA-N 410.496 0.945 0 1 HCAF COCCNC(=O)[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)OCO3)CN(C)C(=O)C1 2356318537 ZUFUSXKTHKXFBU-ZBFHGGJFSA-N 419.478 0.925 0 1 HCAF O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c21 2356695135 VFPGPPMQCHGMCT-DRSBFNANSA-N 418.398 0.277 0 1 HCAF COc1c2c(cc3cccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c13)C(=O)O[C@@H]2C 2356746632 IOCTZWXQJGMMEX-WNRIYBSZSA-N 406.387 0.259 0 1 HCAF COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cnn(C)c2)cc1OC 13594402 XKUQOPXOBJRPED-INIZCTEOSA-N 401.467 0.444 0 3 HCAF Cc1ccc(CN2CCN(C3CCN(S(=O)(=O)N(C)C)CC3)C(=O)C2=O)cc1 8599843 HEEGVRUJRPFFQA-UHFFFAOYSA-N 408.524 0.437 0 1 HCAF N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCCC(=O)O)C(=O)O 29567880 QLVGMERIDWMEBM-KBPBESRZSA-N 411.480 0.188 0 1 HCAF COc1cc(/C=C/c2ccc(O)cc2)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 40412545 QWNSYPOHQWFMNS-DXKBKAGUSA-N 404.415 0.750 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO 95905496 QKJIXQBKLPFZFO-OWCLPIDISA-N 407.471 0.262 0 1 HCAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(O)nncc4[nH]3)cc2)CC1 586956703 GGVNMLSGDWABPS-UHFFFAOYSA-N 402.436 0.578 0 1 HCAF Cc1c(O)c(C)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C(=O)c2ccccc2)c1O 2356449312 IEUBXMQAQISLES-QJVNPNEYSA-N 420.414 0.124 0 1 HCAF Cc1c(O[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)occc1=O 14491518 JRUMXTPQUYPUHC-IVQPFPLTSA-N 418.398 0.391 0 1 HCAF endogenous,in-man C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)[C@H]12 35075653 UZECQPVPNMMVFK-JEWRLFTDSA-N 404.444 0.540 0 1 HCAF Nc1ncnc2c1ncn2[C@H]1O[C@H](C=C(Br)Br)[C@@H](O)[C@H]1O 48999995 OMVJOQTWOUXKJW-QIDLLAIKSA-N 421.049 0.659 0 1 HCAF O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCOCC1 95676209 INOAIBAAQYWPCB-BZSNNMDCSA-N 422.526 0.881 0 1 HCAF O=C(CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2 103261929 BNUGFTIAABBIQD-UHFFFAOYSA-N 419.415 0.487 0 1 HCAF CO[C@H](C)C(=O)Nc1ccc(F)c([C@]23COC[C@H]2S(=O)(=O)C(C)(C)C(N)=N3)c1 217089369 HDZXDROMEIJJHI-MAZCYNQFSA-N 413.471 0.957 0 1 HCAF O=C(O)[C@H](O)[C@@H](Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1O)C(=O)O 14708535 DGJSSBCAHRQASY-NVXWUHKLSA-N 418.310 0.854 0 1 HCAF endogenous,in-man O=c1cc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)c2)oc2ccccc12 15058195 MFAATNHOXKDGNK-HGJUEJDCSA-N 416.382 0.344 0 1 HCAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 34576289 FTCASOKOHIRYPL-LCQUXIAOSA-N 412.479 0.260 0 1 HCAF CN(CC(=O)OCCN(CCN)CCO)C(=O)c1csc(-c2ccccc2)n1 82073654 AKYHFTBEQVMDOW-UHFFFAOYSA-N 406.508 0.678 0 1 HCAF NCCCCCCC(=O)NCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 169321648 JZXZBODNPSGNNY-GYFISPQKSA-N 422.588 0.105 0 1 HCAF N[C@H](Cc1ccc(O)cc1)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1 13478067 ZQYIOOZQRCSYHC-WBVHZDCISA-N 402.455 0.064 0 3 HCAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccc4cccnc34)CO[C@@H]12 25228748 WUTDATHRAOZPOB-IXKJSCDLSA-N 407.448 0.794 0 1 HCAF biogenic OC[C@@H]1O[C@@H](n2cnc3c(NCC4=CCCc5ccccc54)ncnc32)[C@@H](O)[C@@H]1O 25995479 BEPRQXGEYGEJMG-CQSHLORDSA-N 409.446 0.880 0 1 HCAF CC(=O)Oc1ccccc1C(=O)OCOC(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-] 72114676 AXMCZPIRILGBEA-JTQLQIEISA-N 418.267 0.665 0 1 HCAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCCc3ccccc3)nc(N)nc21 72126183 HBBYBAAOYAAEFG-KJMSJTNLSA-N 400.439 0.065 0 1 HCAF CCOC(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C 95818329 LAJDOZVBLFDPKV-VYDXJSESSA-N 411.503 0.891 0 1 HCAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1 95885090 POIMGXBASHJMJR-XUWVNRHRSA-N 410.471 0.959 0 1 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CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@H]1CCC(=O)N1)[C@@H]1Cc2cccc(O)c2C(=O)O1 2356716107 CCOHPHRFRLRTHQ-JNGUWMMZSA-N 420.462 0.005 0 1 HCAF O[C]1C=CC(=C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C1 2356814463 XLSAEJXQLFVCAD-DEYWJSPQSA-N 403.363 0.571 0 1 HCAF CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccccc3)N2C)CC1 2356816299 CZUIWGIRQMCZDX-SJBKTWHCSA-N 413.566 0.614 0 1 HCAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)NC(C)C)CN12 2356830956 JKLSXAUPBOSAQL-VVLHAWIVSA-N 409.531 0.053 0 1 HCAF CCOC(=O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@H]1CCN1CCC[C@H]1C(N)=O 2356846477 OOIIPCQOMOUIOQ-KSZLIROESA-N 424.542 0.670 0 1 HCAF O=C1C[C@@H](c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)Oc2cc(O)ccc21 12654549 DEMKZLAVQYISIA-KTGXUMABSA-N 418.398 0.277 0 1 HCAF endogenous,in-man CN1CC[S@@](=O)C[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 14979243 YFHIBEFFNZPZNU-QYSRSOONSA-N 408.455 0.290 0 1 HCAF O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF 28259437 ICZYJVWRVTWGKY-STQMWFEESA-N 412.370 0.644 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 59586039 RFVWKLNLIWVJRR-SLHNCBLASA-N 418.354 0.049 0 1 HCAF biogenic,in-vitro CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NCC3CCNCC3)n2)c1 84635764 UCJDFWBCXROCMH-UHFFFAOYSA-N 404.496 0.827 0 1 HCAF in-vitro NS(=O)(=O)CCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O 169710975 NVTXSFHVPLWKLR-UHFFFAOYSA-N 402.432 0.169 0 1 HCAF Cc1c(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)occc1=O 197417983 JRUMXTPQUYPUHC-WPQZBVJZSA-N 418.398 0.391 0 1 HCAF COc1ccc(CCn2cc(C(=O)NCCNC(=N)N)nn2)cc1Br 653782600 QYWCIXRRWMOXEU-UHFFFAOYSA-N 410.276 0.505 0 1 HCAF Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@@H](O)COCc1ccccc1 13115935 BGKLKBKVZRCUJW-LLVKDONJSA-N 409.240 0.764 0 3 HCAF CCN(CC)C(=O)[C@H]1CCCN(C(=O)CCn2nnnc2CN2CCOCC2)C1 36383510 LERLRJBHQACBHE-INIZCTEOSA-N 407.519 0.002 0 3 HCAF Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NC[C@@H]4CCCO4)cc3)nc2n(C)c1=O 12406632 RTGACEKQEJWTAB-AWEZNQCLSA-N 413.434 0.301 0 1 HCAF COC(=O)Cn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82210539 RJRSAUGQEOFFER-HNNXBMFYSA-N 421.413 0.845 0 1 HCAF CC(C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1cc2c(ccc3ccc(=O)oc32)o1 86033615 RGKKEFIQHJTNIY-BMBOTXNISA-N 406.387 0.591 0 1 HCAF in-man O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95903721 IBHKVODCZBMBQZ-CEXWTWQISA-N 411.543 0.430 0 1 HCAF C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccccc1)O[C@@H]1C[C@@H](C(=O)O)C[C@H](O)[C@]1(O)C2=O 136966551 XUYMFMZUGFKHAN-KOPZUPMOSA-N 420.414 0.519 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)nc2[nH]1 587220783 UDBJEBRBYXECGO-HTRCEHHLSA-N 414.216 0.545 0 1 HCAF COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CNCCN1C(=O)NC1CCCCC1 2356288172 XKYQZCSPHBUONW-QZTJIDSGSA-N 417.510 0.598 0 1 HCAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCC(=O)O)C(=O)[C@@]31C 8489596 CEPBBEZNDKFOTF-CFMSYZGJSA-N 414.418 0.801 0 1 HCAF biogenic CC(C)C[C@H](NC(=O)[C@H](O)[C@@H]1OC(=O)C[C@@H]1N)[C@@H]1Cc2cccc(O)c2C(=O)O1 14417882 HVZSDRPOEPOHHS-QHEVRDBASA-N 406.435 0.008 0 1 HCAF biogenic O=c1c(-c2ccc(O)cc2)coc2cc(C[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12 27417177 IDGIRSPKNOMELI-MKJVIKKCSA-N 414.410 0.551 0 1 HCAF CCOP(=O)(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O)OCC 28339693 CITYJNQDZXBSLC-NZQZLILVSA-N 417.359 0.421 0 1 HCAF O=c1c(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2ccccc12 35328270 XUDNWQSXPROHLK-OKRWTYQPSA-N 400.383 0.639 0 1 HCAF in-vitro COc1ccc(/C=C\c2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1O 238789395 GKAJCVFOJGXVIA-RQVLXQFJSA-N 420.414 0.456 0 1 HCAF CC(=O)O[C@H]1[C@H](OC(C)=O)C=C[C@H](OCCO)[C@@]1(O)COC(=O)c1ccccc1 2356537306 NUDRMMUDHLPHOD-LXZJYRNTSA-N 408.403 0.385 0 1 HCAF COC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(C(C)=O)c(C(C)=O)c2)C1 2356691145 YVEPWSQLAFZXEG-NZGUISNBSA-N 420.414 0.437 0 1 HCAF N=C(N)c1ccc(N2C(=O)NC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1 13560404 RMYCOIJZFBFFLU-UHFFFAOYSA-N 402.411 0.046 0 1 HCAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 14413067 GHKWPHRULCFTBB-VNNQNFERSA-N 408.403 0.244 0 1 HCAF endogenous,in-man NC(=O)CNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC[C@H]1CCCN1 28104563 APVUSQHRYHPYSS-MSOLQXFVSA-N 419.526 0.395 0 1 HCAF C/C1=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 116460789 OWPORVMZZJAHEF-SDZZKDGYSA-N 412.479 0.426 0 1 HCAF OC[C@H]1C[C@@H](N=c2[nH]c(N=c3cc[nH]cc3)ncc2-c2nccs2)[C@H](O)[C@@H]1O 473107750 KJJQPXFQMUMBIH-QZKOUSHUSA-N 400.464 0.097 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)ncc2[nH]1 587217460 CSDYMBPUBCTRSD-RNFRBKRXSA-N 414.216 0.545 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccnc(Br)c2[nH]1)C(=O)O 587221521 VVAKWQRXXKMYFG-XPUUQOCRSA-N 414.216 0.024 0 1 HCAF CCN(C[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)C(=O)c1cnn([C@H]2CCC(=O)NN2)c1C 618013275 MZEYNPSSNZRBJR-IWCQGFGOSA-N 417.514 0.171 0 1 HCAF OC[C@H]1O[C@H](n2cnc3c(NC4C5C[C@H]6C[C@@H](C5)C[C@@H]4C6)ncnc32)[C@H](O)[C@@H]1O 1857621807 LTMFYRVKSAPKOI-WUHAICGSSA-N 401.467 0.674 0 1 HCAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@H](Oc2ccc(O)cc2)O[C@H](CO)[C@H](O)[C@H]1O 2356745996 LSVVFMCBUROKKK-KPACCLEDSA-N 418.398 0.541 0 1 HCAF Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCCN(C)C)cc1CC2 20510530 MFZAMDJCROHOOL-UHFFFAOYSA-N 415.494 0.700 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2cc(C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12 27417191 IDGIRSPKNOMELI-ISMARYCFSA-N 414.410 0.551 0 1 HCAF Nc1nc(SCc2ccccc2F)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 29059353 FOMRUUMKBLLKDC-XNIJJKJLSA-N 407.427 0.451 0 1 HCAF Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)n([C@@H](Cc2ccccc2)C(N)=O)c1=O 64708195 LODGVFYESDKNRB-HNNXBMFYSA-N 400.822 0.620 0 1 HCAF O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC3CCC3)c2)c(=O)[nH]1 116097357 CPVJBPAGGWUXBK-UHFFFAOYSA-N 423.491 0.952 0 1 HCAF COCc1cn(C[C@@H]2C[C@H](NC(=O)Nc3ccc4c(c3)OCCO4)[C@@H](O)[C@H]2O)nn1 2356419564 WXUWJCAMJGPJEC-GWLOYZTESA-N 419.438 0.128 0 1 HCAF COc1cc(O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356638230 WFZWIUICZSVPTC-IHEQNBGGSA-N 422.386 0.150 0 1 HCAF Cc1cc(C=Cc2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)ccc1O 2356659592 KGDJCWYBXUULEZ-TXVWBRJLSA-N 404.415 0.755 0 1 HCAF C[C@H](N[C@H](C(=O)O)[C@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 13590069 VIHKIBSMMVVAFW-ORQFMDKSSA-N 417.462 0.798 0 1 HCAF NC(=O)C1=C(O)[C@H](N)[C@H]2Cc3cc4c(Cl)ccc(O)c4c(O)c3C(=O)[C@@]2(O)C1=O 14418134 ORPHLHVBPFDTGQ-DXUBKRDASA-N 418.789 0.198 0 1 HCAF biogenic CCCN1C(=O)[C@H]2[C@@H](CCN2C(=O)COCC(=O)O)N(Cc2cccs2)C1=O 25410154 XMNKBWUHWQSFEM-CZUORRHYSA-N 409.464 0.993 0 1 HCAF biogenic O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)C1CCCC1)N1CCOCC1 95865672 MLFXHOQOYLLNQF-YAJHFMINSA-N 415.490 0.388 0 1 HCAF CC(=O)O[C@@H]1[C@@H](CSCCF)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1OC(C)=O 96903677 KHNLBMHSXHCJLP-XNIJJKJLSA-N 413.431 0.872 0 1 HCAF CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](N2C(=O)C(=O)c3ccccc32)[C@@H]1OC(C)=O 105504670 RPCHJXYHOXHSLC-XZKMEQPCSA-N 405.359 0.367 0 1 HCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O)Nc1cccs1 2356369766 ZMQUYAGOUGQXHI-XRQSXFTLSA-N 411.480 0.404 0 1 HCAF COc1ccc(/C=C\c2cc(O)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1O 34173091 GKAJCVFOJGXVIA-CFZCYBNISA-N 420.414 0.456 0 1 HCAF C=CCNC(=O)N[C@@H]1CCN(C(=O)CSC)[C@H]1C(=O)N[C@H](C(=O)OC)C(C)C 36353046 NFWCDVGLUNIJEI-VHDGCEQUSA-N 414.528 0.118 0 1 HCAF biogenic O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 59761830 LRTHDKCJFOCZMF-UHLZMATOSA-N 418.354 0.395 0 1 HCAF O=C(CCc1ccccc1)c1c(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1O 85773127 PDEJQNUGODFPTR-KTIPNOMGSA-N 420.414 0.092 0 1 HCAF in-man Nc1nc(O[C@H]2CC[C@@H]3CCCC[C@@H]3C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 95564298 JJPNRROKYQTWDX-BBYQXYBISA-N 419.482 0.758 0 1 HCAF O=P(O)(O)O[C@@H]1[C@H](O)[C@@H](Oc2ccc(-c3ccccc3)cc2)O[C@H](CO)[C@H]1O 205872505 FMSCPJOLGMFJSC-ZBRFXRBCSA-N 412.331 0.649 0 1 HCAF COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(C[C@H](O)CO)cc2OC)ccc1O 238772504 BTLCLDUGJQOENR-KPOBHBOGSA-N 424.446 0.787 0 1 HCAF C[C@@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587523901 IIHARWPRVUWWME-IKVWTGGYSA-N 402.447 0.917 0 1 HCAF CC(=O)N[C@@H]([C@H]1NCCc2cc(-c3ccccc3)ccc21)[C@@H](O)[C@@H](O)[C@H](O)CO 962665368 KFQQALSKFQFFBN-LLVBAIKDSA-N 400.475 0.120 0 1 HCAF O=C(O)c1c(O)cccc1C=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356753031 NHIDPRPJJPJNAB-FSZSSBBTSA-N 418.398 0.440 0 1 HCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccc(-n3cccn3)cc2)[C@@H](O)[C@H]1O 61947296 JGRFICSVTDXIJO-WVSUBDOOSA-N 422.449 0.003 0 3 HCAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(N)=O)cc3O)nc2n(CCC)c1=O 27658081 KMGFLGAECJIANY-UHFFFAOYSA-N 401.423 0.943 0 1 HCAF CCCCCn1c(=O)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCCC)c1=O 49110913 OJYWZHYTEZNOMD-ZIGSKRJUSA-N 424.498 0.352 0 1 HCAF N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1 144354306 OJLOAPPEYJCQFX-ZDUSSCGKSA-N 417.374 0.760 0 1 HCAF CNC(=O)c1c(NC(=O)c2nc([C@@H]3CCOC3)cnc2Nc2cncnc2)cnn1C 169701780 RSBKLGMFVRXKKC-LLVKDONJSA-N 423.437 0.860 0 1 HCAF CC1(C)[C@H]2CC[C@@H](CNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]1C2 195415275 SGYZFLIRXVUROQ-OAXCLTTPSA-N 403.483 0.922 0 1 HCAF CO[C@H]1CCN(c2nc3ccc(NC(=O)c4c(C(=O)N5CCC5)cnn4C)cn3n2)C1 204949157 FDCFLHBZMUHIJO-AWEZNQCLSA-N 424.465 0.786 0 1 HCAF CC1(C)[C@H]2CC[C@]3(C)[C@H]([C@@H]21)[C@@](C)(O)CC[C@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356632050 CZHMUNBSEZSORM-WRVOIILBSA-N 400.512 0.405 0 1 HCAF NCCCC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)[C@H]1NCC[C@H]1C(=O)O 2356700522 RRGFVWJOFGHRCK-XDNAFOTISA-N 405.495 0.791 0 1 HCAF CC(C)[C@@H](NC(=O)Cn1cccc(NC(=O)CC(=O)O)c1=O)C(=O)C(F)(F)F 13738572 SXZMFPKBFNRWAT-CYBMUJFWSA-N 405.329 0.534 0 1 HCAF NC1=NC(=O)/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)N1 14513685 ZITKTAJHKVYGTC-ZZXKWVIFSA-N 403.034 0.829 0 1 HCAF C[C@@H](Cc1ccccc1)Nc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36272669 AFGIPPYXJOHAOE-HLHAVSFDSA-N 400.439 0.063 0 1 HCAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)S(C)(=O)=O 95834892 CXRPMIYDJFSMOS-CKEIUWERSA-N 413.540 0.864 0 1 HCAF CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1 95886366 UTCINOJCUIPVBV-MXSMSXNCSA-N 412.508 0.463 0 1 HCAF NS(=O)(=O)c1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1 103269618 SOBXFHOGOUIEGF-UHFFFAOYSA-N 411.490 0.892 0 1 HCAF COc1ccc(C=Cc2cc(O)cc(O)c2)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356460881 NMZBFHDKUAVGLR-TXVWBRJLSA-N 420.414 0.456 0 1 HCAF Cc1cc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)c3cncnc3)CN(C)C(=O)C2)no1 2356646752 OHMBJXYLYWEVFC-GOEBONIOSA-N 414.466 0.836 0 1 HCAF Cc1cn([C@@H](CO)O[C@@H](CO)CN(O)C2C3CC4CC(C3)CC2C4)c(=O)[nH]c1=O 5850589 NFEIVXOYPNOTID-RFIAZXKJSA-N 409.483 0.229 0 1 HCAF COC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(C(C)=O)nn2)CC1 8635776 NASDYEGQKAUUMG-BBWFWOEESA-N 403.483 0.603 0 1 HCAF biogenic OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3)[C@@H](O)[C@@H](O)[C@@H]1O 15058140 AAHNTCWRJBNODQ-KTGXUMABSA-N 404.415 0.637 0 1 HCAF OC[C@@H]1O[C@H](n2cnc3c(NCC4=CCCc5ccccc54)ncnc32)[C@@H](O)[C@@H]1O 25995496 BEPRQXGEYGEJMG-DKXUYOFUSA-N 409.446 0.880 0 1 HCAF C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1CCC[C@H]1O 27620028 FKBPLMFJLRVOCX-OKRLFCMUSA-N 423.462 0.031 0 1 HCAF Nc1nc(NCCCc2ccccc2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49031480 OMPRXQDJELSUCC-DRRHNWJESA-N 400.439 0.065 0 1 HCAF O=S(=O)(O)Oc1cc(O)cc(Oc2c(O)cc(OS(=O)(=O)O)cc2O)c1 238747832 OGYAVCJCGCNNOQ-UHFFFAOYSA-N 410.334 0.959 0 1 HCAF O=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 254136503 SJYHJXZPLFBDGQ-QFWLNOCVSA-N 410.251 0.343 0 1 HCAF CCCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12 26506073 SBUNCFLCJFJJKM-DZGCQCFKSA-N 403.453 0.537 0 1 HCAF CC1(C)S[C@@H]2[C@@H](NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@H]1C(=O)O 2356709483 GPMSLJIYNWBYEL-SLEUVZQESA-N 416.415 0.573 0 1 HCAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@H](CCN3CC3CC3)N2C)CC1 2356875946 ZUHGTJJNSLJMSI-WSTZPKSXSA-N 420.554 0.461 0 1 HCAF COc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c(OC)c1 201463010 LOVMHMQBUVIDGS-UHFFFAOYSA-N 420.491 0.726 0 3 HCAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 59776731 CNNUKFIXGVQJSF-CQQLTZKSSA-N 418.398 0.925 0 1 HCAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3CC3CCCC3)O2)CC1 95794511 PCHCHSVECZAROD-MXEMCNAFSA-N 409.571 0.950 0 1 HCAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1 95906128 KCFSZEIQZPXMEW-JQHSSLGASA-N 418.475 0.146 0 1 HCAF CC(=O)N1CCN(c2nccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1 96168758 FHAXXAGFUYIJCX-UHFFFAOYSA-N 421.461 0.925 0 1 HCAF O=c1cc(-c2ccccc2)oc2cccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12 257461705 KCTFPBYBZISAEX-RQUKQETFSA-N 400.383 0.639 0 1 HCAF endogenous,in-man CC1=CC[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)C(C)=CC[C@@H]2[C@@H](C1)OC(=O)[C@@H]2C 2356287129 COGPQHPZNUXKCA-ZVXMOXKWSA-N 412.479 0.426 0 1 HCAF CC(=O)CC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CCC[C@](C)(CO)[C@H]1[C@@H](O)[C@@]3(O)OC2 2356582907 BWHHPELUFIBVLL-DOFDJMJQSA-N 422.518 0.806 0 1 HCAF COCCNC(=O)[C@@H]1O[C@H](CCN2CCN(c3ccccc3OC)CC2)CC[C@@H]1O 2356828047 IRQQKWGSHJFQNK-HFSMHLIXSA-N 421.538 0.878 0 1 HCAF CN(C)CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]12 2356837840 LNRCHHHTFGTJLD-LEOABGAYSA-N 412.943 0.191 0 1 HCAF CN1CCN([C@H]2CN(Cc3cn(Cc4ccccc4F)nn3)S(=O)(=O)C2)CC1 95603712 JNCKGCVYPJOSCJ-KRWDZBQOSA-N 408.503 0.227 0 3 HCAF O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 15058242 IRHAYEHCEVRWSB-TZMRYXNNSA-N 416.382 0.344 0 1 HCAF endogenous,in-man COc1cc(C)cc(OC)c1OC(=O)[C@H](CC(=O)N1CCOCC1)N1CCOCC1 40465499 DQWOFVFJLGDAKN-INIZCTEOSA-N 422.478 0.867 0 1 HCAF Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2oc(=O)c3c(c12)O[C@@H](C)C3(C)C 84633714 DJIFKQZSWFBCCE-NRQWSEGZSA-N 422.430 0.339 0 1 HCAF CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@@](C)(O)[C@@H]4C[C@@H](O)C(C)(C)[C@@]4(O)[C@@H](O)C[C@]13C[C@@]2(C)O 195484091 NXCYBYJXCJWMRY-WELDCKEHSA-N 412.523 0.739 0 1 HCAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3cc(OC)c(OC)cc32)[C@@H]1O 2356379385 RMSGORLEEWKYAR-ZKXLYKBJSA-N 406.439 0.788 0 1 HCAF O=C(CCc1ccccc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 2356487121 PDEJQNUGODFPTR-KPACCLEDSA-N 420.414 0.092 0 1 HCAF CCOC(=O)C1(C(=O)OCC)C[C@]23OCCC(=O)[C@H]2[C@H]2C(=O)OC(C)(C)O[C@]23C1 1653590 LLBFYSCXKPMJSH-USEHDAJUSA-N 410.419 0.915 0 1 HCAF O=C(CN1CCCN(C(=O)CNC(=O)c2ccco2)CC1)NCCc1ccccc1 45259807 OUMZVOHVPHKSJZ-UHFFFAOYSA-N 412.490 0.903 0 1 HCAF O=c1nc(N[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 49019952 AMGMDPCLHVPPRU-MRKJCOGFSA-N 419.482 0.502 0 1 HCAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1 95886368 UTCINOJCUIPVBV-AHCXZYCDSA-N 412.508 0.463 0 1 HCAF Cn1c(-c2ccccc2)nc2c(N[C@H]3C[C@H](O)[C@H](COS(N)(=O)=O)C3)ncnc21 114584084 SNLWVTPZHUQJPU-MJBXVCDLSA-N 418.479 0.802 0 1 HCAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)cc3O2)cc1 257397622 CNNUKFIXGVQJSF-NHUSPQTBSA-N 418.398 0.925 0 1 HCAF endogenous,in-man CC(C)(O)c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COC3)cc1 1857578150 IAOOIOSKSIPSBX-UHFFFAOYSA-N 402.403 0.674 0 1 HCAF COc1cc(O)c(C(=O)c2cc(O)cc(O)c2)c(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c1 2356384668 VVKKQSDJJPISRJ-VTLDCILESA-N 422.386 0.249 0 1 HCAF C[C@H](C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1 2356434092 DWRHBEOTOFQYBP-DLYVAJLRSA-N 416.426 0.364 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 39830865 WTMZXOPHTIVFCP-QEWYBTABSA-N 407.467 0.522 0 1 HCAF in-vitro COc1cc2nc(NC[C@H](O)CO)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130697 VIHMYNAMGGIUDQ-AAEUAGOBSA-N 405.455 0.493 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)O 203709671 PBLYJNWLOXWSSP-ITWBUVANSA-N 407.511 0.674 0 1 HCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@@H]1O)NC1CCCCC1 2356295373 VAJZDXLTNYXUOR-WCWVYFQPSA-N 411.499 0.153 0 1 HCAF COc1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N2CCc3ccccc3C2)cc1 2356298965 NEXMFVRBXMYCTE-LNRXMEIDSA-N 412.486 0.973 0 1 HCAF CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)[C@@H](CO)NC(=O)[C@@]12C 61948812 FGMWQEFXLOJLFJ-ZLNQZCDKSA-N 408.838 0.661 0 3 HCAF Cc1noc(C)c1S(=O)(=O)Oc1ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc1 45373473 FJNXQONCHSNAMO-GFCCVEGCSA-N 412.376 0.256 0 1 HCAF C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N[C@H]1CCCCNC1=O 82082880 MTESCRPZWZKXBX-AAEUAGOBSA-N 414.418 0.974 0 1 HCAF COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@H]2CO)c1 95906892 UPNRBJUYILMSJP-JQHSSLGASA-N 410.492 0.717 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO 95908232 BTLHSRCDNJLGMU-OAGGEKHMSA-N 411.503 0.779 0 1 HCAF O=c1[nH]c(=O)n(OCCO)c(Sc2ccccc2)c1I 103189054 AGUXPTHZAIQNKO-UHFFFAOYSA-N 406.201 0.713 0 1 HCAF O=C(O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1/C=C/c1ccccc1 107433855 UPCRMPLOWXXPFK-XZNCQINMSA-N 418.398 0.440 0 1 HCAF C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)[C@@H]12 169314467 UZECQPVPNMMVFK-OLMMMNRUSA-N 404.444 0.540 0 1 HCAF N[C@@H](CN1C=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)C1)C(=O)O 587581092 GCQUSZXKSJLNNX-GTXQTCRKSA-N 410.382 0.903 0 1 HCAF CCOC(=O)[C@H](C)NP1(=O)OCC(OCn2cnc3c(O)nc(N)nc32)CO1 1772570958 RECGCCKEHXFUHZ-GWRRVAQASA-N 416.331 0.153 0 1 HCAF O=C(O)[C@H]1O[C@H](Oc2ccc3c(c2)OC[C@@H](c2ccc(O)cc2)C3)[C@@H](O)[C@H](O)[C@H]1O 2356560600 XDPLKWRSVXUQBN-RWXYAFOCSA-N 418.398 0.382 0 1 HCAF CSCC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)O 2356596688 NLDXSXDCNZIQCN-GVDBMIGSSA-N 424.567 0.493 0 1 HCAF C[C@H]1C(CN2C(=O)c3ccccc3S2(=O)=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 27735636 DUVVZUAAYCDWBG-NYHSCFHFSA-N 406.416 0.027 0 1 HCAF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O 39831789 PRONOHBTMLNXCZ-BZSNNMDCSA-N 422.526 0.491 0 1 HCAF biogenic O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccn2)O1)NC1CCC1 95886530 PBSPTXLCKNYIOO-PBWTXFEYSA-N 403.479 0.890 0 1 HCAF COc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2356396221 FDCBLWHBNWZLPS-IHEQNBGGSA-N 422.386 0.150 0 1 HCAF COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H]2CO)c1 95794846 KHTMSPVEUSRPBY-GUDVDZBRSA-N 418.494 0.665 0 1 HCAF Cn1cc(NC(=O)c2cnn3ccc(=N[C@@H]4CCCC[C@@H]4N)[nH]c23)c(-c2nnco2)n1 473111497 ZXMSQEMNYGSQQI-QWHCGFSZSA-N 422.453 0.869 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cccc(C(F)(F)F)c2[nH]1)C(=O)O 587218614 KDZAMVWRWKJHRS-SCZZXKLOSA-N 402.329 0.886 0 1 HCAF COc1cccc(CN2C[C@H](C(=O)NCCSc3nnnn3C)CCC2=O)c1 12385640 AWUDQOIUJPTVKR-CQSZACIVSA-N 404.496 0.866 0 3 HCAF Nc1nc(NCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13834756 OJGZSJFYPVBLIL-XNIJJKJLSA-N 406.830 0.286 0 1 HCAF CCCCCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCCC(=O)O 29567257 RILVFYFKIDXJNY-OLZOCXBDSA-N 405.517 0.568 0 1 HCAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C 64622689 XIIRQXDXNSJBAV-VLQPXKRTSA-N 418.538 0.406 0 1 HCAF CCCNC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1 95894590 BIVWTSHLSFNMQV-HBFSDRIKSA-N 402.495 0.614 0 1 HCAF N[C@H](CC[P@](=O)(O)[C@@H](O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1)C(=O)O 149040328 ZDPGMBDQVVWLAD-AMIZOPFISA-N 408.325 0.835 0 1 HCAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@@H]3[C@H](O)[C@]21C 504517178 XVSALQNXXRYARZ-LXSRFFQLSA-N 422.566 0.898 0 1 HCAF biogenic CC1(C)O[C@@H]2[C@H]3CC[C@H]4[C@@]56CO[C@@](O1)([C@@H](O)[C@@H]5C(C)(C)CC[C@@H]6O)[C@]42C(=O)[C@@]31CN1 1772615806 ZKBOTWTZUXGMHH-KEYWBMNJSA-N 419.518 0.960 0 1 HCAF CC(=O)c1c(C)c(Cl)c2cccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2c1O 2356470892 HEPVWAFOECZRTB-NNNNRXIBSA-N 412.822 0.889 0 1 HCAF CCCCOC(=O)C[C@@H](CCc1ccccc1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356524553 JJNDFNDBAISVMO-SWYLZYKNSA-N 412.479 0.538 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO 95678349 ZKSUBHWMVQQNNI-OWCLPIDISA-N 409.487 0.486 0 1 HCAF C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)c1ccccc1)O[C@@H]1C[C@H](C(=O)O)C[C@H](O)[C@]1(O)[C@H]2O 2356481278 KFLCJUJGSSUYTA-XKPREJMPSA-N 422.430 0.311 0 1 HCAF O=C(N[C@@H]1C[C@@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)N2C1)c1cccs1 2356855344 RCKWDHRRUPYTFW-RBSFLKMASA-N 406.508 0.058 0 1 HCAF Cc1cnc(C(=O)[C@H](CO)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c12 36401857 KASBSLTUMGOYEE-DMZTUPFXSA-N 416.430 0.412 0 1 HCAF CCCC[C@H]1[C@H]2[C@@H]3C=CC[C@@]2(C)[C@](C)([C@@H]1O)[C@@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 85486927 MLHZRTQIXGULHS-NQDNPJMCSA-N 412.523 0.571 0 1 HCAF biogenic,in-vitro CCC(=O)N1CC2(C1)CN(S(C)(=O)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95864774 KMINQSABSGOPJC-MRXNPFEDSA-N 421.519 0.986 0 1 HCAF Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1S(=O)(=O)N(C)C 139287284 FPEJIUUKXBNUCO-HLNSBACISA-N 417.487 0.991 0 1 HCAF NC(=O)[C@@H]1C[S@](=O)CN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146328990 NZSQPGPPRBJKIG-CFJPQMKISA-N 414.434 0.342 0 1 HCAF NC(=O)CC1(NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)CS(=O)(=O)C1 149249514 VTCPLEHKZNJKRG-UHFFFAOYSA-N 421.397 0.673 0 1 HCAF N[C@H](Cc1nc2cc(Cl)nc(Cl)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587219860 PHVVTLTZKSPECD-RITPCOANSA-N 404.210 0.569 0 1 HCAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2ccc(F)cc2)O[C@@H](CO)[C@H]1O 2356399283 RLNPPXKGXPJOIR-VNTMZGSJSA-N 424.494 0.725 0 1 HCAF NC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccccn3)nn2)CC1 8254333 SKDSQOOJYFGOOM-KSZLIROESA-N 423.521 0.774 0 1 HCAF biogenic O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 34011505 IRHAYEHCEVRWSB-RQXATKFSSA-N 416.382 0.344 0 1 HCAF CCCCn1c(=O)c2c(ncn2[C@H]2O[C@H](OC(C)=O)[C@@H](O)[C@H]2O)n(CCCC)c1=O 49785920 MRTZWLWZFJCUDS-BODMPHMZSA-N 424.454 0.100 0 1 HCAF CCc1ccccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C 95576744 UJEUKGAIKCEPII-UVPIGPOJSA-N 406.479 0.865 0 1 HCAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)C[C@@H](O)CO)CC(=O)O1 169371497 CKIFVVJNXHPBBX-PERQQYHTSA-N 404.525 0.267 0 1 HCAF C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)cc2c1ncn2CS(C)(=O)=O 299818497 AARCMYCIIFVXLZ-LLVKDONJSA-N 403.468 0.698 0 1 HCAF Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCSC[C@@H](N)C(=O)O)cc21 299853469 KUTLFECGZOMGEI-CQSZACIVSA-N 424.523 0.924 0 1 HCAF C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1 1857557358 YDWUWBLWDXOWOG-JTQLQIEISA-N 414.871 0.861 0 1 HCAF CC(C)=C1CC[C@]2(C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@](C)(O)[C@H]2C1 2356389766 GXPDJVACSBSJGX-HLQBOLIWSA-N 400.512 0.859 0 1 HCAF O=C(CCc1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1O 2356498620 DJMBZMARUWEQHB-TWUVWWFLSA-N 420.414 0.134 0 1 HCAF O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ncccn2)CC1 28705179 VVRLXSOOICFMLP-UHFFFAOYSA-N 412.475 0.652 0 1 HCAF CCOc1ccc(Cc2ccc3c(c2)C[C@]2(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 45298541 HVGWIPGYAZVMDB-BDHVOXNPSA-N 402.443 0.781 0 1 HCAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1 95885091 POIMGXBASHJMJR-YHUYYLMFSA-N 410.471 0.959 0 1 HCAF N[C@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)N1CCOCC1 213871163 DPPAPMQOSKTCJI-SNVBAGLBSA-N 421.859 0.197 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)cc(O)c12 257476707 LRTHDKCJFOCZMF-XOTDECHKSA-N 418.354 0.395 0 1 HCAF O=c1nc(O)ccn1COCCO[P@](=O)(O)C(Cl)(Cl)P(=O)(O)O 1857535066 QLVCVPHNXHILCR-UHFFFAOYSA-N 413.043 0.392 0 1 HCAF CC1(C)O[C@H]2O[C@H](Cn3cc(CN4C(=O)C(=O)c5ccccc54)nn3)[C@H](O)[C@H]2O1 1857631155 CVWYYLVPUPJDFW-NOVWEMISSA-N 400.391 0.245 0 1 HCAF CCC(=O)c1ccccc1NC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 49015558 UGBNOISJWRQWPQ-YGTYGHESSA-N 412.406 0.259 0 1 HCAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CNCc3c(Cl)cccc3Cl)[C@@H](O)[C@H]2O)cc1F 66103921 ZDTAWLLTKHWJDW-RGCMKSIDSA-N 420.224 0.392 0 1 HCAF O=C1N=C(Nc2cccc(C(F)(F)F)c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c1ccccc1[C@@]2(O)C[C@H](C(=O)O)n1cnc2ccccc2c1=O 2356807093 WCYXOSYIQMJQDP-RGKJGADRSA-N 420.425 0.965 0 1 HCAF Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)c(O)n3)CC2)cc1 8617377 NBOGDONDMINOOV-UHFFFAOYSA-N 423.520 0.819 0 3 HCAF CCC[C@H]1COc2cc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)ccc21 29465756 BPIZXCNRCFADOU-ZHGLUBFJSA-N 419.474 0.689 0 1 HCAF Nc1nc2c(c(=O)[nH]1)C[C@@H](N(CCP(=O)(O)O)Cc1ccc(C(=O)O)cc1)CN2 66079504 WPVSEMHFLZWSBD-GFCCVEGCSA-N 423.366 0.067 0 1 HCAF CCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1 103197001 YKTCPPOEHRTVEF-UHFFFAOYSA-N 424.439 0.491 0 1 HCAF Cn1nc(-c2nc3c(O)nc(O)nc3[nH]2)c(I)c1C(=O)O 587180218 FGUYXSNXZSCELI-UHFFFAOYSA-N 402.108 0.467 0 1 HCAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@H]1O 2356322306 OSRZCBCOMADDMV-UEUMHJPSSA-N 406.479 0.320 0 1 HCAF C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O 2356340986 CMGNFZOBTUAATO-ZYSHUDEJSA-N 422.485 0.076 0 1 HCAF O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccccc1 95906235 AKINIVRTVCZZOC-VAMGGRTRSA-N 419.522 0.092 0 1 HCAF CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12 96272798 ODQVNQDIPJQJSW-OWQGQXMQSA-N 400.479 0.743 0 1 HCAF CCOC(=O)[C@H]1[C@H](C)O[C@@H]2O[C@@H](CO)[C@@H](OCc3ccccc3)C(=O)[C@@H]2[S@@]1=O 169717431 LXJVNTBYVIKRLV-AFXSZPQCSA-N 412.460 0.326 0 1 HCAF COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)N 203730201 OYPMSXUHRLTJJM-VCVOJJDZSA-N 414.359 0.980 0 1 HCAF O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2cnccc2Cl)[C@H]1O)c1ccccc1 1772604385 WAQJBAWSNDDMDD-MDZRGWNJSA-N 405.838 0.386 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)c(O)c12 2356431455 RFVWKLNLIWVJRR-RMMWZPCPSA-N 418.354 0.049 0 1 HCAF CCOC(=O)[C@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)[C@@H](CO)NC(=O)[C@@]12C 61948814 CYXXXOQDRBTABQ-LPKVGUTLSA-N 404.419 0.016 0 3 HCAF CC(C)(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cc2c(ccc3ccc(=O)oc32)o1 14618590 RGKKEFIQHJTNIY-TVOLIBFISA-N 406.387 0.591 0 1 HCAF endogenous,in-man C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2c(cccc2N(C)C)C1=O 95835316 CXRPMIYDJFSMOS-JKIFEVAISA-N 413.540 0.864 0 1 HCAF COC(=O)CSC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C=C1SCC(=O)OC 96916985 ZOBMWUDUUVWSBK-ZYHUDNBSSA-N 416.477 0.439 0 1 HCAF Oc1nc(O)c(I)c(-c2nc3c(O)nc(S)nc3[nH]2)n1 587183146 RWPZLKCUXBWUGB-UHFFFAOYSA-N 404.149 0.820 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(OC(F)(F)F)cc2[nH]1)C(=O)O 587219343 OEFSQGXPPVBSDE-PSASIEDQSA-N 418.328 0.766 0 1 HCAF CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(C4=CCN(C(=O)CN)CC4)cc3OC[C@@H]12 1772628508 CVBQREVBEIPQNC-WMZOPIPTSA-N 418.425 0.622 0 1 HCAF Cc1cnc(C(=O)[C@H](CO)O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c12 6072058 KASBSLTUMGOYEE-ATDWDLDYSA-N 416.430 0.412 0 1 HCAF in-vitro COc1ccccc1OCCN[C@@H](C)C(=O)N1CCCOc2c1cnn(C)c2=O 26726841 VALIJJBUENOTBI-AWEZNQCLSA-N 402.451 0.962 0 1 HCAF CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1nc(O)[nH]c(=O)c1F)C(=O)O 28005568 FLTQYJWIAYMLJA-UWVGGRQHSA-N 400.407 0.375 0 1 HCAF COc1cc(S(=O)(=O)N2CCCCC2)ccc1-n1cnc2c(=O)[nH]c(N)nc21 28962692 XHLKRPNKRRHFEL-UHFFFAOYSA-N 404.452 0.874 0 1 HCAF CCOC(=O)CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@H]2SC1 29401577 IINBFHGHOGPLHP-MAUKXSAKSA-N 404.444 0.921 0 1 HCAF Nc1nc(NCCc2ccc(Cl)cc2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49109564 XJGXVTFWUWYNIB-GDLHICMESA-N 420.857 0.328 0 1 HCAF Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)[n+](=O)c2ccccc2n1O 221705126 PKVTWUBPHINZRQ-PVXIVEMSSA-O 419.439 0.347 0 1 HCAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NC2CCN(C(C)=O)CC2)n1 2356288639 IHHPLQQSYGNPHA-NMLBUPMWSA-N 406.527 0.166 0 1 HCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 2356333247 PFZXTEDLZHMKIU-CRSSMBPESA-N 416.382 0.605 0 1 HCAF CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O 12405559 XNFVSECWXBIIOU-MOROJQBDSA-N 418.841 0.457 0 1 HCAF O=C(O)c1cn(-c2nccs2)c2nc(N3C[C@@H]4NCCO[C@H]4C3)c(F)cc2c1=O 58563948 ZLQVGMKHHGULTB-STQMWFEESA-N 417.422 0.857 0 1 HCAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1CCc2ccccc2C1)C(C)C 64708215 QHPMUVHXAIFHPN-SAKMYQHLSA-N 402.539 0.914 0 1 HCAF Nc1ncc(-c2cn3cc(C(=O)NC4CCOCC4)nc3c(N3CCOCC3)n2)cn1 68247293 BTFDKNWRSWJHKV-UHFFFAOYSA-N 424.465 0.514 0 1 HCAF O=C(Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](c1ccccc1)CN2)C1CC1 82210047 RFAUGHHQVHJKQT-INIZCTEOSA-N 423.473 0.996 0 1 HCAF COc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 142384369 JTGPFBMJIYJYNZ-CYVIZDSUSA-N 418.381 0.866 0 1 HCAF O=c1c(O)c(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356445604 HSJJASSXKUPKOL-TVFGFNNNSA-N 416.382 0.344 0 1 HCAF O=C(CCC1=NS(=O)(=O)c2cc(Br)cnc2N1)N1CCOCC1 5978571 TYWUJVXESXNUMB-UHFFFAOYSA-N 403.258 0.996 0 1 HCAF CC[C@H](C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O 35801387 FZSSOQWBTYVEQY-YOEHRIQHSA-N 403.483 0.593 0 1 HCAF Cc1ccc(S(=O)(=O)CNC(=O)[C@H]2COC(=O)[C@H](Cc3ccccc3)N2)cc1 40567807 WNIICMSHMKLTGX-ZWKOTPCHSA-N 402.472 0.969 0 1 HCAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2cnccn2)[C@H](CO)O1)NCc1ccccc1F 95676192 BFDDYBZFCVNWOI-KYJSFNMBSA-N 400.410 0.737 0 1 HCAF CN(C)Cc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1 95904539 QPXYBLAGGYOKBH-QRQLOZEOSA-N 423.539 0.617 0 1 HCAF CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O 100266339 MAFISJYAUUZDMK-VSRWALPRSA-N 407.551 0.876 0 1 HCAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)OCO3)cc1 226038982 NCNARYHXWVZSJJ-YRIDSSQKSA-N 418.442 0.838 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12 238742637 HXZYJVOVJIIDRJ-ADAARDCZSA-N 416.382 0.386 0 1 HCAF C[C@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)[C@@H](O)[C@@H](O)[C@@H]1O 238750542 UFCDKWJUYQQRAA-ZBTSWIDASA-N 402.399 0.136 0 1 HCAF COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 238757825 IMOGRRHPBKZLJI-VAYNFOIBSA-N 407.375 0.177 0 1 HCAF COC(=O)[C@H](NC(=O)[C@H]1[C@H](NC(=O)NC(C)C)CCN1C(=O)CSC)C(C)C 6256814 QJCXVVIBAWZJLA-BPLDGKMQSA-N 416.544 0.340 0 1 HCAF biogenic 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59730013 PIJHQWMTZXDYER-SDZDHKAXSA-N 416.382 0.344 0 1 HCAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1 95905113 ZJCOWQMANCQCMD-OTWHNJEPSA-N 405.495 0.582 0 1 HCAF C[C@H](O)[C@H](NC(=O)[C@H](C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)O 209923167 MSXNXYZQFJXAKW-GDLVEWKHSA-N 417.418 0.912 0 1 HCAF O=c1c(O)c(-c2ccccc2)oc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c12 238762182 WJXHRGNRCZVJHO-GIWSLNRASA-N 416.382 0.344 0 1 HCAF O=P(O)(O)OC[C@H]1CC[C@@H](COP(=O)(O)O)C[C@H]1COP(=O)(O)O 26826725 MERVRBSSRJNNIC-HLTSFMKQSA-N 414.177 0.347 0 1 HCAF CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1S(C)(=O)=O 35017620 GPFNPLCMOSSWHU-UHFFFAOYSA-N 424.454 0.528 0 1 HCAF NCCN(CCO)CCOC(=O)CNC(=O)c1csc(Nc2ccccc2)n1 82084828 KDRQCIMTLASZDK-UHFFFAOYSA-N 407.496 0.413 0 1 HCAF COc1cccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)C3CCOCC3)[C@H](CO)O2)c1 95904961 QXHKKNWAKGQHAM-UFYCRDLUSA-N 418.490 0.929 0 1 HCAF CC1(C)C[C@@H](CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)N1[O] 101269011 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CC(=O)Nc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)C[C@H](Cc1ccccc1)N2 82205363 CXWNQSKBWNNVAT-INIZCTEOSA-N 411.462 0.628 0 1 HCAF NC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1 95573832 LMKXBYYGJWCTTQ-UHFFFAOYSA-N 421.465 0.534 0 1 HCAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cccnc2)O1)NCC1CC1 95886312 FNQQCFRHHZKPJJ-MANSERQUSA-N 403.479 0.747 0 1 HCAF OC1=CC[C@H]([C@H]2Oc3cc(O)ccc3C[C@@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)C=C1O 100406532 OLTNTNIHHNDUBI-VNRJQXSUSA-N 408.403 0.424 0 1 HCAF biogenic,in-vitro O=C(NC[C@]1(O)CO[C@H](CNC(=S)Nc2ccccc2)[C@H]1O)c1ccccc1 1857549114 WMSLVQGPSKFTQX-HLIPFELVSA-N 401.488 0.894 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cccc12 2356649580 QMDNJBCDIVVUNM-KQGMHSTHSA-N 400.383 0.681 0 1 HCAF CCCCOC(=O)CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 2356658595 XTIIKSGREOOAOR-XZEJUNMKSA-N 414.451 0.150 0 1 HCAF Cc1cn(C[C@H](O)[C@H](O)COCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O 13558096 MRMOBQAYTTVGBM-UONOGXRCSA-N 408.388 0.584 0 1 HCAF O=C([C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)N1CCN(c2ccccn2)CC1 20510842 UVWJPODSKLFTEZ-QGZVFWFLSA-N 423.539 0.019 0 1 HCAF O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)CF 28259441 ICZYJVWRVTWGKY-QWHCGFSZSA-N 412.370 0.644 0 1 HCAF Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@@H]2[C@H](C)C(=O)N3C=O)cc1 29469977 FWWIMVIJTMFLDF-DKIMLUQUSA-N 419.503 0.752 0 1 HCAF O=C(C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1 95906231 AKINIVRTVCZZOC-ZCNNSNEGSA-N 419.522 0.092 0 1 HCAF NS(=O)(=O)c1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1 169309510 GLACIENDIGECHS-UHFFFAOYSA-N 405.417 0.014 0 1 HCAF CCC(CC)O[C@@H]1C=C(C(=O)O)[C@H](n2cc([C@H](O)CC)nn2)[C@H](N)[C@H]1NC(C)=O 211337802 GXNOHOHWASXQHD-DZVNLGKHSA-N 409.487 0.693 0 1 HCAF Cc1c(O)c(C(=O)c2ccccc2)c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238750327 NFHKLMHDJDJDMB-VIVOITHDSA-N 420.414 0.124 0 1 HCAF CC(=O)O[C@H]1[C@H]2NC(=O)c3cc4c(cc3C2=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4 2356734790 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0.966 0 1 HCAF COc1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@H](C)CN3)cc1 82210925 DRMQAABOMWTWEI-OAHLLOKOSA-N 415.494 0.949 0 1 HCAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(N)nccc4[nH]3)cc2)CC1 586956440 ATJGUFPUZFRYJT-UHFFFAOYSA-N 400.464 1.060 0 1 HCAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)O[C@H]([C@@H](O)CO)C2=O)[C@@H]1c1ccc(F)cc1 587355501 DMXJJYBDYNMOTB-XEQBAVFLSA-N 402.330 0.477 0 1 HCAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NC4CCCC4)[C@@H]32)cc1 2356734590 ZUCAEHCYHURFQU-DFBDCSAJSA-N 405.520 0.927 0 1 HCAF Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3ccccc32)C1 2469206 VBJYLNRAMFHQHY-CQSZACIVSA-N 418.475 0.362 0 1 HCAF C[C@H](O)[C@@H](NC(=O)C1CCN(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)CC1)C(=O)O 35780643 AIMZKWFDCYHWKM-BJOOFOGMSA-N 416.478 0.227 0 1 HCAF biogenic O=c1cc(-c2ccccc2)oc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc12 43465430 IGLUETUHJXMGBD-TXVWBRJLSA-N 400.383 0.639 0 1 HCAF biogenic CCNC(=O)[C@H]1O[C@H](n2cnc3c(N[C@@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49792417 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COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H]2CO)c1 95905754 KHTMSPVEUSRPBY-CEXWTWQISA-N 418.494 0.665 0 1 HCAF COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5 169364193 VYGVQURMYFVOPO-FVJGZLRXSA-N 414.458 0.390 0 1 HCAF CCOC(=O)[C@@H]1[C@@H](C)O[C@@H]2O[C@@H](CO)[C@@H](OCc3ccccc3)C(=O)[C@@H]2[S@@]1=O 169717428 LXJVNTBYVIKRLV-MJKSYTHWSA-N 412.460 0.326 0 1 HCAF CCOC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)[C@H](O)[C@@H]2[S@]1=O 299812005 KDBBEZMVTNNNFG-IKXYYQHVSA-N 412.460 0.592 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccnc(Br)c2[nH]1 587222601 ZGERVOBNCCTYDD-SVRRBLITSA-N 414.216 0.545 0 1 HCAF CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccccn1 2356870111 XNJXQGOBIHWLLL-KCZVDYSFSA-N 422.533 0.946 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 12374720 KYQZWONCHDNPDP-MYGYKHERSA-N 416.382 0.344 0 1 HCAF biogenic,in-vitro 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COc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O 3929454 BUZDGGFWWPZBIN-PQGWJMHFSA-N 419.390 0.311 0 1 HCAF Cc1ccc(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1 29206241 OFBCYWMWPRZPQF-KBPBESRZSA-N 411.480 0.106 0 1 HCAF OC[C@@H]1O[C@@H](n2cnc3c(N[C@H]4CSc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O 36271991 OJEJDINFDFFWFP-PCMNYWQCSA-N 415.475 0.567 0 1 HCAF O=C(CCc1ccccc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O 66262644 XQDFEYKTGPKVCI-VJXVFPJBSA-N 420.414 0.134 0 1 HCAF Cn1c(-c2ccccc2)nc2ncnc(N[C@H]3C[C@H](O)[C@H](COS(N)(=O)=O)C3)c21 114583103 FLMZTLYOGVPHDB-MJBXVCDLSA-N 418.479 0.802 0 1 HCAF COC(=O)[C@]1(O)[C@H](O)[C@@]23C=CCN4CC[C@@]5(c6ccc(OC)c(O)c6N[C@]51CC2)[C@H]43 2356535134 XWCPEWKDCBONQW-LEFDEBKBSA-N 414.458 0.506 0 1 HCAF Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[C@H]3[C@@H]2[C@H](C)C(=O)N3C=O)cc1 29469986 FWWIMVIJTMFLDF-OWLYRPNTSA-N 419.503 0.752 0 1 HCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)[C@H]1O 40423356 WUKVYEJUMZSHDS-KZTGVZKYSA-N 410.862 0.590 0 1 HCAF Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904597 ULZZZJUUNXPIRT-ARFHVFGLSA-N 408.480 0.636 0 1 HCAF O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 195448337 OVMZVMWUKYJJBZ-TVFCKZIOSA-N 417.535 0.742 0 1 HCAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1-c1ccc(O)cc1CC2 210789968 WXLDZLNTPFLWHT-QNDFHXLGSA-N 404.415 0.345 0 1 HCAF C/C1=C\C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)/C(C)=C/[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1 255256929 OWPORVMZZJAHEF-ZJKUGJSSSA-N 412.479 0.426 0 1 HCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)O 587218158 HINNSCFYAZNNDL-RQJHMYQMSA-N 404.210 0.569 0 1 HCAF O=C1c2ccc(O)cc2O[C@]2(C(=O)O[C@H]([C@H](O)CO)[C@H]2O)[C@H]1c1ccc(F)cc1 587356572 KFOMFTWVQFYMHT-MTMYPFOBSA-N 404.346 0.269 0 1 HCAF COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(C[C@@H](O)CO)cc2OC)ccc1O 2356608063 BTLCLDUGJQOENR-XMCHAPAWSA-N 424.446 0.787 0 1 HCAF O=C(CN1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O)N[C@H]1CC(=O)O[C@H]1O 26665198 XQIVIUQUULFOSU-YZVOILCLSA-N 419.434 0.044 0 1 HCAF O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc21 59775376 HJBUYKZTEBZNSH-SZOCEBHJSA-N 418.398 0.277 0 1 HCAF CN1CCN(C(=O)C[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1 95677376 OCHDOPTVTSINTO-JTDSTZFVSA-N 419.478 0.218 0 1 HCAF CCOC(=O)/C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O 584905047 YYPCDXRHVHVVTA-ACBYSDGPSA-N 415.490 0.864 0 1 HCAF in-vitro O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 29319182 KNVVSBFMQVALES-QJPTWQEYSA-N 423.322 0.621 0 1 HCAF O=C(C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1 95907670 NACLGKNIFVCEKZ-QYZOEREBSA-N 405.470 0.842 0 1 HCAF COc1ccc2c(c1)N(OC)C(=O)[C@@]21C[C@@H]2N[C@](CO)([C@H](C)O)[C@@H]3C[C@H]1OC[C@H]23 238738050 GWYGPYIOBSALOZ-WUUNYUDRSA-N 404.463 0.350 0 1 HCAF O=C([C@@H]1SN[C@@H]2C(=O)N(C3CC3)C(=O)N[C@H]21)N1CCN(c2ccc(F)cc2)CC1 618016732 DNUBXQBDJYUUJX-OWCLPIDISA-N 419.482 0.546 0 1 HCAF O=C1NC(=O)[C@H](C[C@@H]2CNC(=O)c3cc(Br)c(Br)n32)N1 13309139 AQVUROCMBWGIRR-XINAWCOVSA-N 406.034 0.896 0 1 HCAF biogenic OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCCc5c(O)cccc54)ncnc32)[C@H](O)[C@@H]1O 13649516 MNJPNTPHBLHSGS-CPJTVBMOSA-N 413.434 0.633 0 1 HCAF CC(=O)N1CCC(C(=O)N2CCN3C(=O)[C@H](Cc4cccs4)NC(=O)[C@@H]3C2)CC1 25416294 SPNOXRMQMRVVEN-IRXDYDNUSA-N 418.519 0.087 0 1 HCAF biogenic CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O 39816930 PRONOHBTMLNXCZ-KURKYZTESA-N 422.526 0.491 0 1 HCAF biogenic C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCN(CCN)CCO 82070426 JYGWEZCQGMZIFF-CQSZACIVSA-N 406.508 0.725 0 1 HCAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CC1 95676883 UXNIMKIHWHNNEY-USXIJHARSA-N 400.472 0.929 0 1 HCAF CC(C)C1=C[C@H]2[C@@](C)(O)CC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)CC1 238738119 JZFDSQNXEBILJB-YNHJZOENSA-N 400.512 0.715 0 1 HCAF COc1ccc2c(c1)CC[C@@H](N)[C@@]21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226027 WZLVJKNGULPZEI-VDVULAQNSA-N 407.474 0.693 0 1 HCAF Cc1oc(=O)c2c(c1C)O[C@]1(C)C(=C2)[C@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@]2(O)[C@@H]1O 2356328174 PWPQJYHPTWIKRG-OHESEBHOSA-N 418.442 0.832 0 1 HCAF Cc1cc(O)c(C(=O)c2c(O)cc(O)cc2C(=O)O)c(O)c1C(=O)OC[C@@H](O)CO 2356787616 BNNXQSFBNPMEGH-VIFPVBQESA-N 422.342 0.257 0 1 HCAF COC(=O)C[C@H](NC(=O)Cn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1)C(=O)OC 61945174 KICPKGBSZHGJTQ-AWEZNQCLSA-N 417.422 0.368 0 3 HCAF COCC(=O)N1CCN2C(=O)[C@@H]3C[C@@H](OCc4ccc(F)cc4)CN3C(=O)[C@@H]2C1 4260227 POKKUIGSWYQLQI-IKGGRYGDSA-N 405.426 0.011 0 1 HCAF biogenic CC(C)C[C@H](NC(=O)COc1cccc2cccnc12)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819189 MAEZMWCQFNXHGN-VFCRVFHLSA-N 415.446 0.895 0 1 HCAF CCN(C)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@@H](NC(=O)/C=C/C(=O)O)CC[C@@]12O 26174290 CULPYDKRKBECBO-VDBHHKBTSA-N 416.474 0.938 0 1 HCAF Cn1ccc(C(=O)NCCCCCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O 26576983 BDRSIPUFLUTNEN-UHFFFAOYSA-N 418.450 0.215 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO 95678155 IXKFMJFBYVYICU-BZUAXINKSA-N 409.487 0.555 0 1 HCAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95886473 VGRBJEXDKRVWRS-ZXFNITATSA-N 421.450 0.693 0 1 HCAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1 95886827 XCSHMSNLVXPSCE-YSTOQKLRSA-N 418.490 0.685 0 1 HCAF O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1 169309399 DKUVOIUBCISXDG-XLBJILASSA-N 420.414 0.827 0 1 HCAF Cc1c(Oc2cnc(C(=O)N[C@@H](CO)CC(F)(F)F)cn2)ccc2c1B(O)OC2 1772589471 QRCKUYJQPBQOOZ-LLVKDONJSA-N 411.145 0.838 0 1 HCAF CS(=O)(=O)c1ccc(OC[C@@]2(CNC(=O)c3cnccn3)C[C@H](O)[C@H](O)C2)cc1 2356300891 VAHRDUSGQLAEQD-IZZQQSIFSA-N 421.475 0.191 0 1 HCAF CC(C)C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C)C1=O 2356469567 SIIRBDOFKDACOK-WBVHZDCISA-N 414.506 0.994 0 1 HCAF Cc1cc(O)c2c(O)c3c(cc2c1)[C@H](O)CC[C@H]3O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356756040 OHDMUIDSLVMJEW-SEUVDQOQSA-N 422.430 0.244 0 1 HCAF COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCOCC1 42878887 SLGNGDDFVGQQPR-UHFFFAOYSA-N 415.450 0.347 0 1 HCAF O=c1cc(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12 59733405 ZUMPYZVELBOZDM-UOWJPWOOSA-N 418.354 0.395 0 1 HCAF COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1 72139633 ZMJKGQUTBTUUJI-JGLNRKDHSA-N 424.833 0.972 0 1 HCAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@@H]1N2 95864541 PLLFEUADGBFQFV-JYBIWHBTSA-N 424.501 0.604 0 1 HCAF CCNC(=O)[C@@H]1O[C@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)[C@@H]1O 169729029 WUKVYEJUMZSHDS-OVZMXSCWSA-N 410.862 0.590 0 1 HCAF C[C@H]1OC(=O)c2ccccc2OC(=O)CCNC(=O)[C@H]1NC(=O)c1ncccc1O 1857755945 SOTSPHPICFJLQF-BZNIZROVSA-N 413.386 0.556 0 1 HCAF CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccccc3)[C@@H]2O)cc1 2356287389 IDYKYELEDDSZNO-CEXWTWQISA-N 404.488 0.738 0 1 HCAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)Nc4nccs4)[C@H]32)cc1 2356831322 JOELWFNLDIKTSW-UXXRCYHCSA-N 420.516 0.964 0 1 HCAF Cc1cn([C@H]2C[C@H](O)[C@@H](/C=C/C(=O)NCc3ccc4c(c3)OCO4)O2)c(=O)[nH]c1=O 199374341 VWMJXABEHRNMMF-LUYRBUMSSA-N 415.402 0.095 0 3 HCAF Nc1nc(NCc2cccc(Cl)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13834753 XFDIFNDJBUSXIZ-XNIJJKJLSA-N 406.830 0.286 0 1 HCAF O=C(NCc1ccco1)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 20511233 NUSIVLFGPWRKOG-HNNXBMFYSA-N 413.496 0.692 0 1 HCAF CSCC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O 39823191 NLDXSXDCNZIQCN-YESZJQIVSA-N 424.567 0.493 0 1 HCAF biogenic COc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O)-c1c(O)cccc1CC2 84729137 CAYDEEUWOXCJSB-AQZWWPQGSA-N 420.414 0.051 0 1 HCAF N=C(N)NCCNc1nc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccc(F)cc1 101272189 SEXASLXTWZKYRF-UHFFFAOYSA-N 411.441 0.536 0 1 HCAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)C[C@@H](N)C(=O)O)CC(=O)O1 169371986 GWXPRYCNCLTKGI-OOTYWMKUSA-N 417.524 0.326 0 1 HCAF C[C@@H]1CC[C@H]2C(C(=O)O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)=C[C@@H]3CC(C)(C)C[C@]312 238744279 BFYOGFPGIVIQCC-HZYUIWBZSA-N 410.463 0.831 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2cc(C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12 253640127 IDGIRSPKNOMELI-XRYRHKQGSA-N 414.410 0.551 0 1 HCAF C[C@H]1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C[C@@H]12 255281927 XVGMYRALTIXNHP-FWLLLMNZSA-N 414.495 0.195 0 1 HCAF CC=CC=CCCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC 2356324938 MCNSWHLADXTFRI-WFKPPMRMSA-N 424.446 0.464 0 1 HCAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3cc(OC)c(OC)cc32)[C@H]1O 2356379382 RMSGORLEEWKYAR-DZVNLGKHSA-N 406.439 0.788 0 1 HCAF O=c1cc(-c2ccccc2O)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356752851 XKKIRVNUMZENAQ-TXVWBRJLSA-N 416.382 0.344 0 1 HCAF CC(C)NC(=O)N1CCN(C(=O)C2CCCCC2)C[C@H]1C(=O)N[C@H]1CCCNC1=O 5414614 MGUUVWCIXUAXSQ-IRXDYDNUSA-N 421.542 0.592 0 1 HCAF biogenic O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C=C(Br)Br 29242908 OGFRDDQDVKGOPG-LKEWCRSYSA-N 412.034 0.266 0 1 HCAF C[C@H](CO)NC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29469185 VLQDFIYXNDRYQF-MSOLQXFVSA-N 418.490 0.971 0 1 HCAF CCOC(=O)C[C@@H](C(=O)OCC)N1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1=O 49089514 DBYKNMLRRAKVJD-BBWFWOEESA-N 402.447 0.988 0 1 HCAF CN1CCN(C(=O)C[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1 95677375 OCHDOPTVTSINTO-FCEWJHQRSA-N 419.478 0.218 0 1 HCAF CN(C)CCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 95905584 VWGNZTZPWKEFLR-KBAYOESNSA-N 413.540 0.331 0 1 HCAF CCc1ccc(-c2cn([C@]3(CO)O[C@@H](n4ccc(N)nc4=O)[C@@H](F)[C@@H]3O)nn2)cc1 96907637 OKAXXCLRQNSMAI-IMBTUZDBSA-N 416.413 0.220 0 1 HCAF CN1C(=O)[C@@H](CCO)CC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2 299835943 FFVKKZXZJVBOHH-WYHDPUJHSA-N 412.486 0.901 0 1 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CACFDIBEZPWBMQ-DLBZAZTESA-N 415.494 0.326 0 1 HCAF biogenic CCCNC(=O)CNC(=O)CNC(=O)c1cccc(I)c1 28524371 BAJVBPUSKTXNOK-UHFFFAOYSA-N 403.220 0.663 0 1 HCAF COc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271861 ITGWXDBMFNCXMU-AENLNBOZSA-N 413.434 0.546 0 1 HCAF Cc1cc(=O)c2cc3c(cc2o1)OC(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 2356533412 CZQMYGXXRCCZIX-JIFZMYKYSA-N 422.430 0.000 0 1 HCAF CC(=O)CC[C@@H]1C(=O)[C@@]23[C@@H](C(=O)[C@H](O)[C@H]1[C@H]2O)[C@@]1(C)CCC[C@@](C)(CO)[C@H]1C[C@H]3O 2356557714 YLMIQQFZQZRZAT-WMVDFABISA-N 422.518 0.647 0 1 HCAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NC4CCCC4)[C@H]32)cc1 2356734593 ZUCAEHCYHURFQU-UYTYNIKBSA-N 405.520 0.927 0 1 HCAF CN(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)N4CCCCC4)[C@H]32)cc1 2356828804 IKXYBZJLROPYMQ-ZWJWXYIHSA-N 418.563 0.939 0 1 HCAF CO[C@H]1N([C@@H]2C[C@H](F)[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)I 5823874 ZTVDGQHBVYOWTI-FNDGILDSSA-N 402.160 0.150 0 1 HCAF Cc1noc(C)c1NC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO 95908230 BTLHSRCDNJLGMU-XHSDSOJGSA-N 411.503 0.779 0 1 HCAF C[C@@H]1O[C@@H](O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 238749792 SQJLTDFIOMWZDE-YOZTVBNISA-N 420.414 0.692 0 1 HCAF O=C1c2ccc(O)cc2O[C@]2(C(=O)O[C@H]([C@@H](O)CO)C2=O)[C@@H]1c1ccc(F)cc1 587355495 DMXJJYBDYNMOTB-ISNZEAQHSA-N 402.330 0.477 0 1 HCAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)N=c1cccn[nH]1 1857550407 LAKZYLPABTVKJL-CVEARBPZSA-N 404.471 0.377 0 1 HCAF CCCC[C@H](O)C=CC(=O)O[C@@H]1[C@H](C)OC(=O)[C@H](C)[C@H](O)[C@](C)(O)[C@H](O)[C@@H]1C 2356517904 YFWCDPYMHQAWJE-FXRYTVGPSA-N 402.484 0.696 0 1 HCAF CS(=O)(=O)c1ccc(OC[C@@H]2C[C@H](NC(=O)c3cccnc3)[C@@H](O)[C@@H]2O)cc1 2356553327 VYGUYOXWJSXABE-VIBAHUMZSA-N 406.460 0.404 0 1 HCAF CN([C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(C)(=O)=O 14979534 BYECWNGAWQVNKK-CYBMUJFWSA-N 424.454 0.744 0 1 HCAF CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccc(O)cc1 29410710 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Cc1ccc(S(=O)(=O)N2CCC[C@H]2CN[C@@H](CC(C)C)C(=O)NCC(N)=O)cc1 28016389 GOALPFDHKGMILB-WMZOPIPTSA-N 424.567 0.754 0 1 HCAF CC1=CC[C@@H]2[C@H]1CC1=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 141272541 VABXQJHIONSXPQ-WDMSPEKYSA-N 410.463 0.180 0 1 HCAF O=C(O)CCCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 1857758759 FLUBIDOOBDDHDN-UHFFFAOYSA-N 414.392 0.708 0 1 HCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@H]1O)NC1CCC1 2356388456 GASSUKDFDUTJBJ-KLUNEYRZSA-N 403.426 0.382 0 1 HCAF CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(C)=O 61947191 CWMUPTQXTVNCLM-WYADAEROSA-N 415.490 0.950 0 3 HCAF CNC[C@H]1Oc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2C(=O)N(C)C[C@@H]1C 95664588 JRBSBVGJRORYOS-XHDPSFHLSA-N 419.525 0.101 0 1 HCAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1 95886831 XCSHMSNLVXPSCE-WCIQWLHISA-N 418.490 0.685 0 1 HCAF O=P(O)(O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(-c2ccccc2)cc1 205872529 BRYIDZHRHYDIHA-ZBRFXRBCSA-N 412.331 0.649 0 1 HCAF CC(=O)Nc1ccc(CN[C@@H]2CO[C@@H](CNS(=O)(=O)c3ccccc3)[C@@H]2O)cc1 2356288030 UNQZYXDXNXZGCQ-HSALFYBXSA-N 419.503 0.841 0 1 HCAF CCC(=O)[C@]12N[C@@H]3C[C@]4(C(=O)N(OC)c5cc(OC)ccc54)[C@H]4OC[C@H]1[C@]32[C@H]4O 2356351776 GBDFAJWWHVHWEE-ANNNRAIMSA-N 400.431 0.310 0 1 HCAF CC(=O)c1c(C)c(Cl)c2cccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2c1O 13306826 HEPVWAFOECZRTB-UXRGGBLCSA-N 412.822 0.889 0 1 HCAF endogenous,in-man O=c1cc(-c2ccc(O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12 14757050 ZUMPYZVELBOZDM-XVVDYKMHSA-N 418.354 0.395 0 1 HCAF biogenic O=C(CCc1ccc(O)cc1)c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O 238784175 DJMBZMARUWEQHB-GRARQNNCSA-N 420.414 0.134 0 1 HCAF OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CC[C@H]5CCCC[C@H]5C4)nc(O)nc32)[C@H](O)[C@@H]1O 253731615 AMGMDPCLHVPPRU-FYSPICROSA-N 419.482 0.914 0 1 HCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O 473122117 REYUDAIVAJALSX-XNIJJKJLSA-N 405.798 0.538 0 1 HCAF O=C(CCCCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2 1857586059 ZCLVXCKBENBHGU-UHFFFAOYSA-N 408.028 0.260 0 1 HCAF O=C(O)CCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 1857643797 PRXXMNDHNXRTES-UHFFFAOYSA-N 400.365 0.318 0 1 HCAF Cc1cc(O)cc(O)c1C(=O)OC[C@H](OC(=O)c1c(C)cc(O)cc1O)[C@@H](O)CO 2356323027 FWCNZANYLMJPNO-HOTGVXAUSA-N 422.386 0.861 0 1 HCAF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O 2356709682 PRONOHBTMLNXCZ-KSZLIROESA-N 422.526 0.491 0 1 HCAF COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NC(=O)N2CCOCC2)cc1 2356817462 DLDGHYCXEHXEEX-QBPKDAKJSA-N 407.423 0.820 0 1 HCAF NCCCc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1 27996488 IVJNUAORTDJOJX-KRWDZBQOSA-N 405.476 0.739 0 1 HCAF CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NCc3ccncn3)CC[C@H]21 95886554 NMBKWUQOWCQAFA-FJIDUMEYSA-N 421.498 0.212 0 1 HCAF CCCCC[C@@H]1OC2=C(C(=O)N(OC)[C@@H]2CSC[C@H](O)C(=O)O)[C@@H](O)[C@]1(C)O 253393597 PEURBQVGOLBSHL-XBFIJOKPSA-N 419.496 0.282 0 1 HCAF 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CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@@]2(C)[C@@]23O[C@H](CO)[C@@](C)(CC2=O)O[C@H]13 253793531 XGGNISYJCDBKII-XKEXJNPSSA-N 412.479 0.343 0 1 HCAF N[C@@H](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587219278 NRJZGMZSDWPREG-NKWVEPMBSA-N 404.210 0.569 0 1 HCAF O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 43100738 FFWYJZUZECPVFM-IDTAVKCVSA-N 414.806 0.662 0 1 HCAF OC[C@H]1O[C@@H](c2c(O)ccc3cc(Cc4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O 95914608 MCHGHPIHLAZAFH-IEGBIBBISA-N 402.399 0.950 0 1 HCAF biogenic,in-vitro CC(=O)N1CCN([C@@]23O[C@]4(N5CCN(C(C)=O)CC5)[C@H]5[C@H]6C[C@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CC1 195477970 CEAFPVZMJUEATR-XIVXJZHKSA-N 412.534 0.125 0 1 HCAF OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3O)c2)[C@@H](O)[C@H](O)[C@H]1O 257424794 GGQVPULXXVQLRT-LGWPBNEDSA-N 406.387 0.153 0 1 HCAF endogenous,in-man OC[C@@H]1O[C@@H](Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 257503691 OLCVEOSSVCAFGR-LGWPBNEDSA-N 406.387 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HCAF O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc21 100825601 HJBUYKZTEBZNSH-ICBQOUSBSA-N 418.398 0.277 0 1 HCAF endogenous,in-man N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(=O)O 587217311 AYDYAJHTQCWCMZ-RNFRBKRXSA-N 404.757 0.799 0 1 HCAF Cn1c(=O)c(C(=O)NCC(=O)NCC(=O)OCc2ccccc2)c(O)c2ccccc21 1772656405 ZHXUMXQICGDIDE-UHFFFAOYSA-N 423.425 0.834 0 1 HCAF Cc1cc(O)cc(O)c1C(=O)OC[C@@H](OC(=O)c1c(C)cc(O)cc1O)[C@@H](O)CO 2356323029 FWCNZANYLMJPNO-JKSUJKDBSA-N 422.386 0.861 0 1 HCAF CC1=C2C(=O)O[C@H](c3ccoc3)[C@]2(C)C[C@H](C)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356365757 RJQDFJDKGRYNMG-LZXVWSRYSA-N 424.446 0.425 0 1 HCAF CCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCCC(=O)O 13733598 RILVFYFKIDXJNY-QWHCGFSZSA-N 405.517 0.568 0 1 HCAF CCCOc1cc2c(c(OCCC)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O 84635683 IWAXXEPRKDBDBR-UMILVCPXSA-N 412.435 0.966 0 1 HCAF COc1ccc(CN2CCc3c(cnc(C(=O)NCC(=O)O)c3O)C2=O)c(OC)c1 169710955 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O=C(C[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCCN1CCCCC1 95907663 ZDQYZIANHXUQAI-IPMKNSEASA-N 404.511 0.712 0 1 HCAF COc1ccc(/C=C/c2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2)cc1 253995074 MFMQRDLLSRLUJY-FPGYOGFXSA-N 404.415 0.750 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCOCC3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356289244 RWNNYYQRIJWKFA-NRVIEEGESA-N 408.470 0.886 0 1 HCAF CN1[C@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1 2356299509 JCDGJSWLIWZPEN-OPYAIIAOSA-N 410.522 0.879 0 1 HCAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=N)O)S[C@H]12 2356630643 YJRHGJZKRWGUTB-QOSJWCAFSA-N 402.425 0.709 0 1 HCAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3ccc(OC)cc3)[C@H](O)[C@H]2O1 2356671379 XQQZXQCSHLUBQW-KWWJQKEASA-N 423.466 0.255 0 1 HCAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15062951 CNNUKFIXGVQJSF-HZDRLRHHSA-N 418.398 0.925 0 1 HCAF endogenous,in-man C[C@H](Cc1ccccc1)Nc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998058 AFGIPPYXJOHAOE-ADYHOYRESA-N 400.439 0.063 0 1 HCAF COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 68197817 RJTVHYMNUOKZQZ-WHZJULEDSA-N 422.861 0.966 0 1 HCAF CCS(=O)(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2C)[C@H](CO)O1 95905607 HATKUJHYXRUFAB-OAGGEKHMSA-N 420.553 0.511 0 1 HCAF OC[C@H]1O[C@H](Oc2ccc(C=Cc3cc(O)cc(O)c3)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O 2356600590 QNJXAEVGLMVYJF-RMMWZPCPSA-N 406.387 0.153 0 1 HCAF Nc1ncnc(O)c1CCCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13453793 OVOJUUKWFJJMEQ-AWEZNQCLSA-N 417.422 0.857 0 1 HCAF CN1CCN(C(=O)C[C@H]2C=C[C@@H](NC(=O)Nc3ccccc3F)[C@@H](CO)O2)CC1 95677887 ZHYLMLAAZLDJNG-ZTFGCOKTSA-N 406.458 0.796 0 1 HCAF Cc1ccc(NC(=O)CN(C)C[C@H](O)Cn2c(=O)c3ccccc3n(C)c2=O)cc1 169328050 XOEVSMZHZYITBL-KRWDZBQOSA-N 410.474 0.940 0 1 HCAF C/C1=C\C[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)/C(C)=C/C[C@H]2[C@H](C1)OC(=O)[C@@H]2C 525914809 COGPQHPZNUXKCA-RFQWEPHCSA-N 412.479 0.426 0 1 HCAF biogenic N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cnc2[nH]1)C(=O)O 587220769 TXNTWXZHOIOYQS-HTQZYQBOSA-N 414.216 0.024 0 1 HCAF CNC(=O)[C@@H](c1ccc(OC)cc1)N1CCC[C@@H]1C(=O)NCCN1CCOCC1 2356432476 BLFNIZQFIIXMBM-RTBURBONSA-N 404.511 0.395 0 1 HCAF CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@H]2C1 2356784617 PIQFOZLNKMTTKG-KNWKWHSJSA-N 402.528 0.939 0 1 HCAF CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)CCC(=O)O)cc1 2356850285 POXOLLUPUWOYLT-DTDBQYNISA-N 416.438 0.094 0 1 HCAF CSC1=NC(=O)CCN1[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17222601 AMBHRAQWYQTWTM-REBRKWNGSA-N 402.425 0.089 0 1 HCAF CC(C)NC(=O)N1CCN(C(=O)C2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCNC1=O 25429560 MGUUVWCIXUAXSQ-SJORKVTESA-N 421.542 0.592 0 1 HCAF biogenic CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](CCCN)C(=O)c1nc2ccccc2s1 27303611 IHGGDRVQVRBNNE-YUELXQCFSA-N 404.492 0.684 0 1 HCAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)C1CC1 95676880 UXNIMKIHWHNNEY-OIISXLGYSA-N 400.472 0.929 0 1 HCAF CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 95905582 VWGNZTZPWKEFLR-RYQLBKOJSA-N 413.540 0.331 0 1 HCAF O=C1O[C@H](Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2cccc(O)c21 2356507207 QHTLEMYROFSFNT-FNENDTDGSA-N 418.398 0.025 0 1 HCAF COC(=O)[C@]1(O)C(=O)[C@@]23CCCN4CC[C@]5(c6ccc7c(c6N[C@]51CC2)OCO7)[C@@H]43 2356832651 JVVDRTHBTYJZSQ-XXGVUKKKSA-N 412.442 0.953 0 1 HCAF O=C(C[C@H]1CNCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35270406 NVRGDTHDSIEZRY-INIZCTEOSA-N 421.461 0.876 0 1 HCAF CCO[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 38191990 HYTJYHVLZKVORZ-QWIXUUPISA-N 417.355 0.611 0 1 HCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 59586044 PFZXTEDLZHMKIU-YMQHIKHWSA-N 416.382 0.605 0 1 HCAF biogenic,in-vitro O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2 95906831 QGLUNKSPMGXQAS-RLFYNMQTSA-N 406.435 0.303 0 1 HCAF O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@H]1O3 101242348 JNSLCAFKRVTPDV-IKVWTGGYSA-N 417.531 0.869 0 1 HCAF N[C@@H](CC[P@](=O)(O)[C@H](O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)O 165301542 BWTDMGDNYYGBNJ-NHYWBVRUSA-N 403.328 0.495 0 1 HCAF CO[C@@H](C(=O)[C@@H](O)[C@H](C)O)[C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O 169367034 AOCJXLJIUYHXRS-NEPPWGKESA-N 420.414 0.307 0 1 HCAF N[C@H](Cc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587220434 NBOLCAGCQYWOET-RQJHMYQMSA-N 404.757 0.799 0 1 HCAF CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@@H]2O)cc1 2356298222 DAWVAVHPDPOFRD-BFYDXBDKSA-N 410.517 0.800 0 1 HCAF O=c1cc(-c2ccccc2)c2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)cc2o1 2356588913 MGPPAAZCAGWSJS-PQLHGUBISA-N 416.382 0.344 0 1 HCAF O=C(O)CN1CCN(C(=O)N2CCC3(CCN(c4ccncc4)CC3)C2)CC1=O 13440553 KACDZXOZTXCRAH-UHFFFAOYSA-N 401.467 0.723 0 1 HCAF COC(=O)[C@H]1CN(S(=O)(=O)c2cccs2)CCN1C(=O)C1CCNCC1 25419300 ZJQYUINBEQFHGS-CYBMUJFWSA-N 401.510 0.122 0 1 HCAF biogenic CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccnn3C)CO[C@H]12 45253894 IARBBJFSHSZXQN-BSDSXHPESA-N 416.386 0.894 0 1 HCAF CCNC(=O)[C@H]1O[C@H](n2cnc3c(Nc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O 48998056 OLDGJQBBZSQQPX-YGTYGHESSA-N 414.422 0.334 0 1 HCAF CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1 59201487 GWIVPOVLSSGCSI-LAQRGFTBSA-N 403.527 0.828 0 1 HCAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCCCNCCCCNCCCN)CC2=O 101403787 NLAPMQHPCKSKJO-PXNSSMCTSA-N 416.632 1.000 0 1 HCAF C[C@@]1(O)C[C@@H](C(N)=O)N(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C1 146221991 KUICEPKSJZOVTD-KBXCAEBGSA-N 410.421 0.777 0 1 HCAF CC(=O)n1cc(-c2c(C)n(S(C)(=O)=O)n(S(C)(=O)=O)c2=O)c2ccccc21 653837641 JAYFVDUPLKVZDT-UHFFFAOYSA-N 411.461 0.855 0 1 HCAF COc1ccc([C@]2(O)[C@H](O)[C@@H]3O[C@]2(OC)C(=O)[C@@]3(O)c2ccc(OC)cc2)cc1 2356392628 JXZNGXLFMMDPFT-LXDWIVHCSA-N 402.399 0.464 0 1 HCAF COc1ccc(CN[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@H]2O)cn1 2356483655 RQBMNLUFYYREMW-XWDORNJCSA-N 400.479 0.689 0 1 HCAF CC(=O)c1c(C)c(Cl)c2cccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2c1O 13306822 HEPVWAFOECZRTB-MPZMQPASSA-N 412.822 0.889 0 1 HCAF endogenous,in-man CC(=O)N1CCOC[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 14979332 UAKPLSPFKYUCEA-CQSZACIVSA-N 404.398 0.475 0 1 HCAF O=C(CO)OCN1C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)S1(=O)=O 26290907 DUPUFRJCHKVSRO-QGZVFWFLSA-N 404.444 0.680 0 1 HCAF O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)ccc12 59728013 FIENOOOOPYEDMI-BWUHRYBWSA-N 416.382 0.344 0 1 HCAF CCC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC 100901081 GFKGHUGTYLFNCB-CQSZACIVSA-N 400.449 0.792 0 1 HCAF CC1=CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 169662222 XVRMQCBYHLAHLK-GSAQYRDCSA-N 400.512 0.571 0 1 HCAF O=c1c(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc(O)ccc12 232408190 FIENOOOOPYEDMI-VLQCVTHLSA-N 416.382 0.344 0 1 HCAF CC1=C2C(=O)O[C@@H](c3ccco3)[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238782478 CROARAMJLBWSDA-WDONTMOLSA-N 410.419 0.179 0 1 HCAF CC(=O)O[C@H](C)[C@H](C=C[C@@H]1O[C@@H]2[C@H](O)CC(=O)O[C@@H]2[C@H]1O)OC(=O)c1ccccc1 2356552219 JITUUCRNXQBZFY-LHCIFCQBSA-N 420.414 0.525 0 1 HCAF COc1ccc([C@@H]2O[C@@H]3[C@@H](CO)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@@H]3O2)cc1 13783885 IPNIAJRSLVXLTJ-BOFATEMHSA-N 401.379 0.083 0 1 HCAF C[C@H](CNc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 49018400 IXOGKGIPJZRQKK-ADYHOYRESA-N 400.439 0.236 0 1 HCAF CC(=O)[C@H]1CC[C@@H]2[C@@H]1[C@H](C(C)C)CC[C@@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238735175 MMUCMYZIERHHHU-MBICFKORSA-N 400.512 0.859 0 1 HCAF CCN1C[C@]2(O)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@@H]([C@@H](OC)[C@H]23)[C@@H]14 255196229 APNASLZDBOWHLG-JUNBLHJCSA-N 423.550 0.254 0 1 HCAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]2CCCC[C@H]2O)O[C@@H]1CO 2356706791 TZWAFPWWIBLZIV-QMSJUBBCSA-N 424.446 0.076 0 1 HCAF O=C(NCCN1CCCCCC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1 3957814 KUIOFEIUSOTVPI-UHFFFAOYSA-N 402.561 0.268 0 3 HCAF COCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1 95907585 UPVCWZZYHIDEAZ-DJIMGWMZSA-N 400.497 0.335 0 3 HCAF COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)cc1 25760411 MFMQRDLLSRLUJY-GGVDLMIGSA-N 404.415 0.750 0 1 HCAF C/C=C/Cc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O 34090847 ARNYTQOOMLAITA-SNAWJCMRSA-N 407.430 0.919 0 1 HCAF NS(=O)(=O)c1ccc(CCNC(=O)CCCCCNc2ccn(O)c(=O)n2)cc1 49045741 CPYZPVGLLDAHCR-UHFFFAOYSA-N 423.495 0.459 0 1 HCAF O=C(/N=c1/[nH]c2ccc(S(=O)(=O)NCc3ccccc3F)cc2[nH]1)NCCO 95594345 QWWUCBMSKUSTBT-UHFFFAOYSA-N 407.427 0.716 0 1 HCAF COC(=O)Cc1ccsc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 103178149 DUCBPACZXRFNGH-UHFFFAOYSA-N 416.437 0.781 0 1 HCAF CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)O)c3ccc4c(c3)OCO4)C(=O)N2[C@H]1C(=O)O 253643997 DLSZKLUMBPWPLT-OZTPJHRESA-N 422.415 0.215 0 1 HCAF COc1cc(C(N)=O)cc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 299870363 WDTJPOBMZRIKCJ-UHFFFAOYSA-N 400.439 0.319 0 1 HCAF CC(=O)NCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1 1857534261 GSZBXTMSGAKBLK-UHFFFAOYSA-N 402.519 0.949 0 1 HCAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc2c1OC(=O)c1c(O)cc(C)cc1C2 2356796746 NMTIFKCUUAGPFY-LAVAIGHBSA-N 418.398 0.650 0 1 HCAF CC1=C(CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@]2(C)CCCC(C)(C)[C@@H]2[C@@H](O)C1 2356830532 JJHBCUGETPYSES-HAIPUAMFSA-N 402.528 0.353 0 1 HCAF COc1cccc(CNC(=O)C[C@@H]2C=C[C@H](NC(=O)C3CCOCC3)[C@@H](CO)O2)c1 95904960 QXHKKNWAKGQHAM-SLFFLAALSA-N 418.490 0.929 0 1 HCAF O=C(/C=C\c1ccc(O)cc1)O[C@H]1[C@H](Oc2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 137188533 LSVVFMCBUROKKK-XCWOQVFSSA-N 418.398 0.541 0 1 HCAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 257397621 CNNUKFIXGVQJSF-KHDMTIDOSA-N 418.398 0.925 0 1 HCAF endogenous,in-man CNS(=O)(=O)N1CCC(c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)CC1 586954833 ADWZSTGNMUYSFA-UHFFFAOYSA-N 404.496 0.962 0 1 HCAF O=C(Nc1ccc(F)c(Cl)c1)[C@H](O)[C@@H](O)C(=O)N1CCC2(CCNC2=O)CC1 1857616639 WZJYBZHWKJBLIS-ZIAGYGMSSA-N 413.833 0.268 0 1 HCAF O=C(c1ccccc1F)N1C[C@H]2COCCN2C2(C1)CN(C(=O)N1CCOCC1)C2 2356289311 STKBRDAWYZJBSF-INIZCTEOSA-N 418.469 0.489 0 1 HCAF CN(Cc1ccccc1)[C@@H]1[C@H](CNS(=O)(=O)c2ccccc2)O[C@H](CO)[C@H]1O 2356300620 JRDYKKWBBLCJAL-MTQWCTHYSA-N 406.504 0.586 0 1 HCAF COc1cc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O 2356431349 MXEJLNDRHKCPIV-MTEHYEEQSA-N 408.403 0.255 0 1 HCAF Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)[S@](=O)[C@H]12 28265163 UKMQXNCOIIDGAH-SKYUUPBHSA-N 417.443 0.911 0 1 HCAF N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCCCCc1nnn[nH]1)Cc1ccccc1F 28384014 CUQZCYHXCIEDPG-WBVHZDCISA-N 417.489 0.729 0 1 HCAF C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1 95675567 NQVHKOMHSOOYQX-LMCOJAPRSA-N 417.506 0.387 0 1 HCAF CCCCOC(=O)[C@@]1(O)C[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](O)C1 101575098 CFSGXVCRNZCANZ-ATHQGLRYSA-N 424.446 0.916 0 1 HCAF COCCOc1cc(F)ccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 115077209 LTYDMDZQFFWEFT-UHFFFAOYSA-N 406.414 0.952 0 1 HCAF COc1cc(CCc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)ccc1O 2356309760 LCKOWYGKDMAFIE-VIYGXFRKSA-N 422.430 0.070 0 1 HCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCNCC3)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356705935 JXKYHHVMXMOIPQ-FSAOVCISSA-N 407.486 0.459 0 1 HCAF CC(=C1C[C@H](C2=C[C@H](O)OC2=O)OC1=O)[C@]1(C)O[C@]2(O)CCC=C3C(=O)O[C@@H]1[C@]32C 2356713385 HMKVAHDJEQVSEX-HOOPMDOQSA-N 418.398 0.549 0 1 HCAF OC[C@H]1O[C@@H](n2c(Cl)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 13643672 NBHKGNMCGIWLCT-LSCFUAHRSA-N 403.826 0.785 0 1 HCAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 95678244 KXCVLZMSFBFHGZ-BZSNNMDCSA-N 402.426 0.961 0 1 HCAF CCOC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95810294 OBJUKURLMFMQOH-UXLLHSPISA-N 411.503 0.891 0 1 HCAF O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1 95894687 ZCKQQEZZHOAJHU-URVUXULASA-N 422.485 0.730 0 1 HCAF NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)nc1)C(N)=O 96909412 LKKMBACRNXDDAO-IRXDYDNUSA-N 412.494 0.104 0 1 HCAF N[C@H](Cc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587217445 CPRIJJKYNOILSS-APPZFPTMSA-N 418.328 0.766 0 1 HCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O)Nc1ccc(F)cc1 2356289986 FUALWGRNVDLTKB-VYDRJQSISA-N 423.441 0.482 0 1 HCAF O=Cc1cc(O)ccc1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356519938 SSJSZNSQHPLDCR-GJNTUIEKSA-N 404.371 0.248 0 1 HCAF CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Nc1ccccc1 2356531591 FNTHGLWOFJSXQY-UJMXGEILSA-N 422.434 0.755 0 1 HCAF CCCCOC(=O)[C@@]1(O)C[C@H](O)[C@@H](OC(=O)C=Cc2ccc(O)c(OC)c2)[C@H](O)C1 2356635581 CFSGXVCRNZCANZ-RZMBHRNKSA-N 424.446 0.916 0 1 HCAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccccc2O)[C@@H](O)[C@H](O)[C@H]1O 2356683029 DSPIXRWDTFDAEZ-KPACCLEDSA-N 418.398 0.541 0 1 HCAF CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@H](C(C)(C)OS(=O)(=O)O)[C@@H]2C1 2356696121 IWQUZYPQMVLKII-WCBMZHEXSA-N 406.438 0.452 0 1 HCAF CCOC(=O)C1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)CC1 8610867 LPRLGQJEVFFKLJ-UHFFFAOYSA-N 400.435 0.655 0 1 HCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccc2cccnc2c1 13743475 FBFXYFZMGPGDBG-NOAAKOMESA-N 421.417 0.006 0 1 HCAF COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C 27704121 ZBBFYNMOXHNCDO-MBMVNNNZSA-N 422.438 0.860 0 1 HCAF CN1CCN(C(=O)C[C@@H]2C=C[C@@H](NC(=O)Nc3ccccc3F)[C@H](CO)O2)CC1 95677875 ZHYLMLAAZLDJNG-QGTPRVQTSA-N 406.458 0.796 0 1 HCAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1 95906135 KCFSZEIQZPXMEW-CGTJXYLNSA-N 418.475 0.146 0 1 HCAF O=S(=O)(c1c(Cl)nc2sccn12)[N+]1=C2C=C(N3CCNCC3)C=N[C@@H]2C=C1 101435821 ILEMGYGASMFTAK-GFCCVEGCSA-N 423.931 0.961 0 1 HCAF CC(C)C[C@@H]1C(=O)N(CC(=O)C(=O)N[C@H](C)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473197601 BYQJYFOEYPNWCD-WPGHFRTFSA-N 404.419 0.665 0 1 HCAF CC=C1C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC(=O)N3CC[C@@H](OC1=O)[C@@]23OCC 2356593699 UKYFVPPKRWBJRN-QQLWUZPSSA-N 409.435 0.056 0 1 HCAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)ccc12 44019643 KYQZWONCHDNPDP-RKFFNLMFSA-N 416.382 0.344 0 1 HCAF CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3ncccn3)C[C@H]2C)cn1 45324098 QIBJARFLROBPQO-KGLIPLIRSA-N 414.466 0.744 0 1 HCAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)CC(=O)N2 82166328 VBZHVZLSZJAKPI-IBGZPJMESA-N 402.495 0.862 0 1 HCAF N=CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1 95920879 XITNEGQOZBCTJS-BRWVUGGUSA-N 407.492 0.480 0 1 HCAF in-vitro CCOC(=O)c1cn(-c2cnn(-c3ccccc3)c(=O)c2N2CC3(COC3)C2)nn1 103235288 SLNIKHJXMZWRBP-UHFFFAOYSA-N 408.418 0.827 0 1 HCAF CC1=CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12 2356462582 XVRMQCBYHLAHLK-HIUDYXIVSA-N 400.512 0.571 0 1 HCAF CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC3)C2)cc1 1363476 UDSXNUMCXFYSSQ-ZDUSSCGKSA-N 415.537 0.616 0 3 HCAF Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3ccccc32)C1 2469208 VBJYLNRAMFHQHY-AWEZNQCLSA-N 418.475 0.362 0 1 HCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 12405572 XPUFNTFEUQZNQM-OIODXMIOSA-N 412.450 0.755 0 1 HCAF Nc1nc(OCCc2cccc(Cl)c2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 49114141 MBGQRXQQNDVPAT-MJFSBKNWSA-N 421.841 0.295 0 1 HCAF CC(=O)CC[C@H]1C(=O)[C@@]23[C@@H](C(=O)[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O 59086158 YLMIQQFZQZRZAT-CEDCLFDNSA-N 422.518 0.647 0 1 HCAF CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1O[P@](=O)(O)OC 84566848 IJBBZMFYQMLLRF-XSEXMBABSA-N 406.324 0.377 0 1 HCAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CCCC1)N1CCOCC1 95864529 MLFXHOQOYLLNQF-FEHORTKBSA-N 415.490 0.388 0 1 HCAF C[C@@H]1C[C@@H](O)/C=C/[C@H](O)[C@@H](O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 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CC(=O)OC[C@@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(CO)[C@H]2C[C@H]1OC(C)=O 14958247 WVMCHYSHYTYGOM-LIEJCIORSA-N 400.424 0.670 0 1 HCAF biogenic CN(CC(N)=O)C(=O)[C@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CC(C)(C)C 25171005 RDISQXCQYPYDRS-MAUKXSAKSA-N 423.558 0.968 0 1 HCAF biogenic CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@@H]1O 101181402 AOCJXLJIUYHXRS-JEJORPKWSA-N 420.414 0.307 0 1 HCAF NC(=O)[C@H]1C[S@](=O)CN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146329187 NZSQPGPPRBJKIG-DBDZUICISA-N 414.434 0.342 0 1 HCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cnc2[nH]1)C(=O)O 587220772 TXNTWXZHOIOYQS-YUMQZZPRSA-N 414.216 0.024 0 1 HCAF CC(C)C[C@H](C[P@](=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CO)C(N)=O 1772611649 LWTGCDBTARLXAS-IXDOHACOSA-N 413.455 0.799 0 1 HCAF Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)n1 2469186 CNVHQQCZGAJWQC-LBPRGKRZSA-N 407.452 0.114 0 1 HCAF COCC(=O)OC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27884463 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N[C@@H](Cc1nc2cncc(Br)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587222111 YEAIGDSBLRNKCC-YUMQZZPRSA-N 414.216 0.024 0 1 HCAF Cc1nc(C(=O)N(C)C)c([C@@]2(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)[nH]1 963216522 DHYMMLJRDFZUAL-KQHSUYLTSA-N 411.466 0.164 0 1 HCAF C[C@@H]1O[C@H](OC2=Cc3c(O)cc(O)cc3OC2=C2C=C[C](O)C=C2)[C@H](O)[C@H](O)[C@H]1O 2356826529 RZCVVGUMLSEBGD-JLWSHODESA-N 417.390 0.960 0 1 HCAF O=c1cc(-c2ccccc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 43465433 RZLRADQNIZRGRA-TXVWBRJLSA-N 400.383 0.639 0 1 HCAF biogenic CN(C)Cc1cn(CC[C@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@H](CO)O2)nn1 95677610 NKPFHNDONDWVBL-QYZOEREBSA-N 402.499 0.392 0 1 HCAF O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 261093765 DYYMPDCWQBGYRC-WNRNVDISSA-N 419.551 0.966 0 1 HCAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](O)[C@H](O)C(=O)O)[nH]c3c2)cc1 586893539 VCMYKEXDQIRXIW-CABCVRRESA-N 407.404 0.851 0 1 HCAF CCCn1nnnc1CS[C@@H]1N[C@H](C2CC2)N[C@@H]2[C@@H]1C(=O)NC(=O)N2C1CC1 618014623 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2356826445 HXIMQDRBFKNTFV-KURKYZTESA-N 402.470 0.899 0 1 HCAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c12 14757342 SMAOYVRZZNEFSX-TYMNFSKTSA-N 418.354 0.395 0 1 HCAF endogenous,in-man OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3)[C@@H](O)[C@@H](O)[C@@H]1O 15058141 AAHNTCWRJBNODQ-XDUBPDLBSA-N 404.415 0.637 0 1 HCAF CCO[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1 58563412 HYTJYHVLZKVORZ-HHNJYILGSA-N 417.355 0.611 0 1 HCAF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)C[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 59589009 RJQDFJDKGRYNMG-MWRIUCMRSA-N 424.446 0.425 0 1 HCAF biogenic,in-vitro CN[C@@H](C)C(=O)N[C@H]1CCCN([C@@H](C)C(=O)N[C@H]2CCc3ccccc3C2)C1=O 64649404 NPTPYEHEGHCCEV-LNMJFAINSA-N 400.523 0.764 0 1 HCAF C[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)C[C@@H]21 66251362 QQVBYHXCQMSWGX-GYNVLBNLSA-N 414.495 0.195 0 1 HCAF 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