smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12 85506778 ZCOLJUOHXJRHDI-JUHPOPGZSA-N 432.381 0.050 0 1 ICAF biogenic,in-vitro O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CCOCC1 95677230 RRSRGJAXJRQFPD-UHOSZYNNSA-N 444.525 0.945 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 95912494 HHPLIFSIFJSIBY-CPSAJTAXSA-N 446.408 0.395 0 1 ICAF biogenic,in-vitro CC(C)O[C@H]1[C@H](CO[P@@H](=O)O)O[C@@H](n2c[n+](C)c3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)C 169728833 XPGXBNJOMXYQGK-CNXAATOLSA-O 446.421 0.015 0 1 ICAF Cc1c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CCNC2=O 199418502 HRGULNRFHFQQSC-UHFFFAOYSA-N 447.513 0.779 0 1 ICAF O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)N1CCOCC1 210853571 YQHWFAMROKAWER-IHRRRGAJSA-N 443.426 0.221 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)ccc1O 238770044 AIDCMCULKOAYOW-URFUFWMJSA-N 448.380 0.403 0 1 ICAF Cc1cc(=O)oc2cc(OC[C@H](O)Cn3cncn3)c(OC[C@H](O)Cn3cncn3)cc12 299839020 PIPRZLKSTIJCJH-HUUCEWRRSA-N 442.432 0.164 0 1 ICAF N[C@H](Cc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587223588 WVYJGMCPQWVPAY-RKDXNWHRSA-N 431.218 0.769 0 1 ICAF O=c1c(-c2ccccc2O)coc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 2356385687 VEEIDCZENCXYKD-PQLHGUBISA-N 432.381 0.050 0 1 ICAF COc1c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12 2356438012 OTDHQWNGVGMRJA-VASSTHHTSA-N 446.408 0.395 0 1 ICAF COc1ccc2c(c1OC[C@H](O)CN1CCN(C(=O)[C@H]3CCCO3)CC1)CO[C@@H](C)C2=O 1857587608 RDIPRMMTCLDOEU-RZQQEMMASA-N 448.516 0.860 0 1 ICAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]1OC2=O 2356432798 NAWLFLCZABMDRM-AQTAMXOASA-N 448.380 0.370 0 1 ICAF N=c1nc(O)c2nc(SCC=Cc3ccccc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 2356741114 LERQYANQLBUZFN-MBMVNNNZSA-N 431.474 0.361 0 1 ICAF Cn1ncnc1-c1cc(F)ccc1CNC(=O)c1nc([C@@H]2CCOC2)n(C)c(=O)c1O 149765103 VNLAXPSXQWQHOY-GFCCVEGCSA-N 428.424 0.854 0 1 ICAF COC(=O)c1c2c(c3ccccc3c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(C)(C)CC2 238745988 YQMADAXOMFIANY-ZEENSLDLSA-N 448.468 0.909 0 1 ICAF COc1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@H](c1ccc(O)cc1)O2 257679254 YKLXLXHFKNDXOH-ZWBIKAGDSA-N 448.424 0.286 0 1 ICAF endogenous,in-man O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@@H]2O)cc1 2356390242 UUSUOYGDBHFQCH-ZQOQTTQJSA-N 430.409 0.648 0 1 ICAF CC[C@@H](C)NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 9266027 VVWLIYLWYKRFNC-OAHLLOKOSA-N 446.595 0.972 0 3 ICAF O=C(O)[C@@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccccc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O 14807825 OJLSRRUAFRVUSN-BNSVPJGFSA-N 446.364 0.142 0 1 ICAF OC[C@@H]1O[C@@H](n2cnc3c(NC[C@]4(O)CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36271968 XFFOOUWBLLOOFL-SJHNSPGYSA-N 427.461 0.074 0 1 ICAF CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CN[C@H]3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 40861121 IMGVBNUGILZVLF-YRPNKDGESA-N 426.496 0.841 0 1 ICAF COC(=O)[C@H](N)Cc1ccc(O[P@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 73197342 KIPOXOQOGDUCFB-WEHUNZAWSA-N 438.377 0.513 0 1 ICAF CNC(=O)c1c(NC(=O)c2nc(N3CCOCC3)cnc2Nc2cncnc2)cnn1C 169701907 JMKGSHMMHWHPNV-UHFFFAOYSA-N 438.452 0.192 0 1 ICAF Cn1ccc(C(=O)Nc2ccc(F)c([C@]34COC[C@H]3S(=O)(=O)C(C)(C)C(N)=N4)c2)n1 217075999 NBPRYPJSRQEILS-DNVCBOLYSA-N 435.481 0.970 0 1 ICAF COc1cc2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2cc1O 238736094 QQHRLIGGRKNNDR-MIUGBVLSSA-N 446.408 0.353 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587217835 DUTRLHSFCXGMQY-CRCLSJGQSA-N 438.750 0.801 0 1 ICAF O=C(NCc1cccnc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]12 2356806378 AGKFTGGDBRLZIR-CTMNZFAUSA-N 442.497 0.300 0 1 ICAF C[C@@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)NCCCNC(=O)c1cccc(O)c1O 14696610 QSJOEQXFYCTBSY-ZBEGNZNMSA-N 429.429 0.979 0 1 ICAF biogenic Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N3CC3(C)C)N3CC3(C)C)O2)c(=O)[nH]c1=O 17022806 GBGGASNAWLREPF-SRJAEJOVSA-N 428.426 0.807 0 1 ICAF CC1=N[C@@H]2N=C(N)NC(=O)[C@@H]2[C@@H]1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 36113722 UWMZMPSPAFBAOA-ZGKBOVNRSA-N 447.473 0.056 0 1 ICAF CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1 84635443 JIENJHKCHBMPJB-UHFFFAOYSA-N 446.533 0.967 0 1 ICAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 95886802 MKXMJROONZPKJP-MYGLTJDJSA-N 445.560 0.529 0 1 ICAF COc1ccc([C@@H]2Cc3cccc(O)c3C(=O)O2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 138290258 RZROOCKDVMGAOC-WGZQPKKOSA-N 448.424 0.034 0 1 ICAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 586938945 YCQZVWANSQJKOQ-LLVKDONJSA-N 444.926 0.825 0 1 ICAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356398216 ODYLPRCHWVWSMT-RNZCHXPYSA-N 446.408 0.353 0 1 ICAF COC[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)O[C@H]2OC 2356448808 PJMGRTQORMIETN-PQWVAYKOSA-N 426.506 0.055 0 1 ICAF C[C@@H]1O[C@H](C)c2c(cc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c2O)C1=O 2356515392 NKCCZPQXMZBBMB-UMFLKYFRSA-N 436.413 0.092 0 1 ICAF N=C1N[C@@H](CNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](c2c[nH]c(=N)[nH]2)N1 2356866697 WGWZEMUSMXGAPW-POYBYMJQSA-N 446.107 0.643 0 1 ICAF CC(C)=CC(=O)N1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@@H]1C(=O)N(C)CC(N)=O 25169120 IWVWZHWXLLLWMT-XJKSGUPXSA-N 437.447 0.966 0 1 ICAF biogenic Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 95904215 AIMGMISINAFKRU-ZACQAIPSSA-N 426.539 0.470 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2c3c(cc(O)c12)O[C@]1(C3)[C@@H](O)[C@H](O)[C@@H](CO)[C@H]1O 95914410 XJERUEDTIPVMET-USXCBXDZSA-N 428.393 0.250 0 1 ICAF biogenic,in-vitro C[C@@H](O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H]1O 100829158 FFFIPDPCGREKEW-QBGJHGSWSA-N 432.381 0.783 0 1 ICAF endogenous,in-man CN1CCN(c2cc(F)ccc2CNC(=O)c2nc([C@H]3CCOC3)n(C)c(=O)c2O)C1=O 148511764 KUXQWPGTVKYTOX-ZDUSSCGKSA-N 445.451 0.931 0 1 ICAF CC(C)n1ccc(=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1 377807255 AHVUGWNZVZBUAL-CZUORRHYSA-N 447.546 0.908 0 1 ICAF CC(=O)O[C@@H]1[C@H](Oc2ccc(O)cc2C(=O)OCc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1O 2356457866 DDHKGWRHXCLCSZ-BFUACXKISA-N 448.424 0.499 0 1 ICAF NC(=O)C1(N2CCCCC2)CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1 2460755 AQYPBWRGWLJEGD-UHFFFAOYSA-N 433.534 0.474 0 1 ICAF CC(C)=CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O 25192673 SNYCLFPAIPBTPP-XYJFISCASA-N 449.577 0.904 0 1 ICAF biogenic COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O 45497709 NEPMMBQHELYZIW-KXESONALSA-N 448.424 0.286 0 1 ICAF C[C@@H](O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H]1O 85954711 FFFIPDPCGREKEW-UAXROXLSSA-N 432.381 0.783 0 1 ICAF in-man Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)c3cnccn3)O[C@@H]2CO)c1 95677911 LUVVHBIYDBULDN-HHXXYDBFSA-N 434.518 0.792 0 1 ICAF O=C1N=c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2=C1NNc1ccccc1Cl 200777596 NVIGLXKIXTXCHJ-GFCCVEGCSA-N 434.905 0.682 0 1 ICAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(C(N)=O)cc4[nH]3)CC2)CC1 586955304 FUBUAANBYQOASE-UHFFFAOYSA-N 448.549 0.975 0 1 ICAF O=C1CN(S(=O)(=O)c2ccc(F)cc2)C(=O)CN1S(=O)(=O)c1ccc(F)cc1 1857761578 VBWOPNFOLDOQMD-UHFFFAOYSA-N 430.410 0.713 0 1 ICAF O=C(O)CC[C@@H]1NC(=O)[C@@H]2C[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)CCN2C1=O 3841213 FZOJMTXXZQVZBL-UBHSHLNASA-N 429.882 0.341 0 1 ICAF biogenic COC(=O)[C@H](C)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CCNCC1 25429180 BSFCIMOYZRDYMQ-YJBOKZPZSA-N 445.520 0.409 0 1 ICAF biogenic N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O 26288491 UIVHXTHADYXNKW-ZWKOTPCHSA-N 435.436 0.871 0 1 ICAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 59764198 CFLKADWQQCOPAV-IMYKZHQLSA-N 432.381 0.698 0 1 ICAF biogenic C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H]4C(=O)N[C@H](c5nc6ccccc6c(=O)n54)N1[C@H]23 1772624027 MLDFAXSXLVAFNZ-DONFGJDLSA-N 429.436 0.734 0 1 ICAF C[C@@H]1O[C@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2O)[C@H](O)[C@@H](O)[C@H]1O 2356675334 RHISFBNMHKLUIE-ZWZJCVHDSA-N 432.381 0.783 0 1 ICAF OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5cc6c(cc54)OCO6)ncnc32)[C@H](O)[C@@H]1O 13649439 OEIZOYDXWDYTCO-ZUFLSNEXSA-N 427.417 0.266 0 1 ICAF CC1(C)[C@@H]2C=C(CCNc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C[C@H]1C2 13823914 FJMMFDXXHYWCJA-DAEWCUBLSA-N 430.509 0.814 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 59732242 NLZCOTZRUWYPTP-GLOJMNGXSA-N 446.408 0.353 0 1 ICAF Cc1ncsc1CCn1c(=O)c(NC(=O)CN)c2n(c1=O)[C@@H](c1ccccc1)CN2 82210058 MYBMUKMWAJMRLZ-CQSZACIVSA-N 426.502 0.930 0 1 ICAF CN(c1ccc(S(=O)(=O)NC2COC2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149054587 SSQRGQRRPUZAFS-CQSZACIVSA-N 429.506 0.745 0 1 ICAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 257462237 KEEWIHDTSNESJZ-CMTOCQIHSA-N 448.424 0.286 0 1 ICAF endogenous,in-man COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)[C@@H](O)c4ccccc4)CCN3C2=O)cc1 2356583044 HGICCDBFGOJJTB-HZEGPAAWSA-N 437.496 0.946 0 1 ICAF C[C@@]12CC[C@H]3c4ccc(OC(=O)[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@@H]3[C@@H]1CCC2=O 2356678666 ONSFTKIAPLNIDW-OTYCDIDLSA-N 446.496 0.817 0 1 ICAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccncc1 61946149 IGJDKOMBBXSAPT-ABSDTBQOSA-N 444.536 0.970 0 3 ICAF OC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49032107 UPNRHMKJJKJRCL-URQYDQELSA-N 435.868 0.107 0 1 ICAF OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 85489357 ABVCUBUIXWJYSE-TWHPPBISSA-O 433.389 0.676 0 1 ICAF biogenic,in-vitro COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 95906824 LLZIIMPMUMOZEF-MISYRCLQSA-N 447.513 0.760 0 1 ICAF Cn1nnnc1N1CCN(CCCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3CC[C@H]32)CC1 195177581 MQRACMAOAZHKAG-QSMSVPEVSA-N 425.537 0.556 0 1 ICAF CCNC(=O)N(C)C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 61947111 QCGVLVWINNSRDJ-MPWIWIEXSA-N 430.505 0.743 0 3 ICAF Nc1ccc(S(=O)(=O)N2CCN(Cc3nc4cccc5c(=O)[nH][nH]c(n3)c45)CC2)cc1 59281523 NZFIMCRBWYOGGS-UHFFFAOYSA-N 439.501 0.888 0 1 ICAF CC(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C(=O)O 238743995 XEIDZCMZSFQPCS-PXWHBQHFSA-N 430.494 0.090 0 1 ICAF C/C=C/CC[C@H]1Cc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)c(O)c2C(=O)O1 653713017 KUYXZQSYCXYOTG-DUCQVDQJSA-N 440.445 0.368 0 1 ICAF COc1ccc(C(=O)N2CC[C@@H]3NC(=O)[C@@H]4C[C@@H](NC(=O)C5CCC5)CN4C(=O)[C@H]32)cc1 2356638110 RRAUOIHYVUGLFD-BVBHFADKSA-N 440.500 0.294 0 1 ICAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O 2356861407 UIRAKWOUPDCFKK-CRSSMBPESA-N 434.397 0.742 0 1 ICAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2 95900005 VOBZIGYVNKIIQF-RNCHUUSHSA-N 433.505 0.430 0 1 ICAF COc1ccc(C(=O)C2CCN([C@@H]3CCN(CC(=O)Nc4nnnn4C)C3=O)CC2)cc1 207778974 KAECKBGXSOKYSN-QGZVFWFLSA-N 441.492 0.353 0 1 ICAF CC(C)=CC(=O)N1C[C@H](NC(=O)NC(C)C)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 2356321020 HSIQRXSSGFYZFL-QRVBRYPASA-N 443.548 0.843 0 1 ICAF C[C@@H]1CCC[C@@H]2[C@H](C(=O)c3c(O)cc(O)cc3CC(=O)O1)[C@@](O)(C(=O)O)C[S@]2=O 2356335278 XBYWGNYCVAOWKJ-LBDHZMCJSA-N 426.443 0.501 0 1 ICAF COc1ccc(NC(=O)NC[C@@H]2O[C@@H]3C[C@H](CC(=O)N4CCOCC4)O[C@@H]3[C@@H]2O)cc1 2356520850 BKRXRMQTCULMCJ-VROUVPMXSA-N 435.477 0.351 0 1 ICAF CC(C)C[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)NC(C)C)CN1C(=O)c1cccn1C)C(N)=O 2356551359 BIICQPMENSNTHY-HLLBOEOZSA-N 434.541 0.332 0 1 ICAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(c1)O[C@@H](c1ccccc1)CC2=O 13322079 PKWCARAECWHBCL-OYVUGHGZSA-N 432.425 0.580 0 1 ICAF endogenous,in-man CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O 26281531 DQZLHLWLHFWIRR-YEWWUXTCSA-N 435.477 0.309 0 1 ICAF C[C@@H](NC(=O)CCCCCOP(=O)(O)O)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O 29396378 BZZAOAFSOANLEC-WDEREUQCSA-N 447.314 0.954 0 1 ICAF COc1cccc2c1CCC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271836 XCOUSHQJELVFKS-CAZQRYAXSA-N 427.461 0.936 0 1 ICAF C=C1NC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)OC(=O)[C@H](C)NC1=O 85543916 KXURJQNPXSDHDB-WBAXXEDZSA-N 431.489 0.916 0 1 ICAF biogenic CCN(CC)CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@H]3C(=O)N(CN(CC)CC)C(=O)[C@H]43)[C@H]2C1=O 169318518 MWYILWLIWSFDQH-SBGOSRAVSA-N 442.560 0.849 0 1 ICAF CC1=NC(=S)N[C@H](c2cccc(O)c2)[C@H]1C(=O)OCCOCCOCCOCCO 169720090 WYXPBXIOQPDPEP-ZWKOTPCHSA-N 440.518 0.984 0 1 ICAF N[C@H](Cc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587217501 CWUUQPSNIDSRGA-RNFRBKRXSA-N 448.661 0.678 0 1 ICAF C[C@@H]1C2=C(O)C(=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 2356635003 RYPKRVFTSZNSTR-XVHKQMFVSA-N 440.445 0.311 0 1 ICAF COc1cc(C2=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@H]3O2)ccc1O 2356825625 HTEURQIXQJPYDI-QNQZFDRPSA-N 434.397 0.748 0 1 ICAF COc1cc2nc(N3CCC(CNC(=O)C(N)=O)CC3)nc(NC[C@H](C)O)c2cc1OC 82119426 PQDMAHUDQLHZPC-LBPRGKRZSA-N 446.508 0.258 0 1 ICAF C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1S(C)(=O)=O)c1ccccc1 95881789 LURAPRBVZDLHCY-FQCQXKDLSA-N 431.514 0.649 0 1 ICAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)c3ccccc3F)O2)CC1 95887363 JLPSQBARJGYMKN-DGQTTZFYSA-N 449.523 0.739 0 1 ICAF N[C@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587217111 AXQQCVLULUTXAH-RNFRBKRXSA-N 448.661 0.678 0 1 ICAF O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c21 2356305493 ZTQGTBHHQGGBSV-QJMJFFNJSA-N 448.380 0.075 0 1 ICAF O=C1NCc2nc3ccccc3c(=O)n2[C@@H]1C[C@@]1(O)c2ccccc2N2C(=O)C3(CC3)N[C@@H]21 2356334328 DNBXNSJGLBAFPT-QATBIIFWSA-N 443.463 0.654 0 1 ICAF COCCCN1C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCOCC2)=C1C 95566661 CFUNIWMQLIIMIO-SFHVURJKSA-N 438.569 0.462 0 3 ICAF Nc1nc(N)c(CCCSc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1 4770686 GBCOEYCVWATBTJ-ZDUSSCGKSA-N 449.489 0.707 0 1 ICAF CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CC(=O)O 27717194 QTZZUVLATBLDIM-CQSZACIVSA-N 438.433 0.412 0 1 ICAF O[C@@H]1[C@@H](COc2cccc(F)c2)O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 49019617 DMXJNVKAUIRESA-SQIXAUHQSA-N 431.424 0.864 0 1 ICAF COC[C@H]1O[C@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O 49021755 ARLVVNDAGKSXKV-PPSWKLDYSA-N 425.610 0.955 0 1 ICAF CC(=O)N[C@@H]1[C@H](Oc2ccc3cc(Br)ccc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O 83260913 XCLZKJDWMYDYOK-CWQOZTLDSA-N 426.263 0.925 0 1 ICAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)c3ccc(F)cc3)O2)CC1 95885969 QGIYAQZJDNFTBG-NCYKPQTJSA-N 449.523 0.739 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2 95900116 KCSDGABLRDNFFK-MDDDDHJVSA-N 433.505 0.430 0 1 ICAF N[C@H](Cc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587219408 LBFKJSXOMVQCNS-BDAKNGLRSA-N 431.218 0.769 0 1 ICAF O=C(O)CCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](OCc4ccc(F)cc4)CN3C(=O)[C@H]2C1 2356867081 VRILHSIKELPVNM-TVFCKZIOSA-N 447.463 0.666 0 1 ICAF Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2OC2Sc3ccccc3S2)c(=O)[nH]1 28456964 MFGQCPVLDJCJBF-VRMMETCMSA-N 435.487 0.519 0 1 ICAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 100668055 ZWOLULVBRWRIAN-PJBUMPDVSA-N 443.573 0.988 0 1 ICAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)N4CCC(C(N)=O)CC4)[C@H]32)c1 2356421222 CKSOSXQMFFOGAT-ZWJWXYIHSA-N 446.573 0.201 0 1 ICAF CC(C=C[C@]1(O)[C@](C)(CO)CCC[C@]1(C)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O)=CC(=O)O 2356617615 KKXDSFAMRUKADY-JGVMTBIOSA-N 430.494 0.090 0 1 ICAF C[C@]12C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356663347 BQXLDTNVUMHVIU-WGNYBHASSA-N 448.512 0.333 0 1 ICAF COc1ccccc1N1CCN([C@@H]2[C@H](CNCc3ccccn3)O[C@H](CO)[C@@H]2O)CC1 2356830051 JDROPVIAJFUALG-AFXVXQJMSA-N 428.533 0.491 0 1 ICAF COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)NC(C)C 5398217 HTEBQGDGJDTJMD-GDBMZVCRSA-N 440.522 0.157 0 1 ICAF biogenic CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 13830246 OULMRRVPNZQUTD-QPHFJENPSA-N 436.465 0.107 0 1 ICAF O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 14645066 QFHQDJUXTPBNLQ-QSYXYHNKSA-N 434.353 0.100 0 1 ICAF COC(=O)[C@@H]1CCCN1C(=O)[C@H]1[C@@H](NC(=O)NC(C)C)CCN1C(=O)c1cccn1C 25167234 XBCIQYVXGLAOPG-BHYGNILZSA-N 433.509 0.480 0 1 ICAF biogenic O=C1[C@H](O)[C@@H]2[C@@H](O)O[C@H]3[C@@H]2N1C[C@H]3[Si](c1ccccc1)(c1ccccc1)c1ccccc1 195517319 GGPSDYYEMJFGAM-XQYJRPLHSA-N 443.575 0.446 0 1 ICAF Cc1ccccc1OCc1nc(SCC(=O)[C@@H]2C(=O)NC(=O)N(C3CC3)[C@H]2N)n[nH]1 208716900 LAZFQQYIOWHECT-JKSUJKDBSA-N 430.490 0.969 0 1 ICAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1 212441440 KTSQESOFIWWGKJ-NJNPRVFISA-N 442.564 0.351 0 1 ICAF COc1cccc(C(=O)N2C[C@H]3COCCN3C3(C2)CN(C(=O)N2CCOCC2)C3)c1 2356289072 PCPBRKQXQNCSAS-SFHVURJKSA-N 430.505 0.358 0 1 ICAF COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)N2CCOCC2)c1OC 19221175 LMYJRAINNBVMAX-SFHVURJKSA-N 448.564 0.621 0 3 ICAF COC(=O)[C@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(OC)cc2)nn1 96019841 DABVXKUDOZCETL-LJQANCHMSA-N 449.533 0.486 0 3 ICAF CC(=O)N1CCC(C(=O)N2CCN3C(=O)[C@H](Cc4ccc(F)cc4)NC(=O)[C@H]3C2)CC1 4260142 NSVFGXAGCMKKPJ-RBUKOAKNSA-N 430.480 0.165 0 1 ICAF biogenic COc1cccc(N2C(CNCCO)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 14948023 PDRINFGFCMWHJP-UHFFFAOYSA-N 445.544 0.536 0 1 ICAF NCCCC[C@@H](N)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O 26481717 BNBIQTQPUMEZAM-OTJKEOIZSA-N 426.514 0.037 0 1 ICAF O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CS(=O)(=O)c2ccccc21 29323526 FPASGSJUMIMYAZ-HOTGVXAUSA-N 446.481 0.936 0 1 ICAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 95885879 RQXRWTHAFLVOKQ-FEHORTKBSA-N 436.480 0.824 0 1 ICAF C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](O[C@]3(C)O)[C@]2(C)C(=O)C[C@H](SC[C@H](N)C(=O)O)[C@@H]12 169347873 LNMMTIYPOWPZGA-SPJSOAOUSA-N 427.519 0.790 0 1 ICAF COC(=O)N1c2ccccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@@](O)(C(=O)OC)[C@@H]5O)[C@@H]43 238753762 HVUPNDMRYTUMME-QKIVABDASA-N 426.469 0.953 0 1 ICAF COc1ccc(C(=O)N[C@@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCOCC4)N3C2)cc1 2356867366 WRALQZVGFIDNFB-LMMKCTJWSA-N 430.505 0.005 0 1 ICAF COCC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1 25413030 RVQKGNVHRISDTP-UMGGQSCQSA-N 428.493 0.406 0 1 ICAF biogenic CNc1ncnc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@@]2(COP(=O)(O)O)C[C@@H]12 27983164 FQABQZAJQNHBSV-QRIDJOKKSA-N 435.270 0.406 0 1 ICAF COC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@H]1O 59731543 LLAVOHOKWVJQBC-ZQOQTTQJSA-N 446.408 0.704 0 1 ICAF COc1cc(O)cc2c1C(=O)C[C@H](c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)O2 59777531 ZXWFRMFIGVXAJG-CFRICLJESA-N 448.424 0.286 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 95905925 YQOLNOUJVKQQLG-NZSAHSFTSA-N 432.502 0.454 0 1 ICAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3Cc3ncc[nH]3)N2C)cc1 2356299660 KXZMWVSWCNPQAZ-SFGWALBWSA-N 440.548 0.888 0 1 ICAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCN(C)CC4)[C@H](O)[C@@H]3O2)cc1 2356403369 HFQVITORXYDXOS-PTLNGURQSA-N 433.549 0.671 0 1 ICAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@H](C)C[C@@H]2OC(=O)[C@@](C)(O)CO)OC1=O 2356631449 CUCQTQQGZGBULT-YGYVELGJSA-N 440.445 0.239 0 1 ICAF CC(=CCOc1c2occc2cc2ccc(=O)oc12)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356649318 JAMDNPCHLLAAKD-VBGUPWIQSA-N 448.424 0.681 0 1 ICAF 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CC1CCN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ncccn4)CC3)C2)CC1 20533092 CHEYEVCSYAWZKN-SFHVURJKSA-N 436.582 0.814 0 1 ICAF COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 95907880 IZDDEQQHNYWURQ-OTWHNJEPSA-N 427.461 0.998 0 1 ICAF CC(=O)O[C@@H]1[C@H](C)CC[C@@]2(O)[C@@]13O[C@]1(O)C[C@@]2(C)[C@]2(O)C[C@](O)(C(C)C)[C@@]1(C)[C@@]32O 257404399 DFYFOAFKHRTQLA-ADYYEAKDSA-N 426.506 0.220 0 1 ICAF endogenous,in-man O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2OC(F)F)[C@H]1O)c1ccccc1 1857569251 JVAKSQAQPNXPOM-LZJOCLMNSA-N 436.411 0.939 0 1 ICAF CC(C)(C)OC(=O)NCCC[C@](N)(C(=O)NCCCNc1nc(N)nc(N)n1)C(F)F 40896838 DKUJQROXFMFWSG-QGZVFWFLSA-N 447.491 0.222 0 1 ICAF CC[C@H](NC(=O)CCc1ccc(-c2csnn2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O 169701559 BFJIOGLKGISOKV-GJZGRUSLSA-N 447.517 0.867 0 1 ICAF COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)coc2c1 238759654 OFUWGCQDMVDLIR-WWOGRVQXSA-N 446.408 0.353 0 1 ICAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587203914 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CC(=O)N1CCC(NC[C@@H]2O[C@@H]3C[C@H](CC(=O)NCc4ccc(F)cc4)O[C@H]3[C@H]2O)CC1 2356305621 RLOCHPAJAVYMCH-BQLVWXCYSA-N 449.523 0.718 0 1 ICAF COc1cc2c(cc1OC)CC(Nc1ncnc3c1ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)C2 25994820 PILRJYSWCIRUKA-DKXUYOFUSA-N 443.460 0.034 0 1 ICAF O=c1c(O)c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 40429090 LLYWTGQCIYPEHD-JEOGCQQLSA-N 434.353 0.100 0 1 ICAF COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)cc1 43465488 MGJLSBDCWOSMHL-BLCKVISQSA-N 430.409 0.647 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 95905930 YQOLNOUJVKQQLG-NEWSRXKRSA-N 432.502 0.454 0 1 ICAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCCN1CCCCC1 95906284 AWUGLSZAXBBVBG-DFQSSKMNSA-N 437.562 0.642 0 1 ICAF COc1ccc2cc1/C=C\NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](CCN1C(=O)[C@H](C)N)O2 238752904 UUYIEJRNXIOEOB-HALLRBERSA-N 428.489 0.482 0 1 ICAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587205106 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0 1 ICAF Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 13783909 WXXZYGGNHUPPNF-GCDPNZCJSA-N 425.854 0.118 0 1 ICAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC34CC5CC(CC(C5)C3)C4)O2)c(=O)[nH]c1=O 28864552 ZFASYKLQZUYTHE-GAFAZNFXSA-N 434.562 0.926 0 1 ICAF O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21 84386278 DEKKHCCVJAYSFH-HWWNZWAHSA-N 432.381 0.370 0 1 ICAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccncc1 95810189 NSEOCVGIAYKUAZ-QKLQHJQFSA-N 444.536 0.970 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O 299804494 VXMMQQMYEMUEHF-ODYYGVJNSA-N 448.509 0.894 0 1 ICAF CC(C)C[C@@H]1C(=O)N([C@H](CO)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473197856 HYKYFFBBNAARQD-FJIDUMEYSA-N 432.473 0.943 0 1 ICAF O=C(N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@@H](O)[C@@H]1O)c1ccc2c(c1)OCCO2 2356368139 INCZUIHOLOJHRU-DVRVPYBTSA-N 441.484 0.697 0 1 ICAF COC[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)[C@H](O)[C@H](O)[C@H]1O 2356692646 FYNOXQCSBQYADJ-SXJPZPRDSA-N 446.408 0.746 0 1 ICAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 1857636 ROBMVFWDYLGFQA-WGQQHEPDSA-N 448.435 0.425 0 1 ICAF N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O 26288497 UIVHXTHADYXNKW-QZTJIDSGSA-N 435.436 0.871 0 1 ICAF CSc1ncnc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 29558324 MBNHRZOEDIGOLA-BWZBUEFSSA-N 442.283 0.423 0 1 ICAF N[C@H](Cc1nc2ccc(F)c(Br)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587218045 FDMLQXRQBICCHP-VXNVDRBHSA-N 431.218 0.769 0 1 ICAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1 2356432724 KDHGHCIPRVPBQF-VQHPVUNQSA-N 426.437 0.678 0 1 ICAF COC[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)O[C@@H]2OC 2356448809 PJMGRTQORMIETN-RSZWOKKVSA-N 426.506 0.055 0 1 ICAF CC(=O)c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc(O)c1CCc1ccc(O)cc1 2356764737 IBJOXGCAQZPNTD-KMKNWIINSA-N 434.441 0.264 0 1 ICAF CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(CO)o1 2356873882 YJVACPDFJGKIBU-ZNLUXHQJSA-N 441.532 0.637 0 1 ICAF CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](O)c3ccccc3)CC2)cc1 199244045 LEYWWVULNSQJBU-GOSISDBHSA-N 438.527 0.657 0 3 ICAF O=c1nc(O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 5822353 IUMAVLBFWDFTEU-ZBPHCFQXSA-N 448.435 0.838 0 1 ICAF Nc1nc(O)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 29321038 HLQVKHILGYCUSU-OCCSQVGLSA-N 444.448 0.651 0 1 ICAF CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)no1 71319304 IWGWKANZPRNVTJ-UHFFFAOYSA-N 441.554 0.769 0 1 ICAF COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cn2)CC1 95576387 KIZAIPYPBOOMIP-UHFFFAOYSA-N 437.464 0.617 0 1 ICAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 95886431 VNKPIXQPVYVBER-XOUADPBQSA-N 432.926 0.774 0 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COC(=O)[C@]1(O)[C@H](O)[C@@]23CC[C@@]14N(C(=O)O)c1ccccc1[C@@]41CCN(CC[C@H]2O)[C@@H]31 2356737726 SULOEESYHUIYOE-WYXXNSJISA-N 430.457 0.059 0 1 ICAF CNCCNC(=N)N1CC[C@H](CNC)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@H](O)C(C(=O)O)=C3C1 2356840382 MQHTZJOQUSUGDS-VCTRXWGQSA-N 433.597 0.840 0 1 ICAF COc1ccc2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1 4164829 YAYJWUXAGVZHGX-PQZYZXGRSA-N 430.409 0.647 0 1 ICAF in-vitro CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCCOC)c1=O 150314087 ZCUODAVLBYLWPX-UHFFFAOYSA-N 442.447 0.954 0 1 ICAF CC(=O)Cc1cc2cccc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c2c(O)c1C(C)=O 2356703985 DBOYOVGKDXGSHO-XLIFZOOWSA-N 434.397 0.151 0 1 ICAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C)C(N)=O 28455711 XLVQVCOZHAPLOB-IPHXSNPTSA-N 438.528 0.822 0 1 ICAF COC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O 95911187 QUXWIWHCRYAGON-ABGPSEMLSA-N 438.517 0.654 0 1 ICAF biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 95918998 NDTPPCMMWLHFIY-RMNHSDLRSA-N 448.424 0.723 0 1 ICAF biogenic,in-vitro CNCCNC(=N)N1CC[C@H](CNC)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1 2356840380 MQHTZJOQUSUGDS-PDFYSTFMSA-N 433.597 0.840 0 1 ICAF CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)(C)C 13775848 AGTVEWMUFIDICN-SUZMYJTESA-N 438.447 0.136 0 1 ICAF CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1 27901968 SCJLBSUVLVWJKA-ZQIUZPCESA-N 429.564 0.487 0 1 ICAF CCN1C[C@@H]2CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 85530824 RYSNVENXHOVMMC-ZYIWJZQNSA-N 437.577 0.909 0 1 ICAF biogenic,in-vitro CC(=O)N[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 85556926 UZCRVMORNZRNBV-BKRJIHRRSA-N 448.472 0.186 0 1 ICAF biogenic C[C@H](C(=O)O)c1cccc(Oc2ccc(O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O)[C@@H]3O)cc2)c1 95618643 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HSIQRXSSGFYZFL-QYZOEREBSA-N 443.548 0.843 0 1 ICAF biogenic CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(N)cc1 72116581 JHFLYAQBLKIOKC-KJJMTIBFSA-N 441.576 0.847 0 1 ICAF CC(C)CCc1ccc2ncc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3OCCCO)[c-]2c1 85569276 FLUKEOGKMBTMEW-HIUFNZKISA-N 436.481 0.656 0 1 ICAF biogenic,in-vitro Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 95905928 YQOLNOUJVKQQLG-WDSOQIARSA-N 432.502 0.454 0 1 ICAF CO/C(=C\c1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@@H](C)O 207217462 RZCYCKGJVROPOI-DOCAZEPQSA-N 442.428 0.385 0 1 ICAF COC(=O)c1c2c(c3ccccc3c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(C)(C)CC2 2356678926 YQMADAXOMFIANY-GBGLDMQLSA-N 448.468 0.909 0 1 ICAF O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOCC1 36383270 QERUIQRPSUMMFH-QGZVFWFLSA-N 428.455 0.844 0 3 ICAF CC(C)(C)NC(=O)NC[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O 14969680 LRCDXMNIGYCPOY-LSDHHAIUSA-N 440.522 0.507 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)cc1 31460556 AQHMJUSCGYYXRM-DGHBBABESA-N 446.408 0.395 0 1 ICAF COc1ccc2c(c1)CCC[C@@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271846 BXOVOPVQYZMELM-XJSPYZKOSA-N 427.461 0.936 0 1 ICAF NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O 39808573 RBRNEFJTEHPDSL-ACRUOGEOSA-N 440.544 0.982 0 1 ICAF C[C@H](O)C(=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 43947438 XXODEMBNTRANPZ-SMBGCNFKSA-N 442.549 0.100 0 1 ICAF C[C@@H](C(=O)O)c1cccc(Oc2ccc(O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@H](O)[C@@H]3O)cc2)c1 95618642 FPPVBAMKHUAIOP-IRSWXEASSA-N 434.397 0.938 0 1 ICAF world O=C(NCC[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)c1ccc2c(c1)OCO2 95903790 CMHBXEVRBHSSGM-DOXZYTNZSA-N 428.445 0.664 0 1 ICAF CN(C)CCCNC(=O)C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 95905517 ULDPNUVREOZCAV-NJAFHUGGSA-N 431.530 0.471 0 1 ICAF O=C(/C=C\c1ccc(O)cc1)OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238787760 KFXQFMPBHLWREX-LTYKBZOCSA-N 448.424 0.033 0 1 ICAF C[C@H](O)[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H]1O 257414200 FFFIPDPCGREKEW-YQIXMOCSSA-N 432.381 0.783 0 1 ICAF endogenous,in-man O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O 263606999 RMIMRCQCZZIEDQ-BOSXTWCSSA-N 433.848 0.062 0 1 ICAF CC(C)=CC(=O)O[C@@H]1[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H]1O 2356590233 HNNKYBNBYRASRR-XAYQJVIWSA-N 430.494 0.877 0 1 ICAF N[C@H](CCC(=O)N[C@H](CSCC=Cc1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O 2356769336 BMDQMTIYUGJORV-HUUCEWRRSA-N 439.490 0.016 0 1 ICAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCc2cn(nn2)CCCC1=O 95699124 NSEOCVGIAYKUAZ-UWVAXJGDSA-N 444.536 0.970 0 3 ICAF Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)C4CCCCC4)CN3C(=O)[C@@H]21 25175488 CCTLDKQUUBXEJV-KCITZHQASA-N 441.532 0.404 0 1 ICAF biogenic CCN[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 27997985 IMPKHMMWFQRYCH-PQWXKCTQSA-N 434.489 0.659 0 1 ICAF O[C@@H]1[C@@H](/C=C/I)O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]1O 28571566 XKOCFFYCXJBIQZ-ZLCKXLNDSA-N 429.218 0.969 0 1 ICAF CO[C@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O 29410442 XHMJNSRBDLWZJG-KVRLPLMBSA-N 428.437 0.339 0 1 ICAF Nc1ncc(-c2ccc3ncc(N4CCOCC4)n3c2)cc1S(=O)(=O)N1CCOCC1 71315759 LBERSIRZAJVVTH-UHFFFAOYSA-N 444.517 0.836 0 1 ICAF NCCN1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1 96933976 ZIVJQCBRMJQCKL-UHFFFAOYSA-N 426.546 0.991 0 1 ICAF COC(=O)N1c2ccccc2[C@@]23CCN4CC[C@H](O)[C@@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 101131982 IICJDWBFZMYHKV-IFDKZNJJSA-N 444.484 0.147 0 1 ICAF C[C@H](O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H]1O 257513738 PMWOCSJXZDDAPR-BPJXLHCKSA-N 432.381 0.783 0 1 ICAF endogenous,in-man CN(C)Cc1cn(C[C@@H]2C[C@H](NC(=O)Nc3ccc4c(c3)OCCO4)[C@H](O)[C@H]2O)nn1 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NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCNCC3)cc2)s1 1857606316 PLWJDARHRMZLTH-UHFFFAOYSA-N 429.589 0.719 0 1 ICAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1)Nc1ccccc1 2356862731 HNJKNSIZPAHZGG-UYWIDEMCSA-N 428.513 0.077 0 1 ICAF COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)CSC)CCN1C(=O)CCC(=O)O)C(C)C 4151729 QYAMESKSGMTYBU-GDZNZVCISA-N 445.538 0.004 0 1 ICAF biogenic COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1O 14811716 WACBUPFEGWUGPB-OHLDOZIISA-N 446.408 0.353 0 1 ICAF endogenous,in-man NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCS(=O)(=O)N1Cc1ccccc1 113491584 PHFWBSXRDCWXMM-QZTJIDSGSA-N 429.498 0.373 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3o2)cc1O 238772455 PXOCSOFBWHOQPV-PCCBWWKXSA-N 432.381 0.699 0 1 ICAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@H](C)O)cc1 586938738 XKAGSNXWRBNXAQ-PIGZYNQJSA-N 429.462 0.948 0 1 ICAF C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1 61948378 RBRIDSDENRPBEF-YNOVSXENSA-N 426.510 0.847 0 3 ICAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C1 25202135 DQBMZIOMHKOLLH-UGFHNGPFSA-N 435.502 0.870 0 1 ICAF biogenic O=c1cc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12 59731564 ICLVCWSZHUZEFT-JOZSIVFUSA-N 432.381 0.050 0 1 ICAF CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NS(C)(=O)=O)ccc4O[C@@H]3[C@H](CO)O2)CC1 95902055 LHGLZDQGJZRLBC-BIJSTVTOSA-N 439.534 0.217 0 1 ICAF COc1c(O)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3)oc12 95919411 DIRSNBJJSCNRKL-IRMPGXFPSA-N 446.408 0.353 0 1 ICAF biogenic,in-vitro CNC(=O)N1CC[C@@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772610938 PKWFIVJEKXKYLW-OAQYLSRUSA-N 439.524 0.519 0 1 ICAF COc1ccc2cc1C=CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](CCN1C(=O)[C@@H](C)N)O2 2356474504 UUYIEJRNXIOEOB-HQJJXPTPSA-N 428.489 0.482 0 1 ICAF Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cnc2n1 1537969 NZXYSSLQUHXLRF-JTQLQIEISA-N 445.461 0.479 0 1 ICAF CO[C@@]1(NC(=O)Cc2ccsc2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 28521217 PSHTUXFVSLDCBI-ZBFHGGJFSA-N 427.460 0.099 0 1 ICAF N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NCC(=O)O)CSc3ccccc32)cc1 43062516 QFJSGCOSQSIDNM-OAHLLOKOSA-N 441.513 0.769 0 1 ICAF CN(Cc1cc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2s1)S(C)(=O)=O 82151432 BAJNVJRCNAMUSU-UHFFFAOYSA-N 435.535 0.959 0 1 ICAF CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NS(C)(=O)=O)ccc4O[C@H]3[C@H](CO)O2)CC1 95902061 LHGLZDQGJZRLBC-PFSLXQJOSA-N 439.534 0.217 0 1 ICAF CN1CCN(C(=O)C[C@@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1 95906213 CWHKXXCMZYQZOP-CGTJXYLNSA-N 429.514 0.177 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3c(O)cc(O)cc3c2=O)[C@H](O)[C@H](O)[C@H]1O 238734827 NCZJHBOLUQWVQK-SIAPDPLDSA-N 432.381 0.783 0 1 ICAF COc1cc2oc(C)c(C(=O)OCCOS(=O)(=O)O)c2cc1OS(=O)(=O)O 1857536983 CCLWZGRPKKTEQA-UHFFFAOYSA-N 426.377 0.908 0 1 ICAF Cn1c(=O)c2c(nc3n2CCN(Cc2cn(-c4ccc(Cl)cc4)nn2)C3)n(C)c1=O 1857552281 YNMJTZXCMZOEOI-UHFFFAOYSA-N 426.868 0.684 0 1 ICAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@H]1O 2356295472 VTROAQOZFDPACB-ZTCOWCNDSA-N 430.505 0.511 0 1 ICAF COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)c(C(=O)OC[C@@H](O)CO)c1O 2356803353 WZYZAQUJHLHSOR-JTQLQIEISA-N 436.369 0.345 0 1 ICAF O=C(CCN1CCCCC1)NCC[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1 95675896 RBLWVJQIFCDULU-VAMGGRTRSA-N 425.570 0.820 0 1 ICAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@@H](C)O)cc1 586939119 ZYWUWMNXAUNJMA-QLJPJBMISA-N 440.503 0.619 0 1 ICAF O=C(COc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O 2356287249 FQXNENRWCKUATN-HJNYFJLDSA-N 444.532 0.726 0 1 ICAF COc1ccc(NC(=O)NC[C@@H]2O[C@@H]3C[C@H](CC(=O)N4CCOCC4)O[C@@H]3[C@H]2O)cc1 2356520848 BKRXRMQTCULMCJ-JOMPHRNESA-N 435.477 0.351 0 1 ICAF C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 5496711 XUMWIQSSHLAZBI-KVTZNLTOSA-N 434.441 0.753 0 3 ICAF Cc1ccccc1CNC(=O)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61896980 HEOSSUJOMPVIMB-LCWAXJCOSA-N 427.457 0.316 0 3 ICAF CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1 22940125 BXLNCQMGWFYCMI-UHFFFAOYSA-N 430.490 0.207 0 1 ICAF CC(C)[C@@H](NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)O[C@@H]1O 26749687 ASGHIPSJIOETFI-BANJIEJESA-N 444.440 0.808 0 1 ICAF CC[C@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(C)CC3)c2c1=O 36067294 QKCAOZJAJQLFNS-LBPRGKRZSA-N 441.579 0.617 0 1 ICAF OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@H](c2ccc4c(c2)OCO4)CC3)[C@H](O)[C@@H](O)[C@@H]1O 59727844 DAAHQQTYFSSUOU-AUSUTTJNSA-N 432.425 0.660 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2O)[C@@H](O)[C@@H](O)[C@@H]1O 59761725 MOFOLNOWFPVLGZ-AOEKRCNNSA-N 446.364 0.142 0 1 ICAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)C 95849357 IHZJHAUAZFOSRS-IYOUNJFTSA-N 431.497 0.094 0 1 ICAF CN(c1ncnc2c1nc(-c1ccccc1)n2C)[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)C1 114583043 NVXDKPJHNLIHRT-ZNMIVQPWSA-N 432.506 0.826 0 1 ICAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)N4CCOCC4)[C@H](O)[C@@H]3O2)cc1 2356751777 NTDRQYGDOOIFQX-GCGJSEPQSA-N 449.504 0.029 0 1 ICAF O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O 3821445 QSQZXLYXKLWOQU-SJORKVTESA-N 441.440 0.688 0 1 ICAF C[C@H](O)[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O 15211213 YXFUJDVVUHPHCZ-FANORHJISA-N 443.456 0.045 0 1 ICAF biogenic CC1=C(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H](O)NC(N)=N1 40465578 BPDBWNGXRAGEHZ-QFBILLFUSA-N 432.477 0.958 0 1 ICAF CC(C)(C)OC(=O)NCCC[C@@](N)(C(=O)NCCCNc1nc(N)nc(N)n1)C(F)F 40896841 DKUJQROXFMFWSG-KRWDZBQOSA-N 447.491 0.222 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O 59735913 HHPLIFSIFJSIBY-RKLWYLGWSA-N 446.408 0.395 0 1 ICAF Cc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 238734254 LJDSWPMCIQJDAR-FHCCCVCMSA-N 432.425 0.586 0 1 ICAF Cc1cccc(-n2c(C)nc3ccc(N[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3c2=O)c1 254112498 FTJUOHLXJJXQOC-XDWAVFMPSA-N 427.457 0.214 0 1 ICAF COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3)oc12 2356535994 DGLBFMRIIDZOJI-DIINWTLSSA-N 430.409 0.647 0 1 ICAF O=C(NCc1ccccc1Cl)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61930562 DDIGRLWRXCVVPR-ICBNADEASA-N 447.875 0.661 0 3 ICAF Nc1nc(N)c2cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cn3)cnc2n1 27299207 WPCFFSKNSLGYRV-CQSZACIVSA-N 439.432 0.417 0 1 ICAF COC[C@@]1(C)O[C@](C)(n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@]1(C)O 95535402 NCBBFLUCWMIWNE-BARDWOONSA-N 432.275 0.074 0 1 ICAF Nc1nc(N)nc([C@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962700599 JZUPMLZZQQSXET-QLJPJBMISA-N 444.345 0.901 0 1 ICAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356635841 MCUQGMJUNGDJBA-XVXYKVICSA-N 428.478 0.797 0 1 ICAF CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)NC(C)C 61947085 NTGVIQCBSNLCHA-OIMFZILRSA-N 444.532 0.784 0 3 ICAF CNC[C@@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95832667 SRNCQLLCPQDCIA-FIKGOQFSSA-N 448.564 0.787 0 1 ICAF COCCNS(=O)(=O)c1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1 143388463 PAZWAMVAKGTXCG-CQSZACIVSA-N 431.522 0.993 0 1 ICAF CC[C@@H](C)C(=O)O[C@H]1C[C@@]2(CO)O[C@@H]2/C=C\[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 238741456 QSIRXVCYRWDSQH-KQDZCXOQSA-N 436.457 0.977 0 1 ICAF Nc1nc(N)c2c(n1)NC[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C2 28008483 JVKOZIXIYHORFY-SWLSCSKDSA-N 442.476 0.906 0 1 ICAF CN(C)c1ccc(-c2cn([C@@H]3C[C@H](O)[C@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1 36350121 ZWVQFRZANSMQRB-KKUMJFAQSA-N 427.350 0.027 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O 59588414 SOSLMHZOJATCCP-QMQYAAAUSA-N 432.381 0.783 0 1 ICAF biogenic,in-vitro O=C([C@H](F)CNS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccncc2)CC1 82158148 SVEGBGLWDJKPHW-CQSZACIVSA-N 434.453 0.583 0 1 ICAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 95885172 PYGOWTWOKXISMI-UKAVVXHISA-N 440.500 0.933 0 1 ICAF Cn1nc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(I)c1C(=O)O 587181168 NXYWNCPUWZXBQP-UHFFFAOYSA-N 447.214 0.914 0 1 ICAF CNc1nc(Cl)nc2c1ncn2CC=C(COP(=O)(O)O)COP(=O)(O)O 13864030 HSEYIZMENQZQTL-UHFFFAOYSA-N 443.677 0.666 0 1 ICAF O=C1C[C@H](NC(=O)[C@@H]2CS[C@H]3CC[C@H](NC(=O)OCc4ccccc4)C(=O)N32)[C@@H](O)O1 26659507 KCKKYVCCPKNMCO-OXMIBSBGSA-N 449.485 0.095 0 1 ICAF COc1ccc(-c2coc3c([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(O)ccc3c2=O)cc1 85812614 UWRLUNPRLSNXRR-IJNTTYKLSA-N 430.409 0.689 0 1 ICAF O=c1cccc2n1C[C@H]1C[C@H]2CN(CC(O)CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1 101680086 ADWHPDRLWYVEDI-JUJYPNOZSA-N 436.556 0.909 0 1 ICAF COc1ccc(C(=O)CCc2ccc(O)cc2)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1 238757650 ZZYCSCHEPKHDHN-YHINDDMVSA-N 434.441 0.395 0 1 ICAF CC(=O)c1ccc(NC(=O)N2CCN(C(C)=O)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 5413791 NFRLMIFVXCWBMI-ROUUACIJSA-N 429.477 0.349 0 1 ICAF biogenic CC(C)C[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C(=O)O)C(C)C 16025959 MKRQIDMKTSODAP-WBVHZDCISA-N 432.477 0.446 0 1 ICAF biogenic COC(=O)[C@H](C)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)c1cccs1 25429130 QDQZQAHWAYCAJT-DZGCQCFKSA-N 436.534 0.078 0 1 ICAF biogenic CCS[C@@H]1[C@H](SCC)[C@@H](CO)O[C@H]1n1cc(Cn2cc(C)c(=O)[nH]c2=O)nn1 45350252 XTLSTYQGITYTJB-IXYNUQLISA-N 427.552 0.618 0 1 ICAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1cnccn1 95677251 JKKDNXFJBMMQFP-JENIJYKNSA-N 434.518 0.625 0 1 ICAF COc1ccc2c(c1)N[C@@]1(C2=O)[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1O 103216967 XPLQKNTVQRYSHU-CTSLQZMRSA-N 427.457 0.273 0 1 ICAF C[C@@H]1C2=C(O)C(=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 2356359999 XAOOOVFRRCYNSK-UOKHPYIKSA-N 440.445 0.311 0 1 ICAF COc1cccc2c1C(=O)O[C@@H](c1ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)C2 2356604278 WKVUMMHLFACFSW-ITFFNGMMSA-N 432.425 0.328 0 1 ICAF N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O 2356817308 DJPXNKUDJKGQEE-KZNAEPCWSA-N 427.457 0.328 0 1 ICAF Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 1702726 QLPRLGAHKHCVEW-AWEZNQCLSA-N 439.432 0.849 0 1 ICAF OC[C@H]1O[C@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@@H](O)[C@@H](O)[C@@H]1O 14584321 VGSYCWGXBYZLLE-IDDOUNHJSA-N 446.408 0.204 0 1 ICAF endogenous,in-man O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 95885170 PYGOWTWOKXISMI-RMVXJAJNSA-N 440.500 0.933 0 1 ICAF O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95905919 XZLDFLWEGJHQAZ-CEXWTWQISA-N 438.500 0.694 0 1 ICAF CCOC(=O)[C@]1(C)C(=O)c2cc(N)c(N3CCN(C)CC3)cc2N(C2CC2)S1(=O)=O 169323865 BAVWRJIMDZEADA-FQEVSTJZSA-N 436.534 0.837 0 1 ICAF COc1ccc([C@H]2CC(=O)c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 257538546 SBKZROAYFHGDCO-GOVIEYFISA-N 432.425 0.580 0 1 ICAF endogenous,in-man CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2 584904635 BHYGBZMPSWVNBD-HNNXBMFYSA-N 432.366 0.034 0 1 ICAF in-vitro CC(=O)Nc1nc(O)c2nc(CNc3ccc(S(=O)(=O)NC(C)=O)cc3)cnc2n1 653834555 PMVDGIZSOMMKTR-UHFFFAOYSA-N 431.434 0.521 0 1 ICAF C[C@H]1COCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)nn1 1772642043 OVCKYSNLRUWVEM-HNNXBMFYSA-N 447.517 0.941 0 1 ICAF COc1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O 2356389316 QQDVLYDAYYEYFM-RMUZFFFSSA-N 446.408 0.353 0 1 ICAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N1C(=O)CN(CCOC)C(=O)[C@@]21C 15941139 NQYPISDMCQLZSS-OZQHCQBDSA-N 429.473 0.447 0 3 ICAF C=C1NC(=O)[C@@H](CCCc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC1=O 13312217 KXURJQNPXSDHDB-BMGDILEWSA-N 431.489 0.916 0 1 ICAF N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)o1 36107715 LEQUHZVYDXGDIT-SJORKVTESA-N 445.520 0.960 0 1 ICAF CC(C)(C)c1ccc(-c2c(C(N)=O)c3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 73169706 YSOGSMNFHQBKJS-PLRCWCRUSA-N 441.488 0.688 0 1 ICAF COC(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772649148 VWWLGMNSQARAOD-ZDUSSCGKSA-N 440.508 0.944 0 1 ICAF COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1 2356630377 NJODPRHPJQYTHX-WKASWHARSA-N 434.441 0.298 0 1 ICAF C[C@@H]1C[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@H]1O 2356774592 BCYVYVNXVHSVFF-ZATNMGDZSA-N 448.424 0.702 0 1 ICAF Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O 13560945 JAPRJDUUOBHNIG-UHFFFAOYSA-N 448.531 0.904 0 1 ICAF CN(Cc1cnc2ncnc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13860917 UVTFJYBNKBVDDC-AWEZNQCLSA-N 439.432 0.686 0 1 ICAF CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 16025736 NKLARHDZJWJDSF-XCRHUMRWSA-N 446.504 0.836 0 1 ICAF biogenic 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CCC[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OCC 43078726 ZDPVBUKGBIHSQW-FDIYLBEWSA-N 446.397 0.319 0 1 ICAF Cc1ccc2nonc2c1S(=O)(=O)NCCC(=O)N1CCN(c2ccncc2)CC1 73166807 NVPRWDHHRAXEKU-UHFFFAOYSA-N 430.490 0.943 0 1 ICAF CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1 95886842 GWPWFTDDQRQINR-HAGHYFMRSA-N 434.537 0.289 0 1 ICAF CN1CC(NC(=O)c2c(NC(=O)c3nc(C4CC4)cnc3Nc3cncnc3)cnn2C)C1 169701924 GEEDHFJOHKDCCZ-UHFFFAOYSA-N 448.491 0.917 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O 1857624461 NEPMMBQHELYZIW-IWMXTVGSSA-N 448.424 0.286 0 1 ICAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCN(C)CC4)[C@H](O)[C@H]3O2)cc1 2356403367 HFQVITORXYDXOS-GDXKHXNESA-N 433.549 0.671 0 1 ICAF C[C@H]1CCCC[C@@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 9636527 TUQQIRGJIYMMIM-BBRMVZONSA-N 436.534 0.553 0 3 ICAF CN1C(=O)[C@@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCC[C@@H]21 40918868 TVHVNHXNOLABJY-SCDSUCTJSA-N 440.503 0.397 0 1 ICAF COCC(=O)NCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12 115624174 PCYLCWNZQIOMFL-UHFFFAOYSA-N 426.477 0.792 0 1 ICAF O=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCN(C2=CC=C[CH]N2)CC1)Nc1ccccc1 2356862733 HNJKNSIZPAHZGG-YHELAOLJSA-N 428.513 0.077 0 1 ICAF COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C 2928317 XTXPCZZTDDPBDP-UHFFFAOYSA-N 431.470 0.914 0 3 ICAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N4CCN(C)CC4)N[C@@H]32)cc1 95880360 KVJOCBSGQJITAE-MPJJRAAHSA-N 438.528 0.549 0 1 ICAF CC1=NC(=S)N[C@@H](c2cccc(O)c2)[C@@H]1C(=O)OCCOCCOCCOCCO 169720087 WYXPBXIOQPDPEP-MSOLQXFVSA-N 440.518 0.984 0 1 ICAF CNCc1cc(O)c(OC)cc1C=CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@@H](C)O[C@H]1O 2356557218 FRFBCTSDDRZLDV-XYRDHZCJSA-N 425.434 0.075 0 1 ICAF COc1cc2c(oc3c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc(O)c32)c(OC)c1O 2356679644 YYJZMTBXHDRYKZ-GGVDKJFWSA-N 438.385 0.193 0 1 ICAF COc1ccc2c(c1O)O[C@H]1c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@@H]21 2356681400 SODZZSVBHUWRIB-DCMXAQMZSA-N 448.424 0.189 0 1 ICAF COc1c(-c2ccccc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2c1=O 2356726032 QECTUHFMZXVESZ-DAIWTFCYSA-N 446.408 0.353 0 1 ICAF COC(=O)[C@]1(O)[C@H](O)[C@@]23CC[C@@]14N(C(=O)O)c1ccccc1[C@@]41CCN(CC[C@H]2O)[C@H]31 2356737723 SULOEESYHUIYOE-CZMFYTFLSA-N 430.457 0.059 0 1 ICAF CC(C)NC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCNC1=O 2356851218 QFFBBOHQCULUSK-SJORKVTESA-N 430.509 0.718 0 1 ICAF O=C(NN1C(=O)C=CC1=O)c1ccccc1Nc1ccccc1C(=O)NN1C(=O)C=CC1=O 5582451 UXSOGYFOCJVJNA-UHFFFAOYSA-N 445.391 0.570 0 1 ICAF CC(C)(C)CNC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1 26378270 FJVMDHPIUBGZNK-CVEARBPZSA-N 437.541 0.781 0 1 ICAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)C 95848522 FEGVFSOLSHLDDV-KHYOSLBOSA-N 445.524 0.022 0 1 ICAF CS(=O)(=O)c1ccc(OC[C@@]2(CNC(=O)N3CCOCC3)C[C@H](O)[C@H](O)C2)cc1 2356594269 NNOYROBEYRJARA-IZZQQSIFSA-N 428.507 0.013 0 1 ICAF CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763390 SRRJCHGGTPFZSS-HOCLYGCPSA-N 433.465 0.949 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)ccc1O 33832036 OOZLPFOTSYKMTJ-USOFNBIVSA-N 448.380 0.403 0 1 ICAF biogenic,in-vitro C[C@@H]1C[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2cc(O)cc(O)c2)[C@H](O)[C@H](O)[C@H]1O 59586151 BCYVYVNXVHSVFF-MEXKWHEESA-N 448.424 0.702 0 1 ICAF biogenic,in-vitro CC[C@@H](C)[C@H](NC(=O)[C@@H]1O[C@@H]1NCCc1ccc(O)cc1)C(=O)N1OCC[C@@H]1C(=O)O 169687106 FGRQKXSSOJOAGK-ZXBXUNHQSA-N 435.477 0.397 0 1 ICAF C[C@@]12[C@H](C3=CC(=O)OC3)CC[C@]1(O)[C@@H]1CC[C@H]3[C@H](O)[C@@H](O)CC[C@]3(C(=O)O)[C@H]1C[C@H]2O 2356329866 ANGOZLWQFPYQFM-XJIPXVKQSA-N 436.501 0.611 0 1 ICAF COC(=O)N1c2c(O)cccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 2356380250 XTDDNOQQEPHJBD-WCLPJODISA-N 442.468 0.658 0 1 ICAF CC1=C2C[C@H]([C@@H](C)C(=O)O)[C@@H](C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C=C2CCC1 2356675202 KRIIHCDVUZEPQL-MFIJQZIGSA-N 426.462 0.113 0 1 ICAF CC(C)[C@H]1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2coc3c2[C@]1(O)C[C@H](C)C3=O 2356778999 JBUVKQXZDBQUJY-HZPJHCSXSA-N 426.462 0.223 0 1 ICAF CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1 4111935 ALMFKUDQRLYYHG-CYBMUJFWSA-N 436.490 0.810 0 3 ICAF OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5cc6c(cc54)OCO6)ncnc32)[C@H](O)[C@@H]1O 13649437 OEIZOYDXWDYTCO-SEYPNCJNSA-N 427.417 0.266 0 1 ICAF Nc1nc(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 31870794 ATCVFVUEODILGB-GZHDQSLTSA-N 447.451 0.714 0 1 ICAF COCC(=O)N1[C@H](C(=O)NCc2ccccc2Cl)[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]21 95794573 JHJLGUAQWQLJOT-YJPXFSGGSA-N 445.903 0.955 0 1 ICAF COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1 101272152 INQAREWWDULMAD-UHFFFAOYSA-N 441.467 0.544 0 1 ICAF in-vitro O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCCCN4CCOCC4)nc23)N1 205024198 SNLSPSNOPDQAMY-UVTDQMKNSA-N 427.469 0.013 0 1 ICAF N[C@H](Cc1nc2ccc(Br)c(O)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587222715 ZMLHRAFFEIHVTD-APPZFPTMSA-N 429.227 0.335 0 1 ICAF CC(=O)[C@H](C)N1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1CN1CCN(c2cccc(Cl)c2)CC1 618015656 DMAOLDUXLALQDV-NUDXDXSLSA-N 448.955 0.547 0 1 ICAF CCCc1nc(C)cc2c1C(=O)c1cc(=O)c3c(c(O)c1-2)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@]31O 2356327639 FSBWLHLWIYLPKF-PWRWCSNFSA-N 441.436 0.666 0 1 ICAF CNc1ncnc2c1ncn2CCCC(COP(=O)(O)O)COP(=O)(O)O 13805502 HMFZNZUKJGTCDC-UHFFFAOYSA-N 425.275 0.483 0 1 ICAF COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3C2=O)cc1 59729188 HFGKWDADYLJTEW-XUAMWXHYSA-N 432.425 0.233 0 1 ICAF CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 95554788 JTAHEIJADDRTHP-XNIJJKJLSA-N 440.526 0.676 0 1 ICAF O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 204728279 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O=C(C[C@@H](O)CCc1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356403205 CABXUTKOESVLFT-QTSAQZNOSA-N 432.469 0.432 0 1 ICAF N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(NS(=O)(=O)c3ccccc3)C2=O)cc1 13526765 VXKMXFJLCYSEMY-QGZVFWFLSA-N 445.501 0.098 0 1 ICAF CN1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4ccc5[nH]ncc5c43)cc2)CC1 14945785 RUOIDLYFQJFGQQ-UHFFFAOYSA-N 439.501 0.937 0 1 ICAF OC[C@H]1O[C@H](n2cnc3c(NC[C@]4(O)CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 48995389 OWHFOAHUKOQIKB-ICAIUHKLSA-N 441.488 0.464 0 1 ICAF O=C1[C@H]2[C@H]([C@@H]3C=C[C@H]2[C@H]2C[C@H]32)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 100668059 ZWOLULVBRWRIAN-IOXPTURASA-N 443.573 0.988 0 1 ICAF CN(c1cccc(OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1)S(C)(=O)=O 218919951 GFKDIZRIYPKLBK-FQEVSTJZSA-N 447.557 0.997 0 1 ICAF O=C(C=Cc1ccc(O)cc1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356564619 VYZFHELHXQAGAS-KMKNWIINSA-N 432.425 0.328 0 1 ICAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O 2356723946 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COc1ccccc1C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2OC)O[C@H](CO)[C@H](O)[C@H]1O 2356659723 PFCSXEHYSMLSCG-GOYZHWMFSA-N 448.424 0.525 0 1 ICAF COc1ccc(C(=O)N2CCN(C(=O)NC(C)C)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1 5413839 YUYONZWQTQKRQG-ZWKOTPCHSA-N 445.520 0.334 0 1 ICAF biogenic C[C@@H](O)[C@@H]1NC(=O)[C@@H](N)Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O 15211209 YXFUJDVVUHPHCZ-XJSCNUFRSA-N 443.456 0.045 0 1 ICAF COc1cc([C@H]2Cc3cccc(O)c3C(=O)O2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 34445204 XAKXCHKSCSUXEW-IMTMFTDZSA-N 448.424 0.034 0 1 ICAF CC[C@@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O 66079727 PKJPSVQTYXYOTO-WWGRRREGSA-N 442.513 0.234 0 1 ICAF COc1cc2c(cc1O)-c1ccccc1CC=C2CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95572433 JGDPINWXRGNXOI-XNBWIAOKSA-N 430.453 0.824 0 1 ICAF CC1=C(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H]2C(=O)NC(N)=N[C@H]2N1 100712948 OMHZMMMKMRPSKH-CORIIIEPSA-N 447.473 0.048 0 1 ICAF C=c1c(C(=O)OC)c(O)/c(=C/c2ccc(CNC(=O)C(=O)OCC)o2)n1-c1ccccc1 169688821 STTLXVSWOQMQBG-PDGQHHTCSA-N 438.436 0.981 0 1 ICAF CN(C)S(=O)(=O)c1ccccc1OCC(=O)NC[C@H](O)CN1CCc2ccccc2C1 218913645 DHMXPMYEMYHGNF-IBGZPJMESA-N 447.557 0.851 0 1 ICAF COC(=O)c1cc(Cl)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 587217022 ALQZGSDULZCCAR-UWVGGRQHSA-N 426.813 0.827 0 1 ICAF CN1[C@H]2CCN(Cc3ccc(C(=O)O)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCOCC1 2356835826 KUMVOFTVLDFALZ-SVFBPWRDSA-N 444.532 0.397 0 1 ICAF CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 14613173 NYWDXRKGBVXINM-QXDZREBPSA-N 434.441 0.613 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)cc1 16036067 IWMSZVRUSOTVJA-LSDHHAIUSA-N 427.527 0.131 0 1 ICAF biogenic Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@@](=O)CSC1CCCCC1 26162524 QPZXFLRROOIKFX-GVQBHOBJSA-N 429.564 0.634 0 1 ICAF Nc1ncnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1NC(=O)c1ccccc1 27303152 KKQRUORTZPUJJP-XQDRIVNHSA-N 449.265 0.220 0 1 ICAF N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 39807978 DJPXNKUDJKGQEE-KURKYZTESA-N 427.457 0.328 0 1 ICAF biogenic CC1=C(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@H](O)NC(N)=N1 40465575 BPDBWNGXRAGEHZ-LPHOPBHVSA-N 432.477 0.958 0 1 ICAF O=c1c(O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12 59771261 HSBPTANNLNRKFF-JGRMQFMMSA-N 434.353 0.100 0 1 ICAF biogenic COc1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@@H](c1ccc(O)cc1)O2 257679253 YKLXLXHFKNDXOH-ZIHIIWQKSA-N 448.424 0.286 0 1 ICAF endogenous,in-man O=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H]2O)cc1 2356358071 MZTWPATZCJDWOC-KHSAKVFQSA-N 430.409 0.648 0 1 ICAF C[C@@H](OC(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1 2356632857 IPFQAUNKOWALJM-UOZLTLDPSA-N 432.425 0.932 0 1 ICAF COC[C@H](OC)[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@@H](OC)[C@@H]1OC)[C@H](C)OC 2356656152 QFICNAXZUDDVQT-WQYYMTRJSA-N 440.530 0.499 0 1 ICAF CO[C@@H]1[C@H](O)C(C)(C)[C@]2(O)[C@H](OC(C)=O)C[C@@]34C[C@](C)(O)[C@@H](CC[C@@H]3[C@](C)(O)[C@@H]12)[C@H]4O 2356713308 FCIOTEDCVACDJA-NFBULCKGSA-N 442.549 0.364 0 1 ICAF O=C1C[C@H](c2ccccc2)Oc2c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 2356787993 WBBLPINSGDOGIE-XXVDUXKUSA-N 448.380 0.075 0 1 ICAF O=C(O)CC[C@@H]1NC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)CCN2C1=O 2356821339 FZOJMTXXZQVZBL-XBFCOCLRSA-N 429.882 0.341 0 1 ICAF COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O 13686315 SESOMNINYWTXPA-OZSDWXKXSA-N 434.884 0.926 0 1 ICAF CCNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 13776837 VFEOMJBNUNVQAO-DJLDLDEBSA-N 439.258 0.133 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2c(O[C@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)c(O)ccc12 59587040 CPJTYCUMYVRZDT-SRCIIISFSA-N 432.381 0.050 0 1 ICAF biogenic,in-vitro COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)oc2c1 59729813 NCWUWWMZUSHZKJ-WFMNFSIZSA-N 446.408 0.353 0 1 ICAF O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 2356784842 QJSUUYYTPBALTL-DNQDSGMMSA-N 432.381 0.050 0 1 ICAF N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O 4962312 IQORHLMJMXHNJX-STQMWFEESA-N 431.898 0.451 0 1 ICAF CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCC2(CC1)OCCO2 20581792 JZTNUZKHRADZDD-UHFFFAOYSA-N 428.507 0.410 0 1 ICAF O=C1N[C@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CS(=O)(=O)c3ccccc3)C[C@H]12 25221523 NDSKXHQWAPUBGZ-RTBURBONSA-N 441.509 0.241 0 1 ICAF biogenic Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](NC(=O)CCCCc2ccccc2)[C@@H]1O 27206873 UJEDGPKFDAGKNP-JXNBOPDTSA-N 426.477 0.557 0 1 ICAF N=C(N)NCCCCC1=NO[C@H](C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 28019922 WNZNRAZDYWKZAA-HOTGVXAUSA-N 448.480 0.280 0 1 ICAF O=c1cc(-c2ccc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12 2356508494 HNKDRQSWUIOLPD-RQSWOZRGSA-N 432.381 0.092 0 1 ICAF COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1 2356630375 NJODPRHPJQYTHX-BFUMZIPPSA-N 434.441 0.298 0 1 ICAF Cc1c(O)ccc2c1CCc1c(C)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(CO)c1-2 2356750859 IXDISBIVWBTTGV-ZADIZFFCSA-N 432.469 0.446 0 1 ICAF CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(CCN2CCOCC2)CC1 199215864 QFNMSLXQKUODNY-LJQANCHMSA-N 443.552 0.834 0 3 ICAF C=CCNC(=O)N[C@@H]1C[C@@H](C(=O)N2CCC[C@H]2C(=O)OC)N(C(=O)c2cccn2C)C1 25169206 JYMGGODJIQQDCC-PVAVHDDUSA-N 431.493 0.257 0 1 ICAF biogenic CCCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC 40860044 DTPHGSQWPXFANX-OJRASUONSA-N 431.482 0.975 0 1 ICAF COc1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)O)c1 238773534 AIPCQJMCAJYCGF-ZIKOTGLESA-N 434.397 0.437 0 1 ICAF N=c1nc(O)c2nc(SCC=Cc3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 2356741113 LERQYANQLBUZFN-LRCAOYNASA-N 431.474 0.361 0 1 ICAF 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@H](OC)[C@@H]23)[C@@H]14 263591892 XRARAKHBJHWUHW-IERSJJLMSA-N 437.577 0.502 0 3 ICAF Nc1nc(=O)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 13514732 BHDZQFSNQPIPGI-HNNXBMFYSA-N 439.428 0.733 0 1 ICAF Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br 13520213 PUGUGQZVQLLOFL-UHFFFAOYSA-N 448.733 0.984 0 1 ICAF COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14719011 ABRULANJVVJLFI-PWYOMFLFSA-N 446.408 0.395 0 1 ICAF CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@@H](O)[C@@H]1O 40408607 BXGDBGZIXPLOEM-UYAYXHRUSA-N 432.868 0.765 0 1 ICAF C[C@H]1C[C@@H](Nc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2)c2ccccc21 114583221 WNZNEVRCJCVOAI-XFSAQYDISA-N 449.533 0.879 0 1 ICAF O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 257430069 GWACEFYEIOPAJV-TXZRGUEPSA-N 444.392 0.367 0 1 ICAF endogenous,in-man O=c1c(-c2ccc(O)cc2)coc2c(O[C@@H]3O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]3O)c(O)ccc12 2356314077 CPJTYCUMYVRZDT-HVHLAFJNSA-N 432.381 0.050 0 1 ICAF COc1ccc2c(c1O)OC[C@H]1c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@@H]21 2356509644 WRUJFZYOVOGFNZ-DCMXAQMZSA-N 448.424 0.189 0 1 ICAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(CC(C)(C)C)C3)C2=O)cc1 2356759656 LFRRZKMUHXJQCY-QZTJIDSGSA-N 429.517 0.878 0 1 ICAF N[C@@H](CCC(=O)N[C@@H](CSCc1cccc(Cl)c1)C(=O)NCC(=O)O)C(=O)O 4962319 DFKAGUHANDTHPB-STQMWFEESA-N 431.898 0.451 0 1 ICAF NCCC[C@@H](C(=O)O)N1Cc2cc(NC[C@H]3CNc4nc(N)[nH]c(=O)c4C3)ccc2C1=O 13800196 DICBKNYXDPKLRB-ZBEGNZNMSA-N 441.492 0.196 0 1 ICAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 95676658 XDZGUUVZSOVFIF-SXLOBPIMSA-N 449.529 0.984 0 1 ICAF CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1 95886844 GWPWFTDDQRQINR-NMLBUPMWSA-N 434.537 0.289 0 1 ICAF Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)C3CCCC3)O2)c1 95886991 FKGLBMYUGFJIMO-BURNTYAHSA-N 448.564 0.795 0 1 ICAF CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 95906395 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0.649 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)c(O)cc(O)c12 2356707963 COQZFYPWPVGBOX-AEAOUCQESA-N 432.381 0.092 0 1 ICAF COCCNC(=S)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(C2=CC=C[CH]N2)CC1 2356869483 XMTOTNUFLULZEM-AQNXPRMDSA-N 433.646 0.587 0 1 ICAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(O)nc(O)nc3[nH]2)cc1 586940357 NOEPKKGGHPGQER-LBPRGKRZSA-N 432.462 0.715 0 1 ICAF Cn1c(=O)c2cc([C@]3(C)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)n(C)c2n(C)c1=O 963240809 ZNXPNGXLLBGGOZ-UZUQRXQVSA-N 433.468 0.986 0 1 ICAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@H]2[C@H]1O)Nc1cccnc1 2356290146 KHVJGFLIELWTJG-BIYBGRMPSA-N 426.420 0.747 0 1 ICAF COC(=O)N1c2ccccc2[C@]23CCN4CC[C@H](O)[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 2356545301 IICJDWBFZMYHKV-UGYRKJLPSA-N 444.484 0.147 0 1 ICAF CC(=O)N[C@@H]1[C@H](O[C@H](C)C[C@@H]2C[C@H](C)[C@@H]3CCC(C)=C[C@@H]3O2)O[C@H](CO)[C@@H](O)[C@@H]1O 2356867091 VRMQEAKUIZSPBV-QZDVMYKUSA-N 427.538 0.875 0 1 ICAF Cn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)CC(C)(C)C)[C@H]3C(=O)N2C1 36353268 KTUKXRKCCZNLEK-GZOSKZMVSA-N 429.521 0.260 0 1 ICAF biogenic O=C(O)[C@@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)[C@H](O)[C@H](O)[C@@H]1O 59731568 NKRGFKAFZUDVES-TWHPPBISSA-N 446.364 0.142 0 1 ICAF CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCCN1CCCNC1=O 66076025 RIBDYTODEHUADD-INIZCTEOSA-N 442.409 0.127 0 1 ICAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 95865082 MPWFXDBPPWGUQP-KRWDZBQOSA-N 445.545 0.842 0 1 ICAF CN(C)c1ccc(-c2cn([C@@H]3C[C@@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1 169713175 ZWVQFRZANSMQRB-KFWWJZLASA-N 427.350 0.027 0 1 ICAF CN(C)CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]12 2356818333 DSQZRLKCRPVXOD-LFDJNIOPSA-N 444.561 0.544 0 1 ICAF CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C 8604072 CGRUKNAZOZEDPL-UHFFFAOYSA-N 434.449 0.636 0 1 ICAF O=C(O)C[C@@H](NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cccnc1 28378320 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CNc1ncnc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@@]2(COP(=O)(O)O)C[C@H]12 100846686 FQABQZAJQNHBSV-RVBSWOSCSA-N 435.270 0.406 0 1 ICAF CCc1nc(N2C[C@H]3[C@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F 219511269 IDERUORRFCXPDI-IFXJQAMLSA-N 434.497 0.861 0 1 ICAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1O 238769685 YKOWBKFKXBRZQS-FBQDUUAQSA-N 448.380 0.403 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3C[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 2356320262 RSOCDQIPKCVNII-BSRCCHLWSA-N 430.409 0.714 0 1 ICAF COc1ccc([C@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1 2356630376 NJODPRHPJQYTHX-CQAWUWFISA-N 434.441 0.298 0 1 ICAF C[C@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCCn1ccnc1 95600248 HUYTVMYOBOATOH-HXUWFJFHSA-N 433.534 0.452 0 3 ICAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 95676186 ZYZRAOAZZGCSLT-WDSOQIARSA-N 434.518 0.678 0 1 ICAF CNC(=O)Nc1ccc(C(=O)NCCNC[C@H](O)COc2cccc3c2OCCO3)cc1 96933228 VJKRNIJLCRHTCF-KRWDZBQOSA-N 444.488 0.968 0 1 ICAF Cn1nnnc1N1CCN(CCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5CC[C@H]54)[C@H]3C2=O)CC1 195177571 MQRACMAOAZHKAG-BDPHEOEISA-N 425.537 0.556 0 1 ICAF Cn1cccc1C(=O)N1CCN(C(=O)c2cccs2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1 5413950 SPAQJSZMULPUEG-GOEBONIOSA-N 443.529 0.448 0 1 ICAF biogenic C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)C(=O)OCc1ccccc1 40465650 LJKOGPAUKUBKDJ-KSSFIOAISA-N 427.457 0.195 0 1 ICAF COC(=O)[C@@H](N)Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 73196969 KIPOXOQOGDUCFB-BGPCXKNESA-N 438.377 0.513 0 1 ICAF O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])cc1)C(=O)O)C(=O)O 101517491 BQJLVCYAYCTTKJ-IIJNUGBPSA-N 440.415 0.796 0 1 ICAF Cc1c(C)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c(C(=O)CCc2ccc(O)cc2)c1O 2356372347 CGPSNXGQDOLSHT-ACYMDBPDSA-N 448.468 0.751 0 1 ICAF COc1ccc([C@H]2CC(=O)c3c(cc(O)cc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)cc1 2356440558 HHQBGPCJPMMFOL-OSCLXRHKSA-N 448.424 0.286 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)c12 2356445413 ATZZRHLIRRPCRD-GMIXLPSWSA-N 432.381 0.092 0 1 ICAF COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1 13656309 PGQJVHAXYVQHBP-PCMMCCAGSA-N 427.413 0.525 0 3 ICAF Nc1nc(N)c2c(CNCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1 13603570 KJKYBYBHOJCFEZ-ZDUSSCGKSA-N 442.432 0.725 0 1 ICAF O[C@@H]1[C@@H](CSc2ccccn2)O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 49015046 XRCPFVLMWWSWRO-NSDPQSHHSA-N 430.490 0.834 0 1 ICAF CC(=O)N1C[C@H](F)[C@@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772654569 VTJSSQAKYBEUTA-HOTGVXAUSA-N 428.472 0.284 0 1 ICAF CN1CCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2[C@@H]1Cc1ccc(O)cc1 2356675841 HWKIERCNYOLMLM-NDIHTTOJSA-N 447.484 0.048 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2c([C@H](O)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(O)cc(O)c12 2356678248 YHDCEFWHKPFDLZ-VDRYQNKJSA-N 432.381 0.092 0 1 ICAF O=C(C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95907947 UEFYVKPABFDPGA-LQWHRVPQSA-N 439.468 0.860 0 1 ICAF 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@H](OC)[C@H]23)[C@@H]14 101899192 XRARAKHBJHWUHW-IFNDUQATSA-N 437.577 0.502 0 1 ICAF NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12)C(=O)N1CCC[C@H]1C(=O)O 36222750 BVDOPARIEDEZMW-SZMVWBNQSA-N 431.493 0.043 0 1 ICAF COc1cccc2c1[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C 40891562 DGMFQFKGYGSDTA-JOCHJYFZSA-N 435.440 0.996 0 1 ICAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cnccn1 95906583 MJIDJQVETQRLOT-LESCRADOSA-N 438.481 0.623 0 1 ICAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]43)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 169336750 ZWOLULVBRWRIAN-BOQPXBONSA-N 443.573 0.988 0 1 ICAF O=C(O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 12153664 JBFOLLJCGUCDQP-WXRGLTTHSA-N 446.364 0.142 0 1 ICAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCCCc2ccccc2)[C@@H]1O 27206868 UJEDGPKFDAGKNP-NHAHXKBOSA-N 426.477 0.557 0 1 ICAF CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CNC(=O)N2)c1 29049511 WCVFUXDBYVQDOO-PCCBWWKXSA-N 425.533 0.612 0 1 ICAF CSc1ncnc2c1ncn2[C@@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 40655832 MBNHRZOEDIGOLA-CSMHCCOUSA-N 442.283 0.423 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3o2)cc1 59732114 ADCCDGCXRFALSQ-IIERAYBDSA-N 446.408 0.395 0 1 ICAF O=C1C[C@H](c2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc2)Oc2cc(O)cc(O)c21 65748014 DFIUUCDSSKATFP-TZLUJLGRSA-N 448.380 0.075 0 1 ICAF in-man O=C1C[C@H](c2ccc(O)cc2)Oc2c(O)ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c21 95921662 BRFXJNCXMFMXSV-KHSINOLDSA-N 448.380 0.075 0 1 ICAF CNc1cc(=Nc2cccn(-c3ncc(F)cn3)c2=O)[nH]n2c(C(=O)NC3CC3)cnc12 1857539797 WXPIBXQFPHUCIN-UHFFFAOYSA-N 435.423 0.909 0 1 ICAF COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356546646 PFBCWAXHYYPDIO-OHHNFCFSSA-N 434.397 0.437 0 1 ICAF Cc1occc(=O)c1O[C@H]1O[C@H](CO)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O 2356581996 SDBQYVXWMRNYEI-NRJJLHBYSA-N 434.397 0.097 0 1 ICAF COC(=O)[C@@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(C)cc2)nn1 96019821 ZAHQCXIPRFUMPZ-IBGZPJMESA-N 433.534 0.786 0 3 ICAF O=C(NCCc1ccncc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]1N2 95879259 FMTIULGPKGDKQP-WKDRNLAYSA-N 431.496 0.915 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2 95900117 KCSDGABLRDNFFK-TXDFXGTJSA-N 433.505 0.430 0 1 ICAF CC(C)(C)C(=O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21 210632024 RRYMSQLTJZIHFM-WQVCFCJDSA-N 425.489 0.856 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)oc2c1 238762611 KRISWBIWIPUPNR-OCVXTVMPSA-N 446.408 0.353 0 1 ICAF Cc1oc(=O)c2c(c1C)O[C@@]1(C)[C@H](C2=O)[C@@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@@]2(O)[C@H]1O 473172656 YOSOWEHAEZDGPS-WHIYRLCQSA-N 434.441 0.248 0 1 ICAF CNC(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772618803 AJWHHNGOLBVYES-ZDUSSCGKSA-N 439.524 0.517 0 1 ICAF COc1ccc([C@@H]2Cc3cccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1O 2356751882 VCSSIMKISKEQEO-ZYTTUEFQSA-N 448.424 0.034 0 1 ICAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95907948 UEFYVKPABFDPGA-WAOWUJCRSA-N 439.468 0.860 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c(F)c2[nH]1)C(=O)O 587219336 KJORQQWHBRIDHW-CBAPKCEASA-N 431.218 0.769 0 1 ICAF Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356440127 OTEDOZYVCYGPKP-KICJWFCVSA-N 448.424 0.291 0 1 ICAF COC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2 2356491302 GRMLBPAIEMVEHI-WITZFNELSA-N 438.517 0.653 0 1 ICAF COc1cc([C@H]2Cc3cccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)ccc1O 2356609654 ISPNJYWMDLBLMQ-WMMKVXDMSA-N 448.424 0.034 0 1 ICAF CS(=O)(=O)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 1772580883 PLVDSROZZVHSLN-JYRKZWEQSA-N 432.542 0.920 0 1 ICAF C[C@@H]1C2=C(O)C(=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 2356635004 RYPKRVFTSZNSTR-YSQZCGNNSA-N 440.445 0.311 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](CO)O[C@@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H]1O 14503592 TXIKDCCKEBXQGU-XLWWBJCMSA-N 446.452 0.721 0 1 ICAF endogenous,in-man CC(C)[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1 27525083 AHVUGWNZVZBUAL-CZUORRHYSA-O 448.554 0.905 0 1 ICAF CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](C(=O)NCc2cccc(F)c2)[C@@H](O)[C@@H]1O 40937821 RHSIETIEHQQGAC-JRATXPSKSA-N 436.831 0.596 0 1 ICAF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 49601377 YLOZPZMPWNUOJV-DRASZATQSA-N 446.408 0.353 0 1 ICAF CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95861764 SRNCQLLCPQDCIA-LLGFUMIMSA-N 448.564 0.787 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95900118 KCSDGABLRDNFFK-YZYYZOEUSA-N 433.505 0.430 0 1 ICAF Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)C(N)=O)cc1 1857615504 RXJJNUZQTNCKFP-RTBURBONSA-N 443.525 0.930 0 1 ICAF COc1ccc2c(c1O)O[C@@H]1c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21 2356681398 SODZZSVBHUWRIB-BLNVUFAWSA-N 448.424 0.189 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3[C@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)c(O)cc(O)c12 2356707966 COQZFYPWPVGBOX-ZLZXIGQQSA-N 432.381 0.092 0 1 ICAF OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)C(O)=C3)[C@@H](O)[C@H](O)[C@H]1O 2356844345 NTWQGSMTEDVGPH-BCRJPVCJSA-N 434.397 0.309 0 1 ICAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)c1ccncc1 61945488 IGJDKOMBBXSAPT-ZWOKBUDYSA-N 444.536 0.970 0 3 ICAF 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COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@@](O)([C@@H]2CN2)CC(=O)[C@@]31O 169296236 UYHQCZYRKRLVIT-RPQOGWJDSA-N 445.424 0.430 0 1 ICAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2C=C[C@H](O)[C@H](C(=O)O)O2)C=C[C@H]3[C@H]1C5 195161064 JRUSFQONCCTPAF-SMQJHWJPSA-N 427.453 0.949 0 1 ICAF O=C1O[C@H](c2ccc(F)cc2)CN1c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1772632283 ZKYYBLDNDWMVMH-IEJRGFGGSA-N 435.404 0.702 0 1 ICAF C[C@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)NCCCNC(=O)c1cccc(O)c1O 14696617 QSJOEQXFYCTBSY-BDJLRTHQSA-N 429.429 0.979 0 1 ICAF biogenic O=C(NC(=O)Nc1ccc(N2CCOCC2)cc1)NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 28820250 UNSYRRHQAWHTJI-QKPAOTATSA-N 432.433 0.759 0 1 ICAF Nc1nc2nc(C(=O)NCc3ccc(C(=O)NCCNc4ccccc4)o3)cnc2c(=O)[nH]1 84739426 ISNYIRUAGWRLMS-UHFFFAOYSA-N 448.443 0.660 0 1 ICAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@H](C)O)cc1 586938735 XKAGSNXWRBNXAQ-APPDUMDISA-N 429.462 0.948 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c(O)c2[nH]1 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O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@H](CO)O[C@@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H]1O 14503589 TXIKDCCKEBXQGU-JYHSOJPFSA-N 446.452 0.721 0 1 ICAF endogenous,in-man CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)N[C@@H]2CCCCNC2=O)cs1 82071038 VQDUWDQFCGDPDJ-CHWSQXEVSA-N 441.579 0.416 0 1 ICAF O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N(CCN1CCOCC1)CC2 95594269 TWQMEWJSKZROCG-UHFFFAOYSA-N 444.463 0.411 0 1 ICAF O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 211369652 HPPQTJSDCSGPAX-PKTZIBPZSA-N 449.507 0.999 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(F)c(Br)c2[nH]1)C(=O)O 587218954 JEDMCUUVDYQTGN-VXNVDRBHSA-N 431.218 0.769 0 1 ICAF CC(=O)NCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(C(C)C)cc3)[C@H]21 2356850961 QCKDZUDLFOJPPO-BCYZHJNNSA-N 434.562 0.236 0 1 ICAF O=C(O)Cn1c(=O)c2ccccc2n(Cc2nc3ccccc3n2CCn2cnnn2)c1=O 28824526 NWEONOGQPKPBJU-UHFFFAOYSA-N 446.427 0.333 0 1 ICAF O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21 65748019 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Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49032580 SJMVCDOAQMYAKZ-OYRIPWCXSA-N 429.477 0.812 0 1 ICAF O=C(N[C@@H]1CC[C@@H](CCNC(=O)c2cnccn2)O[C@@H]1CO)c1ccc2c(c1)OCO2 95677314 OAEJMSHQDKFBTQ-QMTMVMCOSA-N 428.445 0.664 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 95905927 YQOLNOUJVKQQLG-YTQUADARSA-N 432.502 0.454 0 1 ICAF COc1ccc([C@H]2COc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1 257493296 NJODPRHPJQYTHX-QFKVDQMYSA-N 434.441 0.298 0 1 ICAF endogenous,in-man CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(CO)o1 2356873880 YJVACPDFJGKIBU-NQSCKRDGSA-N 441.532 0.637 0 1 ICAF CC(C)[C@H](NC(=O)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 13762502 PTRRHXKYMLIXCK-TUAOUCFPSA-N 437.415 0.475 0 1 ICAF COc1ccc2c(c1)CCC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271849 BXOVOPVQYZMELM-PATGGNKXSA-N 427.461 0.936 0 1 ICAF CCOC(=O)N1CCC(/N=c2/c(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(O)c2=O)CC1 103533160 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CC(=O)Cc1cc2cccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c2c(O)c1C(C)=O 83923437 DBOYOVGKDXGSHO-TWHPPBISSA-N 434.397 0.151 0 1 ICAF in-vitro O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cnccn1 95906590 MJIDJQVETQRLOT-YXJHDRRASA-N 438.481 0.623 0 1 ICAF CCOCC[C@]1(Oc2ccc(Oc3ccc(C(N)=O)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101011950 HMJIPPQTLJLPNE-VGOFRKELSA-N 441.440 0.675 0 1 ICAF CS(=O)(=O)c1ccc(OC[C@@H]2C[C@H](NC(=O)COc3ccccc3)[C@@H](O)[C@H]2O)cc1 2356290131 KBOCVFVCZOVXBY-VUBIOCNBSA-N 435.498 0.774 0 1 ICAF CN(C)S(=O)(=O)N(C)[C@H]1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 3842371 JSXPFHIXBFABPT-ZDUSSCGKSA-N 439.469 0.201 0 1 ICAF COc1ccc([C@H]2Oc3cc(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C(=O)[C@@H]2O)cc1 14728227 KDOAIGQCYMINEB-GTBJYBJZSA-N 448.424 0.284 0 1 ICAF endogenous,in-man C[C@@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O 26664247 DELHARVJPRTCGI-XCGRYBKZSA-N 433.461 0.433 0 1 ICAF Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 40917434 NJZPEYYRVZHUEO-OCCSQVGLSA-N 443.464 0.528 0 1 ICAF C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc23)[C@@H](O)[C@H](O)[C@H]1O 59771299 PJZKCQPCHMMPJZ-ZMHZLERGSA-N 448.380 0.489 0 1 ICAF CC1=C(Sc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@@H]2C(=O)NC(N)=N[C@@H]2N1 169358597 OMHZMMMKMRPSKH-ZLDLUXBVSA-N 447.473 0.048 0 1 ICAF O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cccc(O)c12 2356768593 SWGDZGBUJNMPHC-SJWGPRHPSA-N 432.381 0.050 0 1 ICAF CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4ccccc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 40892906 OESJHTQXHHYUQP-NXWXRZEISA-N 441.444 0.825 0 1 ICAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)O2 587409761 UBTKMIKXUUSDLY-CFBOQIOASA-N 431.441 0.462 0 1 ICAF CC(=O)N1CCC[C@@H](NC(=O)c2ccc3ccc(N4CCN(S(C)(=O)=O)CC4)n3c2)C1 1772614730 LJQJDKXODXYNOH-GOSISDBHSA-N 447.561 0.762 0 1 ICAF O=C(O)[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356629633 MMIBOZXVZLENRZ-AGRFSFNASA-N 430.365 0.437 0 1 ICAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](NC4CCN(C(C)=O)CC4)[C@H]3O)c2cc1OC 2356753263 IHKLGFHNEZCVPP-BDHVOXNPSA-N 446.504 0.680 0 1 ICAF COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1CC(c1ccccc1)c1ccccc1 13660949 OJCNLBWMVLAYRR-HAGWKEGXSA-N 427.497 0.652 0 3 ICAF NS(=O)(=O)c1nc2ccc(OCCONC(=O)c3cccc(C(=O)O)n3)cc2s1 26578839 HVBWXXIYKVDHBO-UHFFFAOYSA-N 438.443 0.777 0 1 ICAF N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O 39812476 BAONJAHBAUDJKA-BZSNNMDCSA-N 443.456 0.034 0 1 ICAF in-vitro CC1(C)[C@@H]2CC[C@@]1(CS(N)(=O)=O)[C@]1(C2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963205225 NOSFLABEWOZAQK-RCSPQISNSA-N 447.561 0.478 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 4349424 MYXNWGACZJSMBT-JIIWBXOFSA-N 432.381 0.092 0 1 ICAF C[C@H](O)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O 15969556 XZQUEDHAINZOCF-VHSSKADRSA-N 425.441 0.434 0 1 ICAF biogenic Cn1cccc1C(=O)N1CCN(C(=O)c2cccs2)[C@H](C(=O)N[C@@H]2CCCNC2=O)C1 25428202 SPAQJSZMULPUEG-ZBFHGGJFSA-N 443.529 0.448 0 1 ICAF biogenic CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 59223590 MWSDYBLSAVHFGE-ZDUSSCGKSA-N 443.476 0.372 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]3O)c(O)cc(O)c12 2356707964 COQZFYPWPVGBOX-FFDLZJQPSA-N 432.381 0.092 0 1 ICAF COc1cc(OC)c2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1 15956037 POFONGQRXPZRIU-CYBMUJFWSA-N 435.433 0.679 0 1 ICAF biogenic O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CN1CCOCC1 95894299 RADIWLHCISQWFE-MDZRGWNJSA-N 427.423 0.973 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@H]1O2 95899689 UQPCIXCJZCGEGG-IRLNJFMJSA-N 446.548 0.345 0 1 ICAF CCOC(=O)c1cnn(CC)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 103178605 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427.457 0.214 0 1 ICAF CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 28714533 XUBVKHIPJRETSS-DKIMLUQUSA-N 432.521 0.278 0 1 ICAF O=C(C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C1)N1CCN(c2ccncc2)CC1 84687580 WLTUMZHNMNHZMU-UHFFFAOYSA-N 428.514 0.986 0 1 ICAF O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169636428 VPQWOQSQAVBHEV-HTHJEHHRSA-N 434.397 0.025 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 238744919 HHPLIFSIFJSIBY-FJDVCEGKSA-N 446.408 0.395 0 1 ICAF Cn1c(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc2[nH]c(=N)nc(O)c21 1857640842 VLJMWVPGLSYFGT-ZDUSSCGKSA-N 442.432 0.746 0 1 ICAF COc1ccc(O[C@@H]2C=C(C(=O)N[C@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1 2356322185 CCVRNXGHBVVNJT-NCYKPQTJSA-N 442.468 0.413 0 1 ICAF NC(=O)C1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3cccc(N)c3)nn2)CC1 2356863597 URPQZJAUJLTZMU-PWIZWCRZSA-N 437.548 0.962 0 1 ICAF CNC(=O)COc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccc(O)cc1 27108477 WEWGWPHPWPDVHB-SFHVURJKSA-N 431.489 0.205 0 1 ICAF CCNc1ncnc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 34804839 VFEOMJBNUNVQAO-CIUDSAMLSA-N 439.258 0.133 0 1 ICAF C[C@@]12CCC[C@]3(C)C4=CC(=O)O[C@H]([C@@](C)(O)CS(C)(=O)=O)[C@]45O[C@@H]5[C@@H](OC1=O)[C@@H]23 135820299 YOLXJTWVOZCURW-ROCPRQALSA-N 426.487 0.523 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)O 587219901 PTDQSGBPCOAKIN-WHFBIAKZSA-N 438.750 0.281 0 1 ICAF COc1cc(C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)cc(OC)c1O 2356507764 GPHRGVHMPPBSFE-STQMWFEESA-N 442.490 0.917 0 1 ICAF CN(C)CC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)c1ccccc1 95793971 DADWSIITCQIVAI-TZIWHRDSSA-N 429.542 0.978 0 1 ICAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1 95886538 JMZGWTZAGZSYAY-NXNVCVFFSA-N 432.926 0.774 0 1 ICAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)c3ccccc3F)O2)CC1 95887360 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O=C(O)C=Cc1ccc(O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356568596 DNXQWQYHVBTOTM-UCMHIRGCSA-N 446.408 0.533 0 1 ICAF O=C(NCc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]21 2356830281 JGFNVHPCHDKOPM-KRUJCJHPSA-N 441.509 0.905 0 1 ICAF CC[C@H](COC)Nc1nc(N(C)CCN(C)C(=O)C(N)=O)nc2cc(OC)c(OC)cc12 82118266 QOGPEKFSFPDWEV-CYBMUJFWSA-N 448.524 0.864 0 1 ICAF O=c1nc(O)c(C(OCC(F)(F)F)OCC(F)(F)F)cn1[C@@H]1C[C@@H](O)[C@@H](CO)O1 254200480 QUGIKFHGIQQZFD-HLTSFMKQSA-N 438.277 0.746 0 1 ICAF N[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1 261091661 DPGCELIZFJGYEU-LEAZDLGRSA-N 448.589 0.825 0 1 ICAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1 25417809 KDHGHCIPRVPBQF-QZWWFDLISA-N 426.437 0.678 0 1 ICAF biogenic CCOC(=O)Cn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1 95593336 FRQPQSKEGGFEOV-UHFFFAOYSA-N 427.421 0.106 0 1 ICAF Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)C3CCCC3)O2)c1 95886990 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2356474503 UUYIEJRNXIOEOB-FDARSICLSA-N 428.489 0.482 0 1 ICAF O=C1C[C@H](NC(=O)[C@@H]2CS[C@H]3CC[C@H](NC(=O)OCc4ccccc4)C(=O)N32)[C@H](O)O1 26659501 KCKKYVCCPKNMCO-OSBUWBMXSA-N 449.485 0.095 0 1 ICAF O=C(NCc1ccc(F)cc1)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1cccc(OCCO)c1 36376760 NXTADJJZTIADNI-ZJOUEHCJSA-N 441.459 0.901 0 1 ICAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 48998819 NRBJUWFKSUZISJ-UQDAOCEXSA-N 426.477 0.625 0 1 ICAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O 59728229 WACBUPFEGWUGPB-GLOJMNGXSA-N 446.408 0.353 0 1 ICAF COc1cccc(C(=O)CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)c1 102841946 ZBUWGIAUFCAXTE-QMCAAQAGSA-N 448.424 0.035 0 1 ICAF C[C@H](CO)NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 145090869 BYQSZMIBBFXJGW-HDRHIGSOSA-N 442.512 0.875 0 1 ICAF Cc1c(F)ccc2c1[C@](C)(c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)NCC2 962088212 DFOJOXJISKKDGN-HVUVFYDKSA-N 433.476 0.722 0 1 ICAF COC[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1 1857564105 IJSVCZYHNLULOH-NSHDSACASA-N 444.897 0.487 0 1 ICAF O=C(COc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(CN3CCNCC3)on2)CC[C@H]1O 2356287248 FQXNENRWCKUATN-FCEUIQTBSA-N 444.532 0.726 0 1 ICAF COC(=O)N1c2c(OC)cccc2[C@@]23[C@H]4C(=O)[C@@]5(O)[C@H]6O[C@H]4N4CC[C@H](O)[C@@]6(CC[C@]152)[C@H]43 2356784610 PHNDSUUWSBODRA-YZMIUFEBSA-N 440.452 0.156 0 1 ICAF O=C([C@@H]1O[C@@H](n2cnc3c(NN4CCCCC4)ncnc32)[C@H](O)[C@@H]1O)N1CCCCC1 38156472 CIZIQKSIAIBXKL-QCBUCWTNSA-N 431.497 0.271 0 1 ICAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 95676669 XDZGUUVZSOVFIF-DFQSSKMNSA-N 449.529 0.984 0 1 ICAF COc1c(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3)oc12 238764834 DIRSNBJJSCNRKL-WTLZFGJLSA-N 446.408 0.353 0 1 ICAF COc1ccc([C@@H]2CC(=O)c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 257538548 SBKZROAYFHGDCO-SJUHIFAASA-N 432.425 0.580 0 1 ICAF endogenous,in-man COc1cc2c3c(c1)O[C@@H](c1ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc1)[C@@H](C2)C3=O 587454816 YRXAOZDXARYFJP-JUDYTEBTSA-N 444.436 0.363 0 1 ICAF CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](CN1CCC[C@@H](c3ccnc(COC)n3)C1)N2C 618012451 KWAGULLZHPFLCU-GEALJGNFSA-N 445.568 0.710 0 1 ICAF COc1ccc(C(=O)NC[C@@H]2O[C@H](Cc3cc(CN4CCNCC4)on3)CC[C@@H]2O)cc1 2356287183 DPWDWNJLTUXVHM-BVSLBCMMSA-N 444.532 0.969 0 1 ICAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@H]2[C@H]1O)Nc1cccc(Cl)c1 2356301821 YRUFTVICTHUTLZ-RFXPCRSYSA-N 439.896 0.996 0 1 ICAF OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](c2ccc4c(c2)OCO4)CC3)[C@@H](O)[C@H](O)[C@H]1O 2356629425 DAAHQQTYFSSUOU-IHAGFCTKSA-N 432.425 0.660 0 1 ICAF COc1cc2ccc(=O)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O 2356661595 HRYLWBLBVPVIJG-XZEJUNMKSA-N 438.385 0.122 0 1 ICAF NC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@H](Oc2ccc3c(c2)OCO3)[C@@H](O)[C@@H](O)C1 25198579 IZQLMLLASXNHRE-LNMJFAINSA-N 446.481 0.489 0 1 ICAF biogenic C[C@H](O)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26664930 RWIYSIKEXVLOCD-KKXDTOCCSA-N 436.401 0.940 0 1 ICAF CC(C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C 29408231 AFIMUUSGRZSMCR-HRJXPNSYSA-N 441.550 0.130 0 1 ICAF CCCCOC(=O)[C@H](N)CCSC[C@H]1O[C@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O 49014477 JCFQTIAYCAHJJR-DWJZYCCASA-N 439.538 0.427 0 1 ICAF Cc1c(C#N)cccc1[C@H]1CN2CCN(C(=O)Cc3cnc(-n4cnnn4)nc3)C[C@H]2CO1 206962841 WIBNOJXGYWBTFR-AZUAARDMSA-N 445.487 0.459 0 1 ICAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CC(=O)N(C)Cc3ccccc3)[C@@H](O)[C@H]2O)cc1 2356839383 LTXFOBMUDLXVSL-KIZRIRGWSA-N 448.541 0.811 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12 15259619 HIWJJOYYZFELEZ-XCLITWHUSA-N 432.381 0.092 0 1 ICAF COc1ccc(/C=C2\NC(=O)N(C[C@@H](O)CNCCCN3CCN(C)CC3)C2=O)cc1 95594320 HEKZWXOJIFXRNA-HJHGFDQJSA-N 431.537 0.176 0 1 ICAF COc1cc2c(=O)c(-c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2cc1O 2356460971 QQHRLIGGRKNNDR-YYDGMXKLSA-N 446.408 0.353 0 1 ICAF COc1ncccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@@H]1O 2356574806 NRCTWYZTAAIILW-XHHISWJOSA-N 427.448 0.723 0 1 ICAF Cn1c(=O)c2c(ncn2CCCN2CCN(CCOc3ccccc3)CC2)n(C)c1=O 27712539 BIJDCOWAUQHPQU-UHFFFAOYSA-N 426.521 0.520 0 1 ICAF CC(=O)O[C@H]1[C@H](O)[C@]2(C)CC[C@H](O)[C@]34[C@H](O)[C@@H]5C(=O)[C@@]3(C)[C@]13C(C)(C)[C@@H]5[C@@H](OC(C)=O)[C@@]243 255262755 RNUIVEADPQOFCE-AWUZLCEKSA-N 448.512 0.594 0 1 ICAF Cc1oc(=O)c2c(c1C)O[C@@]1(C)[C@H]([C@H]2O)[C@@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@@]2(O)[C@H]1O 473169233 MQTIJAPMGXVCSM-BLVHWQIQSA-N 436.457 0.098 0 1 ICAF COC(=O)[C@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962897483 CXJLEPXNHHYIKO-FVMIAERFSA-N 440.474 0.905 0 1 ICAF CC=C(C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356462743 CJDMHVAFQYAJMP-BLONOQDTSA-N 428.434 0.341 0 1 ICAF COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3COCCO3)CC2)c1 203475737 WOGBXJOSZATGEM-MRXNPFEDSA-N 428.507 0.636 0 3 ICAF CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(F)cc3)nn2)[C@@H](C(=O)OC)C1 263590989 XRNNYOMJEGCTSS-GOSISDBHSA-N 439.513 0.865 0 3 ICAF COC(=O)[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)NC(C)C 25429029 HTEBQGDGJDTJMD-GOEBONIOSA-N 440.522 0.157 0 1 ICAF biogenic COc1cc(/C=c2\[nH]c(=O)/c(=C/c3c(OC)cc(OC)cc3OC)[nH]c2=O)cc(OC)c1 28020571 HSHYBBXELSGITB-WFPDFGJGSA-N 440.452 0.764 0 1 ICAF C[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC(C)(C)C 43066423 IFAVHNWYRYOQAU-KACRJFBHSA-N 446.397 0.317 0 1 ICAF CC(=O)Oc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@H]1N2C(C)=O 100085219 FBXPCVIKIBWXAE-MLIROXPLSA-N 447.400 0.227 0 1 ICAF in-vitro COc1cc(O)c2c(=O)oc(CO[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)c(C)c2c1C 202824445 JAEYXNKBZLRCIQ-DZJMNOSQSA-N 426.418 0.095 0 1 ICAF CN(C)C(=O)c1ccc2c(c1)[C@]1(C=C(CO)O[C@H](CN3CCSCC3)C1=O)NCC2 962935468 ZTBIBZCZYFXSSJ-KNQAVFIVSA-N 431.558 0.622 0 1 ICAF COc1ccc2c(=O)c(O[C@](C)(O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(-c3ccc(O)cc3)oc2c1 2356495549 VHFVMVAPNQTNRM-XJBIIRKISA-N 448.424 0.337 0 1 ICAF Nc1nc(NCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13823901 LIAJIMVQMFWWBM-QTQZEZTPSA-N 436.472 0.828 0 1 ICAF O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12 27761233 HHXMXLPDFFIVEF-YLJYHZDGSA-O 426.474 0.792 0 1 ICAF CC(C)=CCNc1nc(S)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 96095239 ROIFQUFJBJMXGF-IDTAVKCVSA-N 447.410 0.222 0 1 ICAF in-vitro CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@@](O)([C@@H](O)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 102922115 KHVRTIHQEORTPL-YRYTXJGESA-N 437.577 0.645 0 1 ICAF CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(NC(=N)N)cc2)=NO1)C(=O)O 13763464 OWQRVBUFYPCMOB-HOCLYGCPSA-N 448.480 0.971 0 1 ICAF COC(=O)c1ccc(SCc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 29058807 SCYDCGZFZJOPDE-GFOCRRMGSA-N 432.458 0.517 0 1 ICAF CC(=O)N1CCc2cc([C@H](N)C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@@H]34)ccc21 29557460 VQQFSAPTJSNLHX-KHYOSLBOSA-N 430.486 0.354 0 1 ICAF C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCCN1CCN(C)CC1 82086514 KESLIWDXZXZFGU-HNNXBMFYSA-N 443.504 0.942 0 1 ICAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)C 95848338 FEGVFSOLSHLDDV-QMTMVMCOSA-N 445.524 0.022 0 1 ICAF O=C(NC1=N[C@@H]2C=CC([N+](=O)[O-])=C[C@H]2S1)C(=O)Nn1c(S)nc2ccccc2c1=O 102916682 KAQJRROPBLJEFR-VXGBXAGGSA-N 444.454 0.442 0 1 ICAF O=C(CCc1ccc(F)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O 1772588652 IQOWJJZIXDSATC-VJXVFPJBSA-N 438.404 0.273 0 1 ICAF CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1 1857635376 DWFOJNYGEYNYIL-KRWDZBQOSA-N 437.543 0.663 0 1 ICAF O=N/C=C1/C=CC(C(=O)NCCCNCCCNC(=O)C2=CN/C(=C\N=O)C=C2)=CN1 103754962 UMXAWZPCURKVLP-JTFWXBGUSA-N 427.465 0.891 0 3 ICAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCOc1cccc(-c2cn[nH]n2)c1 29037953 MVQWHGULSMYMBF-CIAFKFPVSA-N 434.537 0.950 0 1 ICAF OC[C@H]1O[C@@H](n2cnc3c(NN4CCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 48999286 JVWMKDJZHYUIDI-NVQRDWNXSA-N 427.465 0.604 0 1 ICAF O=C1NCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21 96286273 WOMNJSIJJUZEHC-UHFFFAOYSA-N 431.500 0.835 0 1 ICAF CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1N 96314041 OBUJENSIVMMWJQ-OUFKLWKOSA-N 447.883 0.432 0 1 ICAF Cc1occc(=O)c1O[C@H]1O[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2356456205 VBXLXFFUIGVIKE-RMMBEPAUSA-N 434.397 0.097 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@](O)(CO)[C@H]4O)cc3o2)cc1O 2356628361 PXOCSOFBWHOQPV-ACRUOGEOSA-N 432.381 0.699 0 1 ICAF Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc3)cnc2n1 29224646 ULAKSKJGSNQDHB-CQSZACIVSA-N 438.448 0.250 0 1 ICAF CCCC(=O)OC[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC 40951766 DTPHGSQWPXFANX-VUCAUUSGSA-N 431.482 0.975 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 95676187 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Cc1c(C)[n+](=O)c2cc(C(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)O)C(C)(C)S[C@H]34)ccc2n1O 377853455 KVPLCZCGAXQPNY-JKIFEVAISA-O 433.466 0.655 0 1 ICAF Nc1ccc(-c2ccc3nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1N 587221824 QPESTUYQZMIOQQ-HOCLYGCPSA-N 440.460 0.698 0 1 ICAF O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962648331 XIBRFCJMGPRJJE-JVIDXOEFSA-N 428.485 0.003 0 1 ICAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccs5)ncnc43)[C@H](O)[C@@H]2O)n1 1772610359 GUBKGLDQJZXPTI-PFHKOEEOSA-N 429.466 0.498 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 2356697780 PMVSSPQQSKMWGJ-JPDLMGPVSA-N 448.380 0.016 0 1 ICAF COc1cc2c(c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1)C(=O)C[C@H](c1ccccc1)O2 2356713703 PKWCARAECWHBCL-OSCLXRHKSA-N 432.425 0.580 0 1 ICAF COCCNC(=O)c1cn2c(Cl)c(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1 84690566 XHUPVZYEIQWEGR-UHFFFAOYSA-N 432.872 0.635 0 1 ICAF 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N=C(N)[C@H]1O[C@@H](n2cnc3c(N)nc(OCCc4c[nH]c5ccccc45)nc32)[C@H](O)[C@@H]1O 49942536 AWBHOELFSQMGIY-QCUYGVNKSA-N 438.448 0.066 0 1 ICAF in-vivo O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c21 59776094 QKPKGDDHOGIEOO-LVRKNGHBSA-N 434.397 0.025 0 1 ICAF C[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O 59778049 ZIWPWLNTWQUYLO-XCCVVNDHSA-N 434.397 0.716 0 1 ICAF NC1=NC(=O)[C@H]2C=C(NCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)C=CC2=N1 100831362 VABMJNNUWCNBML-GOEBONIOSA-N 439.428 0.190 0 1 ICAF OC[C@H]1O[C@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@H]1O 238731700 VGSYCWGXBYZLLE-MJNCUFHZSA-N 446.408 0.204 0 1 ICAF CSc1ncnc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 40655834 MBNHRZOEDIGOLA-GJMOJQLCSA-N 442.283 0.423 0 1 ICAF O=C(/C=C/c1ccccc1O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 84868270 GRIARFWENNSKKF-CKNMYDPISA-N 448.424 0.033 0 1 ICAF COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)N3CCOCC3)[C@@H]2CO)c1 95879891 VUPGALSIUGMTQJ-RMVXJAJNSA-N 425.485 0.634 0 1 ICAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@H]4CC[C@H](C(=O)O)CC4)nc23)N1 1772628819 BXJFNSIEFGKTRY-GXIKPWHLSA-N 426.437 0.934 0 1 ICAF COC(=O)[C@]1(O)C[S@](=O)[C@@H]2CCC[C@H](C)OC(=O)Cc3cc(O)cc(O)c3C(=O)[C@@H]21 2356334798 NJWKUAGULZJZDD-NDFNORETSA-N 440.470 0.590 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3)oc2c1 2356470203 SFKYGNQGJSKDTB-KMKNWIINSA-N 430.409 0.647 0 1 ICAF COc1cccc2c1C(=O)O[C@H](c1ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)C2 2356604281 WKVUMMHLFACFSW-ZYTTUEFQSA-N 432.425 0.328 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2[C@H](O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 2356662522 UFOCTKNZJHJCHL-SVKIVZGISA-N 436.413 0.183 0 1 ICAF O=C(Cn1c(=O)n(Cc2c[nH]cn2)c(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O 40428789 HQVZCKGAUPUWBY-SFHVURJKSA-N 447.451 0.747 0 1 ICAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]1OC2=O 72176070 SABKEQQMTGJUKE-IONYDWJHSA-N 432.381 0.664 0 1 ICAF O=C(/C=C\c1ccc(O)cc1)O[C@H]1[C@H](Oc2ccccc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O 238757588 HJZYVLLNDGCIKU-XTIAKYQWSA-N 432.425 0.328 0 1 ICAF CC1(C)[C@@H]2CC[C@@]1(CS(N)(=O)=O)[C@@]1(C2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963205216 NOSFLABEWOZAQK-JDXVSLFMSA-N 447.561 0.478 0 1 ICAF Nc1nc(NCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13823898 LGIKGJSUINMKCW-NVQRDWNXSA-N 425.449 0.156 0 1 ICAF CC(C)C[C@@H](O[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](N)C(=O)O 27879822 QSWGWGLQCBDQIJ-RBSFLKMASA-N 433.398 0.764 0 1 ICAF COP(=O)(N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC 28257918 VEWSCWAQAWNFDD-JSGCOSHPSA-N 441.381 0.414 0 1 ICAF O=c1cccc2n1C[C@H]1C[C@H]2CN(CC(O)CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1 101680096 ADWHPDRLWYVEDI-MUGJNUQGSA-N 436.556 0.909 0 1 ICAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCS(=O)(=O)N1Cc1ccccc1 113491335 PHFWBSXRDCWXMM-MSOLQXFVSA-N 429.498 0.373 0 1 ICAF CCCc1c(O)ccc2c1O[C@](C)(C(=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O)CC2=O 587482136 OWQRDVOIVPMJBM-XKZFYBDASA-N 436.457 0.659 0 1 ICAF C=CCNC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)N(C(=O)c2cccn2C)C1 25169767 WTFRTOORZQUZSG-PVAVHDDUSA-N 433.509 0.407 0 1 ICAF biogenic Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 95678012 ZAZOOTZCNDNOOW-NEWSRXKRSA-N 427.567 0.640 0 1 ICAF N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](S(=O)(=O)c2ccncc2)C[C@H]1C(=O)O 98209430 BRDCMHZQQAMYPV-FUMNGEBKSA-N 433.530 0.704 0 1 ICAF in-vitro CCN1C[C@]2(COC)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@]4(O)[C@@H]1[C@H]2O 255259310 PIXPSTFNJMJUPJ-RZPXKZDFSA-N 437.577 0.646 0 1 ICAF CSCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](NC(=O)c4cccs4)CCN3C(=O)[C@@H]12 2356489118 KBMFGYDZDABOBF-RSUWNVLCSA-N 436.559 0.300 0 1 ICAF COC(=O)[C@H](NC(=O)[C@H]1C[C@H](NC(=O)CSC)CCN1C(=O)CCC(=O)O)C(C)C 33703050 QYAMESKSGMTYBU-PBFPGSCMSA-N 445.538 0.004 0 1 ICAF biogenic N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1 36107704 HFISHYMDWBDRMJ-ZBFHGGJFSA-N 446.508 0.355 0 1 ICAF C[C@@H](O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H]1O 85955309 PMWOCSJXZDDAPR-VTHWQHFYSA-N 432.381 0.783 0 1 ICAF in-man CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(C(N)=O)c4[nH]3)CC2)CC1 586955987 QFJNFRPJINHDTQ-UHFFFAOYSA-N 448.549 0.975 0 1 ICAF CC(C)C[C@H](NC(=O)C1=C[C@H](Oc2ccc(-n3ccnc3)cc2)[C@@H](O)[C@H](O)C1)C(N)=O 2356307798 SQSVDAUGDMUPFF-YRPNKDGESA-N 428.489 0.688 0 1 ICAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F 5812166 QUGIKFHGIQQZFD-XHNCKOQMSA-N 438.277 0.334 0 1 ICAF OC[C@@H]1O[C@H](n2cnc3c(NC[C@@]4(O)CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36271962 XFFOOUWBLLOOFL-HWKVVRSWSA-N 427.461 0.074 0 1 ICAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@H](C)O)cc1 586939113 ZYWUWMNXAUNJMA-MGPLVRAMSA-N 440.503 0.619 0 1 ICAF CC(C)=CC(=O)OC1[C@H](O)[C@H](OC(=O)CC(C)C)C(O)[C@@H](OC(=O)CC(C)C)[C@H]1O 2356590232 HNNKYBNBYRASRR-SXWQGVRPSA-N 430.494 0.877 0 1 ICAF Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cccs4)CN3C(=O)[C@H]21 2356672186 ZLKSRBGKYPAQKA-HPZZRFSDSA-N 441.513 0.199 0 1 ICAF CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)nc2n(CC)c1=O 26011680 YDVYKMVYLILBHP-UHFFFAOYSA-N 448.549 0.823 0 1 ICAF Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@@](=O)CSCc1ccccc1 26989103 LISFXLDCCAMYLI-BLJYPOIVSA-N 437.543 0.502 0 1 ICAF C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2O)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@@H](O)[C@H]1O 59778046 ZIWPWLNTWQUYLO-CYJOGXBDSA-N 434.397 0.716 0 1 ICAF C[C@@H]1CCC[C@@H]2[C@H](C(=O)c3c(O)cc(O)cc3CC(=O)O1)[C@](O)(C(=O)O)C[S@@]2=O 2356335279 XBYWGNYCVAOWKJ-OIRALTLVSA-N 426.443 0.501 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCC(F)(F)CC4)[C@@H](O)[C@@H]3O2)cn1 2356417973 SYJIWXBWHQVBKN-AEXBHSQCSA-N 428.480 0.880 0 1 ICAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(=O)CO)[C@H](O)C2 2356629391 CAOOQOZCSZHIOQ-QRWLVFNGSA-N 431.441 0.815 0 1 ICAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)c(O)c1 2356698939 VXCUNMCXVDMTGN-KMKNWIINSA-N 446.408 0.353 0 1 ICAF CNc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@@H]1COP(=O)(O)O 27983055 VXOIYGSHABWBHY-QYNIQEEDSA-N 443.677 0.670 0 1 ICAF CCCCCC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 33363636 CTEJAJOBMJUFFB-DPBRGUSISA-N 445.369 0.268 0 1 ICAF C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1 169355199 RBRIDSDENRPBEF-NTBLUZEKSA-N 426.510 0.847 0 1 ICAF CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]3(C)O[C@H]3[C@H]2OC1=O 238736637 JNLNEIIZZQABDP-ACLGETGGSA-N 438.429 0.936 0 1 ICAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4nc(N)nc(Cl)c4[nH]3)cc2)CC1 586956446 KNDDQHOJQYEELQ-UHFFFAOYSA-N 435.897 1.108 0 1 ICAF CN1[C@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(O)cc1 2356419621 YQWFXZPWBTUCIJ-ZNLUXHQJSA-N 430.549 0.529 0 1 ICAF C[C@H](CN(C)C)OC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 3925313 PXAAAZSWSOSGCM-SECBINFHSA-N 449.536 0.093 0 1 ICAF Cc1nc2ccc(S(=O)(=O)NCCO)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O 14947213 DBWCQGCJTLDQDN-UHFFFAOYSA-N 443.485 0.965 0 1 ICAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@@H](c3ccccc3)O[C@H]21 29135270 YOWWIAKPIFZVIY-BOFATEMHSA-N 435.333 0.898 0 1 ICAF NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 34371363 KLXQWABNAWDRAY-ACRUOGEOSA-N 440.544 0.982 0 1 ICAF O=C(NCC(F)(F)F)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCOCC1 95881859 JCHPDHQIJOTZMY-OXXUSNJHSA-N 429.439 0.917 0 1 ICAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 101362311 ZGARDTWSNATSAW-GIVGJKMXSA-N 444.396 0.195 0 1 ICAF COC(=O)c1cc(Cl)c2[nH]c(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2c1 587220169 QFXUHKVNZVLPRJ-UWVGGRQHSA-N 426.813 0.307 0 1 ICAF CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H]1O 2356475843 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CNC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1 96285285 FMXIIIZGXBOJGX-ZDUSSCGKSA-N 440.501 0.638 0 1 ICAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NN2C(=O)c3ccccc3C2=O)[C@H]1CO 299848044 CTOJJXMYOBOMJU-IPMKNSEASA-N 437.452 0.533 0 1 ICAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O 12405582 JTIYCZNMHZLDEU-KSVNGYGVSA-N 428.449 0.202 0 1 ICAF Cc1ccc(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCCC(=O)O)cc1 29568628 MBXWAPNNAOGFPH-GJZGRUSLSA-N 425.507 0.496 0 1 ICAF COC[C@@H]1O[C@H](C)CN2c3c(cc4c(C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142211377 IBCYSYSDUXVMHM-JIYNIHLBSA-N 432.408 0.793 0 1 ICAF CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(CCN)n2)CC1 142408866 QKUHOHTUEWFDRQ-UHFFFAOYSA-N 432.510 0.276 0 1 ICAF COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3C(=O)[C@H]2O)cc1 257461968 KDOAIGQCYMINEB-NZYWZWLVSA-N 448.424 0.284 0 1 ICAF endogenous,in-man CC(=O)OC[C@@H]1O[C@H](OCCCCCCO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 299814915 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432.381 0.092 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)O 587221866 QWYHAFIWEGGXQX-BDAKNGLRSA-N 431.218 0.769 0 1 ICAF CS(=O)(=O)[C@H]1CC[C@@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772608830 KFRYLKUWPBCQSK-CABCVRRESA-N 445.549 0.681 0 1 ICAF CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CC(C)(C)N(O)C(C)(C)C4)ncnc32)[C@H](O)[C@@H]1O 49088236 NLPVVOHNKQTUQS-MOROJQBDSA-N 449.512 0.014 0 1 ICAF O=c1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 59762324 QJSUUYYTPBALTL-MQWXCBPRSA-N 432.381 0.050 0 1 ICAF Nc1ccc(-c2ccc3nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c3c2)cc1N 587223552 WPJIAALCLSREPE-ZBFHGGJFSA-N 440.460 0.698 0 1 ICAF COc1ccc(O[C@@H]2C=C(C(=O)N[C@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H](O)[C@H]2O)cc1 2356322187 CCVRNXGHBVVNJT-XRXFAXGQSA-N 442.468 0.413 0 1 ICAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@@H](C)OC(C)=O)C(C)(C)O)[C@@H]12 2356722611 LHYJPODIMQKZHJ-NMZZKHSVSA-N 439.505 0.876 0 1 ICAF Cc1cc(C(=O)NCC2(COc3ccc(S(C)(=O)=O)cc3)C[C@@H](O)[C@H](O)C2)n(C)n1 2356751530 OVTBVHAPTUHMFC-QZTJIDSGSA-N 437.518 0.443 0 1 ICAF COc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)NC[C@@H](CCC(=O)N4CCOCC4)N3C2)cc1 2356867367 WRALQZVGFIDNFB-ZHALLVOQSA-N 430.505 0.005 0 1 ICAF COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1OC 8828548 LHGGEEIINOJPAO-UHFFFAOYSA-N 433.486 0.775 0 3 ICAF N=C(N)NCC[C@@H]1CC(CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)=NO1 28007083 LBQALUUVLNZPOR-CVEARBPZSA-N 448.480 0.280 0 1 ICAF Cc1cc(O)ccc1-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2o1 2356309682 CLGOEIWLKSGNGB-GTVLSUKOSA-N 446.408 0.400 0 1 ICAF COC(=O)[C@@]1(C)[C@H]2C(=O)[C@H](O)[C@H]3[C@@H](C)C(=CC(=O)NCCO)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356572870 RBWCDSZZJNRFJT-OFTUFDQQSA-N 437.533 0.584 0 1 ICAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@H]4c5ccccc5C[C@H]4O)nc23)N1 205046052 IFVKGXXFFHIRNY-QAIKFOBFSA-N 432.444 0.949 0 1 ICAF CC(=O)N[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 238747105 UZCRVMORNZRNBV-HHGNXTJHSA-N 448.472 0.186 0 1 ICAF COc1cc(C2=CCc3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)ccc1O 238774192 IAWKGWTZRODKFG-QMCAAQAGSA-N 448.424 0.261 0 1 ICAF CN1[C@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(O)cc1 2356419619 YQWFXZPWBTUCIJ-NQSCKRDGSA-N 430.549 0.529 0 1 ICAF O=c1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12 2356579394 BBPVLQOHFINNBJ-PWFXMGPLSA-N 432.381 0.050 0 1 ICAF COc1ccc2cc(N(C)C(=O)C3=NO[C@@H]4C(=C3)C=C[C@@H](O)[C@H]4O)c(=O)oc2c1OC 2356807825 YETNPDZKOVZEIB-DJIMGWMZSA-N 428.397 0.746 0 1 ICAF COc1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)N4CCC(C(N)=O)CC4)[C@H]3S2)cc1 2356832620 JVPNHIQRTHNBOU-YYWYGQEZSA-N 448.545 0.413 0 1 ICAF COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C(=O)[C@@H]2O)cc1 14728224 KDOAIGQCYMINEB-IPAJYEIRSA-N 448.424 0.284 0 1 ICAF endogenous,in-man CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4cccc(Cl)c4)CN32)CC1 22936952 ZDXLRIUBCAKQBN-ZCNNSNEGSA-N 433.984 0.925 0 1 ICAF biogenic CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCP(=O)(O)O)cc1 28763599 QOVRSVLFAARMJU-UHFFFAOYSA-N 446.408 0.518 0 1 ICAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@@H]1O2 95900010 VOBZIGYVNKIIQF-MNNBHYOVSA-N 433.505 0.430 0 1 ICAF C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 238768704 HQNOUCSPWAGQND-WGQLFCHCSA-N 432.381 0.783 0 1 ICAF C[C@H](C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccc(O)cc2)c1 299853074 FKKQKZNFGTWILG-QUWCJHNQSA-N 434.397 0.723 0 1 ICAF NC(=O)[C@H](Cc1ccccc1)NC(=O)C1=C[C@H](NC(=O)Cc2cccs2)[C@@H](O)[C@H](O)C1 2356309004 QYVCDCTXTRIGAP-PNYFIKQUSA-N 443.525 0.040 0 1 ICAF O=C(NC(=O)Nc1ccc(N2CCOCC2)cc1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 28820248 UNSYRRHQAWHTJI-QXSJWSMHSA-N 432.433 0.759 0 1 ICAF O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12 59728494 ISQRJFLLIDGZEP-FSIJUFHLSA-N 432.381 0.050 0 1 ICAF C[C@H](O)[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1O 257414199 FFFIPDPCGREKEW-QDHXZYMVSA-N 432.381 0.783 0 1 ICAF endogenous,in-man COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356671067 MQSMXCIPMGFRHH-YYDGMXKLSA-N 446.408 0.353 0 1 ICAF Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3ccccc3C2)C1 2469213 MGBYVUUTHWRJEL-MRXNPFEDSA-N 432.502 0.357 0 1 ICAF C[C@H](O)C(=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 255282255 XXODEMBNTRANPZ-WIYVDVBKSA-N 442.549 0.100 0 1 ICAF CCOc1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1 299823071 RVTNQKBVGOQLGP-OUUKCGNVSA-N 434.441 0.621 0 1 ICAF CCS(=O)(=O)c1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 587217931 DHZIMWCXDNYFHL-JQWIXIFHSA-N 426.451 0.181 0 1 ICAF Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 2356759927 LJDSWPMCIQJDAR-RAXJWKBNSA-N 432.425 0.586 0 1 ICAF O=C(O)CC[C@@H](NC(=O)c1ccc(CNc2ccc3[nH]c(=O)[nH]c(=O)c3c2)cc1)C(=O)O 40866024 KTLRMVNROSEUDV-MRXNPFEDSA-N 440.412 0.876 0 1 ICAF CN(CCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O)S(C)(=O)=O 95594917 GTWKEOPOJIKGNC-UHFFFAOYSA-N 448.476 0.980 0 1 ICAF CC1=N[C@@H]2N=C(N)NC(=O)[C@H]2[C@@H]1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 169713668 UWMZMPSPAFBAOA-SPWCGHHHSA-N 447.473 0.056 0 1 ICAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 257462239 KEEWIHDTSNESJZ-XRIRJJCISA-N 448.424 0.286 0 1 ICAF endogenous,in-man COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)OC(C)(C)C)[C@H]2O)cc1 299828886 JKMNNVHJFGSFHM-LXJHJBAVSA-N 428.434 0.018 0 1 ICAF biogenic N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)O 587223565 WTNCLXJHRWSBFC-NKWVEPMBSA-N 432.206 0.164 0 1 ICAF Cc1ncc(Cn2cc(CSc3nnc(-c4sc(N)nc4C)n3N)nn2)c(N)n1 653735662 LTPHQSVHMHSSOL-UHFFFAOYSA-N 430.527 0.619 0 1 ICAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3cn(CCCCC(=O)O)nn3)[C@H](C)[C@H]12 653843506 MWUDCBTXQUGZCK-YIKOMLBNSA-N 438.506 0.962 0 1 ICAF OC[C@H]1C[C@@H](Nc2nc(NC3COC3)nc(O)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 1772602847 ITSUYUDMNJWVOP-NRXFTUCASA-N 445.501 0.784 0 1 ICAF CN(C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1)C(=O)C=Cc1ccccc1 2356631374 ACIRILHJKJCEQM-AZISJDQYSA-N 443.496 0.716 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2[C@H](O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O 2356662523 UFOCTKNZJHJCHL-VDMQFZLRSA-N 436.413 0.183 0 1 ICAF Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 17424001 QLPRLGAHKHCVEW-CQSZACIVSA-N 439.432 0.849 0 1 ICAF Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2n1 58638684 QWBOXDSUUMFHFW-YNEHKIRRSA-N 437.349 0.745 0 1 ICAF in-vitro O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1 95905920 XZLDFLWEGJHQAZ-QRVBRYPASA-N 438.500 0.694 0 1 ICAF CNC(=O)O[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4[C@H]4S[C@H]54)ncnc32)[C@H](O)[C@@H]1O 101175005 YNRMGZDMEANTQU-QUZDAYCCSA-N 434.478 0.063 0 1 ICAF COc1ccc(C[C@H](N)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC 169340173 GARVPTMYQFUMCZ-ZUFLSNEXSA-N 430.465 0.005 0 1 ICAF COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)oc(=O)c1 238751862 NDBMPRJQWMEOOY-BZBPHNQHSA-N 436.413 0.916 0 1 ICAF CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O 254134669 XHMJNSRBDLWZJG-RHZHCTOVSA-N 428.437 0.339 0 1 ICAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](O)[C@H](O)CO)[nH]c4c3)cc2)CC1 586890348 NRQXQNYAXXOELJ-NHCUHLMSSA-N 439.516 0.949 0 1 ICAF Cc1c(Br)cnc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc12 587218079 GSFCPPCXFWJONC-RKDXNWHRSA-N 428.243 0.853 0 1 ICAF COC(=O)[C@]1(O)C[S@](=O)[C@@H]2CCC[C@@H](C)OC(=O)Cc3cc(O)cc(O)c3C(=O)[C@@H]21 2356334797 NJWKUAGULZJZDD-IXPWJWODSA-N 440.470 0.590 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3O)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O 2356400384 XTWGHHWWOOEMMH-UCAVXITMSA-N 448.380 0.489 0 1 ICAF COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@@H](CCC(=O)N2CCN(C)CC2)N3C)cc1 2356866464 VNHVQWDBKGOEDJ-LSWJPFSZSA-N 443.592 0.623 0 1 ICAF CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@]2(COP(=O)(O)O)C[C@H]12 100846688 FQABQZAJQNHBSV-MRCNFZFLSA-N 435.270 0.406 0 1 ICAF CNC(=O)Cn1c(=O)c(C(=O)NCCOC)c(O)c2ncc(Cc3ccc(F)cc3)cc21 150296010 TZMIHRDKFQXCPK-UHFFFAOYSA-N 442.447 0.954 0 1 ICAF N[C@@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587223506 WMCLYLIZIBLWDW-NKWVEPMBSA-N 449.208 0.908 0 1 ICAF O=C(N1CCOCC1)N1CCN2C(=O)[C@@H]3C[C@H](SCc4ccco4)CN3C(=O)[C@@H]2C1 25418410 XPEOMOBHZNBNKS-ULQDDVLXSA-N 434.518 0.461 0 1 ICAF biogenic CNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 40747078 DREGVYYDOGDEAY-OGNFBWPZSA-N 442.601 0.706 0 1 ICAF COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 59728923 FKERMUTWRDCMCE-FHMCXGAKSA-N 446.408 0.395 0 1 ICAF COc1cc2c(cc1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)CCN1CC=C3C=C[C@@H](OC)C[C@@]321 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ICAF NCCC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O 28763138 WNGBWNCQSARWSJ-CYBMUJFWSA-N 425.453 0.118 0 1 ICAF CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H](N)C(=O)O 40519674 KOVONSMQDCGYNX-SOUVJXGZSA-N 432.414 0.337 0 1 ICAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)c3ccccc3F)O2)CC1 95887370 JLPSQBARJGYMKN-SQBLYHGDSA-N 449.523 0.739 0 1 ICAF N=C(NCCC[C@H](N)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O)N[N+](=O)[O-] 103178665 JEGXRXDZYXSIPD-OWNNVSBGSA-N 445.436 0.989 0 1 ICAF Cc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1 1772617665 FWJDBDULKYUTKE-DGHBBABESA-N 434.441 0.442 0 1 ICAF COc1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)c(C(=O)O)c1 2356506073 AIPCQJMCAJYCGF-OHHNFCFSSA-N 434.397 0.437 0 1 ICAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1-c1cccc(CN2CCCC2)c1 25413110 AEDGQXHRHLZNJG-XWSJACJDSA-N 427.509 0.962 0 1 ICAF biogenic COCCNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1 43527499 DJXFIGZRSCBWTO-CEXWTWQISA-N 433.626 0.420 0 1 ICAF biogenic CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cnoc3)ccc2s1 144145006 QBOAHXYTGWMATQ-ZDUSSCGKSA-N 444.516 0.442 0 1 ICAF CN1CCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2[C@H]1Cc1ccc(O)cc1 238778100 HWKIERCNYOLMLM-FHCTVQHNSA-N 447.484 0.048 0 1 ICAF CN(C)CCc1c(C[C@@H]2O[C@]34OC[C@H](O)[C@H]3OC(=O)[C@]4(O)C2(C)C)[nH]c2ccccc12 1857536473 KRNNABWEUHHOFI-KMMOIWBLSA-N 430.501 0.983 0 1 ICAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@H](O)[C@@H]1OC2=O 2356432799 NAWLFLCZABMDRM-HRMJQOTNSA-N 448.380 0.370 0 1 ICAF COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]12 2356823147 GJHQMDSANUKXNO-KHMAMNHCSA-N 433.452 0.641 0 1 ICAF Nc1nc(OCCc2cc3ccccc3[nH]2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 28634734 VWETWISDPZSJHC-NVQRDWNXSA-N 426.433 0.123 0 1 ICAF in-vivo CCOC(=O)Cc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C 34168929 LVOSUQLYUCYKGQ-UHFFFAOYSA-N 425.445 0.835 0 1 ICAF COc1cc2c(cc1OC)[C@H](Nc1ncnc3c1ncn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2 49000062 LWFNPZTWTORIMW-FQVLQTIRSA-N 443.460 0.554 0 1 ICAF COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 58523531 AUSCFKBZBKSXKA-LNBCOLIQSA-N 446.408 0.353 0 1 ICAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc1 59764195 CFLKADWQQCOPAV-SFUJROHXSA-N 432.381 0.698 0 1 ICAF biogenic COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(C)cc3)c2=O)cc1 169335106 FEZJVMMUWBZIEI-UHFFFAOYSA-N 437.504 0.714 0 1 ICAF COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)[C@H](O)c4ccccc4)CCN3C2=O)cc1 2356583045 HGICCDBFGOJJTB-ZIBCJSCZSA-N 437.496 0.946 0 1 ICAF CS[C@]12CC3=CC=C[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3C(=O)CC[C@@H](O)[C@H]3N1C2=O 2356809291 APJIJTFDZHHCTG-ZTHWYHIRSA-N 436.555 0.518 0 1 ICAF COc1ccc(CCCNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC 49020013 RWLLDCNJACEGQC-FLTJSSMESA-N 445.476 0.500 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)c12 59731492 ZFPMFULXUJZHFG-OFOKGCAXSA-N 432.381 0.050 0 1 ICAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)c3cnccn3)O[C@H]2CO)c1 95677913 LUVVHBIYDBULDN-IEZWGBDMSA-N 434.518 0.792 0 1 ICAF CN1CCN(C(=O)[C@@H]2[C@@H](CO)[C@@H]3Cn4c(cccc4=O)[C@@H]3N2Cc2ccccc2F)CC1 95881235 HWWLJIDEVUHNCP-JRSMBCBASA-N 440.519 0.925 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2c(F)cnc(Br)c2[nH]1 587223105 VRJPHQQTWCOYHM-BQBZGAKWSA-N 432.206 0.684 0 1 ICAF O=C(C=Cc1ccccc1)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356461470 HNOZXQFKIYWTHH-KMKNWIINSA-N 432.425 0.328 0 1 ICAF CN1CCN(C(=O)C[C@@H]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)[C@@H](CO)O2)CC1 95906210 CWHKXXCMZYQZOP-RYQLBKOJSA-N 429.514 0.177 0 3 ICAF CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C 13557410 WFTUNHWUUXNPNY-ULQDDVLXSA-N 436.509 0.925 0 1 ICAF COc1cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@H](c1ccc(O)cc1)O2 14806833 YKLXLXHFKNDXOH-MXSGWDAWSA-N 448.424 0.286 0 1 ICAF endogenous,in-man O=C([C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)N1CCN(C2CCCCC2)CC1 20510822 QRSSACSDLWWBET-GOSISDBHSA-N 428.599 0.752 0 1 ICAF O=C(NC1CCCC1)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 27561921 YRPWUOMFKIPEQE-BPAMBQHCSA-N 448.480 0.315 0 1 ICAF CN(C)c1ccc(-c2cn([C@@H]3C[C@@H](O)[C@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1 36350127 ZWVQFRZANSMQRB-ILXRZTDVSA-N 427.350 0.027 0 1 ICAF C[C@@H]1O[C@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@H](O)[C@H](O)[C@H]1O 253636553 RTCDNZWWJOWUPJ-GWBPZMRTSA-N 431.485 0.050 0 1 ICAF CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C[C@@H]1NC(=O)[C@H]2SCC[C@H]2N1 618015200 YSYIGIUWRLFRPK-HBFSDRIKSA-N 433.578 0.703 0 1 ICAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H](OC(=O)c3ccc(O)cc3)[C@@H](O)[C@H]1OC2=O 2356628101 GVSKOPVFNBHWQX-LCSDLDFTSA-N 448.380 0.370 0 1 ICAF COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1O 14811718 WACBUPFEGWUGPB-IWTFSIHTSA-N 446.408 0.353 0 1 ICAF endogenous,in-man O=c1c(-c2ccc(O)cc2)coc2c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12 15259626 HIWJJOYYZFELEZ-DZTWTPHLSA-N 432.381 0.092 0 1 ICAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NC3CC3)CN21)NCc1ccc(F)cc1 15707689 DMGSRDXQSLWXTC-KSZLIROESA-N 433.553 0.790 0 1 ICAF biogenic COc1cc([C@H]2[C@]3(O)C[C@@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 100307208 UTKCEZMWSNDCMR-RQQOIDFUSA-N 428.393 0.157 0 1 ICAF in-vitro COc1ncc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CN)CC2)c(=O)n4C)cn1 118540726 KKFNHCJVSBHRAF-UHFFFAOYSA-N 448.487 0.871 0 1 ICAF CN1C(=O)[C@@H](N2CCc3cn(C[C@@H]4CCS(=O)(=O)C4)nc3C2=O)COc2ccccc21 1772586062 MEJYZTNAPIUYHG-YOEHRIQHSA-N 444.513 0.740 0 1 ICAF CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@@H](CNS(=O)(=O)c3ccccc3)[C@H]2O)cc1 2356337240 SVVMFTXVUYUDQL-QYZOEREBSA-N 440.543 0.287 0 1 ICAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1)N1CCOCC1 2356711620 IQOOFOJLTMVYEO-GJSASXELSA-N 445.438 0.725 0 1 ICAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]2N1C 95880478 CCBDMLKTXMAZHW-IZBJGVDFSA-N 425.485 0.984 0 1 ICAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NS(C)(=O)=O)ccc4O[C@@H]3[C@H](CO)O2)CC1 95902057 LHGLZDQGJZRLBC-HUOQQOJOSA-N 439.534 0.217 0 1 ICAF CN(Cc1cc2[nH]c(=N)nc(O)c2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 1857763559 UEKQSNRUUQURST-ZDUSSCGKSA-N 442.432 0.760 0 1 ICAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356444699 FQJDYUXXUCWXLT-FOQGZHGDSA-N 430.409 0.689 0 1 ICAF CC=C(C)[C@@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)C(=O)CC[C@H](C)C(=O)O1 2356542943 CHKQEDFOMALSCO-QJKQEOCESA-N 442.505 0.385 0 1 ICAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 61935959 RIULZWYYXGLLCC-SFNKJDCFSA-N 445.472 0.174 0 3 ICAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N)nc(N)n4)CC3)cc21 40866249 YHGAZOKTGTXGQB-UHFFFAOYSA-N 428.428 0.535 0 1 ICAF CO[C@@H]1[C@H](O)C(C)(C)[C@]2(O)[C@H](OC(C)=O)C[C@@]34C[C@](C)(O)[C@@H](CC[C@@H]3[C@](C)(O)[C@@H]12)[C@@H]4O 2356713310 FCIOTEDCVACDJA-VLGVQKRVSA-N 442.549 0.364 0 1 ICAF Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)C4CCCC4)CN3C(=O)[C@@H]21 25173011 WXEUOQFBRPAZHI-MXSMSXNCSA-N 427.505 0.014 0 1 ICAF biogenic CC(C)O[C@@H]1[C@H](OC(C)C)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO[P@@H](=O)O 28523386 ITQYSMVMPNBHRU-CKRXIKOQSA-N 431.386 0.585 0 1 ICAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 95905784 KECOIQLWSDUEEA-BPQIPLTHSA-N 438.481 0.509 0 1 ICAF CN1CCN(c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)CC1 587224070 YDKGGEJYMXFKHL-UKRRQHHQSA-N 432.481 0.139 0 1 ICAF C/C(=C\[C@]1(C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)NNC(N)=S 963205291 NYBLVYOHPZKKAV-HPAXYSMMSA-N 443.455 0.167 0 1 ICAF Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)C4CCCC4)CN3C(=O)[C@H]21 2356310944 WXEUOQFBRPAZHI-FZCLSBEQSA-N 427.505 0.014 0 1 ICAF C[C@H](O)[C@H](O)C=CC=CC(=O)O[C@@H]1C=C2[C@H](O)NC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 2356322517 LUEWKTLJJMIIKD-YPJDMIHMSA-N 435.517 0.704 0 1 ICAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1CCCN1CCCC1=O 199355607 ZOOHJWYEEOHYPL-GOSISDBHSA-N 449.596 0.668 0 3 ICAF Cc1cccc(-n2c(C)nc3ccc(N[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3c2=O)c1 5541659 FTJUOHLXJJXQOC-ZPAWYTMASA-N 427.457 0.214 0 1 ICAF O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12 14489965 GWACEFYEIOPAJV-KVEDYDLGSA-N 444.392 0.367 0 1 ICAF endogenous,in-man C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O 28460581 COWMXVMWLIKSGU-KMFMINBZSA-N 441.421 0.468 0 1 ICAF CNC(=O)[C@H]1CCCCNC(=O)CC[C@@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1 28564557 NSZHVJWSFHBPMB-SQNIBIBYSA-N 432.521 0.342 0 1 ICAF CC1=C(C(=O)OCCOCCOCCOCCO)[C@H](c2cccc(O)c2)NC(=S)N1 28827124 CLCAHXLGXIDKFM-SFHVURJKSA-N 440.518 0.770 0 1 ICAF CC(=O)OC[C@H]1O[C@@H](Oc2cc(COC(=O)c3ccccc3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O 35034298 FUCUESRRBJSDMA-OUUKCGNVSA-N 448.424 0.499 0 1 ICAF CC1(C)NC(C)(C)c2cc(N[C@H]3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc21 49088935 HRXAFROOQYQSCE-JQLJIJSLSA-N 442.520 0.942 0 1 ICAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 95885884 RQXRWTHAFLVOKQ-SMOSDQRPSA-N 436.480 0.824 0 1 ICAF COc1ccc(-c2cc(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 202126515 GWOKWCRSUJQOMD-QMCAAQAGSA-N 430.409 0.647 0 1 ICAF Cc1c(Br)cnc2[nH]c(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc12 587218860 LVOVHOJQDPLUDZ-RKDXNWHRSA-N 428.243 0.333 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4Cc5ccccc5C4)[C@@H](O)[C@H]3O2)cn1 2356293862 LJDPDTYKENNFMQ-JITRPMOWSA-N 426.517 0.469 0 1 ICAF COc1ccc([C@H]2CCc3c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(OC)cc3O2)cc1 2356495292 MPDDNOZYQCUCDA-QFHQZCAOSA-N 448.468 0.949 0 1 ICAF Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)ccc2n(C)c1=O 8671105 GQVKYRSOSAVGRX-UHFFFAOYSA-N 436.534 0.745 0 3 ICAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F 5812164 QUGIKFHGIQQZFD-CIUDSAMLSA-N 438.277 0.334 0 1 ICAF OC[C@H]1O[C@@H](Cc2cn(Cc3ccc(-c4ccc(F)cc4)s3)nn2)[C@H](O)[C@@H](O)[C@@H]1O 73239814 HDOVLHUACQQDNT-KRFUXDQASA-N 435.477 0.579 0 1 ICAF C[C@H](O)[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H]1O 257414198 FFFIPDPCGREKEW-JAPZGCBSSA-N 432.381 0.783 0 1 ICAF endogenous,in-man O=C(N[C@@H]1C[C@H](C(F)(F)F)CNC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O 618014635 NZZDMDRUJHLMNH-GXFFZTMASA-N 435.424 0.974 0 1 ICAF CCCc1nc(C)cc2c1C(=O)c1cc(=O)c3c(c(O)c1-2)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@]31O 2356327641 FSBWLHLWIYLPKF-TUMZLJIFSA-N 441.436 0.666 0 1 ICAF COC(=Cc1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@@H](C)O 2356403701 RZCYCKGJVROPOI-DIFFPNOSSA-N 442.428 0.385 0 1 ICAF COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)CSCC(=O)O)CCN3C2=O)cc1 2356876561 ZLYZLHQHJIXSRH-KBMXLJTQSA-N 435.502 0.030 0 1 ICAF COc1ccc([C@H]2CC(=O)c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 13322038 SBKZROAYFHGDCO-ORLNPVNMSA-N 432.425 0.580 0 1 ICAF in-man N=C(N)NCCCCC1=NO[C@@H](C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 28019919 WNZNRAZDYWKZAA-JKSUJKDBSA-N 448.480 0.280 0 1 ICAF CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O 95577578 VSHCSEYFWRZIDV-SFTDATJTSA-N 449.511 0.544 0 1 ICAF CO/C(=C1\C(=O)Oc2c1ccc(O)c2[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1 95914601 NDNUHGSNQYVEIK-XZMHOCMOSA-N 446.408 0.046 0 1 ICAF biogenic,in-vitro CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]1[C@@H]([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O 101668563 XRARAKHBJHWUHW-HSOHNMSNSA-N 437.577 0.502 0 1 ICAF CCN(C)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@@H](NC(=O)COCC(=O)O)CC[C@@]12O 26178040 QEEFXHOIAZPBFR-QKXARJMVSA-N 434.489 0.398 0 1 ICAF CCCCCSc1nc2c(N)ncnc2n1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 49113859 QMDINZFRFHLCFO-PYUPQCDSSA-N 449.426 0.419 0 1 ICAF COc1ccc(OC)c(C(=O)OCc2ccccc2)c1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95909773 DKWMCVOTTUDOPP-LZHVCYTJSA-N 448.468 0.903 0 1 ICAF biogenic,in-vitro O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O 254130906 HSUCQZFOKYINGG-BOSXTWCSSA-N 433.848 0.062 0 1 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 299815765 WHIMPHKFRJHNNB-FSNPWBFUSA-N 433.848 0.060 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc(F)c2[nH]1)C(=O)O 587221868 QWYHAFIWEGGXQX-DTWKUNHWSA-N 431.218 0.769 0 1 ICAF Nc1ncnc2c1c(SCC1CCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F 1857582264 UTCUPJWOPPSLET-AFCLKFOHSA-N 448.502 0.117 0 1 ICAF COc1cc(C2=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C=C3[C](O)C=C(O)C=C3O2)ccc1O 2356821886 PKQUHFOUQNYPSQ-CWWINAKGSA-N 433.389 0.725 0 1 ICAF CSCC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)c4cc(C)ccc4C)[C@@H]3C(=O)N2C1 25173313 OZBCXIXSLCUBFC-MYZZLAAOSA-N 444.557 0.465 0 1 ICAF biogenic CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](O)[C@H]3N1C2=O 35066245 AVDUYOJPBSBNCQ-PSJNWGMYSA-N 434.539 0.966 0 1 ICAF CC[C@@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CO)c(OCc2c[nH]cn2)c1)C(=O)O 72118052 YXCLZOYCAAHUIZ-WHCBVINPSA-N 433.465 0.476 0 1 ICAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H]1CN(C)C 95847359 FEGVFSOLSHLDDV-DOXZYTNZSA-N 445.524 0.022 0 1 ICAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1cnccn1 95906587 MJIDJQVETQRLOT-KYJSFNMBSA-N 438.481 0.623 0 1 ICAF COc1ccc2c(c1)c(S(N)(=O)=O)c(-c1ccccc1)n2C1=NNC(=S)N[C@@H]1N 169346657 QEBDCEXRNGQQMC-INIZCTEOSA-N 430.515 0.888 0 1 ICAF C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)CC=CC[C@@H](CC(=O)NCCO)C(=O)N1 254046493 RBRIDSDENRPBEF-OWCLPIDISA-N 426.510 0.847 0 1 ICAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 587790584 IOZMWUJFXXWPLT-FWDSHEKHSA-N 444.301 0.857 0 1 ICAF COC(=O)[C@]1(O)C[S@](=O)[C@@H]2CCC[C@@H](C)OC(=O)Cc3cc(O)cc(O)c3C(=O)[C@H]21 2356334799 NJWKUAGULZJZDD-VDBSFNLZSA-N 440.470 0.590 0 1 ICAF CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21 15941880 USWHJUSAFXTWGR-UHFFFAOYSA-N 439.515 0.600 0 3 ICAF CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(OC)cc1 61947134 QIVZZOANUVDMQG-DXEZIKHYSA-N 432.477 0.684 0 3 ICAF CC(C)COC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763361 BCFNWBHMWJJQAD-HOCLYGCPSA-N 433.465 0.805 0 1 ICAF C[C@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(CCN3CCOCC3)c(=O)n21 82211705 DSASYYZVQQDWCS-AWEZNQCLSA-N 429.477 0.639 0 1 ICAF COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 95906820 LLZIIMPMUMOZEF-YZGWKJHDSA-N 447.513 0.760 0 1 ICAF O=C(C[C@H](O)CCc1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356403203 CABXUTKOESVLFT-PTVVQSLXSA-N 432.469 0.432 0 1 ICAF CNCc1cc(O)c(OC)cc1C=CC(=O)O[C@@H]1[C@H](O)O[C@H](C)[C@H](O)[C@H]1OC(C)=O 2356557216 FRFBCTSDDRZLDV-UGFAOZRMSA-N 425.434 0.075 0 1 ICAF COc1ccc([C@H]2Cc3cccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1O 2356751880 VCSSIMKISKEQEO-JCDBWPDUSA-N 448.424 0.034 0 1 ICAF CCn1c(=O)n(CC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)c(=O)c2ccccc21 2923228 CEAMRJTZZRVHSU-UHFFFAOYSA-N 441.532 0.516 0 1 ICAF CCOC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 13781569 DXPBRYSUDXIFKV-SFHVURJKSA-N 446.529 0.848 0 1 ICAF CCCCSc1nc2c(N)ncnc2n1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 49017120 VFLYSLPYKLFYSL-HMMKDHSLSA-N 435.399 0.029 0 1 ICAF CN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCC[C@@H]21 169686380 TVHVNHXNOLABJY-OSMZGAPFSA-N 440.503 0.206 0 1 ICAF C[C@@H](O)C(=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 255282252 XXODEMBNTRANPZ-HNDRJJDJSA-N 442.549 0.100 0 1 ICAF O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@]21Nc2ccccc2[C@]2(Nc3ccccc3)[C@@H]3OC[C@@H](O)[C@H]3O[C@@H]12 299805985 LUHQLGJGQTUIAX-VRMDXANHSA-N 438.480 0.844 0 1 ICAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cnccc2[nH]1 587226857 VCDAPPCNNSZZRA-DCGLDWPTSA-N 445.524 0.451 0 1 ICAF O=C(N1CCN(c2ccc(N3CCCC3)nn2)CC1)n1sc2c(ccc[n+]2[O-])c1=O 1772623423 WPYOHTJXPLYYBZ-UHFFFAOYSA-N 427.490 0.877 0 1 ICAF Cn1ccc(S(=O)(=O)N2CCN3C(=O)c4cccc(NC(=O)C5CC5)c4OC[C@H]3C2)n1 1772605481 IDFJBQBUVJZPEZ-CQSZACIVSA-N 445.501 0.676 0 1 ICAF C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 61948369 RBRIDSDENRPBEF-MXPMBAMNSA-N 426.510 0.847 0 3 ICAF O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O 33830165 IDRSJGHHZXBATQ-KWLWEVDOSA-N 430.365 0.437 0 1 ICAF biogenic,in-vitro COc1ccc([C@H]2CC(=O)c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 257538547 SBKZROAYFHGDCO-JVIDXOEFSA-N 432.425 0.580 0 1 ICAF endogenous,in-man Cc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1C)O[C@@](C)(CCC(=O)O)CC2 535386058 NOZSTAZEOBPSBY-MQJAYNKMSA-N 440.445 0.523 0 1 ICAF in-vitro N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2c(Br)cnc(Cl)c2[nH]1)C(=O)O 587219400 OIIZBEWPILICJR-RQJHMYQMSA-N 448.661 0.678 0 1 ICAF CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C[C@@H]1NC(=O)[C@@H]2SCC[C@@H]2N1 618015199 YSYIGIUWRLFRPK-CMKODMSKSA-N 433.578 0.703 0 1 ICAF COC(=O)[C@H](NC(=O)[C@H]1[C@H](NC(=O)NC(C)C)CCN1C(=O)c1cnccn1)C(C)C 36353030 WUYQUDCAOJSOQB-FVQBIDKESA-N 434.497 0.081 0 1 ICAF biogenic CCCCC[C@H](C)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCc1nn[nH]n1 40786049 QTJGTFTYRMDYHG-RWMBFGLXSA-N 429.547 0.195 0 1 ICAF C=CN1CC[C@@H]([C@@]2(c3cnccn3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)C1=O 963225603 VOOGTTMLFQBIPY-VFPDKUSMSA-N 433.472 0.193 0 1 ICAF COc1cc2c(cc1OC[C@H](O)CN1CCN(C(=O)[C@H]3CCCO3)CC1)C(=O)[C@H](C)OC2 1857618692 XINNVWZRJXHNLZ-KVSKMBFKSA-N 448.516 0.860 0 1 ICAF COc1ccc([C@@H]2CCc3c(cc(OC)cc3O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)cc1 2356495290 MPDDNOZYQCUCDA-NDIHTTOJSA-N 448.468 0.949 0 1 ICAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@H](O)[C@H]2O)cc1 2356670688 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CCNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 28394463 CSZTXEWLZCFIMW-ZIGSKRJUSA-N 438.448 0.117 0 1 ICAF CC(C)OC(=O)[C@H](N)CCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O 32138269 CUISBYJUBBRLGB-CVXDVXMKSA-N 425.511 0.035 0 1 ICAF OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O 35051236 ABVCUBUIXWJYSE-KWLWEVDOSA-O 433.389 0.676 0 1 ICAF in-man OC[C@@H]1O[C@@H](n2cnc3c(NC[C@@]4(O)CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 36271982 OWHFOAHUKOQIKB-QIFAKEJRSA-N 441.488 0.464 0 1 ICAF COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3C(=O)[C@H]2O)cc1 85934293 KDOAIGQCYMINEB-LNGAJVKNSA-N 448.424 0.284 0 1 ICAF in-man O=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1cnccn1 95797174 FHOJCHSNGYYUHF-MWRLGJARSA-N 445.479 0.759 0 1 ICAF CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 95906389 HMDZWZQYIHAYFV-BPQIPLTHSA-N 429.514 0.247 0 1 ICAF 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40393527 RAQTXLRZWSFQHS-UHFFFAOYSA-O 437.461 0.888 0 1 ICAF COc1ccc2c(c1)O[C@@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 137747336 PVEMGMOWXQUWRD-MWVQGVBFSA-N 432.425 0.484 0 1 ICAF CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)CCC(=O)O)nn3C)nc2n(CCC)c1=O 13559716 GXTSBBNAXLHCCI-UHFFFAOYSA-N 431.453 0.910 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@](O)(CO)[C@@H]4O)cc3o2)cc1O 2356628362 PXOCSOFBWHOQPV-HKBOAZHASA-N 432.381 0.699 0 1 ICAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O 26944613 TZHUZTWTURULJX-UHFFFAOYSA-N 435.452 0.011 0 1 ICAF CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](C(=O)NCc2cccc(F)c2)[C@@H](O)[C@H]1O 40937817 RHSIETIEHQQGAC-ZBYUQBLASA-N 436.831 0.596 0 1 ICAF O=c1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12 59762600 BBPVLQOHFINNBJ-QRMQHYBJSA-N 432.381 0.050 0 1 ICAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO 95676900 BMWSYQFQMBOYKL-NUJGCVRESA-N 441.550 0.046 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)cc1 3419454 ZXYROMNDYCPJKL-WMLDXEAASA-N 446.547 0.144 0 3 ICAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2cccn2-c2nccs2)[C@@H](O)[C@H]1O 61947284 PDANHRLXDXYIQD-LSCFUAHRSA-N 428.478 0.065 0 3 ICAF NC(=O)[C@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1 38216814 HVAGYPIRUYTKKS-OKZBNKHCSA-N 444.513 0.500 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c12 43465411 KMOUJOKENFFTPU-PPQDBTBKSA-N 432.381 0.050 0 1 ICAF O[C@@H]1CO[C@@H]2[C@H]1O[C@@H]1[C@]3(CO[C@H]4[C@H]3OC[C@H]4O)Nc3ccccc3[C@]21Nc1ccccc1 299805984 LUHQLGJGQTUIAX-RHXOVTOESA-N 438.480 0.844 0 1 ICAF Nc1nc(N)nc([C@]2(CCC(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962657456 BWNOZDFLGZMSLO-LEWJYISDSA-N 437.460 0.791 0 1 ICAF CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(COc2ccccc2)nn1 2356548969 MIPUQHSQWFNHOI-CUWPLCDZSA-N 426.521 0.820 0 1 ICAF COc1c(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccccc3)cc(=O)c12 2356784338 OEZOKUSEUYXERJ-RNZCHXPYSA-N 446.408 0.353 0 1 ICAF C[C@H]1C(c2cn3cnc(C(=O)[C@@H]4CCCN4)c3s2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 28640063 HROHRMLRRMHIHZ-COJLNKHHSA-N 430.486 0.984 0 1 ICAF N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)c1 34689209 CROZVKXDALXCPS-MSOLQXFVSA-N 445.520 0.960 0 1 ICAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1 95907139 HBIUCUBWOVDNOY-SXLOBPIMSA-N 449.504 0.933 0 1 ICAF CN(C)S(=O)(=O)c1ccc2c(c1)[C@H](C1=Nc3ccccc3[C@@]1(O)[C@@H](O)CO)C(=O)N2 169692436 AENRCRTWVVCMEQ-SQGPQFPESA-N 431.470 0.300 0 1 ICAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@@H]5CCCO5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 299858817 HAPGDXOGTRCUFO-NRMQNWBOSA-N 437.848 0.026 0 1 ICAF CCS(=O)(=O)c1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 587217935 DHZIMWCXDNYFHL-ZYHUDNBSSA-N 426.451 0.181 0 1 ICAF O=P(O)(O)CCOC[C@@H](COCP(=O)(O)O)Cn1ccc2c(O)ncnc21 1772602779 YYVBQMVVRKHCBW-JTQLQIEISA-N 425.271 0.099 0 1 ICAF CC(=O)N1CC[C@H](NS(=O)(=O)c2cccs2)C[C@@H]1C(=O)N[C@H](CC(C)C)C(N)=O 2356712524 FLTFXZHPDBSLHR-RRFJBIMHSA-N 444.579 0.422 0 1 ICAF COc1c(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@H](c1ccccc1)O2 2356782083 CPXZISWNTZFBER-XYADHLCSSA-N 448.424 0.286 0 1 ICAF O=S(=O)(NCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2 36380430 GHLXURDUKGBINJ-UHFFFAOYSA-N 434.442 0.993 0 3 ICAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCc2cnnn2CCCC1=O 61946238 IGJDKOMBBXSAPT-UWVAXJGDSA-N 444.536 0.970 0 3 ICAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F 17214130 QUGIKFHGIQQZFD-DJLDLDEBSA-N 438.277 0.334 0 1 ICAF C[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)nc1 36107685 HENQDYITXADQME-SUMWQHHRSA-N 432.525 0.500 0 1 ICAF OC[C@@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49021610 UPNRHMKJJKJRCL-AJKMGBEJSA-N 435.868 0.107 0 1 ICAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OCCOCCN(C)C)cs1 82071256 DXLRMMWMRWYCPR-OAHLLOKOSA-N 446.595 0.752 0 1 ICAF O=C1N[C@H]2c3nc4ccccc4c(=O)n3[C@@H]1C[C@@]1(O)c3ccccc3N3C(=O)C4(CC4)N2[C@@H]31 169396578 KDEIHABGQBSWKG-OVJGHYRJSA-N 441.447 0.878 0 1 ICAF CNC(=O)c1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1 1857553751 KLFNKFZNXZTLKD-OUUKCGNVSA-N 430.457 0.036 0 1 ICAF CC[C@H](C)C(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O 2356475842 SCKFORCLFKGWPJ-ORJLGACHSA-N 430.494 0.877 0 1 ICAF OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O)[C@@H](c2ccc(O)cc2)O3)[C@@H](O)[C@H](O)[C@H]1O 2356845184 OCGLXGCNMTXSQJ-JRBOJVLQSA-N 434.397 0.309 0 1 ICAF N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1 15958270 HLRNKNWIWDVDDM-AEFFLSMTSA-N 444.488 0.711 0 1 ICAF biogenic CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)O[C@@H]1O 26669925 JGQBKVZBVBLNAV-STHPQGGCSA-N 447.488 0.679 0 1 ICAF CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O 33423078 PZIQDUSGQUZEBS-ZDUSSCGKSA-N 428.444 0.165 0 1 ICAF biogenic,in-vitro CCCCCCC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49017974 OLTSYFIBMUFIHW-AOEPVMTBSA-N 432.481 0.838 0 1 ICAF CS(=O)(=O)N1CCN(C(=O)c2cc(Cc3nnc(O)c4c3NCCC4)ccc2F)CC1 84689727 KSLDOSRWFBDYRY-UHFFFAOYSA-N 449.508 0.988 0 1 ICAF O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356617493 GWACEFYEIOPAJV-KMKNWIINSA-N 444.392 0.367 0 1 ICAF Cc1cc(Br)c(O[C@@H]2C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@H]2O)c2c1CCC2 3838865 UZWXAJRKMYDDMI-BFYDXBDKSA-N 439.306 0.647 0 1 ICAF biogenic NCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 14684289 DDCLBYSFIHXSIU-KSZLIROESA-N 443.504 0.172 0 1 ICAF biogenic Nc1nc(N)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cnc2n1 27299202 WPCFFSKNSLGYRV-AWEZNQCLSA-N 439.432 0.417 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 28541340 IDRSJGHHZXBATQ-MFPFFRNPSA-N 430.365 0.437 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c12 95889757 ZCOLJUOHXJRHDI-OWYHGVQQSA-N 432.381 0.050 0 1 ICAF O=c1c(O)c(-c2ccc(O)c(OC[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12 263638252 SUHWVNMETOVZRI-OYYDLILQSA-N 448.380 0.143 0 1 ICAF N=c1nc(O)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc2)c(N)[nH]1 473119649 BCFRGOQGMKXYKO-JTQLQIEISA-N 447.408 0.259 0 1 ICAF O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962648334 XIBRFCJMGPRJJE-NFOFIHSESA-N 428.485 0.003 0 1 ICAF CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1-c1ccc(C(=O)N2CCOCC2)cc1 1911580470 ONQFETXPMZBVQB-MRXNPFEDSA-N 443.529 0.985 0 1 ICAF C=C1C(=O)N2[C@@H]3Nc4c(cc(Cl)c(OC)c4OC)[C@]3(O)[C@H](O)[C@]2(SC)C(=O)N1C 2356397252 LAINHQWJVLEZJU-LAQRGFTBSA-N 441.893 0.545 0 1 ICAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)c3ccc(F)cc3)O2)CC1 95885971 QGIYAQZJDNFTBG-XSDIEEQYSA-N 449.523 0.739 0 1 ICAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)c3ccccc3F)O2)CC1 95887362 JLPSQBARJGYMKN-NLEAXPPASA-N 449.523 0.739 0 1 ICAF CN(CC(=O)NCc1ccc(Cl)cc1)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O 169332286 AOQYDZJWMWWKJP-KRWDZBQOSA-N 444.919 0.963 0 1 ICAF Cn1nnnc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5CC[C@@H]45)[C@H]3C2=O)CC1 169365774 MQRACMAOAZHKAG-MJJLTSLDSA-N 425.537 0.556 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)O 587219899 PTDQSGBPCOAKIN-RFZPGFLSSA-N 438.750 0.281 0 1 ICAF O=C(Nc1ccc(Cl)cc1Cl)[C@H](O)[C@@H](O)C(=O)N1CCC2(CCNC2=O)CC1 1857546484 DDNQNURACHOBTF-ZIAGYGMSSA-N 430.288 0.782 0 1 ICAF OC[C@@H]1O[C@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@@H](O)[C@@H](O)[C@@H]1O 14584319 VGSYCWGXBYZLLE-QUFYXYQBSA-N 446.408 0.204 0 1 ICAF endogenous,in-man NC1=NC(=O)N=C(N)C1[C@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 49678483 ZLUQZDICDSPQNC-AWEZNQCLSA-N 434.499 0.767 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@@H]1O2 95899693 UQPCIXCJZCGEGG-LUFCQUEKSA-N 446.548 0.345 0 1 ICAF CC(=O)N1CCN(C(=O)c2ccc3ccc(N4CCN(S(C)(=O)=O)CC4)n3c2)CC1 1772635224 YKCJWEXLMRLLJQ-UHFFFAOYSA-N 433.534 0.325 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@@H]3CO)cc(O)c12 2356653745 JESDKNLHROQYES-REOGEMFVSA-N 432.381 0.255 0 1 ICAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2ccccn2)N1C 2356848816 PIZOJZMCRXUZKU-AQCRLBJHSA-N 429.565 0.872 0 1 ICAF CN(C)C(=O)C(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 13977018 ZQDWKAJNPJBABY-CQSZACIVSA-N 445.451 0.400 0 1 ICAF CCN(CC)CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CN(CC)CC)C(=O)[C@@H]2[C@H]31 195119201 MWYILWLIWSFDQH-ZYXUFUNZSA-N 442.560 0.849 0 1 ICAF CN(C)Cc1cn(C[C@@H]2C[C@H](NC(=O)Nc3ccc4c(c3)OCCO4)[C@@H](O)[C@H]2O)nn1 2356752221 RYVULWBHIBMEQI-RMBDZISWSA-N 432.481 0.043 0 1 ICAF CN1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4c3-c3c[nH]nc3CC4)cc2)CC1 14945784 PJRCMEZXYSMKDS-UHFFFAOYSA-N 441.517 0.396 0 1 ICAF Nc1nc2c(ncn2COCCOC(=O)c2cccc(CN3CCOCC3)c2)c(=O)[nH]1 72179894 CZZJTADAIDLJHY-UHFFFAOYSA-N 428.449 0.365 0 1 ICAF Cc1ccc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2c1 96175381 ZVCWTCOSNLVQCJ-FTWQHDNSSA-N 435.864 0.021 0 1 ICAF CO[C@H]1O[C@H](COc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O 299831743 RCCQLWYUFMUODM-OSKXVONFSA-N 446.408 0.704 0 1 ICAF CC(C)=CCc1cc2c3c(c1)N(C)C(=O)[C@@]31O[C@]3(O)[C@H](O)C(=O)N4C(C)(C)[C@H](C2)[C@@H]1[C@]43O 2356382993 VOJNLRRQHGBEKI-VCCAITHHSA-N 440.496 0.558 0 1 ICAF Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O 2356581997 SDBQYVXWMRNYEI-SVZPGXKISA-N 434.397 0.097 0 1 ICAF NCCC[C@@H](C(=O)O)N1Cc2cc(NCc3cnc4nc(N)[nH]c(=O)c4c3)ccc2C1=O 13800191 IRSZGKLLTGEBKA-INIZCTEOSA-N 437.460 0.660 0 1 ICAF CC[C@H](COC)Nc1nc(N2CCN(C(=O)C(N)=O)CC2)nc2cc(OC)c(OC)cc12 82118459 CKGJCTBITVWAJA-CYBMUJFWSA-N 446.508 0.618 0 1 ICAF CC(=O)OC[C@H]1O[C@@H](Oc2ccc(N)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 141108890 BXZPMBDMUIOXQQ-LCWAXJCOSA-N 439.417 0.731 0 1 ICAF biogenic Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4NS(C)(=O)=O)n2)cn1 1772581470 HIVAELONZKWHKH-FVCCEPFGSA-N 429.890 0.103 0 1 ICAF N=C(N)Nc1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1 1857637340 FNQUEHLUBKLFDF-PKOBYXMFSA-N 444.536 0.832 0 1 ICAF CC1=C[C@@H]2[C@H]3[C@]4(N[C@@](O)(CC4=O)[C@]24C(=O)N[C@H](CC(C)C)[C@H]4[C@@H]1C)[C@@H](O)CC[C@@]3(C)O 2356324750 KIBZWQUXTPVHRM-BOTHJQCCSA-N 432.561 0.871 0 1 ICAF C=C1C(=O)N2[C@@H]3Nc4c(cc(Cl)c(OC)c4OC)[C@]3(O)[C@@H](O)[C@]2(SC)C(=O)N1C 2356397251 LAINHQWJVLEZJU-FZCLSBEQSA-N 441.893 0.545 0 1 ICAF O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3C[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c21 2356650623 LUASJEGCEVFBHI-MBVHYKMASA-N 432.425 0.647 0 1 ICAF COC(=O)[C@H](O)C[C@@](O)(C(=O)OC)[C@H]1Cc2c(oc3cc(C)cc(OC)c3c2=O)S1 2356788945 CRZRSCKOYPQBHS-GIQGCJHYSA-N 438.454 0.955 0 1 ICAF Nc1nc(N)c(CCCCc2csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)c(=O)[nH]1 4770739 ZQBPZVWLVLMTNM-NSHDSACASA-N 437.478 0.609 0 1 ICAF COc1ccc([C@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2=O)cc1 31500887 HFGKWDADYLJTEW-TUYKCJADSA-N 432.425 0.233 0 1 ICAF COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O 59736963 RQZJKRNQAPBBAP-UEZRVHFLSA-N 446.408 0.353 0 1 ICAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 95885881 RQXRWTHAFLVOKQ-GIYDNNGJSA-N 436.480 0.824 0 1 ICAF C[C@@H](O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H]1O 100771842 PMWOCSJXZDDAPR-FXLGBOHDSA-N 432.381 0.783 0 1 ICAF endogenous,in-man O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O 263607001 RMIMRCQCZZIEDQ-XLSPSMHOSA-N 433.848 0.062 0 1 ICAF C=C1N[C@@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@H]1C(=O)NCc2nc3ccccc3c(=O)n21 2356813997 BWPMUANDWXIZSP-IMRHEYAYSA-N 429.436 0.635 0 1 ICAF COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(C(C)=O)CC2)c1 206494298 DTFSXPQUESNYTI-QGZVFWFLSA-N 439.534 0.938 0 3 ICAF CSc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 13776841 MBNHRZOEDIGOLA-XLPZGREQSA-N 442.283 0.423 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@@H]1O 14689654 ODOVSOIHEQVVMZ-LQEKVKDMSA-N 432.425 0.328 0 1 ICAF endogenous,in-man CC(C)[C@@H](NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)O[C@H]1O 26749695 ASGHIPSJIOETFI-BPSNYSSFSA-N 444.440 0.808 0 1 ICAF CCCCNC(=O)OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 27618940 RBKABLKVVZZNFQ-RHRATHSCSA-N 436.469 0.173 0 1 ICAF COc1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(-c3ccc(O)cc3)cc(=O)oc2c1 59729578 RHQMMFRZBGVKSM-ADNIJMRFSA-N 446.408 0.353 0 1 ICAF O=c1cc(-c2ccccc2O)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 59729819 LNUNSWVNHKOUNQ-JOZSIVFUSA-N 432.381 0.050 0 1 ICAF COc1cc(O)cc2c1C(=O)C[C@H](c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc1)O2 59777539 ZXWFRMFIGVXAJG-DSEUMGGYSA-N 448.424 0.286 0 1 ICAF CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3[C@]1(O)[C@@H](O)CO)C(=O)N2 87722300 DLNKXEVJGWFQNI-MQATXOIISA-N 431.470 0.267 0 1 ICAF CC(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(C(=O)N(C)C)c4)c3=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CO 95662083 GXXRUFXRZFHIFE-LMCOJAPRSA-N 439.468 0.812 0 1 ICAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCOCC1 95885386 OGGYMQOOXCXQPT-WTGUMLROSA-N 436.480 0.824 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@H]1O2 95899687 UQPCIXCJZCGEGG-DUCQWWKISA-N 446.548 0.345 0 1 ICAF C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/C[C@H](CC(=O)NCCO)C(=O)N1 169357231 RBRIDSDENRPBEF-YEHCYSSBSA-N 426.510 0.847 0 1 ICAF COCCNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(C2=CC=C[CH]N2)CC1 2356869484 XMTOTNUFLULZEM-HSALFYBXSA-N 433.646 0.587 0 1 ICAF COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(CC3CC3)C(=O)[C@@]21C 15941172 JYHZRXJCSQBKCO-OZQHCQBDSA-N 443.456 0.256 0 3 ICAF CC(C)[C@@H](NC(=O)COc1cc2ccccc2cc1C(=O)O)C(=O)N[C@H]1CC(=O)O[C@H]1O 26747962 JPRMMEXMBCGVFV-VQPPSCEASA-N 444.440 0.808 0 1 ICAF C[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1 36179039 ZLWKYTCVHLWEOJ-CQSZACIVSA-N 437.500 0.303 0 1 ICAF Cc1cn([C@H]2C[C@H](O)[C@@H](CNS(=O)(=O)c3ccc4ccccc4c3)O2)c(=O)[nH]c1=O 95572850 PNGVOPOHQRCXDZ-RCCFBDPRSA-N 431.470 0.625 0 1 ICAF C[C@@](O)(/C=C/[C@@H]1OC(=O)C=C[C@H]1O)[C@@H](C[C@@H](O)/C=C\C=C\C=C\CO)OP(=O)(O)O 169367189 JIAYUFWCNLGCTK-YBLYHTDLSA-N 446.389 0.026 0 1 ICAF CCOC(=O)CNC(=O)CN1CCO[C@@]2(C/C=C/Cc3ccccc3OCCNC2=O)C1 618017312 NVEUDXHTVRGANI-NFOSPISASA-N 445.516 0.434 0 1 ICAF O=C(Nc1ccc(Br)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC2(CCNC2=O)CC1 1857574122 RJXTYKJJFVHHMX-ZIAGYGMSSA-N 440.294 0.238 0 1 ICAF COc1cccc(NC(=O)N[C@@H]2CCN(C(=O)C=C(C)C)[C@@H]2C(=O)N(C)CC(N)=O)c1 25171180 LBHZZLHQMFXCNR-APWZRJJASA-N 431.493 0.696 0 1 ICAF biogenic NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N[C@H](CCc1ccccc1)C(=O)O 38664806 FOJUHLDAXGNCIP-QYZOEREBSA-N 441.484 0.718 0 1 ICAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 261193007 ZWOLULVBRWRIAN-GFLQDLJJSA-N 443.573 0.988 0 1 ICAF C[C@]12C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 2356663345 BQXLDTNVUMHVIU-CDFPIVRFSA-N 448.512 0.333 0 1 ICAF COc1cc(O[C@@H]2[C@H](O)O[C@H](CO)[C@H](OC)[C@H]2O)cc2cc3c(c(O)c12)CO[C@@H](C)C3 2356711708 RBGCWNKNCPAXOP-APSICIIOSA-N 436.457 0.848 0 1 ICAF CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 29481918 VIPWFFIPTJVGGZ-FAYOZSNISA-N 444.506 0.579 0 1 ICAF COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 40891868 RAVXJUVWDPLEKN-OUUKCGNVSA-N 448.424 0.647 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12 58534071 ATZZRHLIRRPCRD-ZNJKIUPRSA-N 432.381 0.092 0 1 ICAF CCNc1nc(N2CCN(CCNC(=O)COC)CC2)nc2cc(OC)c(OC)cc12 82119002 TXARWIAJKYTARS-UHFFFAOYSA-N 432.525 0.963 0 1 ICAF 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438.488 0.885 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4cnccc4Cl)[C@@H](O)[C@@H]3O2)cn1 2356290403 RKPFHSYNQKIFAN-TWRRNRRFSA-N 435.912 0.550 0 1 ICAF COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@H]12 2356854583 RQLWDZMFMMUKGA-RSJGLCBASA-N 431.518 0.629 0 1 ICAF CC(C)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O 27420966 KFKJGDBVVDQSAK-FPMFFAJLSA-N 431.486 0.721 0 1 ICAF C[C@@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@]3(CCN4C)[C@H]2O6)[C@@H](O)[C@@H](O)[C@H]1O 100767997 RTCDNZWWJOWUPJ-NTZYPULLSA-N 431.485 0.050 0 1 ICAF CC(=O)O[C@@H]1[C@H]2[C@@](C)(O)CC[C@H](O)[C@]2(C)[C@H](O)CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]21O 101640897 XKQLUUAHCWUFFQ-NEYCKECESA-N 426.506 0.840 0 1 ICAF CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 238778236 NYWDXRKGBVXINM-WIJSBRJSSA-N 434.441 0.613 0 1 ICAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 257462240 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1 ICAF CCS(=O)(=O)c1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 587217933 DHZIMWCXDNYFHL-PWSUYJOCSA-N 426.451 0.181 0 1 ICAF COC(=O)c1c2c(c3ccccc3c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(C)(C)CC2 2356678927 YQMADAXOMFIANY-VBGUPWIQSA-N 448.468 0.909 0 1 ICAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)ccc1O 2356755475 OLZHEVHFBFCEBB-WHZJULEDSA-N 448.380 0.058 0 1 ICAF O=CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C[C@@H]1C[C@@H](CN(C=O)C1)c1cccc(=O)n1C2 15263934 OBFGRABVBUQJNE-YRPNKDGESA-N 436.512 0.848 0 1 ICAF biogenic CC(C)C[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)O)C(C)C 16025961 MKRQIDMKTSODAP-NVXWUHKLSA-N 432.477 0.446 0 1 ICAF biogenic O=C(O)[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccccc4)cc(=O)c3c2O)[C@@H](O)[C@@H](O)[C@@H]1O 59736949 OJLSRRUAFRVUSN-AOEKRCNNSA-N 446.364 0.142 0 1 ICAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@@H]4c5ccccc5C[C@H]4O)nc23)N1 205039060 IFVKGXXFFHIRNY-IAGRGRHTSA-N 432.444 0.949 0 1 ICAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(O)nc(N)nc3[nH]2)cc1 586940087 HSAUKWGSZFWQHG-LBPRGKRZSA-N 431.478 0.591 0 1 ICAF COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c1O[C@@H](c1ccccc1)CC2=O 2356567884 BZGHUZGALXIEBL-FNPVSLCBSA-N 448.424 0.286 0 1 ICAF COc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)N2CC[C@H](O)C2)N3C)cc1 2356839065 MFSPLOHPJORHMX-BAYUQKDNSA-N 430.549 0.442 0 1 ICAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F 95755233 ANBWOJUAJVOJEN-MPRPZVOOSA-N 449.504 0.866 0 1 ICAF C[C@@H]1[C@@H](O)[C@H](O)O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@@H]1O 238752174 OBPMSXUPNDBUII-GLYWERGQSA-N 432.381 0.988 0 1 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 5885393 HSUCQZFOKYINGG-PDOICOKGSA-N 433.848 0.062 0 1 ICAF Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)N2 40917436 NJZPEYYRVZHUEO-TZMCWYRMSA-N 443.464 0.528 0 1 ICAF NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2cc(N[C@H]3CCc4ccccc43)ncn2)[C@H](O)[C@@H]1O 114583109 RUHJKRPGNBYWRN-DRLYGMLMSA-N 435.506 0.318 0 1 ICAF CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3ccc(O)nc3=O)O[C@@H]12 254128421 OULMRRVPNZQUTD-DFMBRWPFSA-N 436.465 0.520 0 1 ICAF O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccccc1F)C(=O)O)C(=O)O 1857656881 XOOAZTDLNVRQLK-KBPBESRZSA-N 441.412 0.683 0 1 ICAF CC(=O)NC1CCC(=C[C@H](NC(=O)[C@H](C=C2C=C[C@@H](N)CC2)NC(C)=O)C(=O)O)CC1 2356522291 BZYYTAOQKTUZST-OFURLBHNSA-N 432.521 0.669 0 1 ICAF CS[C@]12CC3=CC=C[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3C(=O)CC[C@H](O)[C@H]3N1C2=O 2356809289 APJIJTFDZHHCTG-JJGBLWKDSA-N 436.555 0.518 0 1 ICAF CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(F)cc3)nn2)[C@H](C(=O)OC)C1 96019771 XRNNYOMJEGCTSS-SFHVURJKSA-N 439.513 0.865 0 3 ICAF CC(=O)OCCN1C(=O)c2c(O)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O 13644556 AABAZSPWJLHYBX-UHFFFAOYSA-N 449.441 0.120 0 1 ICAF COc1ccc2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1OC 15956344 QDCWZBFDNXDGBU-CYBMUJFWSA-N 435.433 0.679 0 1 ICAF biogenic NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O 28089001 PXCOVVURIHUFNG-IRXDYDNUSA-N 434.493 0.602 0 1 ICAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1 95894300 RADIWLHCISQWFE-TXPKVOOTSA-N 427.423 0.973 0 1 ICAF CC1=C(c2ccc3nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c3c2)NNC(=O)C1 587219019 JMHOPWACIGSLHD-YPMHNXCESA-N 444.448 0.143 0 1 ICAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@H](CCN3Cc3ncc[nH]3)N2C)cc1 2356299659 KXZMWVSWCNPQAZ-LZNRXBQRSA-N 440.548 0.888 0 1 ICAF CCC[C@@H]1C[C@H](NC(=O)[C@H]([C@H](C)O)[C@@H]2O[C@H](SCC)[C@H](O)[C@H](O)[C@H]2O)N(CC)C1 2356672465 KIEDOUIDOXYMMD-CJAYNIIESA-N 434.599 0.128 0 1 ICAF O=C(NCCN1CCN(c2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 58056258 WDPKHTAHXLXHJH-SFHVURJKSA-N 446.577 0.749 0 3 ICAF aggregator N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)Cc2nnnn2-3)cc1 3932755 SXAVWARGHMNBCH-UHFFFAOYSA-N 434.416 0.629 0 1 ICAF CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)N1CCC[C@@H](C(=O)NCCC(=O)O)C1 13602864 RMPDPJUTEPDOAS-HUUCEWRRSA-N 428.530 0.838 0 1 ICAF CCOC(=O)[C@@]1(C)C(=O)c2cc(N)c(N3CCN(C)CC3)cc2N(C2CC2)S1(=O)=O 169323864 BAVWRJIMDZEADA-HXUWFJFHSA-N 436.534 0.837 0 1 ICAF COc1cccc2c1C(=O)O[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)C2 238752776 WKVUMMHLFACFSW-BIPLRESBSA-N 432.425 0.328 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c(O)c2[nH]1)C(=O)O 587221245 VTBAPXOAXIGUNX-APPZFPTMSA-N 429.227 0.335 0 1 ICAF Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c1CCc1c(C)c(O)cc(CO)c1-2 2356577434 DLRPMPPEDKOOAS-GMISPTPDSA-N 432.469 0.446 0 1 ICAF Nc1nc(N)c(SCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(=O)[nH]1 1539235 ZZZQDZDFSDBALW-QMMMGPOBSA-N 441.491 0.378 0 1 ICAF COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@](O)([C@@H]2CN2)CC(=O)[C@@]31O 13375239 UYHQCZYRKRLVIT-ITGFXFETSA-N 445.424 0.430 0 1 ICAF biogenic CC(C)=CC(=O)N1C[C@H](NC(=O)NC(C)C)C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 25180224 HSIQRXSSGFYZFL-CEXWTWQISA-N 443.548 0.843 0 1 ICAF biogenic COc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36272076 PDCRQRXFQSQZOB-XJSPYZKOSA-N 427.461 0.936 0 1 ICAF C[C@H](NC(=O)CCCCCOP(=O)(O)O)[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O 58541160 BZZAOAFSOANLEC-MNOVXSKESA-N 447.314 0.954 0 1 ICAF O=C(NCCCN1CCOCC1)[C@@H]1N[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@H]1CO 95880966 AYSADPLDFRHOAG-KRXUUXHPSA-N 442.560 0.505 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12 238774888 MYXNWGACZJSMBT-VGOMHZMQSA-N 432.381 0.092 0 1 ICAF CC1=C(Sc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)[C@H]2C(=O)NC(N)=N[C@H]2N1 253896674 OMHZMMMKMRPSKH-UXIGCNINSA-N 447.473 0.048 0 1 ICAF C[C@@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@@H]23 2356385418 MLDFAXSXLVAFNZ-NDOKAABHSA-N 429.436 0.734 0 1 ICAF COc1ccc(CNCCc2cccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1OC 2356521908 QMAJSFQKXLEBMP-LILXYRQWSA-N 449.500 0.215 0 1 ICAF 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O=C(C=Cc1ccc(O)cc1)OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356617601 KFXQFMPBHLWREX-KMKNWIINSA-N 448.424 0.033 0 1 ICAF CC(CC(=O)O)(CC(=O)O)OC[C@H]1O[C@@H](OCC=Cc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 2356770098 XCAAQXCIKODIDY-KATXQCMRSA-N 440.445 0.249 0 1 ICAF CNc1nc(C)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 40526009 PFVYXNYRQBWSTG-XHNCKOQMSA-N 439.258 0.051 0 1 ICAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2 95900007 VOBZIGYVNKIIQF-MDDDDHJVSA-N 433.505 0.430 0 1 ICAF CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 95906392 HMDZWZQYIHAYFV-SZMVWBNQSA-N 429.514 0.247 0 1 ICAF O=c1ccn(COCCCS(=O)(=O)NCc2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1 116097114 YMLSRXUBLKDSRY-UHFFFAOYSA-N 441.481 0.948 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c(F)c2[nH]1)C(=O)O 587219335 KJORQQWHBRIDHW-APPZFPTMSA-N 431.218 0.769 0 1 ICAF CCCCC[C@@H]1C[C@H](NC(=O)[C@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1 2356460090 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0.976 0 1 ICAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 95887291 WAKYUTRBASZCGN-ANQUJSFKSA-N 429.491 0.556 0 3 ICAF C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 263591953 GTOMYFZNHUVMFD-ZTFGCOKTSA-N 447.513 0.986 0 3 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5885259 WHIMPHKFRJHNNB-ATIFRJIPSA-N 433.848 0.060 0 1 ICAF O=C(NC1CCCC1)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 13589089 YRPWUOMFKIPEQE-BYMDKACISA-N 448.480 0.315 0 1 ICAF CC(C)=CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 25167558 DSMWWCJJGWTIEL-CMKODMSKSA-N 443.548 0.843 0 1 ICAF biogenic COc1ccc2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2c1 33832019 YAYJWUXAGVZHGX-MIUGBVLSSA-N 430.409 0.647 0 1 ICAF biogenic,in-vitro CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95848826 SRNCQLLCPQDCIA-XGHQBKJUSA-N 448.564 0.787 0 1 ICAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 95887288 WAKYUTRBASZCGN-QSJFSLAZSA-N 429.491 0.556 0 1 ICAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCOCC1 95905141 KCHYUVYXNBPTKU-AQNXPRMDSA-N 440.562 0.947 0 1 ICAF COc1ccc2c(c1O)O[C@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 95912833 SODZZSVBHUWRIB-CURKMXJFSA-N 448.424 0.189 0 1 ICAF biogenic,in-vitro CS(=O)(=O)N1CC[C@@H](NC(=O)c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)C1 1772592417 GCBAEGPYONIHJD-QGZVFWFLSA-N 444.517 0.739 0 1 ICAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)O)CC3)c(F)c2)C(=O)O1 28571072 CESRGBCXLZNODJ-RGDDUWESSA-N 434.424 0.576 0 1 ICAF COc1ccc(-c2coc3c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(O)ccc3c2=O)cc1 59727973 UWRLUNPRLSNXRR-FJDVCEGKSA-N 430.409 0.689 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1 59729811 NCWUWWMZUSHZKJ-AOIWZFSPSA-N 446.408 0.353 0 1 ICAF CNCCNC(=N)N1C=C[C@H](CNC)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@H](O)C(C(=O)O)=C3C1 103524861 ZLKLTONYPDNGSF-YNGQPRSESA-N 431.581 0.963 0 1 ICAF biogenic,in-vitro OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 142260214 ORJWBBUVRPYWDH-ADAARDCZSA-N 438.860 0.923 0 1 ICAF COC(=O)[C@@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)[C@@H](C)O 299858438 GOUYQAPKPTXGQY-VOZBZGINSA-N 430.461 0.135 0 1 ICAF Cc1c(Br)cnc2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc12 587217544 DFKLMPXFBZXSDJ-BDAKNGLRSA-N 428.243 0.333 0 1 ICAF N[C@@H]1CCN(c2ncc(CN3C(=O)C4(CC4)c4ccc(F)cc43)c(=NCCCO)[nH]2)C1 1857581868 YORVJBFGWODASH-MRXNPFEDSA-N 426.496 0.948 0 1 ICAF CC(=O)N[C@@H]1C=CC(=C[C@H](NC(=O)[C@H](C=C2C=C[C@@H](N)CC2)NC(C)=O)C(=O)O)CC1 2356589485 ZKDJPRDXYUPPEK-ZRNYENFQSA-N 430.505 0.445 0 1 ICAF C[C@@H]1[C@H](O)[C@H](O)O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H]1O 2356607046 OBPMSXUPNDBUII-VBWZRYCKSA-N 432.381 0.988 0 1 ICAF CN1CCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2[C@H]1Cc1ccc(O)cc1 2356675843 HWKIERCNYOLMLM-QFHQZCAOSA-N 447.484 0.048 0 1 ICAF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)Cn3cc(Cl)cn3)[C@@H]2SC1 12406540 VPIBZGSOORZASO-XLIXJNEVSA-N 442.881 0.474 0 1 ICAF Nc1nc(O)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)N2 29321048 HLQVKHILGYCUSU-TZMCWYRMSA-N 444.448 0.651 0 1 ICAF CCCCc1ccc(-n2cc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)nn2)cc1 66098376 ZRUNLAWLFTUZCE-IPMKNSEASA-N 427.461 0.768 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 95678013 ZAZOOTZCNDNOOW-QXAKKESOSA-N 427.567 0.640 0 1 ICAF CC(=O)N1CCC(NC[C@@H]2O[C@@H]3C[C@H](CC(=O)NCc4ccc(F)cc4)O[C@@H]3[C@H]2O)CC1 2356305624 RLOCHPAJAVYMCH-IDNQLYMWSA-N 449.523 0.718 0 1 ICAF COCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@H]1O 2356434644 ZMVSYKKWAXUHFQ-SMYFESCOSA-N 425.457 0.063 0 1 ICAF COC[C@H](OC)[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@@H](OC)[C@@H]1OC)[C@@H](C)OC 2356656149 QFICNAXZUDDVQT-HNCKYOMZSA-N 440.530 0.499 0 1 ICAF COc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)N2CC[C@@H](O)C2)N3C)cc1 2356839067 MFSPLOHPJORHMX-RMEPHLEKSA-N 430.549 0.442 0 1 ICAF CC(=O)N1CCN(C)[C@@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 43013257 NFEPQYVYHPMREC-OAQYLSRUSA-N 431.468 0.564 0 1 ICAF C/C(=C\C(=O)OCCCC(=O)O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 238737871 FKKVVCDVYPSYPO-OMUUAOIWSA-N 430.494 0.402 0 1 ICAF Cc1cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587219873 PIGGRUYUWQPYBR-NXEZZACHSA-N 427.255 0.938 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 12153180 KMOUJOKENFFTPU-WTNASJBWSA-N 432.381 0.050 0 1 ICAF endogenous,in-man Nc1nc(N)c2nc(CNc3cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cnc2n1 27868674 MJRWNARHVHEXLL-LBPRGKRZSA-N 440.420 0.244 0 1 ICAF CCNC(=O)OC[C@H]1O[C@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 87722097 GIVMQDZFGHYTDS-ZIGSKRJUSA-N 428.449 0.804 0 1 ICAF Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 95904221 AIMGMISINAFKRU-IKGGRYGDSA-N 426.539 0.470 0 1 ICAF C[C@@H]1OC(=O)c2c(O)cc(OC[C@H](O)CO)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C 253780780 ONVZKBCMEQYVSA-IVCRSJJCSA-N 436.457 0.570 0 1 ICAF C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)CC=CC[C@H](CC(=O)NCCO)C(=O)N1 254135592 RBRIDSDENRPBEF-ARFHVFGLSA-N 426.510 0.847 0 1 ICAF COc1cc2c3c(c1)O[C@H](c1ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc1)[C@@H](C2)C3=O 587454815 YRXAOZDXARYFJP-JNTLPCNDSA-N 444.436 0.363 0 1 ICAF COc1cccc2c1C(=O)O[C@@H]2Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356435624 IEBBJOIJOCXUGS-ITFFNGMMSA-N 432.425 0.328 0 1 ICAF COc1cc(O)c2c(c1)[C@@H](Cc1ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)OC2=O 2356466008 OJAPCSHKYQCCCI-ITFFNGMMSA-N 448.424 0.034 0 1 ICAF COc1cc(O)cc2c1C(=O)C[C@@H](c1ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)O2 2356754375 ZXWFRMFIGVXAJG-KGRLKLPESA-N 448.424 0.286 0 1 ICAF OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)O[C@H]3C=C(O)C=C(O)C3=C2)[C@@H](O)[C@H](O)[C@H]1O 2356843667 NOCBGBQYCLQXDQ-WDYQWBOASA-N 434.397 0.100 0 1 ICAF CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN21 12530594 KRHIHHHODNQHEI-JZXOWHBKSA-N 440.541 0.694 0 1 ICAF biogenic COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O 238749915 BZGHUZGALXIEBL-ZZYLBRQHSA-N 448.424 0.286 0 1 ICAF COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@H](c1ccc(O)cc1)O2 257679252 YKLXLXHFKNDXOH-OUDBVMHVSA-N 448.424 0.286 0 1 ICAF endogenous,in-man CC(C)(C)[C@@H](O)C(=O)N1CC(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 653743733 CYGHVRUDOJMOAM-HOTGVXAUSA-N 434.884 0.509 0 1 ICAF O=C(O)[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@@H](O)[C@@H](O)[C@@H]1O 14807929 YFWMSXQNCPRTKO-DSHGTTJVSA-N 446.364 0.142 0 1 ICAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1 95886194 XMJLQMJHIQSDLW-SRABZTEZSA-N 430.498 0.650 0 1 ICAF Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCCCC[C@@H]2C[C@@H]2C[C@@H](O)CO)c1=O 169297016 KOBAGMZQOZGWAF-IGOIZDSHSA-N 440.537 0.289 0 1 ICAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O 2356306957 UXONSGDQELCSJU-NPJIIEKKSA-N 430.505 0.511 0 1 ICAF CCCCC[C@H](CC)O[C@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356348823 HJZCGHZALIXXSA-QAJYWSNKSA-N 436.498 0.329 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3O)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O 2356400385 XTWGHHWWOOEMMH-VHQAYEMVSA-N 448.380 0.489 0 1 ICAF OC[C@H]1O[C@H](OC2=Cc3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356857848 SNGNSJWVINEVCL-BCRJPVCJSA-N 434.397 0.095 0 1 ICAF O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)c(O)c12 14644765 MWTIXVAPAPFDDA-NDMJGPQHSA-N 434.353 0.100 0 1 ICAF biogenic O=C(NC[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O)c1ccccc1 14969627 HBNCSOGFARRWSW-ZWKOTPCHSA-N 445.497 0.839 0 1 ICAF O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 59728163 GWACEFYEIOPAJV-AOIWZFSPSA-N 444.392 0.367 0 1 ICAF CNC(=O)c1cn(-c2cc3c(=O)n(NS(C)(=O)=O)c(O)nc3cc2C(F)(F)F)cn1 73221748 HFRCANFHOYZAQE-UHFFFAOYSA-N 446.367 0.169 0 1 ICAF in-vitro CCC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1 95581676 OGVDLBKTAMQLJP-PGPONNFDSA-N 449.504 0.651 0 1 ICAF CN(C)S(=O)(=O)c1ccc2c(c1)[C@H](C1=Nc3ccccc3[C@]1(O)[C@@H](O)CO)C(=O)N2 169692438 AENRCRTWVVCMEQ-QKLQHJQFSA-N 431.470 0.300 0 1 ICAF COc1ccc(-c2coc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2=O)cc1 238787857 UMFFUUTVZCGFGQ-RECXWPGBSA-N 446.408 0.353 0 1 ICAF CC(=O)O[C@H]1CC[C@@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@]13C 2356450558 AABFKSBKMOPMPR-ZCFBYDNPSA-N 428.478 0.871 0 1 ICAF C[C@@H](Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NC[C@H](O)c1cc(O)cc(O)c1 28711820 ATTPETUTYJEEIJ-BUXKBTBVSA-N 444.444 0.651 0 1 ICAF CN(C)CC(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2S(=O)(=O)c1ccccc1 95872064 DADWSIITCQIVAI-PZJWPPBQSA-N 429.542 0.978 0 1 ICAF COc1cc([C@H]2[C@@]3(O)C[C@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@@H]3C(=O)c2ccccc2)oc(=O)c1 137952805 UTKCEZMWSNDCMR-FSHQJYAASA-N 428.393 0.157 0 1 ICAF CNS(=O)(=O)c1cc(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)n(C)c1 586947587 USCKABKAMQTWDU-UHFFFAOYSA-N 446.533 0.227 0 1 ICAF COc1cc(-c2cc(=O)c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 2356611906 NLYFZLIBHUQEEA-TWGBQZSLSA-N 446.408 0.353 0 1 ICAF O=c1cc(-c2cc(O)c(O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12 14644650 MOJNAYLABXOGSJ-AIMCPZEQSA-N 434.353 0.100 0 1 ICAF biogenic Cc1ccc(CSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCCC(=O)O)cc1 29568621 MBXWAPNNAOGFPH-HUUCEWRRSA-N 425.507 0.496 0 1 ICAF CC(C)(C)OC(=O)NCCC[C@@](N)(C(=O)OCCCNc1nc(N)nc(N)n1)C(F)F 40896847 YWCCRQWUQUXUFR-KRWDZBQOSA-N 448.475 0.649 0 1 ICAF CC1=C(c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)NNC(=O)C1 587219016 JMHOPWACIGSLHD-WCQYABFASA-N 444.448 0.143 0 1 ICAF CCOC(=O)[C@H](CCC(=O)OC)[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211559 CJSRZKUJGJBJPI-NRRZZMFMSA-N 432.477 0.515 0 1 ICAF CNc1cc(=Nc2cc(F)cc(F)c2OC)[nH]n2c(C(=O)NC[C@](C)(O)CO)cnc12 1857765405 JSQUQLVMYFGJGM-IBGZPJMESA-N 436.419 0.696 0 1 ICAF O=c1nc(O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 5822346 ROBMVFWDYLGFQA-ZBPHCFQXSA-N 448.435 0.838 0 1 ICAF NC(=O)[C@H]1CC[C@H](Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1 1772624741 ZVXKASADPSGYGF-GXIKPWHLSA-N 425.453 0.335 0 1 ICAF COP(=O)(N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC 28257925 VEWSCWAQAWNFDD-GXTWGEPZSA-N 441.381 0.414 0 1 ICAF Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccccc1)CC2=O 38908367 HUMBIHQNIKOBLZ-HMFSKKNISA-N 446.452 0.894 0 1 ICAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 59776768 KEEWIHDTSNESJZ-CHFJQEDISA-N 448.424 0.286 0 1 ICAF CC1=C2C[C@H]([C@H](C)C(=O)O)[C@@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2CCC1 238774309 KRIIHCDVUZEPQL-JTXNRVEXSA-N 426.462 0.113 0 1 ICAF COc1ccc([C@@H]2CC(=O)c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 257538545 SBKZROAYFHGDCO-CFPUCVPGSA-N 432.425 0.580 0 1 ICAF endogenous,in-man Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@@H](O)[C@@H]2O1 2356356809 NJRLPVWYNTYVGX-ZWHCBUBPSA-N 428.480 0.880 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O 2356697781 PMVSSPQQSKMWGJ-LKDYQKJYSA-N 448.380 0.016 0 1 ICAF CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)C(O)=N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O 33965105 SLYDIPAXCVVRNY-XENDYXOSSA-N 431.441 0.843 0 1 ICAF Nc1ncnc2c1nc(NCc1ccc(-c3ccccn3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 35920949 JROHPLSDNYWYPR-QTQZEZTPSA-N 449.471 0.694 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3O)oc2c1 59729839 KDNHFIDMSOTHOV-MBMVPVEPSA-N 446.408 0.353 0 1 ICAF Cc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1C)O[C@](C)(CCC(=O)O)CC2 59779717 PZTKNFACMQBZBL-UNMZIJGMSA-N 426.462 0.431 0 1 ICAF CN(C)CCCNC(=O)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2cccc(F)c2)c3=O)[C@@H]1CO 95797616 SYJDGTQLLKQJCJ-FMWKFLBASA-N 428.508 0.974 0 1 ICAF NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O 117156400 CDVPMQFLRMILLY-RRFJBIMHSA-N 433.446 0.552 0 1 ICAF Cn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCC4)[C@H]3C(=O)N2C1 2356315677 FPXPOCBXNCZIMZ-CYGHRXIMSA-N 427.505 0.014 0 1 ICAF CC1=C2C[C@H]([C@H](C)C(=O)O)[C@@H](C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C=C2CCC1 2356675203 KRIIHCDVUZEPQL-VWJGQGGWSA-N 426.462 0.113 0 1 ICAF CC[C@H](C)[C@H]1NC(=O)[C@H]2CC[C@H]3O[C@H]4CC[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N32)N4C1=O 2356719409 XITLRNMYNJUDBJ-UATDDVEISA-N 434.537 0.726 0 1 ICAF O=C(Nc1ccccc1)N[C@@H]1C[C@@H]2C(=O)NC[C@@H](CCC(=O)N3CCC(O)CC3)N2C1 2356830157 JEUMTDMAHGSIHI-ZHALLVOQSA-N 429.521 0.513 0 1 ICAF CN(C)C(=O)C(=O)N(C)[C@H]1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979585 WVQZEQOPVIDPCV-ZDUSSCGKSA-N 431.424 0.009 0 1 ICAF CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@@H](O)[C@H]23)[C@@H]14 95911239 AUFPYCWNRDFSAE-YXQJRNGSSA-N 437.577 0.502 0 1 ICAF biogenic,in-vitro O=c1c(O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12 255977304 HSBPTANNLNRKFF-KYDJMKCASA-N 434.353 0.100 0 1 ICAF CN(C)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1Cc2ccccc2C1 217098630 NUIFKYWFAHJEGZ-GOSISDBHSA-N 433.530 0.809 0 1 ICAF COC(=O)c1cc(Cl)c2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 587217385 CACVECZAGCTMRG-VHSXEESVSA-N 426.813 0.307 0 1 ICAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4C[C@@H]5CCC[C@H](C4)N5C)ncnc32)[C@H](O)[C@@H]1O 653693892 HMFFGZFQFGCVJF-UDVNABDESA-N 445.524 0.009 0 1 ICAF CN1CCN(C(=O)[C@@H]2CCC[C@H](NC(=O)c3ccc4c(c3)OCO4)CN(C)C(=O)C2)CC1 2356648672 LWTXBWOCBIIKIE-MSOLQXFVSA-N 444.532 0.936 0 1 ICAF C=CCNC(=O)N[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)C=C(C)C)C1 25168114 XLFXWUAXYYWIOG-QYZOEREBSA-N 441.532 0.620 0 1 ICAF biogenic CC(C)[C@H](C(=O)O)[C@H]1[C@H](NS(C)(=O)=O)CCN1C(=O)c1coc(CN2CCCC2)n1 31976729 PWBJTGRBTWYVSH-XOKHGSTOSA-N 442.538 0.760 0 1 ICAF in-vitro O=c1c(O)c(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 14807520 KITQZTHJDLCXMR-RONSJCHFSA-N 432.381 0.050 0 1 ICAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 95886432 VNKPIXQPVYVBER-UGQVUOCMSA-N 432.926 0.774 0 1 ICAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)OC)n1 103180121 LJUIMIBZJRVOIW-UHFFFAOYSA-N 426.411 0.033 0 1 ICAF Cn1nccc1C(=O)CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F 210830228 WOULKMORMZBJFB-HUBLWGQQSA-N 438.410 0.978 0 1 ICAF Cc1c(Br)cnc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc12 587218076 GSFCPPCXFWJONC-DTWKUNHWSA-N 428.243 0.853 0 1 ICAF Cc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1C)O[C@@](C)(CCC(=O)O)CC2 2356748013 NOZSTAZEOBPSBY-WTWLUJMRSA-N 440.445 0.523 0 1 ICAF COc1ccc(-c2coc3c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)cc1 59728434 CJPPXZWWEOEKFP-DDXGHMLGSA-N 446.408 0.353 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3O)oc2c1 59729835 KDNHFIDMSOTHOV-MIUGBVLSSA-N 446.408 0.353 0 1 ICAF biogenic,in-vitro O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncn2)CC1 84710561 SENACPRMGTWPOB-UHFFFAOYSA-N 438.513 0.994 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@H](CO)O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H]1O 85909645 TXIKDCCKEBXQGU-QKBSELOFSA-N 446.452 0.721 0 1 ICAF in-man CN(C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1)C(=O)/C=C\c1ccccc1 238783845 ACIRILHJKJCEQM-LSQFBPEPSA-N 443.496 0.716 0 1 ICAF CCN1C[C@]2(O)CC[C@H](OC)[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 255205449 DEHXIDKRAGPUIB-HVAZYCNGSA-N 437.577 0.909 0 1 ICAF NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccc(O)cc2)c1)C(=O)O 299861193 KUDYVACFLZITJM-ROUUACIJSA-N 443.504 0.795 0 1 ICAF CN(C)S(=O)(=O)c1cccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c12 586937405 ZUCOIQSZHYKWSR-UHFFFAOYSA-N 437.503 0.244 0 1 ICAF Cc1nc2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1Br 587219407 OIRSFYHBGYQYAO-IUCAKERBSA-N 428.243 0.333 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2c3c(cc(O)c12)O[C@]1(C3)[C@H](O)[C@H](O)[C@@H](CO)[C@H]1O 2356779736 XJERUEDTIPVMET-VVELZQCPSA-N 428.393 0.250 0 1 ICAF CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)C[C@@H]1C[C@H](C)[C@@H]2CCC(C)=C[C@@H]2O1 2356867092 VRMQEAKUIZSPBV-RULBJAHNSA-N 427.538 0.875 0 1 ICAF CC1=C2NC(N)=[N+](Cc3ccc4c(c3)OCO4)C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 203471249 NBLLURDYMVCPDS-QGZVFWFLSA-O 447.475 0.489 0 3 ICAF O=C(NCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1 28642055 JXEWFPXPEYRYSN-UHFFFAOYSA-N 426.448 0.939 0 1 ICAF COc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)coc2c1 59728932 OFUWGCQDMVDLIR-CNFLGBHRSA-N 446.408 0.353 0 1 ICAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc1 59764200 CFLKADWQQCOPAV-CZBBOPSRSA-N 432.381 0.698 0 1 ICAF biogenic O=C1C[C@H](c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21 84386284 DEKKHCCVJAYSFH-YPHSQDEMSA-N 432.381 0.370 0 1 ICAF COC(=O)[C@@H](NCP1(=O)OCC(OCn2cnc3c(=O)[nH]c(N)nc32)CO1)C(C)C 96935051 YKTKHHLEKHAPQT-VSBPUJBKSA-N 444.385 0.029 0 1 ICAF COC(=O)N1c2c(OC)cccc2[C@@]23[C@H]4C(=O)[C@@]5(O)[C@@H]6O[C@H]4N4CC[C@H](O)[C@]6(CC[C@@]152)[C@H]43 139712617 PHNDSUUWSBODRA-QXDQVDRTSA-N 440.452 0.156 0 1 ICAF COc1ccc2c(=O)c(O[C@@](C)(O)[C@@H](O)[C@H](O)[C@H](O)CO)c(-c3ccc(O)cc3)oc2c1 238751992 VHFVMVAPNQTNRM-IODINVCISA-N 448.424 0.337 0 1 ICAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1F)[C@@H](C3)C2 473082690 KUMZZOAQUOJXLT-HUEUEIJASA-N 439.509 0.261 0 1 ICAF NS(=O)(=O)c1cccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c12 587185071 IPGZUSJBCKFZAI-UHFFFAOYSA-N 447.214 0.758 0 1 ICAF O=C1C=C2[C@@H]3[C@H](ON4[C@@H]3CC[C@@H]4[C@]34C[C@@H](O)C=CC3=CC(=O)O4)[C@H]3C[C@@]2(O1)[C@H]1CCCN31 2356330158 GYWKMAFWURYJGH-AXMHFZOGSA-N 438.480 0.765 0 1 ICAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356415945 CACGKEKIUJWMQD-GMISPTPDSA-N 446.452 0.721 0 1 ICAF CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1c2ccc(O)cc2O[C@H]1Cc1ccc(O)cc1 2356756279 NYWDXRKGBVXINM-XITVERIXSA-N 434.441 0.613 0 1 ICAF O=C(NCc1ccc(Cl)nc1)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61906910 ZTZUYVCAGCUBMD-PLLDYVMSSA-N 448.863 0.056 0 3 ICAF COc1ccc2c(c1)O[C@H]1c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@@H]21 14488598 PVEMGMOWXQUWRD-UFIWIXDGSA-N 432.425 0.484 0 1 ICAF endogenous,in-man OC[C@@H]1O[C@H](Oc2ccc(-c3[o+]c4cc(O)cc(O)c4cc3O)cc2O)[C@@H](O)[C@H](O)[C@@H]1O 86047092 CSNMEDJMOXSNRZ-KKKDIUQISA-O 449.388 0.382 0 1 ICAF in-man COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC[C@@H](O)CO)c2n1 140698216 HGBUMXKTCONBMP-CZUORRHYSA-N 430.440 0.697 0 1 ICAF Cc1nc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2cc1Br 587217167 BDVSWRHXMLBZDD-IUCAKERBSA-N 428.243 0.853 0 1 ICAF COC(=O)CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1=O 2356645111 FYXWABNQOINAPI-GJZGRUSLSA-N 441.406 0.237 0 1 ICAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 13334226 KEEWIHDTSNESJZ-FUOUJCHUSA-N 448.424 0.286 0 1 ICAF in-man COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 59776735 KEEWIHDTSNESJZ-LSPWCHOOSA-N 448.424 0.286 0 1 ICAF C=C1NC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC1=O 85543913 KXURJQNPXSDHDB-JCGIZDLHSA-N 431.489 0.916 0 1 ICAF biogenic CCCCC[C@H](O)CCO[C@@H]1O[C@@H](CO)[C@@H](C)[C@@H](O)[C@H]1O[C@H]1OC[C@](C)(CO)[C@H]1O 86022468 WKMBZTIVAJAWBA-GWVMINLOSA-N 436.542 0.150 0 1 ICAF in-man CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5 253635309 KVOGNGMWSRNULU-BQKWBBGJSA-N 443.452 0.269 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)O 587219898 PTDQSGBPCOAKIN-CRCLSJGQSA-N 438.750 0.281 0 1 ICAF COc1cc2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2cc1O 2356460970 QQHRLIGGRKNNDR-KMKNWIINSA-N 446.408 0.353 0 1 ICAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2356691108 XSJNECBNDGFAMJ-DOQFWFFUSA-N 430.450 0.421 0 1 ICAF COCC=C1CN2[C@H]3C[C@H]1[C@](O)(CO)[C@H]2C[C@@]31C(=O)Nc2c(OC)cc(OC)c(OC)c21 2356705449 OFGVKNDKUVZZDD-KGMUSNNHSA-N 446.500 0.675 0 1 ICAF CN(C)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1 169320537 ZWVQFRZANSMQRB-RRFJBIMHSA-N 427.350 0.027 0 1 ICAF O=c1nc(O)c(Br)cn1[C@@H]1O[C@H](CO)[C@H](N(O)Cc2ccc(F)cc2)[C@@H]1O 299816462 AOEAPVUYCYGGFU-UKTARXLSSA-N 446.229 0.361 0 1 ICAF C[C@@H]1O[C@H](Oc2ccc(C=CC(=O)OC[C@@H]3CCN4CCC[C@H]34)cc2)[C@H](O)[C@H](O)[C@H]1O 2356442085 NZLSLVIWDCNZHH-KPUFMFTISA-N 433.501 0.934 0 1 ICAF COCCNC(=S)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(C2=CC=C[CH]N2)CC1 2356869482 XMTOTNUFLULZEM-AABGKKOBSA-N 433.646 0.587 0 1 ICAF CN(C)C(=O)C(=O)N(C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 3842370 ZQDWKAJNPJBABY-AWEZNQCLSA-N 445.451 0.400 0 1 ICAF C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC(N)=O)cs4)cc3c21 28902359 NYJFJHZAKVGOKW-QMMMGPOBSA-N 426.458 0.939 0 1 ICAF COCCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cnc1N 38431916 YVGRIAWEROZMPD-UHFFFAOYSA-N 448.549 0.428 0 1 ICAF in-vitro COC(=O)[C@H](CCCCNS(C)(=O)=O)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 71294473 JLOFHMPLJJNKPO-HNNXBMFYSA-N 438.506 0.233 0 1 ICAF Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCCCC[C@@H]2C[C@H]2C[C@@H](O)CO)c1=O 169297018 KOBAGMZQOZGWAF-WMDIELAYSA-N 440.537 0.289 0 1 ICAF CO/C(=C1\C(=O)Oc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 238732273 NDNUHGSNQYVEIK-CJPISYDXSA-N 446.408 0.046 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4ccccc4)cc(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O 238740009 WDKWKCILBROYNT-ZFORQUDYSA-N 430.365 0.437 0 1 ICAF CC(=O)NC1CCC(=C[C@H](NC(=O)[C@H](C=C2C=C[C@H](N)CC2)NC(C)=O)C(=O)O)CC1 2356522290 BZYYTAOQKTUZST-GFDAQUBOSA-N 432.521 0.669 0 1 ICAF COc1cc(-c2cc(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 2356611905 NLYFZLIBHUQEEA-OQEHDIDLSA-N 446.408 0.353 0 1 ICAF O=C(NCCN1CCOCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(F)cc3)S[C@H]12 2356822029 FRINEZDUZZAXNP-RSJGLCBASA-N 438.525 0.268 0 1 ICAF CCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271880 RJQWYWWAUXUROK-XJSPYZKOSA-N 427.461 0.936 0 1 ICAF CC(C)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CC(=O)O)C(=O)O 40492288 KFKJGDBVVDQSAK-KWCYVHTRSA-N 431.486 0.721 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 95905597 FAFRHEJYHXIWOM-QRQLOZEOSA-N 425.551 0.416 0 1 ICAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1 95907145 HBIUCUBWOVDNOY-HOJAQTOUSA-N 449.504 0.933 0 1 ICAF CN1C(N)=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2S1(=O)=O 205395110 FEUVBQUAABZEJQ-CRAIPNDOSA-N 437.428 0.796 0 1 ICAF N[C@H](Cc1nc2cc(F)cc(Br)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587221923 RRJOWAPLTGGVNE-RKDXNWHRSA-N 431.218 0.769 0 1 ICAF Cc1ccc(OC[C@H](O)CN2[C@@H]3C(=O)NC(=O)N(C)[C@H]3N[C@@H]2N2CCCCCC2)cc1C 618016368 QTZYPXFNKBGXBK-UGGKCQTMSA-N 445.564 0.984 0 1 ICAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)N4CCOCC4)[C@@H](O)[C@H]3O2)cc1 2356751778 NTDRQYGDOOIFQX-NRVIEEGESA-N 449.504 0.029 0 1 ICAF CCCCCCOC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O 3991137 FKGAOWXOLNDMSN-JYJNAYRXSA-N 438.525 0.130 0 1 ICAF O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cccc(O)c12 95099184 SWGDZGBUJNMPHC-QSOFNFLRSA-N 432.381 0.050 0 1 ICAF biogenic,in-vitro CN(c1ccc(S(=O)(=O)N2CCNCC2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149058989 DATCYHIQUSJZTG-OAHLLOKOSA-N 442.549 0.662 0 1 ICAF Cc1c(C)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(O)c(C(=O)CCc2ccc(O)cc2)c1O 2356372350 CGPSNXGQDOLSHT-ZDJGQJSUSA-N 448.468 0.751 0 1 ICAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(N)=O 13472296 XLVQVCOZHAPLOB-JHVJFLLYSA-N 438.528 0.822 0 1 ICAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 169357219 ZGARDTWSNATSAW-FPHDVWFLSA-N 444.396 0.195 0 1 ICAF NS(=O)(=O)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 587183152 RXPUXWFGZUCPJN-UHFFFAOYSA-N 433.187 0.683 0 1 ICAF Cc1nc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2cc1Br 587217164 BDVSWRHXMLBZDD-DTWKUNHWSA-N 428.243 0.853 0 1 ICAF N[C@H](Cc1nc2c(F)cnc(Br)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587223909 XEGXRAMHPXYBPY-RNFRBKRXSA-N 432.206 0.164 0 1 ICAF O=c1cc(-c2cccc(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 2356441014 ACBOFPQSBWBAQR-KPACCLEDSA-N 432.381 0.050 0 1 ICAF CN1[C@H](CCC(=O)NCc2ccco2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(CO)o1 2356855386 RCSLCEJBNVURTD-VMRPVKRXSA-N 430.505 0.835 0 1 ICAF Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1 2469216 MGBYVUUTHWRJEL-INIZCTEOSA-N 432.502 0.357 0 1 ICAF COc1ccc2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 4164837 YAYJWUXAGVZHGX-SSXICUSMSA-N 430.409 0.647 0 1 ICAF in-vitro COC(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 13560341 HTRZLSASZPOFDU-SCFUHWHPSA-N 432.458 0.517 0 1 ICAF O=C(COc1ccccc1)N[C@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12 27761225 HHXMXLPDFFIVEF-PXNSSMCTSA-O 426.474 0.792 0 1 ICAF COc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271834 XCOUSHQJELVFKS-QVHTVSSGSA-N 427.461 0.936 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 59732236 NLZCOTZRUWYPTP-WFMNFSIZSA-N 446.408 0.353 0 1 ICAF Cc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc([C@H]2CCOC2)n(C)c(=O)c1O 198851503 SLWYUJVCKLWTGV-ZDUSSCGKSA-N 428.424 0.948 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3Cc4ccccc4C3)[C@@H](O)[C@@H]2O1 2356292838 AMLBVISKHOCEPO-PUWOXRBYSA-N 426.517 0.469 0 1 ICAF NC(=O)NC(=O)c1cccc(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)n1 5582842 POYZJQVSNARVFS-HNNXBMFYSA-N 443.416 0.550 0 1 ICAF CNC(=O)[C@@H]1O[C@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O 40408594 BXGDBGZIXPLOEM-LWGWVAHUSA-N 432.868 0.765 0 1 ICAF COc1ccc2c(=O)c(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccccc3)oc2c1 2356463506 BRQDNQXQNQAPGY-QCKABWCNSA-N 444.392 0.740 0 1 ICAF C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccncc1 61945878 IGJDKOMBBXSAPT-SQGPQFPESA-N 444.536 0.970 0 3 ICAF Cn1c(=O)c2ncn(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)c2n(C)c1=O 679445 QWRQWUHOGQDXCI-UHFFFAOYSA-N 432.868 0.562 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@@H]1O 14689652 ODOVSOIHEQVVMZ-HCTAQFMBSA-N 432.425 0.328 0 1 ICAF endogenous,in-man CCCCC[C@@H](C)SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCc1nnn[nH]1 29341059 QTJGTFTYRMDYHG-UPJWGTAASA-N 429.547 0.195 0 1 ICAF CS(=O)(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO 95755230 KVMZXHOMRFZREJ-JZGRTCEGSA-N 435.477 0.227 0 1 ICAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCCc1ccncc1 95907141 HBIUCUBWOVDNOY-RLLQIKCJSA-N 449.504 0.933 0 1 ICAF CC1=C2NC(N)=[N+](Cc3ccc4c(c3)OCO4)C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1 203471253 NBLLURDYMVCPDS-KRWDZBQOSA-O 447.475 0.489 0 3 ICAF Nc1nc(N)c(SCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1 1539236 YWGRCFRASVBSOU-NSHDSACASA-N 435.462 0.317 0 1 ICAF CC(=O)N[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 14417890 UZCRVMORNZRNBV-AYDVLDGXSA-N 448.472 0.186 0 1 ICAF O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21 95617860 BDCRTIDKZGEVEN-GFEGXCBKSA-N 448.380 0.075 0 1 ICAF in-man C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(C)=O)[C@@H](C(=O)NCCN2CCCCC2)[C@@H]1CO 95867004 IKZWKHIHQIZYEX-QWORCUKCSA-N 442.560 0.994 0 1 ICAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 95888410 NBNHDXFFIQEMGP-WDYCEAGBSA-N 449.504 0.805 0 1 ICAF COC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1 96927624 ZGJQAERTHNIMRJ-CZUORRHYSA-N 449.410 0.979 0 1 ICAF Cc1cc(C)c2c(Cn3cc(Cn4cnc5c4c(=O)n(C)c(=O)n5C)nn3)cc(=O)oc2c1 1857547478 KFQFTUOOGYGIIE-UHFFFAOYSA-N 447.455 0.845 0 1 ICAF CCCCC[C@@H](O)CCO[C@@H]1O[C@@H](CO)[C@@H](C)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@](C)(CO)[C@@H]1O 14616792 WKMBZTIVAJAWBA-WDDOJFKXSA-N 436.542 0.150 0 1 ICAF endogenous,in-man C[C@H](O)[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H]1O 257414197 FFFIPDPCGREKEW-GZZBYRFISA-N 432.381 0.783 0 1 ICAF endogenous,in-man COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@H](O)[C@@H]2O1 2356294260 NZAOTGKGGKWANK-ONMISFSYSA-N 427.885 0.900 0 1 ICAF C[C@@H](Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1 28711818 ATTPETUTYJEEIJ-HXPMCKFVSA-N 444.444 0.651 0 1 ICAF Nc1ncnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1NC(=O)c1ccccc1 40488531 KKQRUORTZPUJJP-ZZTKVPBPSA-N 449.265 0.220 0 1 ICAF COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@@H]1O2 95900008 VOBZIGYVNKIIQF-TXDFXGTJSA-N 433.505 0.430 0 1 ICAF COC(=O)c1cc(Cl)c2[nH]c(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2c1 587220174 QFXUHKVNZVLPRJ-ZJUUUORDSA-N 426.813 0.307 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356453483 ZUWLOUKBEQEHEC-XLIFZOOWSA-N 446.364 0.142 0 1 ICAF Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 1579968 NFARHPAOOHOWAL-AWEZNQCLSA-N 440.416 0.560 0 1 ICAF in-vitro CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O 28228047 PLFHULVBMVWWBP-NIFZNCRKSA-N 430.571 0.178 0 1 ICAF CO[C@@H](C(=O)NC[C@@H]1CCCN(C(=O)C2CC2)C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C 66166119 JFNUXOSYQRHRBI-NNURDPEKSA-N 426.554 0.451 0 1 ICAF in-vitro O=c1cc(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2)oc2cc(O)cc(O)c12 238743079 ICLVCWSZHUZEFT-MQBSTWLZSA-N 432.381 0.050 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(F)cnc(Br)c2[nH]1)C(=O)O 587223567 WTNCLXJHRWSBFC-RNFRBKRXSA-N 432.206 0.164 0 1 ICAF COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)[C@@H](O)c4ccccc4)CCN3C2=O)cc1 3841148 HGICCDBFGOJJTB-VMXMFDLUSA-N 437.496 0.946 0 1 ICAF biogenic CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1 20582300 MOEXSKFDRVGUSN-UHFFFAOYSA-N 440.566 0.983 0 1 ICAF O[C@@H]1CO[C@@H]2[C@H]1OC[C@@]21Nc2ccccc2[C@]2(Nc3ccccc3)[C@@H]3OC[C@@H](O)[C@@H]3O[C@@H]12 28133947 LUHQLGJGQTUIAX-DTEPFQQPSA-N 438.480 0.844 0 1 ICAF C[C@](O)(/C=C/[C@H]1OC(=O)C=C[C@H]1O)[C@@H](C[C@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 33954678 JIAYUFWCNLGCTK-ZMMOJNNHSA-N 446.389 0.026 0 1 ICAF in-vitro CCCOC(=O)[C@@H](N)CCSC[C@H]1O[C@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O 84466071 AAHPSBJBNZAQCO-JQIDMEAISA-N 425.511 0.037 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](CO)O[C@@H](OCCc2ccc(O)cc2)[C@@H](O)[C@@H]1O 257549691 TXIKDCCKEBXQGU-KREICWORSA-N 446.452 0.721 0 1 ICAF endogenous,in-man COc1nc(N2C[C@@H]3[C@@](c4ccccc4)(C2)NC(=N)N(C)S3(=O)=O)nc(OC)c1F 1772592870 XAGYKMOLACATKV-XIKOKIGWSA-N 436.469 0.517 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)Nc4ccc(F)cc4)[C@@H](O)[C@@H]3O2)cn1 2356402040 XDVLNCRWKZPSIK-OCBLOMHFSA-N 447.467 0.673 0 1 ICAF CC(=O)N[C@@H]1C=CC(=C[C@H](NC(=O)[C@@H](C=C2C=C[C@@H](N)CC2)NC(C)=O)C(=O)O)CC1 2356589483 ZKDJPRDXYUPPEK-WTGUMLROSA-N 430.505 0.445 0 1 ICAF COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2356654960 RAVXJUVWDPLEKN-BFUACXKISA-N 448.424 0.647 0 1 ICAF 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432.525 0.184 0 1 ICAF biogenic CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O 28229071 KENAZIFKSOUNDS-BZSNNMDCSA-N 449.504 0.699 0 1 ICAF CC(=O)O[C@H]1[C@@H](C)CC[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@]12[C@]1(O)[C@]3(O)C[C@@](O)(C(C)C)[C@@]41C 100779544 DFYFOAFKHRTQLA-GXQZTVNZSA-N 426.506 0.220 0 1 ICAF endogenous,in-man COC(C)(C)[C@@H](O)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 145827355 OUYNINJDNFAFCL-IRWJRLHMSA-N 448.911 0.565 0 1 ICAF C/C(=C\c1ccc(Cc2ccccc2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O 29335787 NLNFXPWINCLZGS-HZRGKTLSSA-N 441.480 0.709 0 1 ICAF COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c(OC)c1 34987742 GFQJJRBQLGYSGI-VULZFCBJSA-N 426.473 0.767 0 1 ICAF COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)c1 40918996 NTMBWMBWUUMBLE-JHMKDJTOSA-N 448.424 0.309 0 1 ICAF biogenic CC(=O)NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1 40951202 VZFNPWIPCGJQBY-UHFFFAOYSA-N 428.517 0.968 0 1 ICAF CC(C)N1N=C(C(=O)NS(=O)(=O)CCS(=O)(=O)c2ccc(F)cc2)CCC1=O 72310712 WPNKGIZAEJZTCR-UHFFFAOYSA-N 433.483 0.432 0 1 ICAF COC(=O)[C@]1(O)[C@@H](O)[C@]23CC[C@@]14N(C(=O)O)c1ccccc1[C@@]41CCN(CC[C@@H]2O)[C@@H]31 238731699 SULOEESYHUIYOE-VQKHCLOBSA-N 430.457 0.059 0 1 ICAF COc1cccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)c1 238777693 YEXYWLVVYFJMOU-OSKXVONFSA-N 446.408 0.353 0 1 ICAF NC(=O)C12CC3C[C@@H](C1)C(NC(=O)[C@H](CO)NS(=O)(=O)c1ccccc1F)[C@@H](C3)C2 473082694 KUMZZOAQUOJXLT-QGROIHBUSA-N 439.509 0.261 0 1 ICAF Nc1nc(N)nc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962700597 JZUPMLZZQQSXET-MGPLVRAMSA-N 444.345 0.901 0 1 ICAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3nccn3C)O[C@H]2[C@H]1O 2356306960 UXONSGDQELCSJU-WVIAUDPISA-N 430.505 0.511 0 1 ICAF COc1ccc([C@@H]2CC(=O)c3c(cc(O)cc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)cc1 2356440557 HHQBGPCJPMMFOL-KGRLKLPESA-N 448.424 0.286 0 1 ICAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)c3cccs3)CN21 2356843905 NQRNNSBNWZYVEA-NCOADZHNSA-N 434.562 0.837 0 1 ICAF O=C(O)CCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O)C(=O)[C@H]([C@H](O)[C@@H]3O[C@@H]32)[C@H]1O 28974166 GCOQLRRFBKJAPF-DBGSMAKUSA-N 425.478 0.056 0 1 ICAF C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@@H](O)[C@@H](O)[C@H]1O 59771210 CIAXXTSXVCLEJK-ATKZLRLWSA-N 448.380 0.489 0 1 ICAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(F)c5)ncnc43)[C@H](O)[C@@H]2O)n1 1772599845 PWGOJUSCXLZCQN-QCUYGVNKSA-N 441.427 0.576 0 1 ICAF OC[C@@H]1O[C@@H](n2cnc3c(NN4CCCC4)nc(Nc4ccccc4)nc32)[C@@H](O)[C@@H]1O 29407560 JVWMKDJZHYUIDI-NQUFMGSDSA-N 427.465 0.604 0 1 ICAF COC(=O)c1ccc(CNc2c3n(c(=O)n(CCN4CCOCC4)c2=O)[C@H](C)CN3)cc1 82211719 HXRWCRIPLJAXOM-OAHLLOKOSA-N 443.504 0.727 0 1 ICAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO 95906163 XCLRSAYIFZTZGS-ZOBUZTSGSA-N 428.507 0.131 0 1 ICAF COC(C)(C)[C@@H](O)C(=O)N1[C@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)C[C@@H]2C[C@@H]21 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Cc1ccc(CSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCCC(=O)O)cc1 29568625 MBXWAPNNAOGFPH-CABCVRRESA-N 425.507 0.496 0 1 ICAF CCCCOC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I 48998430 LPENFDLCCPMLOD-HJQYOEGKSA-N 426.207 0.056 0 1 ICAF OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5cc6c(cc54)OCO6)ncnc32)[C@H](O)[C@@H]1O 48998720 OEIZOYDXWDYTCO-ZHIZHWLNSA-N 427.417 0.266 0 1 ICAF N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3c2CS(=O)(=O)C3)CC1 66262057 SGWVDWXKEWMGSE-MRXNPFEDSA-N 435.937 0.777 0 1 ICAF O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)c1cnccn1 95906586 MJIDJQVETQRLOT-UWWQBHOKSA-N 438.481 0.623 0 1 ICAF COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1 95907885 IZDDEQQHNYWURQ-IPMKNSEASA-N 427.461 0.998 0 1 ICAF O=C(O)C[C@@H](Oc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 238781839 KKRGWJJRJLIKSH-RSXXEETQSA-N 436.413 0.166 0 1 ICAF C=C1C(=O)N2c3ccccc3[C@]3(O)C[C@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@H]23 2356807822 YEQPBHIVHBCYCF-GYVGSTJSSA-N 427.420 0.860 0 1 ICAF CC[C@@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O 2494393 LDAGRHWLQPIVBO-LLVKDONJSA-N 428.536 0.702 0 1 ICAF CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(NC(=N)N)cc2)=NO1)C(=O)O 3936862 OWQRVBUFYPCMOB-ZBFHGGJFSA-N 448.480 0.971 0 1 ICAF CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 29481921 VIPWFFIPTJVGGZ-UQPQVDFHSA-N 444.506 0.579 0 1 ICAF Cn1ccnc1SC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 38450417 MUQDCKYJVFVKKT-RSUGUSAISA-N 433.494 0.172 0 1 ICAF CCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCN1CCNC1=O 66098059 HHRWSMRQSIBQLU-HNNXBMFYSA-N 442.409 0.127 0 1 ICAF NC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O 169333715 AOHMAAHPRUGKQI-INIZCTEOSA-N 437.460 0.855 0 1 ICAF CC[C@]12[C@@H]3O[C@](C(=O)OC)([C@H]1C(=O)OC)[C@@H]1N(C)c4ccccc4[C@]14CCN(C[C@@H]3O)[C@@H]24 2356461919 ZFMNQBSVHNKDTE-KIQTUZGFSA-N 442.512 0.701 0 1 ICAF COC(=O)[C@@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 96019769 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COCCN(CCOC)[C@H](CN1CCOCC1)C(=O)Oc1c(OC)cccc1OC 29565695 LQDKTSMSKPGFJK-QGZVFWFLSA-N 426.510 0.905 0 1 ICAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCCN3CCOCC3)N(C)[C@@H]21 95880800 HGTUMRSRFMFTBT-ROMBKUCVSA-N 430.549 0.313 0 1 ICAF CC1=NC(=S)N[C@@H](c2cccc(O)c2)[C@H]1C(=O)OCCOCCOCCOCCO 169720089 WYXPBXIOQPDPEP-ROUUACIJSA-N 440.518 0.984 0 1 ICAF COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3C(=O)[C@@H]2O)cc1 257461969 KDOAIGQCYMINEB-WHNCPRAZSA-N 448.424 0.284 0 1 ICAF endogenous,in-man CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)ccc1N 299862948 OCOUSVQGBSKEJG-GJZGRUSLSA-N 435.529 0.259 0 1 ICAF CN1[C@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(F)cc1 2356311972 OCJKCSBVNZBMHE-UZKOGDIHSA-N 432.540 0.962 0 1 ICAF O=c1c(O[C@@H]2C[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 2356583762 GFDAZMDWJRXJFT-NSKSIXRZSA-N 446.408 0.419 0 1 ICAF CC=C(C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CC(C)C 2356691110 XSJNECBNDGFAMJ-QZIZDEJHSA-N 430.450 0.421 0 1 ICAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CO)C[C@@H]2C(=O)N3)c(OC)c1 4235978 IUOAHNCGEYVMOF-GOSISDBHSA-N 425.441 0.968 0 1 ICAF biogenic COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(C(=O)C4CCN(C(C)=O)CC4)CCN3C2=O)cc1 4260204 APFLDMANDRQUNM-VQTJNVASSA-N 442.516 0.034 0 1 ICAF biogenic OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@H](c2ccc4c(c2)OCO4)CC3)[C@@H](O)[C@@H](O)[C@@H]1O 14806005 DAAHQQTYFSSUOU-GLUYVPOKSA-N 432.425 0.660 0 1 ICAF COc1cc([C@@H]2Cc3cccc(O)c3C(=O)O2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 36445371 XAKXCHKSCSUXEW-WGZQPKKOSA-N 448.424 0.034 0 1 ICAF COc1ccc2oc(=O)cc(Cn3cc(Cn4cnc5c4c(=O)n(C)c(=O)n5C)nn3)c2c1 1857590482 UJSMEQQGGHARDY-UHFFFAOYSA-N 449.427 0.237 0 1 ICAF COc1cccc2c1C(=O)O[C@@H]2Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356435625 IEBBJOIJOCXUGS-JCDBWPDUSA-N 432.425 0.328 0 1 ICAF 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434.441 0.782 0 1 ICAF CC(C)(C)OC(=O)NCC(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O 13911380 HDSZLXLOSUKBBZ-AWEZNQCLSA-N 445.428 0.826 0 1 ICAF C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@H]1O 38185597 SOSLMHZOJATCCP-MKZKRIRRSA-N 432.381 0.783 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 59736425 QLZMOQILAYMPIF-MBMVPVEPSA-N 446.408 0.353 0 1 ICAF CC[C@@H](COC)Nc1nc(N2CC[C@H](NC(=O)C(N)=O)C2)nc2cc(OC)c(OC)cc12 82119308 NOLIZNYOCPNHCR-STQMWFEESA-N 446.508 0.664 0 1 ICAF CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3[C@@]1(O)[C@H](O)CO)C(=O)N2 87722292 DLNKXEVJGWFQNI-YTPPHXRRSA-N 431.470 0.267 0 1 ICAF CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O 255216633 HJKCJRMDRQXXHH-FCXNFKKQSA-N 437.577 0.645 0 1 ICAF C[C@@H]1O[C@H](Oc2c(O)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2O)[C@H](O)[C@H](O)[C@H]1O 2356609325 WCCFYKHUFSLEFP-IUPFWSLNSA-N 448.380 0.489 0 1 ICAF CC(C=C[C@]1(O)[C@](C)(CO)CCC[C@]1(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)=CC(=O)O 2356617617 KKXDSFAMRUKADY-WZJZGPRASA-N 430.494 0.090 0 1 ICAF CC(C)=CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 25167545 DSMWWCJJGWTIEL-BJLQDIEVSA-N 443.548 0.843 0 1 ICAF biogenic COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3ccc(OC)c(OC)c3)[nH]c2=O)c(OC)c1 28010420 KEXKQMCLCZUDLV-BZFPRQMESA-N 440.452 0.764 0 1 ICAF CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95854842 SRNCQLLCPQDCIA-CBGDNZLLSA-N 448.564 0.787 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c12 95889758 ZCOLJUOHXJRHDI-DDVIMMDMSA-N 432.381 0.050 0 1 ICAF O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95905923 XZLDFLWEGJHQAZ-IPMKNSEASA-N 438.500 0.694 0 1 ICAF COc1cc([C@@H]2[C@@]3(O)C[C@@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 100307212 UTKCEZMWSNDCMR-AQQJPEAFSA-N 428.393 0.157 0 1 ICAF in-vitro CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC(c3nnn[nH]3)C2)CC1 117608391 WDOBOHJKVAMDLP-XBXGTLAGSA-N 431.526 0.895 0 1 ICAF N[C@H]1[C@@H](C(=O)CSc2nnc(N3CCCCC3)n2C2CC2)C(=O)NC(=O)N1C1CC1 210945913 BNWSRDBHFPHLBQ-HUUCEWRRSA-N 433.538 0.880 0 1 ICAF Cc1c(CC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)[n+](=O)c2ccccc2n1O 221705204 GZHIPZLVGXEAMY-HLLBOEOZSA-O 433.466 0.276 0 1 ICAF CCC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2C[C@H](O)C(C)(C)[C@]21O)[C@@H]3O 255271161 UDJBPAUQWLWDFT-QEBZGEGPSA-N 442.549 0.100 0 1 ICAF CCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C(=O)O)cc2)CC1 299841145 YEFQPMDURCLJQZ-MLHJIOFPSA-N 437.518 0.830 0 1 ICAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(O)nc(S)nc4[nH]3)cc2)CC1 586956972 MYIQZVFOJWZBFZ-UHFFFAOYSA-N 434.503 0.867 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](Oc2cc(O)cc(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O 1772571467 IKFRTNQSGKBZOF-JSYAWONVSA-N 434.397 0.246 0 1 ICAF C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@H]1C(=O)NCc2nc3ccccc3c(=O)n21 2356719016 MTEROBSPCYFSHO-ODLVLKKTSA-N 431.452 0.510 0 1 ICAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC(C)=O)C(C)(C)O)[C@@H]12 2356722610 LHYJPODIMQKZHJ-BDLVCKJPSA-N 439.505 0.876 0 1 ICAF CC(C)[C@H]1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2coc3c2[C@@]1(O)C[C@H](C)C3=O 2356779000 JBUVKQXZDBQUJY-IRWRWLSXSA-N 426.462 0.223 0 1 ICAF COc1ccc(C(=O)NC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc43)[C@H](O)[C@H]2O)cc1 2356857090 SGLRWQHKPKVGOZ-WAGURGNTSA-N 426.469 0.894 0 1 ICAF COC(=O)[C@H]1CN(C2CC2)CCS(=O)(=O)N1Cc1cn(Cc2ccc(F)cc2)nn1 96019770 QRPXKKGMLVZQED-GOSISDBHSA-N 437.497 0.617 0 3 ICAF C[C@H]1O[C@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 12153167 VQUPQWGKORWZII-PEIXFXFASA-N 434.397 0.333 0 1 ICAF CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O 35806864 JIWAIVYWFOHNMU-VEVIJQCQSA-N 433.461 0.541 0 1 ICAF biogenic CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O 40762871 LUJIHXOLFYBKLH-XUXIUFHCSA-N 441.481 0.665 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 95905595 FAFRHEJYHXIWOM-UHOSZYNNSA-N 425.551 0.416 0 1 ICAF NC(=O)[C@@H]1CS(=O)(=O)CN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146226455 GATCSQQKAHGUOZ-ZDUSSCGKSA-N 430.433 0.008 0 1 ICAF N=C(N)c1ccc(C=CC(=O)NCC(O)CNC(=O)C=Cc2ccc(C(=N)N)cc2)cc1 1857591936 JICJYMDYDRTCLP-UHFFFAOYSA-N 434.500 0.575 0 1 ICAF O=C(NCc1cc(Cl)cc(Cl)c1)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1 61898718 VCQFFRIOOHZRAH-GZBLMMOJSA-N 449.312 0.895 0 3 ICAF CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](C(=O)NCc2cccc(F)c2)[C@@H](O)[C@@H]1O 40937825 RHSIETIEHQQGAC-APNQJHFZSA-N 436.831 0.596 0 1 ICAF C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc23)[C@H](O)[C@@H](O)[C@H]1O 59771306 PJZKCQPCHMMPJZ-BGEXRRLASA-N 448.380 0.489 0 1 ICAF O=C(Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@H](c1ccccc1)CN2)C1CC1 82210142 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CN(C)CCCNC(=O)C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 95905518 ULDPNUVREOZCAV-CGTJXYLNSA-N 431.530 0.471 0 1 ICAF Nc1nc(=O)c2cc(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[nH]c2[nH]1 205771765 UFNWIIALSMNORN-AWEZNQCLSA-N 442.432 0.536 0 1 ICAF in-vitro Cc1c(O)c(CO)c2c3c1O[C@H](c1ccccc1)C[C@H]3O[C@H]1[C@H](O2)O[C@H](CO)[C@@H](O)[C@@H]1O 238773908 RKHLARJOUBMHOH-UWKTVYOHSA-N 446.452 0.974 0 1 ICAF CCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@H]3C(=O)O)cc2)CC1 299841143 YEFQPMDURCLJQZ-BSDSXHPESA-N 437.518 0.830 0 1 ICAF COC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962900519 ISKHOVWEZIPNGE-VPWXQRGCSA-N 434.445 0.844 0 1 ICAF O=c1cc(-c2ccc(O)cc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)oc2cc(O)cc(O)c12 2356481174 GRGJEKKLBUJKER-RQSWOZRGSA-N 432.381 0.092 0 1 ICAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)ccc1O 2356846122 OKJWBTWIONKONQ-CARQKBIPSA-N 434.397 0.742 0 1 ICAF 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238749865 IJNNRBJJPRWDMO-ZUSHIUFSSA-N 432.381 0.092 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccccc3O)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O 238788498 DHRYGQDGKPIHQJ-QMQYAAAUSA-N 432.381 0.783 0 1 ICAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587203918 NKVGLDIXYNMQHF-SFHVURJKSA-N 444.536 0.392 0 1 ICAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1 587217010 ALQZGSDULZCCAR-NXEZZACHSA-N 426.813 0.827 0 1 ICAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@@H](C)CC)[C@@H]1O 2356431697 AYEJNUCPRPFJIX-ZDFSWPMWSA-N 430.494 0.877 0 1 ICAF CCN(C)[C@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@@H](NC(=O)COCC(=O)O)CC[C@@]12O 26178046 QEEFXHOIAZPBFR-KLPQJHOPSA-N 434.489 0.398 0 1 ICAF CCOc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271885 RJQWYWWAUXUROK-WNKGXHABSA-N 427.461 0.936 0 1 ICAF Cn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)CC(C)(C)C)[C@@H]3C(=O)N2C1 36353272 KTUKXRKCCZNLEK-KKBFJZEXSA-N 429.521 0.260 0 1 ICAF biogenic Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3cnccn3)O[C@@H]2CO)c1 95677917 LUVVHBIYDBULDN-KVSKMBFKSA-N 434.518 0.792 0 1 ICAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O 95845946 FEGVFSOLSHLDDV-VCBZYWHSSA-N 445.524 0.022 0 1 ICAF CC(C)=C(F)CNC(=O)[C@@H]1C[C@@]2(CO)C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21 206547521 NCNTUCWKLIWRAL-JKSBSHDWSA-N 443.479 0.867 0 1 ICAF CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](O)c3ccccc3)CC2)cc1 199244060 LEYWWVULNSQJBU-SFHVURJKSA-N 438.527 0.657 0 3 ICAF COC(=O)[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)NC(C)C 25429028 HTEBQGDGJDTJMD-HOCLYGCPSA-N 440.522 0.157 0 1 ICAF biogenic Cn1nnnc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C 35017643 VPHIJJZTGQMRMT-UHFFFAOYSA-N 442.455 0.292 0 1 ICAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)cc1 59728002 MGJLSBDCWOSMHL-JFZIVLOISA-N 430.409 0.647 0 1 ICAF CCCOC(=O)[C@@H](N)CCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O 84466069 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434.478 0.063 0 1 ICAF O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2 103261946 BLUZIJKEAJQZAA-UHFFFAOYSA-N 433.442 0.877 0 1 ICAF COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CNC4)C(N)=N3)c2)nc1 214162050 QLTDBXXFYMAJCL-IBGZPJMESA-N 447.492 0.824 0 1 ICAF NS(=O)(=O)c1cccc2nc(-c3nc(O)nc(O)c3I)[nH]c12 587182340 FHWCEWVKTWULPS-UHFFFAOYSA-N 433.187 0.683 0 1 ICAF CC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H]1O 2356590234 HNNKYBNBYRASRR-XUDSTZEESA-N 430.494 0.877 0 1 ICAF COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)CC(C)(C)C)[C@@H](O)[C@@H](O)C2)C(N)=O)cc1 33573911 RCUILLVZQUCZQT-CGBFIWBNSA-N 447.532 0.181 0 1 ICAF biogenic C[C@@H](CS(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)/C=C/c1ccc2c(c1)OCO2 43059788 SYDVLYBYQUXQTG-PPQATAHVSA-N 442.446 0.171 0 1 ICAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1 95886536 JMZGWTZAGZSYAY-WTTBNOFXSA-N 432.926 0.774 0 1 ICAF COCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 95888406 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OC[C@H]1O[C@H](n2cnc3c(NN4CCCC4)nc(Nc4ccccc4)nc32)[C@H](O)[C@@H]1O 48999284 JVWMKDJZHYUIDI-ZIGSKRJUSA-N 427.465 0.604 0 1 ICAF CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](O)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 255222644 KHVRTIHQEORTPL-FCXNFKKQSA-N 437.577 0.645 0 1 ICAF COc1cc2c(c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1)C(=O)C[C@H](c1ccc(O)cc1)O2 1857624463 NEPMMBQHELYZIW-OSCLXRHKSA-N 448.424 0.286 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)NCc4ccccc4)[C@H](O)[C@H]3O2)cn1 2356482083 HPTCADMWWLAYDW-XJEPWFOTSA-N 443.504 0.212 0 1 ICAF CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1 61947267 FRFHSENHZXUEOG-UIVXKWKOSA-N 437.518 0.140 0 3 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 22059941 ZCOLJUOHXJRHDI-WIGAVFHRSA-N 432.381 0.050 0 1 ICAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@@H](c1ccc(O)cc1)O2 100822578 YKLXLXHFKNDXOH-SKSBSBCQSA-N 448.424 0.286 0 1 ICAF endogenous,in-man COC[C@@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1OC)[C@H](C)OC 238773432 QFICNAXZUDDVQT-RFCQBPMGSA-N 440.530 0.499 0 1 ICAF COC(=O)[C@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@@]12N[C@H]1Cc3c2ccnc3C1=O 963288473 BRGKHWISDOOYLN-YCELRVBUSA-N 439.902 0.926 0 1 ICAF COc1ccc2cc1C=CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1[C@H](CCN1C(=O)[C@@H](C)N)O2 2356474506 UUYIEJRNXIOEOB-JXIYXGQPSA-N 428.489 0.482 0 1 ICAF Nc1ncnc2c1nc(Br)n2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1NC(=O)c1ccccc1 27303163 KKQRUORTZPUJJP-HDINQQKLSA-N 449.265 0.220 0 1 ICAF COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O 95909333 ROMQEKCQDQVNAP-SZUWUOETSA-N 438.517 0.653 0 1 ICAF biogenic,in-vitro COc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(C4CCN(C)CC4)C3)C2=O)cc1 2356291170 MWNNXNZNLWPOAA-UYAOXDASSA-N 428.533 0.148 0 1 ICAF COc1ccc(-c2coc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c2=O)cc1 2356420979 UMFFUUTVZCGFGQ-DSTKQXLTSA-N 446.408 0.353 0 1 ICAF COC(=O)[C@@]1(C)[C@H]2[C@@H](O)C(=O)[C@H]3[C@@H](C)C(=CC(=O)NCCO)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356752065 AGJACTCJJUIBDI-CFPSETCNSA-N 437.533 0.584 0 1 ICAF O=C(O)CCC(=O)N[C@@H]1CCN2C(=O)[C@@H]3C[C@H](OCc4ccc(F)cc4)CN3C(=O)[C@H]2C1 2356867082 VRILHSIKELPVNM-XDNAFOTISA-N 447.463 0.666 0 1 ICAF CC(C)[C@@H]1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](Cc4ccccc4)N[C@H]32)NC1=O 31160483 DBNSETUPZTZJFY-JDXHSLAUSA-N 448.523 0.791 0 1 ICAF biogenic COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 59761739 YLOZPZMPWNUOJV-FMWLHBMDSA-N 446.408 0.353 0 1 ICAF C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cc[nH]n1)c1ccc(-n2cccn2)cc1 71418538 MFBZIXAIGOTFGJ-LMFCIFFHSA-N 438.488 0.858 0 1 ICAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 587790587 IOZMWUJFXXWPLT-HGKHOHKKSA-N 444.301 0.857 0 1 ICAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2cc(Cl)sc2[C@]12N[C@H]1Cc3c2ccnc3C1=O 963288471 BRGKHWISDOOYLN-QPWKKTDDSA-N 439.902 0.926 0 1 ICAF COc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)N[C@H]4CCN(C(=O)C5CCC5)[C@H]4C(=O)N3C2)cc1 2356563164 RVZGVEMNMQGTKQ-QXCFHYIPSA-N 440.500 0.294 0 1 ICAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)c3cccc(F)c3)CN12)NCc1cccnc1 2356825737 HFLZMGMQZVVJRN-XUVXKRRUSA-N 439.491 0.988 0 1 ICAF COCCCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O 40741235 VHKDBWJRZPKBFG-UHFFFAOYSA-N 437.565 0.109 0 1 ICAF CN(C)CC(=O)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2S(=O)(=O)c1ccccc1 95793968 DADWSIITCQIVAI-CTNGQTDRSA-N 429.542 0.978 0 1 ICAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N[C@@H]4c5ccccc5C[C@@H]4O)nc23)N1 205045650 IFVKGXXFFHIRNY-USCQQBMNSA-N 432.444 0.949 0 1 ICAF CO[C@H]1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 238735719 VYLZTWPCEOVILW-DQEWAUSSSA-N 434.441 0.782 0 1 ICAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCN(C)CC4)[C@@H](O)[C@@H]3O2)cc1 2356403370 HFQVITORXYDXOS-ZYSLNFODSA-N 433.549 0.671 0 1 ICAF COc1cc2c(cc1OC)CC(Nc1ncnc3c1ncn3[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C2 36271879 PILRJYSWCIRUKA-NWUWZPLHSA-N 443.460 0.034 0 1 ICAF N=C(N)NCCC[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O 40576232 HQMZMZNXXOLOCH-IIFATDLDSA-N 436.557 0.867 0 1 ICAF O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@H](O)CC1CC1 145805949 APAPKJKBBBTDAE-PLYYQAHHSA-N 430.896 0.940 0 1 ICAF COB(O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C 195848722 OTTITSSTTJGNLR-KKUMJFAQSA-N 430.355 0.320 0 1 ICAF in-vitro C[C@@H]1OC(=O)c2c(O)cc(OC[C@@H](O)CO)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C 253780790 ONVZKBCMEQYVSA-VCWGYDAGSA-N 436.457 0.570 0 1 ICAF CNC(=O)[C@@H](C)NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 28012032 DREGVYYDOGDEAY-VIPLHTEESA-N 442.601 0.706 0 1 ICAF O=C(NCC[C@H]1CC[C@H](NC(=O)c2cnccn2)[C@@H](CO)O1)c1ccc2c(c1)OCO2 95903788 CMHBXEVRBHSSGM-ZRGWGRIASA-N 428.445 0.664 0 1 ICAF NC1=NC(=O)[C@H]2C=C(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C=CC2=N1 100831354 VABMJNNUWCNBML-HOCLYGCPSA-N 439.428 0.190 0 1 ICAF CNC(=O)c1cnc2cc([C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)oc2c1 150300334 MGGLMVASZJRRFV-QFIPXVFZSA-N 449.423 0.887 0 1 ICAF O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 299853859 RBZXVQOCMCPTHC-NAHJCDBISA-N 426.324 0.601 0 1 ICAF C[C@@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586718 DDGGHEBJUHYKMV-JNMDGONASA-N 442.424 0.740 0 1 ICAF Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356599797 MNLPLDZTBYDDJA-FJOUKICNSA-N 448.424 0.291 0 1 ICAF CO[C@H]1O[C@@H](OC)[C@@H](O)[C@]1(O)CC[C@@]1(O)[C@H](C)C[C@@H](O)[C@@H]2[C@@](C)(CO)CCC[C@]21C 36378632 QEAMOEGPPLAILV-MUALOXJRSA-N 432.554 0.771 0 1 ICAF COc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(C)cc3)c2=O)cc1 169335124 YHTDGJWRZBOTKJ-UHFFFAOYSA-N 437.504 0.714 0 1 ICAF NCCCNCCCCNCCCNC(=O)Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] 653706317 IRNRKCCKEKRTAI-UHFFFAOYSA-N 437.593 0.107 0 1 ICAF CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61947120 ZIQRKTRCYPOBHX-DXEZIKHYSA-N 432.477 0.684 0 3 ICAF COc1cc2c(cc1OC)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2 13649431 LWFNPZTWTORIMW-YPCYLROLSA-N 443.460 0.554 0 1 ICAF CS(=O)(=O)/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 29390766 DOQRBLOSPGLLCZ-YABQJVKDSA-N 428.513 0.588 0 1 ICAF Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 31870793 ATCVFVUEODILGB-NSAZKJPHSA-N 447.451 0.714 0 1 ICAF COc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36272079 PDCRQRXFQSQZOB-PATGGNKXSA-N 427.461 0.936 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1O 59733164 OOZLPFOTSYKMTJ-WTFQOOOSSA-N 448.380 0.403 0 1 ICAF Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)C[C@H](c1ccccc1)O2 169636409 LJDSWPMCIQJDAR-UTAYYITASA-N 432.425 0.586 0 1 ICAF Cc1c(CCN2CCN(C(=O)Cc3cncc(-n4cnnn4)c3)CC2)ccc2c1COC2=O 653713140 FZCPIQKWQVHTPN-UHFFFAOYSA-N 447.499 0.966 0 1 ICAF CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](O)[C@@H]1CCC(=O)N1)[C@@H]1Cc2cccc(O)c2C(=O)O1 2356790626 FUNDFKLKNOXLTC-GUJDEDESSA-N 434.489 0.395 0 1 ICAF N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCSCC3)C2)cc1 13763238 RNODYYJDXOGJNR-ZBFHGGJFSA-N 447.517 0.389 0 1 ICAF OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@@H](O)[C@@H](O)[C@@H]1O 14584317 VGSYCWGXBYZLLE-FKXPNHCDSA-N 446.408 0.204 0 1 ICAF endogenous,in-man Cc1cccc(-n2c(C)nc3ccc(N[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3c2=O)c1 17261473 FTJUOHLXJJXQOC-SSSFQFABSA-N 427.457 0.214 0 1 ICAF CC(C)NC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@@H]1CCCNC1=O 25429575 OVTPNYBMBZMTQI-SJORKVTESA-N 433.484 0.465 0 1 ICAF biogenic O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)C1CCCCC1 25430403 RFNRDRUNSIGPSC-OALUTQOASA-N 447.580 0.001 0 1 ICAF biogenic Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21 29135268 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CCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 13472243 OMTGHBKJOIRKHW-AWEZNQCLSA-N 438.433 0.412 0 1 ICAF O=c1c(O)c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2)oc2cc(O)ccc12 59762343 LPVCTUTUYAVXJH-KZSACYSCSA-N 432.381 0.050 0 1 ICAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O 95856251 IHZJHAUAZFOSRS-QWQRMKEZSA-N 431.497 0.094 0 1 ICAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CCOCC1 95904689 RTEROLLVKHYJAO-QXAKKESOSA-N 444.525 0.945 0 1 ICAF COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1 257493297 NJODPRHPJQYTHX-XSIMOECNSA-N 434.441 0.298 0 1 ICAF endogenous,in-man CSCC[C@@H](N)C1=N[C@H]([C@@H](SCCO)c2ccc(O)cc2)C(=O)N1CC(=O)O 584905628 UHNJBECKZOYAMH-BMFZPTHFSA-N 427.548 0.933 0 1 ICAF in-vitro C[C@@H]1C2=C(O)C(=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 2356359997 XAOOOVFRRCYNSK-FMTYKDCFSA-N 440.445 0.311 0 1 ICAF 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O=C(O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 15058254 IDRSJGHHZXBATQ-WXRGLTTHSA-N 430.365 0.437 0 1 ICAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](NC(=O)CCCCc2ccccc2)[C@H]1O 36273309 UJEDGPKFDAGKNP-CGFWXXMQSA-N 426.477 0.557 0 1 ICAF CC(C)(C)C[C@@H](O)C(=O)N1NCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 88386029 NVZBEYSHLUEKBD-JKSUJKDBSA-N 435.916 0.835 0 1 ICAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 95885169 PYGOWTWOKXISMI-JYRKZWEQSA-N 440.500 0.933 0 1 ICAF COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(N)=O)c1=O 149967735 UVEMERBIXONEJI-UHFFFAOYSA-N 428.420 0.694 0 1 ICAF C[C@@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586717 DDGGHEBJUHYKMV-CHEMXCAPSA-N 442.424 0.740 0 1 ICAF OC[C@H]1O[C@H](Oc2ccc(-c3[o+]c4cc(O)cc(O)c4cc3O)cc2O)[C@H](O)[C@H](O)[C@H]1O 95910264 CSNMEDJMOXSNRZ-HZVKZAKPSA-O 449.388 0.382 0 1 ICAF biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(OC)c(OC)c1 103131001 WCARYXQBHBNGSZ-NWDGAFQWSA-N 442.475 0.429 0 1 ICAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@@H](O)C(F)(F)F)C[C@H]3C[C@H]32)c2ncccc12 149367678 YREYRIRKFXROOY-RUZUBIRVSA-N 439.394 0.663 0 1 ICAF CC(=O)NC[C@H](O)CN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1 169312613 KGKKYNPHBHTGSO-IBGZPJMESA-N 425.537 0.758 0 1 ICAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 169336753 ZWOLULVBRWRIAN-NADOGSGZSA-N 443.573 0.988 0 1 ICAF COc1cc(OC)cc([C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)c2ccccc2)c1 2356638416 CCGODXURPZCVAL-GELPZEIDSA-N 436.457 0.295 0 1 ICAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H](O)[C@@](C)(CO)O4 13436918 KIEXBEYVKJHRFX-DAVBRLECSA-N 444.436 0.975 0 1 ICAF biogenic O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 14807681 ZFPMFULXUJZHFG-DARKYYSBSA-N 432.381 0.050 0 1 ICAF CC(=O)O[C@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O 28652340 ANCSMTDJGPZSRP-MGOVIWOVSA-N 430.409 0.453 0 1 ICAF biogenic,in-vitro CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCCC(C)C 95611577 MNCXVLXVHKSGGP-ZWKOTPCHSA-N 438.594 0.778 0 1 ICAF C[C@@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2O)[C@H](O)[C@H](O)[C@H]1O 238774104 RHISFBNMHKLUIE-RWKYHZLCSA-N 432.381 0.783 0 1 ICAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2OC(C(=O)O)=C[C@@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5 253635305 KVOGNGMWSRNULU-BFGVSSNLSA-N 443.452 0.269 0 1 ICAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 95886890 AGSXXICWYLXCJA-MHTWAQMVSA-N 447.532 0.650 0 1 ICAF N[C@H](Cc1nc2ccc(Br)c(F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587219357 KRDRNCPSHMZYJB-APPZFPTMSA-N 431.218 0.769 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3cccc(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O 2356448708 MOBRGTBHHVQJJA-MKMJNHTISA-N 432.381 0.783 0 1 ICAF C[C@@H]1C[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 2356774590 BCYVYVNXVHSVFF-VQXYSAIISA-N 448.424 0.702 0 1 ICAF O=C(NCCN1CCCCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(F)cc3)[C@@H]21 2356859096 SRCBMCCHFYQXJI-SPOLIRPYSA-N 436.553 0.601 0 1 ICAF O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CS(=O)(=O)c3ccccc3)C[C@@H]12 25221512 NDSKXHQWAPUBGZ-OALUTQOASA-N 441.509 0.241 0 1 ICAF biogenic CCCCOC(=O)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I 48998429 LPENFDLCCPMLOD-HKWIRBFKSA-N 426.207 0.056 0 1 ICAF C[C@H](Oc1ccccc1S(N)(=O)=O)C(=O)NC[C@H](O)CN1CCc2ccccc2C1 218917423 WPYXWTNKENKRIP-YJBOKZPZSA-N 433.530 0.637 0 1 ICAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(O)nc(O)nc4[nH]3)c2c1)N1CCOCC1 586962171 VGWYRUSYJSQZGS-UHFFFAOYSA-N 444.429 0.706 0 1 ICAF CC=C(C)[C@@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)C(=O)CC[C@@H](C)C(=O)O1 2356542942 CHKQEDFOMALSCO-MTJBWFIOSA-N 442.505 0.385 0 1 ICAF C=C1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@@H]1C(=O)NCc2nc3ccccc3c(=O)n21 2356813999 BWPMUANDWXIZSP-NLSFWIRASA-N 429.436 0.635 0 1 ICAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@@H]32)cc1 2356861122 UFQYHCKWJCHSJF-ZSXDVEMLSA-N 428.514 0.580 0 1 ICAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3O)nc2n(CCC)c1=O 27705585 CDWZBPYGZCAVHX-UHFFFAOYSA-N 444.492 0.533 0 1 ICAF Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)c1 95886994 FKGLBMYUGFJIMO-MXEMCNAFSA-N 448.564 0.795 0 1 ICAF COc1ccc2c(c1)OC[C@@H]1c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H]21 2356393057 XTGITRPPBNYFEE-PDSFABQMSA-N 432.425 0.484 0 1 ICAF CN1[C@H]2CCN(Cc3ccc(O)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCC(O)CC1 2356419618 YQWFXZPWBTUCIJ-AGHHOFFYSA-N 430.549 0.529 0 1 ICAF Nc1nc(N)c(CCC[C@H](O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1 40845217 OGTRQJJZWHQCBC-KBPBESRZSA-N 447.448 0.038 0 1 ICAF COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59728924 FKERMUTWRDCMCE-LWMOOPSISA-N 446.408 0.395 0 1 ICAF CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@H](O)[C@H]23)[C@@H]14 95911512 AUFPYCWNRDFSAE-SMCICNQZSA-N 437.577 0.502 0 1 ICAF biogenic,in-vitro CS(=O)(=O)Nc1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1 1772629732 DCYJJIYUWUMPSY-GOSISDBHSA-N 433.530 0.972 0 1 ICAF Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cccs4)CN3C(=O)[C@@H]21 2356672185 ZLKSRBGKYPAQKA-GZIXRCOHSA-N 441.513 0.199 0 1 ICAF CC(C)(C)OC(=O)NCC(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O 3960112 HDSZLXLOSUKBBZ-CQSZACIVSA-N 445.428 0.826 0 1 ICAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1O 14760436 YKOWBKFKXBRZQS-VMUQWNDESA-N 448.380 0.403 0 1 ICAF biogenic OC[C@@H]1O[C@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@H](O)[C@@H]1O 34954924 VGSYCWGXBYZLLE-RZHMAWRXSA-N 446.408 0.204 0 1 ICAF in-man CC(C)[C@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@@H](Cc4ccccc4)N[C@@H]32)NC1=O 35456984 DBNSETUPZTZJFY-BMKOKHFXSA-N 448.523 0.791 0 1 ICAF C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O 59763270 SOSLMHZOJATCCP-PADPQNGGSA-N 432.381 0.783 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@H]1O 85510518 SOSLMHZOJATCCP-BPBHUZTPSA-N 432.381 0.783 0 1 ICAF biogenic,in-vitro COc1cc([C@@H]2[C@]3(O)C[C@@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1 100307204 UTKCEZMWSNDCMR-VLVKYMBUSA-N 428.393 0.157 0 1 ICAF in-vitro COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1 14811584 NJODPRHPJQYTHX-ZWNYZXBYSA-N 434.441 0.298 0 1 ICAF endogenous,in-man C=CCNC(=O)N[C@@H]1C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)C=C(C)C)C1 25168100 XLFXWUAXYYWIOG-CEXWTWQISA-N 441.532 0.620 0 1 ICAF biogenic Cn1nnnc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5CC[C@H]45)[C@H]3C2=O)CC1 253695277 MQRACMAOAZHKAG-XNIJUTNWSA-N 425.537 0.556 0 1 ICAF O=C1CCCN1CCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(CC3CCCCC3)C2)C1=O 2356298450 CZULRWOXJMJINY-RBUKOAKNSA-N 432.565 0.438 0 1 ICAF Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](C2=O)[C@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@@]2(O)[C@H]1O 2356476029 YOSOWEHAEZDGPS-PBWUEIJGSA-N 434.441 0.248 0 1 ICAF CC(=O)O[C@@H]1[C@H](CO)O[C@@H](Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)[C@H]1O 2356476890 LNTAZGGGJPTGSW-KCUHQSDYSA-N 436.369 0.129 0 1 ICAF COc1cc(C2=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C=C3[C](O)C=C(O)C=C3O2)ccc1O 2356821888 PKQUHFOUQNYPSQ-KKTRPPJXSA-N 433.389 0.725 0 1 ICAF C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 61948464 RBRIDSDENRPBEF-XTYCPRDBSA-N 426.510 0.847 0 3 ICAF OC1CN(c2cncc(-c3cc4c(cn3)cnn4-c3cccc(N4CCNCC4)n3)n2)C1 211027252 LVCFJRVHJZAYQL-UHFFFAOYSA-N 429.488 0.863 0 1 ICAF C[C@H](Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12)C1CC1 1857618066 UCAADRNQVSQFOL-AMAQMPBSSA-N 448.502 0.116 0 1 ICAF Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 48998587 SJMVCDOAQMYAKZ-VERUCKTNSA-N 429.477 0.812 0 1 ICAF Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 48999779 UIPASAROPWUJRQ-QBWPOKONSA-N 426.433 0.123 0 1 ICAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)c3cnccn3)O[C@H]2CO)c1 95677916 LUVVHBIYDBULDN-AYBZRNKSSA-N 434.518 0.792 0 1 ICAF Cc1ccc(OC[C@H]2O[C@@H](n3c(N)c(C(N)=O)c4c(N)ncnc43)[C@](C)(O)[C@@H]2O)cc1 96910200 VGBYFQBUXKHXMT-VKUYIICUSA-N 428.449 0.091 0 1 ICAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(N4CCN(C(=O)C5CC5)CC4)nc23)N1 143984833 GJALBHOAIMJJLI-DHDCSXOGSA-N 436.476 0.543 0 1 ICAF C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)CC=CC[C@H](CC(=O)NCCO)C(=O)N1 254047456 RBRIDSDENRPBEF-BZUAXINKSA-N 426.510 0.847 0 1 ICAF COC(=O)c1nnn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1I 1772644252 FPIRJSZYMOQPKL-VPCXQMTMSA-N 425.179 0.079 0 1 ICAF O=C(N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@H](O)[C@@H]1O)c1ccc2c(c1)OCCO2 2356368142 INCZUIHOLOJHRU-QPAOKJHLSA-N 441.484 0.697 0 1 ICAF O=c1cc2oc(-c3ccc(O)cc3)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc-2c(O)c1 2356645311 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CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](OC(C)=O)([C@H](C)O)C(C)(C)O)[C@@H]12 2356580462 RLFDLEZQVBHCLE-BDLVCKJPSA-N 439.505 0.876 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NCc3ccccc3)[C@H](O)[C@@H]2O1 2356747143 SPOMIPBKEKOPNU-CFPPRVJZSA-N 443.504 0.212 0 1 ICAF CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O 8790060 JIWAIVYWFOHNMU-LXIYXOSZSA-N 433.461 0.541 0 1 ICAF biogenic COc1cc(O)c2c(=O)cc(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)oc2c1 13334238 KRISWBIWIPUPNR-SSXICUSMSA-N 446.408 0.353 0 1 ICAF CC(=O)N1CCN(C)[C@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 43013259 NFEPQYVYHPMREC-NRFANRHFSA-N 431.468 0.564 0 1 ICAF CC(C)[C@@H]1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)[C@H](Cc4ccccc4)N[C@@H]32)NC1=O 607857621 DBNSETUPZTZJFY-JZGCNMHJSA-N 448.523 0.791 0 1 ICAF biogenic N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)c(O)c[nH]1 653840730 VUOPYQGECFTBJV-PMACEKPBSA-N 434.496 0.994 0 1 ICAF 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COc1cc2nc(N3CCCC3)[nH]c(=NCC(=O)NCCN3CCNCC3)c2cc1OC 473115871 UZKYSPWRCQVRAN-UHFFFAOYSA-N 443.552 0.102 0 1 ICAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(S(N)(=O)=O)ccc2[nH]1 587181621 XDTJOUSUZPKLRL-UHFFFAOYSA-N 447.214 0.914 0 1 ICAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)N4CCC(C(N)=O)CC4)[C@H]32)c1 2356421217 CKSOSXQMFFOGAT-UJWQCDCRSA-N 446.573 0.201 0 1 ICAF CC1=C2C[C@@H]([C@@H](C)C(=O)O)[C@@H](C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C=C2CCC1 2356675200 KRIIHCDVUZEPQL-DPOKLJOMSA-N 426.462 0.113 0 1 ICAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)OCCN(CCN)CCO)cs1 82072029 UNPGCFNOWHGQDO-UHFFFAOYSA-N 436.534 0.735 0 1 ICAF CCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cc(OC)c(OC)cc2C1=O 82235732 GNPDELOCDCDSDV-QGZVFWFLSA-N 448.520 0.715 0 1 ICAF COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)N4CCOCC4)[C@H]3N2C)cc1 95881347 JTSGQKWXSAYNOC-YJMBLLCNSA-N 439.512 0.976 0 1 ICAF O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 95905789 KECOIQLWSDUEEA-SZMVWBNQSA-N 438.481 0.509 0 1 ICAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(S(=O)(=O)c4ccccc4)C[C@H]3N2C1=O 169307850 JWYGUVWIRVSKRX-SQIBXOBRSA-N 448.589 0.943 0 1 ICAF COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1 238733832 NJODPRHPJQYTHX-NOIBPXHHSA-N 434.441 0.298 0 1 ICAF Cc1cc(Br)cc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c12 587221616 WZFHTDBPFMGAMR-ZJUUUORDSA-N 427.255 0.938 0 1 ICAF Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(N[C@@H]5CCOC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1 1772623696 RBFWIGCXCSBGDT-AJKMGBEJSA-N 449.899 0.813 0 1 ICAF CC(C)[C@H](NC(=O)COc1c(C(=O)O)ccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819310 AOUFLZQXBYFGOZ-LZFQIVBZSA-N 444.440 0.808 0 1 ICAF CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C)C(=O)O 28100939 STUCJEURXSAYOH-LPZKKVOTSA-N 442.534 0.730 0 1 ICAF O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12 59728496 ISQRJFLLIDGZEP-KJRRRBQDSA-N 432.381 0.050 0 1 ICAF C[C@@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(CCN3CCCC3=O)c(=O)n21 82211584 RPGMJKPTORDMLR-CYBMUJFWSA-N 427.461 0.929 0 1 ICAF CCS(=O)(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1 95676507 PCAWZXQDZTWTAN-BPUTZDHNSA-N 440.971 0.856 0 1 ICAF OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](N2CCN(C3=CC=C[CH]N3)CC2)[C@@H]1O 2356826644 OXOZTOKVVQMFDZ-NPDDRXJXSA-N 433.960 0.699 0 1 ICAF N[C@@H](CCC(=O)N[C@@H](CSCc1cccc2ccccc12)C(=O)NCC(=O)O)C(=O)O 12504001 IHZCIRSQSFPOLH-IRXDYDNUSA-N 447.513 0.951 0 1 ICAF in-vivo Nc1nc2c(c(=O)[nH]1)C[C@@H](Cc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)CN2 27083004 RPRBLFOFJVUMAP-BXUZGUMPSA-N 429.433 0.227 0 1 ICAF COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 95888409 NBNHDXFFIQEMGP-IEZWGBDMSA-N 449.504 0.805 0 1 ICAF C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)c2cccnc2)C1=O 139306891 HELMSFHHTWXVDN-QVKFZJNVSA-N 438.444 0.465 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c12 40873325 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CC(=O)O[C@@H]1[C@@H](C[S@@](C)=O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1OC(C)=O 1857743716 WVEMPEQBPCVFMD-WNRNMPHNSA-N 431.858 0.201 0 1 ICAF Cc1ncc(Cc2csc(CCS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C)c(=N)[nH]1 1857765648 BYMGWNSTAGBBPW-YRHQEJDOSA-N 441.575 0.234 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCC(F)(F)CC4)[C@H](O)[C@@H]3O2)cn1 2356417976 SYJIWXBWHQVBKN-MQOOWTBDSA-N 428.480 0.880 0 1 ICAF COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 2356449798 YLOZPZMPWNUOJV-SUQDKLLUSA-N 446.408 0.353 0 1 ICAF COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c3c1-c1ccccc1C[C@@H]3N(C)CC2 2356520191 DMFFMULFLNQOHZ-PNDSMUPXSA-N 443.496 0.626 0 1 ICAF COC(=O)N1c2ccccc2[C@]23CCN4CC[C@H](O)[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 2356545299 IICJDWBFZMYHKV-LHYRQCAESA-N 444.484 0.147 0 1 ICAF C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCN)C(=O)Nc1ccccc1 27434067 DCBNANBTMSJGTO-UXPWSPDFSA-N 425.533 0.924 0 1 ICAF CSCC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cc(C)ccc4C)[C@H]3C(=O)N2C1 34389211 OZBCXIXSLCUBFC-NOCIGQNYSA-N 444.557 0.465 0 1 ICAF biogenic COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO 95906161 XCLRSAYIFZTZGS-INMHGKMJSA-N 428.507 0.131 0 1 ICAF Nc1ncc(-c2cn3cc(C(=O)N[C@H]4CC[C@H](O)CC4)nc3c(N3CCOCC3)n2)cn1 101514215 AVMVQHVGIPSGDM-GASCZTMLSA-N 438.492 0.638 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2c(F)cnc(Br)c2[nH]1 587223111 VRJPHQQTWCOYHM-NKWVEPMBSA-N 432.206 0.684 0 1 ICAF CNC(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772629498 UQISSWAHGDRGJQ-UHFFFAOYSA-N 425.497 0.129 0 1 ICAF COc1ccc2cc(N(C)C(=O)C3=NO[C@@H]4C(=C3)C=C[C@@H](O)[C@@H]4O)c(=O)oc2c1OC 2356807826 YETNPDZKOVZEIB-HYVNUMGLSA-N 428.397 0.746 0 1 ICAF C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O 26664242 DELHARVJPRTCGI-PEMDQYIBSA-N 433.461 0.433 0 1 ICAF O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 95905917 XZLDFLWEGJHQAZ-GBESFXJTSA-N 438.500 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CC(=O)OC[C@H]1O[C@@H](OCCCCCCO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5923062 YMQPDZJLWURWGM-SWBPCFCJSA-N 448.465 0.639 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@H](CO)O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H]1O 14503595 TXIKDCCKEBXQGU-OTOMREHDSA-N 446.452 0.721 0 1 ICAF endogenous,in-man CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1 39034335 WCMCWROWZKCILA-QYVSTXNMSA-N 435.399 0.029 0 1 ICAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 82069001 ZGWNTGXZIAPWKF-QGZVFWFLSA-N 434.562 0.843 0 1 ICAF O=C(NCCCN1CCOCC1)[C@H]1N[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]2[C@@H]1CO 95880967 AYSADPLDFRHOAG-MPJJRAAHSA-N 442.560 0.505 0 1 ICAF Cc1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 587219805 PALSWCRLNRLUCA-ZJUUUORDSA-N 427.255 0.938 0 1 ICAF O=C(N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@@H](O)[C@H]1O)c1ccc2c(c1)OCCO2 2356368140 INCZUIHOLOJHRU-LFWOZUSOSA-N 441.484 0.697 0 1 ICAF 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447.532 0.650 0 1 ICAF CCOP(=O)(CCCn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1)OCC 103281621 SGUHULXOKLUXQK-UHFFFAOYSA-N 439.413 0.730 0 1 ICAF Cc1c(Br)ccc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c12 587220222 QTBRRYQWWKHBML-MWLCHTKSSA-N 427.255 0.938 0 1 ICAF O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962648330 XIBRFCJMGPRJJE-AIURUUSXSA-N 428.485 0.003 0 1 ICAF COC[C@H]1C(=O)O[C@H]([C@H](O)CO)[C@H](C)C=C(C)[C@]23O[C@@H]4[C@H](C=C[C@H]12)[C@H]3[C@H](O)[C@@H](C)[C@H]4O 1857628765 VQHBSPRDIQVOOD-HDQJBLOLSA-N 438.517 0.038 0 1 ICAF COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CCNCC1 25429179 BSFCIMOYZRDYMQ-QAPCUYQASA-N 445.520 0.409 0 1 ICAF biogenic O=C(CN1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)O[C@H]1O 28713425 DXXBCUNHPRDBPM-IUKKYPGJSA-N 437.452 0.477 0 1 ICAF COc1cc2c(c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)C(=O)C[C@@H](c1ccc(O)cc1)O2 95635555 NEPMMBQHELYZIW-TXTGZACVSA-N 448.424 0.286 0 1 ICAF in-vitro CCCCC[C@H]1C[C@@H](NC(=O)[C@@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1 238772601 JMLDRYFPICLRDF-VZLJKHEJSA-N 434.599 0.128 0 1 ICAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@@H]4C(C(N)=O)=NN[C@@H]4C=C3)CC1)C2 261161596 QYEDTMYLUGJKJM-JKSUJKDBSA-N 437.504 0.037 0 1 ICAF N=c1nc(O)c2cc(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[nH]c2[nH]1 1857549518 VFYUKZOGWIMWFW-AWEZNQCLSA-N 443.416 0.745 0 1 ICAF COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)c1cccs1 25429129 QDQZQAHWAYCAJT-UKRRQHHQSA-N 436.534 0.078 0 1 ICAF biogenic C[C@@H]1OC(=O)c2c(O)cc(NC[C@@H](O)CO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 145885843 PDMAFXNVMCEWOP-VHUHDPTJSA-N 435.473 0.603 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12 257549714 TXLQONQJSWSJJX-FARZLIQASA-N 432.381 0.050 0 1 ICAF endogenous,in-man Cn1c(N)c([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c(=O)n(C)c1=O 962929198 SGQGAOMQQZIXER-WMZOPIPTSA-N 438.440 0.852 0 1 ICAF OC[C@@H]1O[C@H](c2c(O)ccc(-c3n[nH]cc3-c3ccc(O)cc3)c2O)[C@H](O)[C@H](O)[C@@H]1O 1857652998 PTHNZIBEISXTIS-DWEVHWGBSA-N 430.413 0.375 0 1 ICAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)NC4CCC4)[C@H](O)[C@@H]3O2)cc1 2356288679 JEBAQYUORFBSHM-GCGJSEPQSA-N 433.505 0.839 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)NC4CCCCC4)[C@@H](O)[C@@H]3O2)cn1 2356293280 FOKGANITWCEVNI-OCBLOMHFSA-N 435.525 0.344 0 1 ICAF NCCC[C@@H](C(=O)O)N1Cc2cc(NC[C@@H]3CNc4nc(N)[nH]c(=O)c4C3)ccc2C1=O 13800194 DICBKNYXDPKLRB-BZNIZROVSA-N 441.492 0.196 0 1 ICAF CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O 26379247 DCCSQIKGNBZCFZ-NTZNESFSSA-N 434.392 0.521 0 1 ICAF COc1cccc2c1C(=O)O[C@H]2Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 238758141 IEBBJOIJOCXUGS-BIPLRESBSA-N 432.425 0.328 0 1 ICAF Cc1cc(Br)c2[nH]c(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2c1 587219913 PXMWPJBVMZFERC-UWVGGRQHSA-N 427.255 0.938 0 1 ICAF C[C@@H]1O[C@H](Oc2cccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)c2)[C@H](O)[C@H](O)[C@@H]1O 2356387338 PPYUYQHQAQWMGU-FQPUPKMCSA-N 432.381 0.783 0 1 ICAF COc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1OC 2356659722 PFCSXEHYSMLSCG-CMXRIWHBSA-N 448.424 0.525 0 1 ICAF CC(C)[C@H]1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2coc3c2[C@]1(O)C[C@@H](C)C3=O 2356779002 JBUVKQXZDBQUJY-LRBZTZCFSA-N 426.462 0.223 0 1 ICAF COc1cc(C2=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)C=C3C(O)=CC(O)=C[C@@H]3O2)ccc1O 2356825626 HTEURQIXQJPYDI-QNVNORHNSA-N 434.397 0.748 0 1 ICAF COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]12 2356854584 RQLWDZMFMMUKGA-WKULXVSPSA-N 431.518 0.629 0 1 ICAF C[C@H]1CCCC[C@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 15943960 TUQQIRGJIYMMIM-XJKSGUPXSA-N 436.534 0.553 0 3 ICAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15062976 KEEWIHDTSNESJZ-NHKSNPOZSA-N 448.424 0.286 0 1 ICAF endogenous,in-man N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O 49112301 VZFNTNJRDFGPHL-UHFFFAOYSA-N 443.842 0.631 0 1 ICAF O=C1C[C@H](c2ccccc2)Oc2cc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 2356600401 KPYVXBCXFKYWPU-ZOKDYTSGSA-N 432.381 0.370 0 1 ICAF COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1 90697932 MGJLSBDCWOSMHL-KHSAKVFQSA-N 430.409 0.647 0 1 ICAF CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O 95577517 DZMMYAUQTDKEJG-DFKIMAAQSA-N 433.586 0.525 0 1 ICAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 95887292 WAKYUTRBASZCGN-DLTWYDFYSA-N 429.491 0.556 0 1 ICAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@H]1O2 95900011 VOBZIGYVNKIIQF-AWGCWCAXSA-N 433.505 0.430 0 1 ICAF Cn1c([C@H](O)CCC(=O)O)nc2ccc(N(CCO)CCSC[C@H](N)C(=O)O)cc21 299854437 YXMBBXKFQUMGTB-XJKSGUPXSA-N 440.522 0.415 0 1 ICAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)c3cccs3)CN12 2356843906 NQRNNSBNWZYVEA-VVLHAWIVSA-N 434.562 0.837 0 1 ICAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@H](c1ccc(O)cc1)O2 14806829 YKLXLXHFKNDXOH-OYVUGHGZSA-N 448.424 0.286 0 1 ICAF endogenous,in-man O=c1cc(-c2ccccc2)oc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)c12 14807776 WTYYPLMAODUDGW-DWPXBDBASA-N 432.381 0.050 0 1 ICAF CC(C)OC(=O)[C@@H](N)CCSC[C@H]1O[C@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O 49014665 CUISBYJUBBRLGB-JQIDMEAISA-N 425.511 0.035 0 1 ICAF CS(=O)(=O)c1ccc(OC[C@@H]2C[C@H](NC(=O)COc3ccccc3)[C@@H](O)[C@@H]2O)cc1 2356290129 KBOCVFVCZOVXBY-JFJAIVLJSA-N 435.498 0.774 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 14859153 XUJRENMDCSKMFE-JSYAWONVSA-N 434.397 0.246 0 1 ICAF biogenic,in-vitro O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 59729808 ZUWLOUKBEQEHEC-MFPFFRNPSA-N 446.364 0.142 0 1 ICAF CCN(CC)CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CN(CC)CC)C(=O)[C@@H]2[C@H]31 195119222 MWYILWLIWSFDQH-LVEBRZMHSA-N 442.560 0.849 0 1 ICAF N=c1[nH]cc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc-2[nH]1 586957833 FIUGIAPOGZFSEF-UHFFFAOYSA-N 427.446 0.659 0 1 ICAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356398217 ODYLPRCHWVWSMT-XBJUMKJNSA-N 446.408 0.353 0 1 ICAF C[C@@H]1O[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H]3OC(C)(C)O[C@H]23)[C@H](O)[C@@H]1O 2356528618 BGVFJCAGCCQRMA-JJACFDEDSA-N 440.489 0.681 0 1 ICAF C[C@H](COc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 3812620 CRNZBMDVSSPQJI-DPHITLOKSA-N 435.868 0.971 0 1 ICAF OC[C@@H]1O[C@@H](n2c(Br)nc(Br)c2Br)[C@@H](O)[C@@H]1O 28461124 PFIVYLCJNNMZQJ-WDNCMPQFSA-N 436.882 0.782 0 1 ICAF CN1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc13 33914470 YQAUTKINOXBFCA-RHCOSWBRSA-N 433.501 0.646 0 1 ICAF in-man C[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@@H](O)[C@H]1O 59778044 ZIWPWLNTWQUYLO-LDIKNYHXSA-N 434.397 0.716 0 1 ICAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCNCC1 82084265 MZJUMDYFBSZPED-CQSZACIVSA-N 437.547 0.760 0 1 ICAF COc1ccc(CCNc2nc(SC)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 84709359 SALIKGLWMWEVTN-NVQRDWNXSA-N 447.517 0.823 0 1 ICAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)N3CCOCC3)[C@@H]2CO)cc1 95884640 RQVCODLPKQRLQQ-RMVXJAJNSA-N 425.485 0.634 0 1 ICAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(c4ccccc4SCC3(CO)CO)N2C(=O)[C@@H]2CCCN12 963218851 JPBSIJFLPTVVAP-WCJKSRRJSA-N 440.525 0.488 0 1 ICAF O=c1cc(-c2cc(O)c(O)cc2O)oc2cc(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 14644315 WSOBSVXQPGNNGO-WBCYEJBOSA-N 434.353 0.100 0 1 ICAF biogenic Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 95678385 VHNINRJVEBHVBF-IKGGRYGDSA-N 428.555 0.694 0 1 ICAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)C 95856381 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COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@@](O)(C(=O)OC)[C@H]5O)[C@H]43 40789601 HVUPNDMRYTUMME-DQYZRLQBSA-N 426.469 0.953 0 1 ICAF Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)cccc1OCC(=O)N1CCC[C@@H]1C(=O)O 141535894 NKHBJPXOOWNRAW-HUUCEWRRSA-N 434.445 0.904 0 1 ICAF COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c3c1-c1ccccc1C[C@H]3NCC2 2356520531 PPZMUQMLULQLGP-FREQISQQSA-N 429.469 0.284 0 1 ICAF C[C@@H]1C2=C(O)C(=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 2356635002 RYPKRVFTSZNSTR-BZUDNZSVSA-N 440.445 0.311 0 1 ICAF CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NS(=O)(=O)c3cccs3)CN12 2356866383 WFGKDDSQBSIOFP-RRFJBIMHSA-N 428.580 0.616 0 1 ICAF C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCCN1CCOCC1 95566578 LZJYWHVVKFUVFY-NRFANRHFSA-N 428.493 0.993 0 3 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 14811787 TXLQONQJSWSJJX-MKCNHSFFSA-N 432.381 0.050 0 1 ICAF endogenous,in-man 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O=C(O)CN1C(=O)[C@@H](N[C@H](CCc2ccccc2)C(=O)O)CS(=O)(=O)c2ccccc21 29323531 FPASGSJUMIMYAZ-CVEARBPZSA-N 446.481 0.936 0 1 ICAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)C1CCOCC1 95677235 RRSRGJAXJRQFPD-BHIYHBOVSA-N 444.525 0.945 0 1 ICAF COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356677564 ULRSPGXVHUAZKH-JXDTVZCFSA-N 444.392 0.525 0 1 ICAF O=C([C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCOCC1 13678671 HZSOBUKTIZWFRG-MEQWQQMJSA-N 440.913 0.249 0 1 ICAF CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1 95906394 HMDZWZQYIHAYFV-NJAFHUGGSA-N 429.514 0.247 0 1 ICAF CS(=O)(=O)c1ccc([C@@H](CN)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1 218708939 AFLROXNDLUFCMR-QGZVFWFLSA-N 442.549 0.674 0 1 ICAF O=C(O)[C@H]1O[C@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@@H](O)[C@H](O)[C@H]1O 2356483150 YFWMSXQNCPRTKO-OIXZNJMXSA-N 446.364 0.142 0 1 ICAF COc1cc(OC)cc([C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)c2ccccc2)c1 2356638417 CCGODXURPZCVAL-YSNDBMGOSA-N 436.457 0.295 0 1 ICAF CC[C@@](O)(C(=O)O)c1cc2n(c(=O)c1CO)Cc1cc3c(N)c4c(cc3nc1-2)OCO4 13832882 SLFYCJQGSOJVPB-NRFANRHFSA-N 425.397 0.911 0 1 ICAF CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(C)=O)cs1 28817002 AGUVHZCGKBSCSC-UHFFFAOYSA-N 440.540 0.260 0 1 ICAF O=c1c(-c2ccccc2O)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 85931444 VEEIDCZENCXYKD-FYIGHOIKSA-N 432.381 0.050 0 1 ICAF in-man C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@@H](OC(=O)[C@H](C)CC)[C@H](O)[C@H]1O 238767050 MCUQGMJUNGDJBA-COLBBHFOSA-N 428.478 0.797 0 1 ICAF CNCCNC(=N)N1C=C[C@H](CNC)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@H](O)C(C(=O)O)=C3C1 2356371433 ZLKLTONYPDNGSF-VCTRXWGQSA-N 431.581 0.963 0 1 ICAF CC(=O)O[C@H]1CC[C@@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](O)[C@@]13C 2356450556 AABFKSBKMOPMPR-DVDRSZDUSA-N 428.478 0.871 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@H](c1ccc(O)cc1)O2 2356512582 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COC(=O)c1ccc(CSC2=NC[C@@H]3[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@](C)(C(=O)OC)N23)cc1 61944665 FUKLWTKGZGEAMI-VWEBPMOJSA-N 445.497 0.923 0 3 ICAF Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1NC(=O)c1ccccc1 27303146 KKQRUORTZPUJJP-PKAHGGBBSA-N 449.265 0.220 0 1 ICAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CO)([C@@H](O)[C@@H](O)CO)N1C(=O)c1ccccc1 963446313 JSSFQEPHSCEXDM-JPPTWICTSA-N 440.452 0.221 0 1 ICAF C[C@]12C(=O)[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)[C@@H](O)C[C@]34C)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356659505 GSBUBLDCVNYOBX-PJMZGXGJSA-N 448.512 0.477 0 1 ICAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O 13780801 MNYDMFMNLHBJHR-SSHHRWTQSA-N 446.851 0.487 0 1 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 17194012 WHIMPHKFRJHNNB-OREBXVKISA-N 433.848 0.060 0 1 ICAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]2C1 36355829 DQBMZIOMHKOLLH-DFBGVHRSSA-N 435.502 0.870 0 1 ICAF biogenic O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cnccn2)[C@H](CO)O1)c1ccc2c(c1)OCO2 95903786 CMHBXEVRBHSSGM-KHYOSLBOSA-N 428.445 0.664 0 1 ICAF C/C(=C\[C@@]1(C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)NNC(N)=S 963205306 NYBLVYOHPZKKAV-YZTFXMGFSA-N 443.455 0.167 0 1 ICAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H](O)[C@H]1OC(=O)C(C)=CC 2356530593 GQKXMYMGKNYWJQ-CMURFVSUSA-N 426.462 0.717 0 1 ICAF COc1cc(C2=CCc3c(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)ccc1O 2356579704 IAWKGWTZRODKFG-TWGBQZSLSA-N 448.424 0.261 0 1 ICAF CN1CCN(C(=O)[C@H]2CCC[C@H](NC(=O)c3ccc4c(c3)OCO4)CN(C)C(=O)C2)CC1 2356648673 LWTXBWOCBIIKIE-ROUUACIJSA-N 444.532 0.936 0 1 ICAF O=c1cccc2n1C[C@H]1C[C@H]2CN(CC(O)CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1 101680092 ADWHPDRLWYVEDI-MLVLIFOTSA-N 436.556 0.909 0 3 ICAF C[C@H]1O[C@@H](Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2)[C@@H](O)[C@H](O)[C@H]1O 59763370 KTZDZZQLJUYTES-PKRYJMRSSA-N 432.381 0.783 0 1 ICAF CCN(CC)CN1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(CN(CC)CC)C(=O)[C@H]43)[C@H]2C1=O 253665259 MWYILWLIWSFDQH-GBGOZXPFSA-N 442.560 0.849 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O 253673459 RFSMIFHLPWWGMD-HTVPUICOSA-N 434.482 0.504 0 1 ICAF Cc1nc2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2cc1Br 587219409 OIRSFYHBGYQYAO-RKDXNWHRSA-N 428.243 0.333 0 1 ICAF Cc1c(Br)ccc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c12 587220223 QTBRRYQWWKHBML-ONGXEEELSA-N 427.255 0.938 0 1 ICAF COc1cc2cc(-c3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3)oc2cc1O 2356545370 RPWGPITYYOQXEV-TXVWBRJLSA-N 434.397 0.698 0 1 ICAF Cc1c(O)ccc2c1CCc1c(C)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(CO)c1-2 2356750858 IXDISBIVWBTTGV-GMISPTPDSA-N 432.469 0.446 0 1 ICAF O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NCc1ccccn1 9694051 ALLNONIQKKQKAT-UHFFFAOYSA-N 430.486 0.908 0 3 ICAF CC(C)NC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O 5415610 QUYMJLKZNFEQLS-ROUUACIJSA-N 440.504 0.197 0 1 ICAF biogenic COC(=O)CN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O 14947201 CQINRWDKHIPMBY-UHFFFAOYSA-N 433.442 0.333 0 1 ICAF CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](N)C(=O)O 27890421 KOVONSMQDCGYNX-RRFJBIMHSA-N 432.414 0.337 0 1 ICAF O=C(/C=C\c1ccc(O)cc1)O[C@H]1[C@H](CO)O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@@H]1O 238742093 TXIKDCCKEBXQGU-ZAALODDKSA-N 446.452 0.721 0 1 ICAF CCCCC[C@H](O)CCO[C@@H]1O[C@H](CO)[C@H](C)[C@H](O)[C@@H]1O[C@@H]1OC[C@@](C)(CO)[C@@H]1O 257604063 WKMBZTIVAJAWBA-XZFZAJOPSA-N 436.542 0.150 0 1 ICAF endogenous,in-man N=C(N)NCCCC1=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 28020873 CWEAILOLJAZPMO-CVEARBPZSA-N 448.480 0.280 0 1 ICAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCOCC1 95885387 OGGYMQOOXCXQPT-ZGXWSNOMSA-N 436.480 0.824 0 1 ICAF CC(=O)O[C@H]1[C@@H](C)CC[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@]12[C@]1(O)[C@]3(O)C[C@](O)(C(C)C)[C@@]41C 100779541 DFYFOAFKHRTQLA-WJMIRUIVSA-N 426.506 0.220 0 1 ICAF endogenous,in-man O=C(/C=C\c1ccccc1O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 238753204 GRIARFWENNSKKF-JDVMBFRXSA-N 448.424 0.033 0 1 ICAF COc1ccc(NC(=O)NC[C@@H]2O[C@@H]3C[C@H](CC(=O)N4CCOCC4)O[C@H]3[C@H]2O)cc1 2356520849 BKRXRMQTCULMCJ-NLPMXTIOSA-N 435.477 0.351 0 1 ICAF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 59761744 YLOZPZMPWNUOJV-JHRANDQASA-N 446.408 0.353 0 1 ICAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]43)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 100668058 ZWOLULVBRWRIAN-YRYYUTHUSA-N 443.573 0.988 0 1 ICAF COCCNC(=S)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ncccn2)CC1 2356285966 DJXFIGZRSCBWTO-GUDVDZBRSA-N 433.626 0.420 0 1 ICAF Cc1noc(C)c1S(=O)(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@H](O)[C@@H]1O 2356290421 SAALPOIFNDXVMM-TXCZRRACSA-N 434.478 0.034 0 1 ICAF COc1cc(OC)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NC4CCCC4)[C@@H]32)c1 2356747547 CRGQLHIKCFJSSD-XCDZQEORSA-N 435.546 0.936 0 1 ICAF C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C2(CNC2)C(N)=N1 214150776 BHSQEGIREXMCMC-IBGZPJMESA-N 442.476 0.687 0 1 ICAF Cc1c(Br)ccc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12 587218717 KPUGYYHNFZSCFT-KOLCDFICSA-N 427.255 0.938 0 1 ICAF CC[C@H](C)[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCC(N)=O 1772614070 BFAFWVZSMVCARB-JOQOYGCGSA-N 435.525 0.876 0 1 ICAF COc1ccc2c(c1O)OC[C@H]1c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H]21 2356509643 WRUJFZYOVOGFNZ-BWVZTLDQSA-N 448.424 0.189 0 1 ICAF COc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)N2CCC(O)CC2)N3C)cc1 2356873839 YJGWZIZOZFBTJU-JMUQELJHSA-N 444.576 0.832 0 1 ICAF N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCOCC1 27977681 UTKCTCGKHDGAGU-KRWDZBQOSA-N 433.534 0.609 0 1 ICAF O=C(O)C(=O)N[C@H](Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)C(=O)O 45372926 OPZUVYWAOXCPBR-QGZVFWFLSA-N 440.408 0.948 0 1 ICAF N[C@@H]1[C@H](C(=O)CSc2nnc(N3CCCCC3)n2C2CC2)C(=O)NC(=O)N1C1CC1 210945999 BNWSRDBHFPHLBQ-GJZGRUSLSA-N 433.538 0.880 0 1 ICAF CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 59775201 NYWDXRKGBVXINM-USGDIRTKSA-N 434.441 0.613 0 1 ICAF Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O 168485232 XQACARRZCTWBNC-UHFFFAOYSA-N 447.499 0.966 0 1 ICAF N=C(N)c1ccc(CNC(=O)C[C@@H]2OCCN(NS(=O)(=O)c3ccccc3)C2=O)cc1 13526769 VXKMXFJLCYSEMY-KRWDZBQOSA-N 445.501 0.098 0 1 ICAF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CN2CCNCC2)cc1 27995072 DJBVZZMODXEEJE-IBGZPJMESA-N 446.529 0.253 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35050049 VYZFHELHXQAGAS-BICKXTPRSA-N 432.425 0.328 0 1 ICAF CC(=O)N1[C@@H]2c3ccc(-c4cccc(C(=O)N(C)C)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)O 95798408 GXXRUFXRZFHIFE-IJXRJRJASA-N 439.468 0.812 0 1 ICAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)N2C)cc1 2356299658 KXZMWVSWCNPQAZ-JUXOCIIHSA-N 440.548 0.888 0 1 ICAF COC(=Cc1ccc(O)cc1)C(=O)O[C@@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@@H](C)O 2356403703 RZCYCKGJVROPOI-PIGZYNQJSA-N 442.428 0.385 0 1 ICAF COC(=C1C(=O)Oc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 2356562006 NDNUHGSNQYVEIK-QRKSXFBESA-N 446.408 0.046 0 1 ICAF COc1cc(OC)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NC4CCCC4)[C@H]32)c1 2356747546 CRGQLHIKCFJSSD-UJWQCDCRSA-N 435.546 0.936 0 1 ICAF CN(CC(N)=O)C(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)c1cccn1C 3839125 LCZRJZNUQLEXSY-YJBOKZPZSA-N 432.525 0.184 0 1 ICAF biogenic CN(C)S(=O)(=O)c1ccccc1OCC(=O)NC[C@H](O)CN1Cc2ccccc2C1 213635611 NUIFKYWFAHJEGZ-SFHVURJKSA-N 433.530 0.809 0 1 ICAF CC[C@@]12[C@H]3N4CC[C@@]35c3ccccc3N(C)[C@H]5[C@@](C(=O)OC)(O[C@H]1[C@@H](O)C4)[C@@H]2OC(C)=O 238767235 GUGWEFILCHULQR-NZWVZPTFSA-N 442.512 0.844 0 1 ICAF COC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962900524 ISKHOVWEZIPNGE-XAUMDUMWSA-N 434.445 0.844 0 1 ICAF O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)oc2cc(O)ccc12 2356465923 LPVCTUTUYAVXJH-TVFGFNNNSA-N 432.381 0.050 0 1 ICAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1 15937157 JJAKCBQQSGCPQA-JSRQGNBESA-N 425.526 0.482 0 3 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5885266 WHIMPHKFRJHNNB-WAXPSYRMSA-N 433.848 0.060 0 1 ICAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O 12405583 BNXGNSTUSRFBCI-KSVNGYGVSA-N 428.449 0.202 0 1 ICAF in-vitro Cn1cccc1C(=O)N1CCN(C(=O)c2cccs2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1 25428203 SPAQJSZMULPUEG-HOCLYGCPSA-N 443.529 0.448 0 1 ICAF biogenic COc1ccc([C@H]2CC(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc(O)cc3O2)cc1 59776720 HHQBGPCJPMMFOL-HOXHRYSMSA-N 448.424 0.286 0 1 ICAF COc1ccc(-c2oc3ccccc3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356613203 CXAPKJYBBQEZLT-SUQDKLLUSA-N 430.409 0.647 0 1 ICAF O=C(NCCN1CCOCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(F)cc3)S[C@@H]12 2356822027 FRINEZDUZZAXNP-FPSMNIFISA-N 438.525 0.268 0 1 ICAF Nc1ccn([C@@H]2O[C@H](C(=O)Nc3ccc(Oc4ccccc4)nc3)[C@@H](O)[C@H]2O)c(=O)n1 199400443 KLDIGAKYLVFKLJ-MJQMVNBJSA-N 425.401 0.271 0 3 ICAF COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1ccncc1 206064772 ADTDBWGBLOUGPC-DANNLKNASA-N 448.273 0.983 0 3 ICAF COC(=S)NNC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1 27420709 PLOIXAFFKUPUEH-AWEZNQCLSA-N 428.486 0.887 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)ccc1O 59733177 AIDCMCULKOAYOW-KGTFQEQRSA-N 448.380 0.403 0 1 ICAF biogenic CC(=O)O[C@H]1[C@@H](C)CC[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@]12[C@]1(O)[C@@]3(O)C[C@](O)(C(C)C)[C@@]41C 100779538 DFYFOAFKHRTQLA-UYSXFMMVSA-N 426.506 0.220 0 1 ICAF endogenous,in-man C[C@@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@H](O)[C@H]1O 143001790 BEUCMLJKFOWDNP-RWKYHZLCSA-N 432.381 0.783 0 1 ICAF CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)C(N)=O 148355567 RIXVUZHHUNYZHM-SYWGBEHUSA-N 443.508 0.518 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2c(c1)O[C@@H](c1ccccc1)CC2=O 169636419 PKWCARAECWHBCL-HOXHRYSMSA-N 432.425 0.580 0 1 ICAF CCN(CC)CN1C(=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(CN(CC)CC)C(=O)[C@@H]21 253665249 MWYILWLIWSFDQH-CGPUTVHZSA-N 442.560 0.849 0 1 ICAF COC(=O)C1=C2[C@]3(OC(C)=O)C[C@H]4C[C@H]5[C@@H]3CC[C@@H](C)N5[C@@]24[C@H]2CC[C@@H](O)[C@@H](O)[C@@H]2[C@H]1O 255226609 LKKQMGNZSRZYGY-PZNCBTEBSA-N 447.528 0.526 0 1 ICAF N[C@H](Cc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587223585 WVYJGMCPQWVPAY-BDAKNGLRSA-N 431.218 0.769 0 1 ICAF COc1ccc2cc(NC(=O)C3=NO[C@@H]4[C@H](O)[C@H](O)CC[C@]4(O)C3)c(=O)oc2c1OC 2356800009 PORUFXVQXLCFEO-ZOLBPLDDSA-N 434.401 0.140 0 1 ICAF C[n+]1ccc(CN2CCC(COc3ccc4c(c3)CN(C(=N)N)CC4)(C(=O)O)CC2)nc1 28358028 DUPSMHFWFIEMOS-UHFFFAOYSA-O 439.540 0.903 0 1 ICAF CCCOC(=O)[C@H](N)CCSC[C@H]1O[C@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O 84466070 AAHPSBJBNZAQCO-LYUDMSCLSA-N 425.511 0.037 0 1 ICAF N=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)N1CCOCC1 98208156 PZXUNWUKBPZQOX-ZIAGYGMSSA-N 442.925 0.201 0 1 ICAF in-vitro O=c1cc(-c2ccc(O)cc2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc2cc(O)cc(O)c12 238749579 GRGJEKKLBUJKER-RQXATKFSSA-N 432.381 0.092 0 1 ICAF Cn1c(=O)c2cc([C@]3(C)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)n(C)c2n(C)c1=O 963240799 ZNXPNGXLLBGGOZ-GAJHUEQPSA-N 433.468 0.986 0 1 ICAF O=C(COc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@H]1O 2356287250 FQXNENRWCKUATN-NNWRFLSQSA-N 444.532 0.726 0 1 ICAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CC(=O)N3CCC(C)CC3)[C@H](O)[C@@H]2O)cc1 2356319268 SJSHYHTUPLTLGH-LCLWPZTBSA-N 426.535 0.411 0 1 ICAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(N)=O 13492583 XLVQVCOZHAPLOB-NQERJWCQSA-N 438.528 0.822 0 1 ICAF CCOC(=O)CC[C@@H](NC(=O)N1CCN(c2c(C)nc(C)[nH]c2=O)CC1)C(=O)OCC 17256911 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CNIHVPQHCBGIOS-GFCCVEGCSA-N 445.383 0.882 0 1 ICAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1OC(=O)/C(C)=C\C 238750139 CJDMHVAFQYAJMP-NRYRWZLYSA-N 428.434 0.341 0 1 ICAF N[C@@H](Cc1ccccc1)C(=O)NCCCNCCCNC(=O)[C@@H](N)Cc1ccccc1 299840911 WRVVABNFJORGNG-VXKWHMMOSA-N 425.577 0.729 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)O 587217492 CWTYYTOJNHGMOC-RNFRBKRXSA-N 448.661 0.678 0 1 ICAF O=C(N[C@H]1C[C@@H](C(F)(F)F)CNC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O 618014636 NZZDMDRUJHLMNH-MFKMUULPSA-N 435.424 0.974 0 1 ICAF CC(=O)N1CCC(NC[C@@H]2O[C@H](Cc3cc(CN4CCOCC4)on3)CC[C@@H]2O)CC1 2356287069 CCZGHFRBBDSFCM-BVSLBCMMSA-N 436.553 0.558 0 1 ICAF Cc1c(C)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(C(=O)CCc2ccc(O)cc2)c1O 2356372348 CGPSNXGQDOLSHT-DYNDKMGHSA-N 448.468 0.751 0 1 ICAF COc1ccc(C[C@H](N)C(=O)N[C@@H]2CC[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 16956092 IYENWKKNJMYMDM-DODZYUBVSA-N 439.520 0.652 0 1 ICAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)ccc1O 59734488 MPTFDTWDAMXZDG-LYARXQMPSA-N 432.381 0.698 0 1 ICAF CCCCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 103178527 ZWRANKFNPRERGF-UHFFFAOYSA-N 442.454 0.695 0 1 ICAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCS(=O)(=O)N1Cc1ccccc1 113491336 PHFWBSXRDCWXMM-ROUUACIJSA-N 429.498 0.373 0 1 ICAF COc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)N[C@@H]4CCN(C(=O)C5CCC5)[C@H]4C(=O)N3C2)cc1 2356563163 RVZGVEMNMQGTKQ-NXWXRZEISA-N 440.500 0.294 0 1 ICAF O=C(C=Cc1cc(O)ccc1O)OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356630424 PENWMDFDBSBQGR-VLQCVTHLSA-N 434.397 0.246 0 1 ICAF COc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@@H](O)C2)N3C)cc1 2356839068 MFSPLOHPJORHMX-XHYAQGIWSA-N 430.549 0.442 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 4349780 ZCOLJUOHXJRHDI-FZHKGVQDSA-N 432.381 0.050 0 1 ICAF O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12 14644482 QRHCIYHBZQNJAS-CKICMJPISA-N 434.353 0.100 0 1 ICAF biogenic OC[C@@H]1O[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 59588406 ABVCUBUIXWJYSE-UNJWAJPSSA-O 433.389 0.676 0 1 ICAF biogenic,in-vitro CN1CCN(C(=O)C[C@H]2C[C@H]3c4cc(NS(C)(=O)=O)ccc4O[C@H]3[C@@H](CO)O2)CC1 95902058 LHGLZDQGJZRLBC-IHMNZUQTSA-N 439.534 0.217 0 1 ICAF CCC(=O)CC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC 100901093 AODNOMYFVATKKO-MRXNPFEDSA-N 442.486 0.751 0 1 ICAF 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]1CC[C@H](O)CC1 101360191 CHAUKSZLGMLATN-SCSKAMCISA-N 437.489 0.422 0 1 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O 254130912 HSUCQZFOKYINGG-XLSPSMHOSA-N 433.848 0.062 0 1 ICAF Nc1ccc(-c2ccc3nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c3c2)cc1N 587223546 WPJIAALCLSREPE-GDBMZVCRSA-N 440.460 0.698 0 1 ICAF Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1NCCCc1c(N)nc(N)[nH]c1=O 4769884 QCYMBNSAURMPDS-AWEZNQCLSA-N 446.464 0.335 0 1 ICAF COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@](O)([C@@H]2CN2)CC(=O)[C@]31O 13375238 UYHQCZYRKRLVIT-OTKJEEKGSA-N 445.424 0.430 0 1 ICAF biogenic COc1ccc2c(c1)O[C@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21 14488604 PVEMGMOWXQUWRD-ZQMCXPPQSA-N 432.425 0.484 0 1 ICAF endogenous,in-man Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)CCCCc2ccccc2)[C@H]1O 36273307 UJEDGPKFDAGKNP-USOFNBIVSA-N 426.477 0.557 0 1 ICAF COc1ccc(-c2coc3c(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)cc1 59728430 CJPPXZWWEOEKFP-NFXVSDQMSA-N 446.408 0.353 0 1 ICAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 95676993 NDIHUDUSPABKLT-JQHSSLGASA-N 436.465 0.285 0 1 ICAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)N3CCN(C)CC3)[C@@H]2CO)cc1 95880359 KVJOCBSGQJITAE-KRXUUXHPSA-N 438.528 0.549 0 1 ICAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)N1CCOCC1 95885390 OGGYMQOOXCXQPT-LWYYNNOASA-N 436.480 0.824 0 1 ICAF NS(=O)(=O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)O1 117143021 VSSHUXLMVNUMJM-JLMZAJLHSA-N 446.489 0.794 0 1 ICAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@H]1O)Nc1cccnc1 2356290147 KHVJGFLIELWTJG-BJMQQELFSA-N 426.420 0.747 0 1 ICAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN21 2356843907 NQRNNSBNWZYVEA-YVSFHVDLSA-N 434.562 0.837 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)O 587218503 HBXFKXQMXSRSJP-DTWKUNHWSA-N 431.218 0.769 0 1 ICAF COC(=O)[C@]1(O)C[S@](=O)[C@@H]2CCC[C@H](C)OC(=O)Cc3cc(O)cc(O)c3C(=O)[C@H]21 2356334796 NJWKUAGULZJZDD-AXZOSXJKSA-N 440.470 0.590 0 1 ICAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 2356349172 VXLUDAUHVKTEQL-UCMHIRGCSA-N 430.409 0.613 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3O)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@@H]1O 2356400382 XTWGHHWWOOEMMH-SDXDXMEBSA-N 448.380 0.489 0 1 ICAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)Cc4cccs4)[C@@H]3C(=O)N2C1)C1CCC1 36353253 QDGGUSJYDLSBPC-IIVZCXTMSA-N 430.530 0.276 0 1 ICAF biogenic O=c1cc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)oc2cc(O)cc(O)c12 58603845 ICLVCWSZHUZEFT-JBINPLMMSA-N 432.381 0.050 0 1 ICAF endogenous,in-man COc1c(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3)oc12 59761731 DIRSNBJJSCNRKL-FMWLHBMDSA-N 446.408 0.353 0 1 ICAF COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)c1 95907881 IZDDEQQHNYWURQ-CEXWTWQISA-N 427.461 0.998 0 1 ICAF Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](N3C=N[C@@H]4C(=O)N=C(N)N=C43)C[C@@H]1O)OC2 169330649 JITUGLJBUCFZNS-MCRRCLEPSA-N 449.360 0.471 0 1 ICAF CN(c1cccc(OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)c1)S(C)(=O)=O 218920020 GFKDIZRIYPKLBK-HXUWFJFHSA-N 447.557 0.997 0 1 ICAF Nc1nc(N)nc([C@@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962700594 JZUPMLZZQQSXET-HWPZZCPQSA-N 444.345 0.901 0 1 ICAF COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 70454431 ABRULANJVVJLFI-NUMAFQBZSA-N 446.408 0.395 0 1 ICAF biogenic,in-vitro Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)C[C@H](c1ccccc1)O2 2356759929 LJDSWPMCIQJDAR-ZDGIKXPOSA-N 432.425 0.586 0 1 ICAF COc1ccc(CN(C)C(=O)/C=C/[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1OC 72136214 CNGGSYZBPFPCRC-LTXXMUKZSA-N 445.472 0.725 0 3 ICAF O=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1 838653 SUTFGPKMGSBIER-FQEVSTJZSA-N 437.500 0.822 0 1 ICAF CNC(=O)[C@H]1CCCCNC(=O)CC[C@@H](C(=O)O)N[C@H](CCc2ccccc2)C(=O)N1 34801773 NSZHVJWSFHBPMB-KURKYZTESA-N 432.521 0.342 0 1 ICAF Nc1ncnc2ncn([C@H]3C=C[C@@H](COS(=O)(=O)NC(=O)c4ccccc4O)C3)c12 40764364 SRGATSLULOGLFW-NEPJUHHUSA-N 430.446 0.923 0 1 ICAF COC(=O)[C@@H](C[C@@]1(c2cccnc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)N=O 963213146 GKDVWJSDNFABBA-FAPUVCABSA-N 438.444 0.504 0 1 ICAF Cc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1C)O[C@](C)(CCC(=O)O)CC2 2356748011 NOZSTAZEOBPSBY-CPDMTBMRSA-N 440.445 0.523 0 1 ICAF COC(=O)N1c2c(OC)cccc2[C@@]23[C@H]4C(=O)[C@@]5(O)[C@H]6O[C@H]4N4CC[C@@H](O)[C@@]6(CC[C@]152)[C@H]43 2356784611 PHNDSUUWSBODRA-ZCOCLCJASA-N 440.452 0.156 0 1 ICAF OCCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](CO)O1 61904013 VBCWGLJUZPMMFH-MAUKXSAKSA-N 442.476 0.741 0 3 ICAF COc1ccc(C(=O)N2CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1 25429571 NJTMFUVWZLHPGF-QZTJIDSGSA-N 445.520 0.334 0 1 ICAF biogenic COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCO 40951710 IWHDVMRBFYDDAU-HNNXBMFYSA-N 440.518 0.805 0 1 ICAF COc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N(C)C)CC[C@@H]32)cc1 95887070 GZMCDYNDUDKQOV-OYSPMZIOSA-N 442.534 0.472 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O 169636509 NEPMMBQHELYZIW-HOXHRYSMSA-N 448.424 0.286 0 1 ICAF CC(=O)O[C@H]1[C@H](CO)O[C@H](Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)[C@@H]1O 209918952 LNTAZGGGJPTGSW-LDTOTXGLSA-N 436.369 0.129 0 1 ICAF CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@@H](OC(C)=O)[C@@H]32)[C@@H]14 255214269 GXTJODKPOCPQKO-YXQJRNGSSA-N 435.561 0.792 0 1 ICAF N[C@@H](Cc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587219413 LBFKJSXOMVQCNS-IUCAKERBSA-N 431.218 0.769 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587224346 ZATULNGAMXPEOU-HIFRSBDPSA-N 433.465 0.219 0 1 ICAF C[C@H](N[C@H](C(=O)O)[C@@H]1CCCN1C(=O)c1ccc(N)cc1)C(=O)N1CCC[C@H]1C(=O)O 1772655144 ISIYJLZCUJDFPZ-STECZYCISA-N 432.477 0.380 0 1 ICAF COc1c(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccccc3)cc(=O)c12 2356784339 OEZOKUSEUYXERJ-XBJUMKJNSA-N 446.408 0.353 0 1 ICAF CS(=O)(=O)N1CCC[C@H](Nc2nc(NCCO)ncc2-c2cnc3[nH]ccc3n2)C1 169221865 ZPMOMQNJSGBBAD-LBPRGKRZSA-N 432.510 0.655 0 1 ICAF NS(=O)(=O)c1ccc(NCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1 473097067 CUUCLHRCIMVYFM-UHFFFAOYSA-N 441.516 0.642 0 1 ICAF CC(C)C[C@H](NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF 13606561 ZDTKPJIHHKKLIG-ROUUACIJSA-N 443.541 0.834 0 1 ICAF C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](O[C@]3(C)O)[C@]2(C)C(=O)C[C@@H](SC[C@H](N)C(=O)O)[C@@H]12 169347877 LNMMTIYPOWPZGA-LYNCDQAPSA-N 427.519 0.790 0 1 ICAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cccnc2[nH]1 587221361 FHWJTNYUIBTCBP-XNJGSVPQSA-N 445.524 0.451 0 1 ICAF CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc([C@@H](O)CO)s3)C[C@@H]2OC)nc1Cl 1772617219 ACEJEPIWZUMSAH-VWYCJHECSA-N 430.918 0.526 0 1 ICAF CC(CC(=O)O)(CC(=O)O)OC[C@H]1O[C@H](OCC=Cc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 2356770097 XCAAQXCIKODIDY-CKMGUBGDSA-N 440.445 0.249 0 1 ICAF C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1 61948366 RBRIDSDENRPBEF-WRANKLGHSA-N 426.510 0.847 0 3 ICAF Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(Cc4ccc(F)cc4)CC3)ccc21 201449177 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430.409 0.647 0 1 ICAF CN(C)c1ccc(C(=O)NC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc43)[C@@H](O)[C@H]2O)cc1 2356815011 CNMXOXUIATYJFZ-SKWRMQMOSA-N 439.512 0.951 0 1 ICAF CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)O 13558637 UUZYQOUJTORBQO-ZVZYQTTQSA-N 431.493 0.013 0 1 ICAF O=c1c2ccccc2nc(-c2ccccc2Cl)n1N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 17194003 RIQNUVCVXCAYSG-GJGATLCTSA-N 433.848 0.060 0 1 ICAF C=CCNC(=O)N[C@@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O 25167440 NATNRHQRJMWYLI-HBFSDRIKSA-N 441.532 0.620 0 1 ICAF biogenic CC(C)=CC(=O)N1C[C@H](NC(=O)Nc2ccc(F)cc2F)C[C@@H]1C(=O)N(C)CC(N)=O 25169113 IWVWZHWXLLLWMT-CZUORRHYSA-N 437.447 0.966 0 1 ICAF biogenic CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cnn(C)c2c(=O)[nH]1 84635868 YGKFGLLLZIEXPC-UHFFFAOYSA-N 432.506 0.658 0 1 ICAF Cc1cccc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n12 169351505 DZSBUPHRDIFUSZ-FTWQHDNSSA-N 435.864 0.021 0 1 ICAF COc1ccc2c(=O)c(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccccc3)oc2c1 238736738 BRQDNQXQNQAPGY-KVTNQMLVSA-N 444.392 0.740 0 1 ICAF NC(=O)C1CCN(C(=O)[C@@H]2C[C@H](O)[C@H](O)[C@H]3N=C(Nc4ccc(F)cc4)S[C@H]23)CC1 2356845258 OCXJJYQYTATVBS-BPKGMFCQSA-N 436.509 0.543 0 1 ICAF CC(C)=CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O 3839134 SNYCLFPAIPBTPP-BQFCYCMXSA-N 449.577 0.904 0 1 ICAF biogenic CC(C)NC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@@H]1C(=O)N[C@H]1CCCNC1=O 25429576 OVTPNYBMBZMTQI-DLBZAZTESA-N 433.484 0.465 0 1 ICAF biogenic Nc1nc(N)c2c(n1)NC[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C2 28008479 JVKOZIXIYHORFY-IUODEOHRSA-N 442.476 0.906 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c12 59731518 KMOUJOKENFFTPU-RKFFNLMFSA-N 432.381 0.050 0 1 ICAF COc1nc(N2C[C@@H]3[C@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F 219837459 XAGYKMOLACATKV-KZULUSFZSA-N 436.469 0.307 0 1 ICAF O=C1C=C2[C@@H]3[C@H](ON4[C@@H]3CC[C@@H]4[C@]34C[C@H](O)C=CC3=CC(=O)O4)[C@H]3C[C@@]2(O1)[C@@H]1CCCN13 2356330168 GYWKMAFWURYJGH-MGRQQWHLSA-N 438.480 0.765 0 1 ICAF C[C@@H](CN(C)C)OC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1 13537510 NPQRAZZHGPQCKS-VIFPVBQESA-N 449.536 0.093 0 1 ICAF O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CCNN1C(=O)[C@H](O)c1ccccc1 88386032 DPBRZQHXBPIGLE-ZWKOTPCHSA-N 441.879 0.771 0 1 ICAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1COCc1ccccc1 137864654 OFYGUWKGFANSFE-RRFJBIMHSA-N 428.334 0.011 0 1 ICAF Cc1ccc([C@H](CCO)NC(=O)C2(N)CCN(c3ncnc(N)c3C(N)=O)CC2)cc1 219310828 TXTCNUJOUWXVDT-HNNXBMFYSA-N 427.509 0.004 0 1 ICAF O=C(O)/C=C\c1ccc(O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc1 238775739 DNXQWQYHVBTOTM-JZZDJZDYSA-N 446.408 0.533 0 1 ICAF CC[C@H](C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12 1857557960 KVTPEDLFINNQQC-JRKXJUBOSA-N 436.491 0.116 0 1 ICAF COc1cc2c(cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356355958 XEQGVTGXVSLXEB-PWDNGAOSSA-N 448.424 0.286 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=Cc1ccc(O)cc1)C(=O)O2 2356404467 OBBDVYLGZHIUCL-DIINWTLSSA-N 446.408 0.039 0 1 ICAF COc1ccc(-c2cc(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356632687 GWOKWCRSUJQOMD-OQEHDIDLSA-N 430.409 0.647 0 1 ICAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)ccc1O 2356861410 UIRAKWOUPDCFKK-VIYGXFRKSA-N 434.397 0.742 0 1 ICAF C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 13478651 WRFLXTGFWIGQEW-NKSMMXSWSA-N 439.472 0.429 0 3 ICAF Cc1cn(C[C@@H](O)[C@H](O)COCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O 13558104 ZQTQFQKQYBXVPX-HUUCEWRRSA-N 438.414 0.558 0 1 ICAF COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c2c1=O 59768202 ASKKBGQVSVTIAW-YXGISUJOSA-N 448.380 0.403 0 1 ICAF O=C(CN1C(=O)N/C(=C\c2ccc(Br)cc2)C1=O)N1CCN(CCO)CC1 95594490 XMWQKCXBRDSANC-PTNGSMBKSA-N 437.294 0.478 0 1 ICAF N[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C[C@@H](N)[C@@H]1O 1772639806 FAZMPKDPEUFZHA-QVDMIQRCSA-N 435.467 0.905 0 1 ICAF CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)NC(C)C)CN1C(=O)c1cccn1C)C(N)=O 2356551360 BIICQPMENSNTHY-VYDXJSESSA-N 434.541 0.332 0 1 ICAF COc1ccc(CCC(=O)c2ccc(O)cc2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356563683 ADVQDJMRDIRSLK-OQEHDIDLSA-N 434.441 0.395 0 1 ICAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)ccc1O 2356846125 OKJWBTWIONKONQ-ZTIIYBLCSA-N 434.397 0.742 0 1 ICAF CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(c4ccc(F)cc4)CC2)[C@@H]3C1=O 12469480 GDWRCAXCNAKOOG-CLWLKPMESA-N 443.475 0.819 0 1 ICAF Cn1nnnc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3CC[C@H]23)CC1 28771946 MQRACMAOAZHKAG-UAXCRHAESA-N 425.537 0.556 0 1 ICAF COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@@](O)(C(=O)OC)[C@@H]5O)[C@H]43 28970039 HVUPNDMRYTUMME-WJASKCKFSA-N 426.469 0.953 0 1 ICAF C[C@@](O)(/C=C/[C@H]1OC(=O)C=C[C@H]1O)[C@@H](C[C@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 33954677 JIAYUFWCNLGCTK-ZEBQEVDYSA-N 446.389 0.026 0 1 ICAF in-vitro CN1C(=O)CN(NC(=O)C2=C(O)c3ccc(Br)cc3S(=O)(=O)N2)C1=S 34172734 SOPVBQVWMZTLEQ-UHFFFAOYSA-N 447.292 0.058 0 1 ICAF CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1nnn[nH]1 36518548 SZMXBVLFEKAFCW-UHFFFAOYSA-N 428.428 0.282 0 1 ICAF CN1CCN(c2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1 103262543 RWWRRZNPLVRCJF-UHFFFAOYSA-N 438.532 0.490 0 1 ICAF CNC(=O)CC1(NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)CS(=O)(=O)C1 149257021 MHDPXMLANNLJDQ-UHFFFAOYSA-N 435.424 0.933 0 1 ICAF CC(=O)O[C@@H]1[C@H]2[C@@](C)(O)CC[C@H](O)[C@]2(C)[C@H](O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]21O 253723859 XKQLUUAHCWUFFQ-WJIVBNKYSA-N 426.506 0.840 0 1 ICAF COc1c(O)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3)oc12 2356620739 DIRSNBJJSCNRKL-AHJHQAMKSA-N 446.408 0.353 0 1 ICAF O=c1c(O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 14644156 AHCVCOYSTRDXHD-NKZDFZCZSA-N 434.353 0.100 0 1 ICAF biogenic O=C(NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O)c1ccccc1 14969622 HBNCSOGFARRWSW-ROUUACIJSA-N 445.497 0.839 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 59729964 IOLBEAHZOMGAMR-IIERAYBDSA-N 430.409 0.689 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@H](CO)O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@@H]1O 85909650 TXIKDCCKEBXQGU-GNPVKLSSSA-N 446.452 0.721 0 1 ICAF in-man O=C(NC1=N[C@H]2C=CC([N+](=O)[O-])=C[C@H]2S1)C(=O)Nn1c(S)nc2ccccc2c1=O 102916685 KAQJRROPBLJEFR-NWDGAFQWSA-N 444.454 0.442 0 1 ICAF COCCNC(=S)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ncccn2)CC1 2356285967 DJXFIGZRSCBWTO-QRVBRYPASA-N 433.626 0.420 0 1 ICAF Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H](c1ccccc1)CC2=O 2356446387 HUMBIHQNIKOBLZ-ZSYQLZJPSA-N 446.452 0.894 0 1 ICAF Nc1ccn([C@@H]2C=C[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C2)c(=O)n1 36152415 ZXTSEKNVNNDUKY-HTQZYQBOSA-N 447.170 0.286 0 1 ICAF OC[C@H]1O[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 85531446 ABVCUBUIXWJYSE-HZVKZAKPSA-O 433.389 0.676 0 1 ICAF biogenic,in-vitro Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)c3cnccn3)O[C@@H]2CO)c1 95677915 LUVVHBIYDBULDN-SZVBFZGTSA-N 434.518 0.792 0 1 ICAF COCC(=O)N1[C@H](C(=O)NCc2ccccc2F)[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]21 95880391 VMFIBVVTHALXGG-YJPXFSGGSA-N 429.448 0.440 0 1 ICAF CC(=O)OCON[N+](=O)N1CCC[C@H]1C(=O)OCOC(=O)c1ccccc1OC(C)=O 200460163 PLABMDCFDYFOIR-HNNXBMFYSA-N 440.385 0.385 0 1 ICAF COC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1 1857568029 COJKUBNSDYOBRC-YMQHIKHWSA-N 446.456 0.854 0 1 ICAF CCCCC[C@@H]1C[C@H](NC(=O)[C@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)N(C)C1 2356460089 JMLDRYFPICLRDF-MPAVNMDISA-N 434.599 0.128 0 1 ICAF 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C[C@@H]1O[C@H](O)[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H]1O 2356639003 ADGKVPFTEYUPDW-PIJITVAISA-N 432.381 0.783 0 1 ICAF O=C1C[C@@H](c2ccccc2)Oc2c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 2356787992 WBBLPINSGDOGIE-NLVVOMDKSA-N 448.380 0.075 0 1 ICAF CN(C)CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@H]12 2356820694 FNLNFQHAVMAXPR-JUSBFGHESA-N 428.558 0.691 0 1 ICAF O=C(O)[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@H](O)[C@@H](O)[C@@H]1O 14807932 YFWMSXQNCPRTKO-PULOIBOESA-N 446.364 0.142 0 1 ICAF O=c1c(-c2ccccc2O)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 14811674 VEEIDCZENCXYKD-YSCIFQABSA-N 432.381 0.050 0 1 ICAF endogenous,in-man CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@H](C(=O)N4CCOCC4)C3)c(F)c2)C(=O)O1 26831163 WYOINQVJSPWBBM-KSSFIOAISA-N 434.424 0.639 0 1 ICAF O[C@@H]1CO[C@@H]2[C@H]1O[C@H]1[C@]3(CO[C@@H]4[C@H](O)CO[C@@H]43)Nc3ccccc3[C@]21Nc1ccccc1 28133941 LUHQLGJGQTUIAX-XYWBLFRSSA-N 438.480 0.844 0 1 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CSCC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cc(C)ccc4C)[C@@H]3C(=O)N2C1 34389212 OZBCXIXSLCUBFC-XZKMEQPCSA-N 444.557 0.465 0 1 ICAF biogenic COc1ccc2c(c1)CCC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271851 BXOVOPVQYZMELM-WNKGXHABSA-N 427.461 0.936 0 1 ICAF NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)O 39805726 XDQGKIMTRSVSBC-NEWSRXKRSA-N 429.521 0.727 0 1 ICAF biogenic O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O 95620836 IOJNOBYNWXBNBY-ZFORQUDYSA-N 446.364 0.142 0 1 ICAF endogenous,in-man CN1CCN(C(=O)C[C@@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@H](CO)O2)CC1 95906207 CWHKXXCMZYQZOP-JQHSSLGASA-N 429.514 0.177 0 1 ICAF O=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cc(-c2ccc(F)cc2F)ccc1O 299853195 HDNSISKAKJZJPR-KSPMYQCISA-N 426.324 0.386 0 1 ICAF O=C(Nc1cccc(C(F)(F)F)c1)[C@H](O)[C@@H](O)C(=O)N1CCC2(CCNC2=O)CC1 1857583630 VYVCFUOPWZAXIB-ZIAGYGMSSA-N 429.395 0.494 0 1 ICAF CN[C@H](C)C(=O)N1CC[C@H](NC(=O)c2ccncc2)C[C@H]1C(=O)N[C@@H](C(=O)OC)C(C)C 2356845817 OHXSDXOJZYAPNQ-LAVFITLUSA-N 447.536 0.093 0 1 ICAF CC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1 38732505 JHPKNOZPWYBORM-UVPIGPOJSA-N 435.477 0.261 0 1 ICAF COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)coc2c1 59728956 OFUWGCQDMVDLIR-ADNIJMRFSA-N 446.408 0.353 0 1 ICAF Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 95913429 VBXLXFFUIGVIKE-VGPNJZJNSA-N 434.397 0.097 0 1 ICAF biogenic,in-vitro O=C(Nc1ncc(Cl)s1)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 199346029 WLQPQSRJTASGRX-QKZHPOIUSA-N 430.822 0.320 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)cc(O)c12 238762797 UGXMGGSZJRLQAB-QUMCUXDJSA-N 432.381 0.050 0 1 ICAF O=C(CN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1 1857597698 BOGJVTQQRCPUBE-MZBUVPGESA-N 425.485 0.950 0 1 ICAF COc1ccc([C@H]2Cc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1 2356399653 CQQWKLDNRLSJJV-XUFPRIRRSA-N 448.424 0.034 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3ccc(F)cc3)[C@H](O)[C@H]2O1 2356583226 NOBMXNWKYWTMTL-HGDKKCICSA-N 447.467 0.673 0 1 ICAF C[C@@H]1C2=C(O)C(=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 2356635005 RYPKRVFTSZNSTR-YTUDQGJMSA-N 440.445 0.311 0 1 ICAF CCCCCC[C@H](O)CCCCCCC=C[C@H](O)[C@H](O)[C@H](O)[C@H](NNNC)C(=O)O 2356812339 COFNAZLKVHRKLH-VYJAJWGXSA-N 433.590 0.979 0 1 ICAF C[C@@H]1CCCC[C@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 9636530 TUQQIRGJIYMMIM-CZUORRHYSA-N 436.534 0.553 0 3 ICAF CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1 12502673 VXDAVYUFYPFGDX-VHDGCEQUSA-N 446.533 0.209 0 1 ICAF Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br 13520201 KHBWKBINDOFBGN-UHFFFAOYSA-N 432.278 0.470 0 1 ICAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(I)s1 27620920 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O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 17194009 WHIMPHKFRJHNNB-QLCXLMDBSA-N 433.848 0.060 0 1 ICAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO 95676897 BMWSYQFQMBOYKL-JZXOWHBKSA-N 441.550 0.046 0 1 ICAF CC[C@H](C)[C@@H](NC(=O)CCCc1ccc(O)cc1)C(=O)N[C@H](CO)CCCNC(=N)N 2356786444 ARPVOKGUKHKXHI-RIFZZMRRSA-N 435.569 0.986 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@@H]1O2 95899691 UQPCIXCJZCGEGG-MRKDIWJRSA-N 446.548 0.345 0 1 ICAF COC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772616946 KEPIQLTVJCPYMV-NRFANRHFSA-N 440.508 0.946 0 1 ICAF COc1ccc([C@@H]2Cc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1 2356399651 CQQWKLDNRLSJJV-PHPAEBNZSA-N 448.424 0.034 0 1 ICAF CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356699783 JBZOSIMGQSCTJQ-AYJPCTPTSA-N 426.418 0.116 0 1 ICAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=S)NC3CC3)CN12)NCc1ccc(F)cc1 2356817561 DMGSRDXQSLWXTC-RCCFBDPRSA-N 433.553 0.790 0 1 ICAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NC(=O)c3cccc(F)c3)CN12)NCc1cccnc1 2356825736 HFLZMGMQZVVJRN-VAMGGRTRSA-N 439.491 0.988 0 1 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 17194006 WHIMPHKFRJHNNB-CNMWIUBYSA-N 433.848 0.060 0 1 ICAF O=C1C[C@H](c2ccccc2)Oc2c(O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 59777986 WBBLPINSGDOGIE-QPRYJVMUSA-N 448.380 0.075 0 1 ICAF COc1ccc2c(c1)NC(=O)[C@]21[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@]2(O)[C@H]1O 221827540 NAXVRXZCCDCICG-LPMPVVGESA-N 427.457 0.116 0 1 ICAF C[C@@H]1O[C@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 238777999 VQUPQWGKORWZII-CWLJQAHPSA-N 434.397 0.333 0 1 ICAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356289723 YHGQONMGHPIBOB-OIGVQNGMSA-N 437.468 0.160 0 1 ICAF O=C(O)CC[C@@H]1NC(=O)[C@H]2C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)CCN2C1=O 2356821338 FZOJMTXXZQVZBL-KWCYVHTRSA-N 429.882 0.341 0 1 ICAF OC[C@H]1O[C@H](OC2=Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356857850 SNGNSJWVINEVCL-WMDQAZIPSA-N 434.397 0.095 0 1 ICAF COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)c1cccs1 5398609 QDQZQAHWAYCAJT-HIFRSBDPSA-N 436.534 0.078 0 1 ICAF biogenic Cn1ccnc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2CC1 26376484 RXKPVRLMTGIKDE-YUELXQCFSA-N 427.486 0.998 0 1 ICAF COCCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccc(O)cc2)cc1 29469086 UGETVXMFKSSLKM-GOSISDBHSA-N 434.489 0.942 0 1 ICAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59737047 ODYLPRCHWVWSMT-IAHXGYHISA-N 446.408 0.353 0 1 ICAF CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4C[C@H](O)[C@@H](O)C4)n3)cc2)CC1 115626330 HWYUAFIIAYDADS-PMACEKPBSA-N 436.516 0.289 0 1 ICAF OCCc1cn(C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 169353809 FCQAUGSRRLJYKH-HXUWFJFHSA-N 433.463 0.908 0 1 ICAF Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 169636410 LJDSWPMCIQJDAR-BRUBAJSFSA-N 432.425 0.586 0 1 ICAF C/C=C(/C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H]1O 473148655 GQKXMYMGKNYWJQ-GKYLXGBFSA-N 426.462 0.717 0 1 ICAF Nc1ccn([C@@H]2O[C@H](CO[P@@]3(=O)OCC[C@H](c4ccncc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 40575429 HOAHIHGOMCBTFW-OZFVDZFMSA-N 440.349 0.143 0 1 ICAF C/C(=C\COc1c2occc2cc2ccc(=O)oc12)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95912082 JAMDNPCHLLAAKD-MLDFUTMUSA-N 448.424 0.681 0 1 ICAF biogenic,in-vitro Cc1ncc(COP(=O)(O)O)c(CN/C(=C/CCP(=O)(O)O)C(=O)O)c1O 103544613 TVSPSLFYIKMGSC-QDEBKDIKSA-N 426.255 0.331 0 1 ICAF in-vitro N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587224351 ZATULNGAMXPEOU-ZFWWWQNUSA-N 433.465 0.219 0 1 ICAF OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1 61928154 PYJXGSBOOFMDQI-ZWKOTPCHSA-N 431.541 0.705 0 3 ICAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(S(C)(=O)=O)CC31CN(C(=O)C2CC2)C1 95796119 UMZZMNMKNWZVRU-QGZVFWFLSA-N 433.530 0.986 0 1 ICAF 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COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3c2=O)cc1 238768126 LEPIDOXLUUYARR-OCVXTVMPSA-N 446.408 0.353 0 1 ICAF O=C(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc2c(CCc3ccc(O)cc3)cccc2o1 2356650407 DGBRFSIRTBNPRP-YBNCXLCVSA-N 444.436 0.880 0 1 ICAF O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1 12472346 WBXQXTJZCCCEMD-KBPBESRZSA-N 432.476 0.162 0 3 ICAF CN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C 9961353 XXJFKQZWVBFDMC-UHFFFAOYSA-N 442.497 0.447 0 1 ICAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(N)COC(=O)[C@H](CCSC)NC=O 29320607 QVMSYUZSMZVFEK-FTRWYGJKSA-N 439.534 0.015 0 1 ICAF NCCN(CCO)CCOC(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084769 AAVUOHLISNPMPA-UHFFFAOYSA-N 426.926 0.990 0 1 ICAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CC(=O)N(C)Cc3ccccc3)[C@@H](O)[C@@H]2O)cc1 2356839384 LTXFOBMUDLXVSL-NPDDRXJXSA-N 448.541 0.811 0 1 ICAF COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3)oc12 33832511 DGLBFMRIIDZOJI-QKYBYQKWSA-N 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COC[C@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O 72108809 LKQZANFJJKHPQL-RJGQTVETSA-N 438.517 0.653 0 1 ICAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 95886892 AGSXXICWYLXCJA-MXEMCNAFSA-N 447.532 0.650 0 1 ICAF CN1C(=O)COc2cccc(OCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)c21 220070072 IJQOLFVRVAUOFF-SFHVURJKSA-N 425.485 0.956 0 1 ICAF Cc1cc(=O)oc2cc(OC[C@@H](O)Cn3cncn3)c(OC[C@@H](O)Cn3cncn3)cc12 299839017 PIPRZLKSTIJCJH-GJZGRUSLSA-N 442.432 0.164 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2c(O[C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@@H]3O)c(O)ccc12 2356314079 CPJTYCUMYVRZDT-YSGAUUIYSA-N 432.381 0.050 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 95678009 ZAZOOTZCNDNOOW-YTQUADARSA-N 427.567 0.640 0 1 ICAF Cn1cnc(CCNC(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)c1 95886988 FKGLBMYUGFJIMO-MHTWAQMVSA-N 448.564 0.795 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2 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COc1cc(O)c2c(=O)oc(CO[C@@H]3O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]3O)c(C)c2c1C 2356397186 JAEYXNKBZLRCIQ-ZZTCUQAXSA-N 426.418 0.095 0 1 ICAF O=c1c(O)c(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)oc2cc(O)ccc12 2356465924 LPVCTUTUYAVXJH-XQUOKUBCSA-N 432.381 0.050 0 1 ICAF NCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13839271 DDCLBYSFIHXSIU-BZSNNMDCSA-N 443.504 0.172 0 1 ICAF biogenic COc1ccc([C@@H]2CC(=O)c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15058164 SBKZROAYFHGDCO-ZTRCUUGNSA-N 432.425 0.580 0 1 ICAF endogenous,in-man OC[C@H]1O[C@@H](n2c(Br)nc(Br)c2Br)[C@H](O)[C@H]1O 33505281 PFIVYLCJNNMZQJ-PAMHENJLSA-N 436.882 0.782 0 1 ICAF O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC(CF)CF)c2)c(=O)[nH]1 116100238 FSMZYVRSOXLNOQ-UHFFFAOYSA-N 447.460 0.707 0 1 ICAF CN1C(=O)COc2cccc(OCC(=O)NC[C@@H](O)CN3CCc4ccccc4C3)c21 220070148 IJQOLFVRVAUOFF-GOSISDBHSA-N 425.485 0.956 0 1 ICAF C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)OC(C)=O)C(C)(C)O)[C@H]12 238752546 LHYJPODIMQKZHJ-FXNZWXDESA-N 439.505 0.876 0 1 ICAF COCCn1cc(-c2nn([C@H]3CCCN(C(=O)CN(C)C)C3)c3ncnc(N)c23)cn1 1857768224 VMPPMMKMOHTFQJ-HNNXBMFYSA-N 427.513 0.644 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@@H]3O)c(O)cc(O)c12 2356506651 IJNNRBJJPRWDMO-FFYOZGDPSA-N 432.381 0.092 0 1 ICAF COc1cc(OC)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NC4CCCC4)[C@H]32)c1 2356747549 CRGQLHIKCFJSSD-ZWJWXYIHSA-N 435.546 0.936 0 1 ICAF COc1ccc(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)C=C3C(O)=CC(O)=C[C@H]3O2)cc1O 2356844912 NZQLMRPIVUKZDV-VEYVCITQSA-N 434.397 0.748 0 1 ICAF Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCc3ccco3)ccc21 9961248 MHWHKQWMOPGWAO-MRXNPFEDSA-N 446.485 0.300 0 3 ICAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1 95886430 VNKPIXQPVYVBER-CLWVCHIJSA-N 432.926 0.774 0 3 ICAF CC(C)[C@H](NC(=O)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 29548745 PTRRHXKYMLIXCK-WOPDTQHZSA-N 437.415 0.475 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3o2)cc1 59732108 ADCCDGCXRFALSQ-FJDVCEGKSA-N 446.408 0.395 0 1 ICAF C[C@H](O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H]1O 85954708 FFFIPDPCGREKEW-ZPMGBZJKSA-N 432.381 0.783 0 1 ICAF in-man O=C(NCc1ccc(F)cc1)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1c1cccc(OCCO)c1 95784329 NXTADJJZTIADNI-SFHLNBCPSA-N 441.459 0.901 0 1 ICAF COc1ccc2c(c1)OC[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H]21 238747882 XTGITRPPBNYFEE-DFZQLBIVSA-N 432.425 0.484 0 1 ICAF COc1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)N4CCC(C(N)=O)CC4)[C@H]3S2)cc1 2356832619 JVPNHIQRTHNBOU-DUQPFJRNSA-N 448.545 0.413 0 1 ICAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CC(=O)N(C)Cc3ccccc3)[C@H](O)[C@H]2O)cc1 2356839385 LTXFOBMUDLXVSL-WAGURGNTSA-N 448.541 0.811 0 1 ICAF CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC(=O)OC)C(=O)N2C1=O 8679970 QJJAORRSKDSVDO-DNFSTRJWSA-N 431.445 0.460 0 1 ICAF NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O 12501888 FOJUHLDAXGNCIP-FHWLQOOXSA-N 441.484 0.718 0 1 ICAF in-vivo O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)oc2cc(O)ccc12 14807424 LPVCTUTUYAVXJH-ZBVIFMFPSA-N 432.381 0.050 0 1 ICAF O=c1cc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12 43012964 ICLVCWSZHUZEFT-OUJGAGHGSA-N 432.381 0.050 0 1 ICAF in-man O=c1c(O)c(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 59762316 CCABFKLRHZCTBS-ZYQHQWOKSA-N 432.381 0.092 0 1 ICAF NCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 85814424 DDCLBYSFIHXSIU-OKZBNKHCSA-N 443.504 0.172 0 1 ICAF biogenic O=C(O)[C@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356453482 ZUWLOUKBEQEHEC-AGRFSFNASA-N 446.364 0.142 0 1 ICAF COC[C@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@@H](OC)[C@@H]1OC)[C@@H](OC)[C@@H](COC)OC 2356582863 ZUNVPNBFBAFOBX-UGWFIIBNSA-N 426.503 0.111 0 1 ICAF COc1ccc(OC)c(C(=O)OCc2ccccc2)c1O[C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356635607 DKWMCVOTTUDOPP-ODJUOBDQSA-N 448.468 0.903 0 1 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 5885398 HSUCQZFOKYINGG-WWNBULGVSA-N 433.848 0.062 0 1 ICAF CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 15721744 IJSCGKNXGRMPHS-FHWLQOOXSA-N 441.488 0.260 0 1 ICAF C/C(=C/[C@@]1(C(F)(F)F)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)NNC(N)=S 963205304 NYBLVYOHPZKKAV-UNIOOTEVSA-N 443.455 0.167 0 1 ICAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)NC4CCC4)[C@H](O)[C@H]3O2)cc1 2356288681 JEBAQYUORFBSHM-XJEPWFOTSA-N 433.505 0.839 0 1 ICAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1O 14760438 YKOWBKFKXBRZQS-UBTUTIANSA-N 448.380 0.403 0 1 ICAF COc1ccc(NC(=O)N[C@@H]2C[C@H](C(=O)N(C)CC(N)=O)N(C(=O)CSC)C2)cc1 25169465 QOOGKLCRABQFLG-UKRRQHHQSA-N 437.522 0.093 0 1 ICAF biogenic O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 59730575 SGEWCQFRYRRZDC-CYKOTILYSA-N 432.381 0.092 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c12 85562936 TXLQONQJSWSJJX-FHKHNKIZSA-N 432.381 0.050 0 1 ICAF in-man COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O 101672601 HSPWQVFLXJMEHX-YYACTILMSA-N 438.517 0.653 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 253673462 RFSMIFHLPWWGMD-NZHUJEGQSA-N 434.482 0.504 0 1 ICAF Cc1cc(Br)cc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c12 587221612 WZFHTDBPFMGAMR-UWVGGRQHSA-N 427.255 0.938 0 1 ICAF CC(=O)O[C@@H]1[C@@H](C[S@](C)=O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1OC(C)=O 1857743715 WVEMPEQBPCVFMD-FHORAAOSSA-N 431.858 0.201 0 1 ICAF O=C1c2ccc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2OC[C@@H]1c1ccc(O)cc1 2356305391 SMUUTIXQVTUCJD-ZOKDYTSGSA-N 432.381 0.022 0 1 ICAF Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1 1539228 GCOANCQEKIHPTN-LBPRGKRZSA-N 449.489 0.707 0 1 ICAF CCOC(=O)CC[C@H](NC(=O)N1CCN(c2c(C)nc(C)[nH]c2=O)CC1)C(=O)OCC 17256915 UCTNMOCCFFBWEJ-HNNXBMFYSA-N 437.497 0.493 0 1 ICAF NCCC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)O 29233945 FIRGVUDFHCMKHF-OAHLLOKOSA-N 425.449 0.434 0 1 ICAF OC[C@H]1O[C@@H](n2c(Br)nc(Br)c2Br)[C@H](O)[C@@H]1O 33505278 PFIVYLCJNNMZQJ-WVQVIYPNSA-N 436.882 0.782 0 1 ICAF O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2)coc2cc(O)cc(O)c12 59728500 ISQRJFLLIDGZEP-JMMIECQRSA-N 432.381 0.050 0 1 ICAF COc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O 238732727 RQZJKRNQAPBBAP-YBMLVBOTSA-N 446.408 0.353 0 1 ICAF COc1ccc2c3c1O[C@H](OC)C(=O)N3[C@]1(O)[C@@H]3O[C@H](C)[C@@H]4C(=O)[C@]21CCN(C)CC[C@@H]43 238733298 OMJQNBCIUNDXNR-YYKUTZAYSA-N 444.484 0.661 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2ccccc2CO)O[C@H](CO)[C@H]1O 238750078 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O=c1c(O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 59771253 HSBPTANNLNRKFF-KLNWDSFVSA-N 434.353 0.100 0 1 ICAF biogenic N[C@@H](CCC(=O)N[C@@H](CSC/C=C/c1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O 198429670 BMDQMTIYUGJORV-QJVFMVDXSA-N 439.490 0.016 0 1 ICAF Cc1ccc(OC[C@H](O)CN2[C@@H]3C(=O)NC(=O)N(C)[C@@H]3N[C@@H]2N2CCCCCC2)cc1C 618016366 QTZYPXFNKBGXBK-IWLVTHKOSA-N 445.564 0.984 0 1 ICAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NC2CCC2)c(N)c1=O 1547520 RAJYQBFEAGRQII-UHFFFAOYSA-N 434.522 0.172 0 1 ICAF COC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O 13809454 ARLVVNDAGKSXKV-WOUKDFQISA-N 425.610 0.955 0 1 ICAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1cnccn1 95677253 JKKDNXFJBMMQFP-YQVWRLOYSA-N 434.518 0.625 0 1 ICAF CN1CC[C@@]23CC[C@@H]1C[C@H]2CCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc13 100053960 PRSQSBUEJFWRDW-KICNVANWSA-N 433.501 0.646 0 1 ICAF OC[C@@H]1O[C@@H](Oc2ccc3c(c2)O[C@H](c2ccc4c(c2)OCO4)CC3)[C@@H](O)[C@@H](O)[C@@H]1O 14806002 DAAHQQTYFSSUOU-XSUFNGNPSA-N 432.425 0.660 0 1 ICAF CCNc1ncnc2c1ncn2[C@@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 34804846 VFEOMJBNUNVQAO-VGMNWLOBSA-N 439.258 0.133 0 1 ICAF COc1cc(OC[C@@H](O)CO)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O 72175555 WFVZFHMDGTWLNB-VWTBYNNMSA-N 448.424 0.668 0 1 ICAF COC[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@@H](OC)[C@@H]1OC)[C@@H](OC)[C@H](C)OC 2356638242 WNVDAUIISWMCOT-ZWALSSRESA-N 440.530 0.499 0 1 ICAF CN1[C@H](CCC(=O)N2CCOCC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 2356835825 KUMVOFTVLDFALZ-SFHLNBCPSA-N 444.532 0.397 0 1 ICAF Nc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13818928 RCZJMXUMKREDMI-SCFUHWHPSA-N 443.851 0.526 0 1 ICAF COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@@](O)([C@@H]2CN2)CC(=O)[C@]31O 14858593 UYHQCZYRKRLVIT-HAQJDETPSA-N 445.424 0.430 0 1 ICAF COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3C(=O)[C@H]2O)cc1 85934294 KDOAIGQCYMINEB-RKHMQOGVSA-N 448.424 0.284 0 1 ICAF in-man CN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](C1=Nc3ccccc3[C@@]1(O)[C@@H](O)CO)C(=O)N2 169692435 AENRCRTWVVCMEQ-ABSDTBQOSA-N 431.470 0.300 0 1 ICAF C[C@@](O)(/C=C/[C@H]1OC(=O)C=C[C@@H]1O)[C@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O 238783218 JIAYUFWCNLGCTK-OZXDXHTJSA-N 446.389 0.026 0 1 ICAF NS(=O)(=O)c1cccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc12 587184866 FOPYSJOLIGRUNL-UHFFFAOYSA-N 447.214 0.763 0 1 ICAF Cc1nc2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1Br 587219405 OIRSFYHBGYQYAO-DTWKUNHWSA-N 428.243 0.333 0 1 ICAF CN1[C@H]2CCN(Cc3ccc(O)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCC(O)CC1 2356419620 YQWFXZPWBTUCIJ-PIPMEXSNSA-N 430.549 0.529 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2ccc([C@H]3C=Cc4c(O)cc(O)cc4O3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356856935 SEURDSDWIGRBLZ-VLEFXOBNSA-N 448.380 0.221 0 1 ICAF N[C@H](CCC(=O)Nc1cccc2ccccc12)C(=O)N1CCNCCNCCNCC1 29130233 HXWYTBPGZRNVLO-HXUWFJFHSA-N 426.565 0.497 0 1 ICAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)C 95855092 IHZJHAUAZFOSRS-PMUMKWKESA-N 431.497 0.094 0 1 ICAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)N1CCOCC1 95885165 ZWWQGPHGYNVZKG-JYLXEMOASA-N 448.516 0.774 0 1 ICAF O=c1cc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc2cc(O)cc(O)c12 95919151 AZRVQJNRDWOJQR-RQXATKFSSA-N 432.381 0.050 0 1 ICAF biogenic,in-vitro NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCS(=O)(=O)N1Cc1ccccc1 113491587 PHFWBSXRDCWXMM-ZWKOTPCHSA-N 429.498 0.373 0 1 ICAF Cc1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 587219802 PALSWCRLNRLUCA-UWVGGRQHSA-N 427.255 0.938 0 1 ICAF O=C(N1CCOCC1)N1CCN2C(=O)[C@@H]3C[C@H](SCc4ccco4)CN3C(=O)[C@H]2C1 4277760 XPEOMOBHZNBNKS-YESZJQIVSA-N 434.518 0.461 0 1 ICAF biogenic C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 85955318 HQNOUCSPWAGQND-FLCPMSNTSA-N 432.381 0.783 0 1 ICAF CC(=O)OCCn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1 95593266 FLLVXCTXZLPIQR-UHFFFAOYSA-N 427.421 0.106 0 1 ICAF 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COC[C@@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O 95592852 MDENNICXVBURAU-AZABVYRPSA-N 438.517 0.494 0 1 ICAF COc1cc(C=C2C(=O)Nc3ccccc32)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356409397 HWCKXEFWCFEREN-JRHPMUGDSA-N 429.425 0.367 0 1 ICAF COc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@H](O)C2)N3C)cc1 2356839066 MFSPLOHPJORHMX-GWOFKNCZSA-N 430.549 0.442 0 1 ICAF COc1ccc(NC(=O)N[C@H]2C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)CSC)C2)cc1 4200841 QOOGKLCRABQFLG-ZFWWWQNUSA-N 437.522 0.093 0 1 ICAF biogenic CCNc1ncnc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 29548837 VFEOMJBNUNVQAO-IWSPIJDZSA-N 439.258 0.133 0 1 ICAF OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 38240048 XSVRBMOJKPAIJX-NKYRPOHVSA-N 441.488 0.988 0 1 ICAF Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 40913495 VBJKVZXRYLCYGQ-XNIJJKJLSA-N 441.275 0.939 0 1 ICAF in-vivo 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Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)Nc2ccc(Oc3ccccc3)nc2)[C@@H](O)[C@H]1O 199376275 DGDJUBSEBOEOIE-GRXQJBFDSA-N 449.427 0.854 0 3 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc2c1C(=O)C[C@@H](c1ccc(O)cc1)O2 169636495 YKLXLXHFKNDXOH-WYLVDGFDSA-N 448.424 0.286 0 1 ICAF CC(C)[C@@H]1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)[C@@H](Cc4ccccc4)N[C@H]32)NC1=O 607857625 DBNSETUPZTZJFY-MRDUCEFSSA-N 448.523 0.791 0 1 ICAF biogenic CCCCN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](CN1CCC[C@H](c3ccnc(COC)n3)C1)N2C 618012455 KWAGULLZHPFLCU-JOCLIGHLSA-N 445.568 0.710 0 1 ICAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962897488 CXJLEPXNHHYIKO-KQYVJACZSA-N 440.474 0.905 0 1 ICAF COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 5809745 ABRULANJVVJLFI-FLPHZPEESA-N 446.408 0.395 0 1 ICAF 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)N1CCCC[C@@H]1CO 27622770 BSNKDFIOKWNFKZ-BTKKYECDSA-N 437.489 0.375 0 1 ICAF Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 95678380 VHNINRJVEBHVBF-ZACQAIPSSA-N 428.555 0.694 0 1 ICAF CN1CCN(c2cc(F)ccc2CNC(=O)c2nc([C@@H]3CCOC3)n(C)c(=O)c2O)C1=O 148511564 KUXQWPGTVKYTOX-CYBMUJFWSA-N 445.451 0.931 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3Cc4ccccc4C3)[C@H](O)[C@@H]2O1 2356292833 AMLBVISKHOCEPO-KMMOIWBLSA-N 426.517 0.469 0 1 ICAF CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](O)[C@H]1CCC(=O)N1)[C@@H]1Cc2cccc(O)c2C(=O)O1 2356790628 FUNDFKLKNOXLTC-LYGIDKHMSA-N 434.489 0.395 0 1 ICAF CN1CCN(CCCNC(=O)CN(C)C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)CC1 82085710 JOLFOCGSNGDHNF-UHFFFAOYSA-N 443.504 0.896 0 1 ICAF COC(=O)Cn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205565 AOGJEFUKPHCQPJ-INIZCTEOSA-N 435.440 0.867 0 1 ICAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)cc1O 85931470 WACBUPFEGWUGPB-PQZYZXGRSA-N 446.408 0.353 0 1 ICAF in-man Cc1cc(Br)cc2nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c12 587221615 WZFHTDBPFMGAMR-VHSXEESVSA-N 427.255 0.938 0 1 ICAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587260650 XWFSFLNFLVKZJC-SFHVURJKSA-N 436.516 0.654 0 1 ICAF CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1 20154259 HPEXUHPFZHBEGI-UHFFFAOYSA-N 436.490 0.810 0 1 ICAF CN(C)C[C@@H](c1ccc(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1 21981417 GRDOISGIGBUYGA-SFCTXJNXSA-N 439.505 0.298 0 1 ICAF CO[C@H]1O[C@@H](OC)[C@@H](O)[C@]1(O)CC[C@@]1(O)[C@H](C)C[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]21C 36378633 QEAMOEGPPLAILV-AWVXGCQRSA-N 432.554 0.771 0 1 ICAF O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1cnccn1 95677250 JKKDNXFJBMMQFP-LMMKCTJWSA-N 434.518 0.625 0 1 ICAF CNc1ncnc2c1ncn2[C@@H]1C[C@@H](OP(=O)(O)O)[C@@]2(COP(=O)(O)O)C[C@H]12 100846689 FQABQZAJQNHBSV-WBPNIITGSA-N 435.270 0.406 0 1 ICAF CC(=O)O[C@@H]1[C@H](C)CC[C@]2(O)[C@@]13O[C@]1(O)C[C@]2(C)[C@]2(O)C[C@@](O)(C(C)C)[C@]1(C)[C@@]32O 104368821 DFYFOAFKHRTQLA-FIDNXUNYSA-N 426.506 0.220 0 1 ICAF in-man 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Cc1cc(=O)oc2cc(OC[C@H](O)Cn3cncn3)c(OC[C@@H](O)Cn3cncn3)cc12 299839022 PIPRZLKSTIJCJH-LSDHHAIUSA-N 442.432 0.164 0 1 ICAF CS(=O)(=O)N1CCN(CNc2nc(-c3cccc(O)c3)nc(N3CCOCC3)n2)CC1 653743774 OIDPJWZWPISOGQ-UHFFFAOYSA-N 449.537 0.027 0 1 ICAF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)Cn3cc(Cl)cn3)[C@@H]2SC1 12406544 VPIBZGSOORZASO-MWIPSJNNSA-N 442.881 0.474 0 1 ICAF COc1cc2nc(N3CCN(C(=O)C(N)=O)CC3)nc(NCc3ccco3)c2cc1OC 82118414 PCQXFLQJKSYVFG-UHFFFAOYSA-N 440.460 0.986 0 1 ICAF Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 95904213 AIMGMISINAFKRU-IXDOHACOSA-N 426.539 0.470 0 1 ICAF NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](N)Cc1c[nH]c2ccccc12 1857594652 GXYYCHWYNYGLEG-NQIIRXRSSA-N 446.511 0.848 0 1 ICAF COC(=O)[C@H]1[C@H]2c3ccc(Br)c(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 206065244 WAUOMYYGQMHUFM-ISGRIPCHSA-N 449.261 0.378 0 3 ICAF CN(CC(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1cccc2nsnc12 9692565 PBBPLPQCFXNPMH-UHFFFAOYSA-N 449.514 0.889 0 1 ICAF CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O 12881561 JIWAIVYWFOHNMU-JCGVRSQUSA-N 433.461 0.541 0 1 ICAF biogenic CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(N)cc1 72114336 NNVVNVWTTVUNPH-MLNNCEHLSA-N 441.576 0.847 0 1 ICAF COc1ccc(NC(=O)CN(C)C[C@H](O)Cn2c(=O)c3ccccc3n(C)c2=O)cc1 169330110 QUISYRZANVACIC-INIZCTEOSA-N 426.473 0.640 0 1 ICAF CN(C)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1 218913719 DHMXPMYEMYHGNF-LJQANCHMSA-N 447.557 0.851 0 1 ICAF NC(=O)c1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CC1 1772623264 FQUZJVZVAQREGA-AWEZNQCLSA-N 447.927 0.349 0 1 ICAF COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)CC(C)(C)C)[C@H](O)[C@H](O)C2)C(N)=O)cc1 2356318719 RCUILLVZQUCZQT-GNBUJSLZSA-N 447.532 0.181 0 1 ICAF CN1CCc2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2[C@@H]1Cc1ccc(O)cc1 2356675844 HWKIERCNYOLMLM-QTSAQZNOSA-N 447.484 0.048 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2c([C@H](O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(O)cc(O)c12 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C[C@H]1CCC[C@@H](O)[C@]2(O)C(=O)C[C@H](O)[C@@H]3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)[C@@H]32 14966876 OAVFOGVWUAUSDJ-FQYKNUEKSA-N 434.441 0.550 0 1 ICAF C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](CCN)C(=O)Nc1ccccc1 27434071 DCBNANBTMSJGTO-LSTHTHJFSA-N 425.533 0.924 0 1 ICAF Nc1ccn([C@@H]2C=C[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C2)c(=O)n1 36152426 ZXTSEKNVNNDUKY-JGVFFNPUSA-N 447.170 0.286 0 1 ICAF O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169636429 VPQWOQSQAVBHEV-UCZHFETLSA-N 434.397 0.025 0 1 ICAF CC(C=C[C@]1(O)[C@](C)(CO)CCC[C@]1(C)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)=CC(=O)O 2356617616 KKXDSFAMRUKADY-SRYLZWHESA-N 430.494 0.090 0 1 ICAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1cccc(CN2CCCC2)c1 2356805880 AEDGQXHRHLZNJG-MKXGPGLRSA-N 427.509 0.962 0 1 ICAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 13334229 KEEWIHDTSNESJZ-BAHZCXJZSA-N 448.424 0.286 0 1 ICAF in-man CC[C@](O)(C(=O)O)c1cc2n(c(=O)c1CO)Cc1cc3c(N)c4c(cc3nc1-2)OCO4 13832900 SLFYCJQGSOJVPB-OAQYLSRUSA-N 425.397 0.911 0 1 ICAF NCc1ccc(CNc2ccn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)n2)cc1 58655553 ATPQGDDDWMERDD-SQWLQELKSA-N 426.366 0.072 0 1 ICAF in-vitro CC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 59222316 QHGGGUPFYYVHJN-AWEZNQCLSA-N 425.486 0.233 0 1 ICAF O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCC2)c3=O)[C@@H]1CO 95879186 WMKASSBHQYIFNV-SEIRJHJZSA-N 442.560 0.505 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@@H]1O2 95899688 UQPCIXCJZCGEGG-VSCJKUSUSA-N 446.548 0.345 0 1 ICAF O=c1cc(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc1-2 169697413 NVBLGZSVOCZYSB-XLIFZOOWSA-N 432.381 0.002 0 1 ICAF COc1ccc2c(=O)c(O[C@](C)(O)[C@H](O)[C@@H](O)[C@H](O)CO)c(-c3ccc(O)cc3)oc2c1 2356495546 VHFVMVAPNQTNRM-AOWNQLHBSA-N 448.424 0.337 0 1 ICAF O=C(O)C1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12 13443010 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JMLDRYFPICLRDF-BSTJYRIGSA-N 434.599 0.128 0 1 ICAF COC[C@H](OC)[C@@H](OC)[C@H](COC)O[C@H]1O[C@H](COC)[C@H](OC)[C@@H](OC)[C@@H]1OC 2356582862 ZUNVPNBFBAFOBX-NGWHVPJMSA-N 426.503 0.111 0 1 ICAF COCC=C1CN2[C@H]3C[C@H]1[C@@](O)(CO)[C@H]2C[C@@]31C(=O)Nc2c(OC)cc(OC)c(OC)c21 2356705451 OFGVKNDKUVZZDD-NPXFWDRNSA-N 446.500 0.675 0 1 ICAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O 2356861409 UIRAKWOUPDCFKK-SSSFQFABSA-N 434.397 0.742 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 12153181 KMOUJOKENFFTPU-TZMRYXNNSA-N 432.381 0.050 0 1 ICAF endogenous,in-man CCCCOC(=O)N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763392 SRRJCHGGTPFZSS-GOEBONIOSA-N 433.465 0.949 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 32297061 IOLBEAHZOMGAMR-PGPONNFDSA-N 430.409 0.689 0 1 ICAF COC(=O)N1c2ccccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@@](O)(C(=O)OC)[C@H]5O)[C@@H]43 40414153 HVUPNDMRYTUMME-JLCSSFLSSA-N 426.469 0.953 0 1 ICAF COc1c(O)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c12 59737013 OEZOKUSEUYXERJ-UEZRVHFLSA-N 446.408 0.353 0 1 ICAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CN(C(=O)CN2CCOCC2)C1 95865520 DPRIATBIHRASRU-IBGZPJMESA-N 428.533 0.578 0 1 ICAF CN(CCO)C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C 149494152 QTKFQIROZCRIDD-UHFFFAOYSA-N 437.464 0.938 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccccc4)cc(=O)c3c2O)[C@@H](O)[C@H](O)[C@H]1O 2356536065 OJLSRRUAFRVUSN-GOBLKYCHSA-N 446.364 0.142 0 1 ICAF CC(C=C[C@]1(O)[C@](C)(CO)CCC[C@]1(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)=CC(=O)O 2356617614 KKXDSFAMRUKADY-CEOYONBHSA-N 430.494 0.090 0 1 ICAF O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OCCc2ccc(O)cc2)O[C@@H]1CO 2356640869 TXIKDCCKEBXQGU-PMAMDCHESA-N 446.452 0.721 0 1 ICAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 13830248 OULMRRVPNZQUTD-IGNRKKQASA-N 436.465 0.107 0 1 ICAF OC[C@@H]1O[C@H](n2cnc3c(N[C@@H]4CCc5cc6c(cc54)OCO6)ncnc32)[C@H](O)[C@@H]1O 36272055 OEIZOYDXWDYTCO-ZFBKQTQNSA-N 427.417 0.266 0 1 ICAF CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)[C@H](O)N[C@H](N)C(=O)O 40519670 KOVONSMQDCGYNX-KKUMJFAQSA-N 432.414 0.337 0 1 ICAF CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)=C[C@@H]1OC(C)=O 64512911 QIILUDBCNGEPBC-UHOSZYNNSA-N 441.458 0.940 0 1 ICAF Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 79714457 WXXZYGGNHUPPNF-RTOGKPCTSA-N 425.854 0.118 0 1 ICAF Cc1cc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587219876 PIGGRUYUWQPYBR-ZJUUUORDSA-N 427.255 0.938 0 1 ICAF Cn1ccc(S(=O)(=O)N2CCN3C(=O)c4cccc(NC(=O)C5CC5)c4OC[C@@H]3C2)n1 1772605480 IDFJBQBUVJZPEZ-AWEZNQCLSA-N 445.501 0.676 0 1 ICAF CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O 13585504 KBJQWZIZZYLBKT-WFASDCNBSA-N 430.461 0.678 0 1 ICAF CC(C)C[C@H](NC(=O)[C@@H]1CCCN1c1nc2ccccc2c(=O)o1)C(=O)NCC(N)=O 27546512 DZIGFPMIBBAUTG-HOTGVXAUSA-N 429.477 0.289 0 1 ICAF Nc1nc2c(cnn2CCN2CCOCC2)c2nn(Cc3cccc(Cl)c3)c(=O)n12 71329582 DTONIABUVXDYLV-UHFFFAOYSA-N 428.884 0.857 0 1 ICAF CC(=O)N1CCC(NC[C@@H]2O[C@@H]3C[C@H](CC(=O)N4CCC(F)(F)C4)O[C@H]3[C@@H]2O)CC1 2356347542 UJXRJQDMKIHYLF-WCWVYFQPSA-N 431.480 0.130 0 1 ICAF CN(CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 27637743 FSMSLEVHAQLDLW-CQSZACIVSA-N 446.464 0.051 0 1 ICAF COc1cc(-c2cc(=O)c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)ccc1O 59729715 NLYFZLIBHUQEEA-LILSUDLASA-N 446.408 0.353 0 1 ICAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NN2C(=O)c3ccccc3C2=O)[C@@H]1CO 103180165 CTOJJXMYOBOMJU-FHWLQOOXSA-N 437.452 0.533 0 1 ICAF COc1nc(NC(=O)NS(=O)(=O)c2snc(C)c2COCCF)nc(OC)n1 103192927 GUDCWDHSZUYACK-UHFFFAOYSA-N 436.447 0.650 0 1 ICAF C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O 238735629 SOSLMHZOJATCCP-XMKCHVMOSA-N 432.381 0.783 0 1 ICAF Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1S(=O)(=O)c1c(F)cccc1F 13645841 NYXCLBKLCFJOCG-UHFFFAOYSA-N 430.418 0.767 0 1 ICAF COc1ccc([C@H]2CC(=O)c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15058165 SBKZROAYFHGDCO-CEBJGLQISA-N 432.425 0.580 0 1 ICAF endogenous,in-man CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@H]2CCCCNC2=O)cs1 82071039 VQDUWDQFCGDPDJ-STQMWFEESA-N 441.579 0.416 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](Oc2ccccc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O 238755911 HJZYVLLNDGCIKU-BICKXTPRSA-N 432.425 0.328 0 1 ICAF COc1cc(O)c2c(c1)O[C@H](c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2=O 2356451647 MSNZOIOBTIHJTL-KKQBYTNLSA-N 448.424 0.286 0 1 ICAF CN(C)CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)O)[C@H](c3cccc(OCCO)c3)N2C1=O 36376698 PKZOGQIRCFHGRC-VJANTYMQSA-N 433.505 0.631 0 1 ICAF NC(=O)[C@H](Cc1ccccc1)NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21 40828540 YUQAJROLQKJTSN-SFHVURJKSA-N 437.500 0.790 0 1 ICAF CN(C)CC(=O)N1[C@@H]2c3cccc(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1F 95797030 DKONJEVWVDJVGU-ZPGKAZOCSA-N 442.491 0.356 0 1 ICAF Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCC3CCCCC3)O[C@H]2CO)c1 95904212 AIMGMISINAFKRU-BBWFWOEESA-N 426.539 0.470 0 1 ICAF O=C1N=c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2=C1NNc1ccccc1Cl 200777568 NVIGLXKIXTXCHJ-LBPRGKRZSA-N 434.905 0.682 0 1 ICAF C[C@]12C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 2356663348 BQXLDTNVUMHVIU-ZGVBDTFJSA-N 448.512 0.333 0 1 ICAF CN1[C@H](CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2CC1CC1 2356840134 MCLMFPQACUVQEL-VIZSFHNOSA-N 441.600 0.356 0 1 ICAF O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12 14489961 GWACEFYEIOPAJV-WFMNFSIZSA-N 444.392 0.367 0 1 ICAF endogenous,in-man CCN1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)CC1 20240279 JBJCOENHHGODJZ-UHFFFAOYSA-N 448.545 0.337 0 1 ICAF OC[C@@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@H](O)[C@@H]1O 34954925 VGSYCWGXBYZLLE-VOCJLJEXSA-N 446.408 0.204 0 1 ICAF in-man CS(=O)(=O)NCCCC[C@H](NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)C(=O)O 71282312 AFVYQLOFDWOGFT-HNNXBMFYSA-N 438.506 0.535 0 1 ICAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 95887290 WAKYUTRBASZCGN-HWMZRRJGSA-N 429.491 0.556 0 1 ICAF Cc1ccc(C(=O)CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1 102830191 FLVBVGQNNXFOLD-QMCAAQAGSA-N 432.425 0.335 0 1 ICAF NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(Nc3cccc4c3CCCC4)ncn2)[C@H](O)[C@@H]1O 114583272 MADXWXZWDUGTAU-JMLZYGAQSA-N 449.533 0.841 0 1 ICAF COc1cc2c(cc1OC)[C@@]1(O)[C@@H](CO2)Oc2c(ccc3c2C[C@H]([C@](C)(O)CO)O3)[C@H]1O 1911583415 UQGIOLHCYHYJOT-VYFVWBTQSA-N 446.452 0.825 0 1 ICAF CCC=CC=CCCc1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1C(=O)OC 2356325484 PAQSDCXYDCDVRC-HOUJDRPRSA-N 438.473 0.854 0 1 ICAF COc1cc(O)cc2c1C(=O)C[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)O2 2356754377 ZXWFRMFIGVXAJG-XIWTYSEUSA-N 448.424 0.286 0 1 ICAF CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCC(C(N)=O)CC1)CCS2 8610899 BPNVFQIKJUJGSY-UHFFFAOYSA-N 426.564 0.573 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@@H]1O 14689648 ODOVSOIHEQVVMZ-PHKKWCSVSA-N 432.425 0.328 0 1 ICAF endogenous,in-man COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15062974 KEEWIHDTSNESJZ-YIPAQQKRSA-N 448.424 0.286 0 1 ICAF endogenous,in-man CCOP(=O)(OCC)[C@H](O)CCn1cc(Cn2ccc(NC(C)=O)nc2=O)nn1 103278362 GGKSBAJHFOTYDM-HNNXBMFYSA-N 428.386 0.816 0 1 ICAF O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3cccc(F)c3)C2)C1=O 2356290272 NQARSHIOKLVOIO-OALUTQOASA-N 444.507 0.197 0 1 ICAF COC(=O)c1ccc(CNC(=O)CC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1 199374801 MEBILHQKFMXMBG-LZLYRXPVSA-N 431.445 0.377 0 3 ICAF Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC2 1615472 YHGIDLAAAKFSTP-ZBEGNZNMSA-N 443.460 0.617 0 1 ICAF C[C@@H](O)CNC(=O)C[C@H]1O[C@@H](CNCCc2nc3ccccc3[nH]2)[C@H]2OC(C)(C)O[C@@H]12 49112831 WWZOJZJAUUPSBK-LDLGKWBMSA-N 432.521 0.870 0 1 ICAF CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 70454894 CKCUUKXLYZDERN-OUUKCGNVSA-N 432.425 0.793 0 1 ICAF biogenic,in-vitro O=C(c1nn(CCN2CCOCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112940747 MBCLTTATBWHRGR-UHFFFAOYSA-N 446.529 0.642 0 1 ICAF Cc1c(O)cc(O)c2c(=O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)c(O)c3)oc12 14647591 AQYUIVQHEYVIIK-IRYHUZONSA-N 448.380 0.409 0 1 ICAF biogenic CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 95886803 MKXMJROONZPKJP-YUMYIRISSA-N 445.560 0.529 0 1 ICAF O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cnccn1 95905824 IDVPXZIEQXDUFK-QILLFSRXSA-N 438.481 0.623 0 1 ICAF COC(=O)N1c2c(O)cccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@@H]43 2356380249 XTDDNOQQEPHJBD-HIJBDXOZSA-N 442.468 0.658 0 1 ICAF Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@H](O)[C@@H]1O 2356648985 VZBBYOGVQJJFOV-XCBAANBCSA-N 440.504 0.843 0 1 ICAF 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Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)CCCN)C(=O)N[C@@H](CCCCN)C(N)=O 3933056 MIWSUAQAZGTKQZ-RBUKOAKNSA-N 430.553 0.342 0 1 ICAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 13334227 KEEWIHDTSNESJZ-SYYPDUSJSA-N 448.424 0.286 0 1 ICAF in-man Cc1cn(C[C@@H](O)[C@@H](O)COCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O 13558105 ZQTQFQKQYBXVPX-CABCVRRESA-N 438.414 0.558 0 1 ICAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O 95855025 IHZJHAUAZFOSRS-GLJUWKHASA-N 431.497 0.094 0 1 ICAF Cc1cc(Br)cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c12 587219833 PBSQPSBBZKZPLS-VHSXEESVSA-N 427.255 0.938 0 1 ICAF COc1ccccc1-c1oc2ccccc2c(=O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356510453 ZKIHLAKHQSQAQB-AHJHQAMKSA-N 430.409 0.647 0 1 ICAF OC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49032104 UPNRHMKJJKJRCL-OZIGCIBSSA-N 435.868 0.107 0 1 ICAF N[C@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587221958 XEXVAFGPRRXQJU-RFZPGFLSSA-N 438.750 0.281 0 1 ICAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356444700 FQJDYUXXUCWXLT-KIWDYCEFSA-N 430.409 0.689 0 1 ICAF COc1cc(O)c2c(c1)O[C@H](c1ccccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2=O 2356451649 MSNZOIOBTIHJTL-NJXHAGHYSA-N 448.424 0.286 0 1 ICAF O=C(O)C=Cc1ccc(O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356568592 DNXQWQYHVBTOTM-DIINWTLSSA-N 446.408 0.533 0 1 ICAF N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@H](CCC(=O)O)C(=O)O)CC1 15958272 HLRNKNWIWDVDDM-SJLPKXTDSA-N 444.488 0.711 0 1 ICAF biogenic C=CCNC(=O)N[C@@H]1C[C@H](C(=O)N[C@@H](C(=O)OC)C(C)C)N(C(=O)c2cccn2C)C1 25169785 WTFRTOORZQUZSG-DJIMGWMZSA-N 433.509 0.407 0 1 ICAF biogenic Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 38580974 WXXZYGGNHUPPNF-IDTAVKCVSA-N 425.854 0.118 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 95912621 IOLBEAHZOMGAMR-GTVLSUKOSA-N 430.409 0.689 0 1 ICAF biogenic,in-vitro COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(O)cc3)c2=O)cc1 101272160 KOCHJMFLXSWFJJ-UHFFFAOYSA-N 439.476 0.111 0 1 ICAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5 253635313 KVOGNGMWSRNULU-GTZHJVENSA-N 443.452 0.269 0 1 ICAF CCN1C[C@]2(COC)CC[C@@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 255281549 XRARAKHBJHWUHW-FPAXSKBLSA-N 437.577 0.502 0 1 ICAF COc1cccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)c1 2356694274 YEXYWLVVYFJMOU-DENWASCKSA-N 446.408 0.353 0 1 ICAF C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O 36178704 UDSQNOJFAXMKIA-UNQGMJICSA-N 449.460 0.376 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 95905924 YQOLNOUJVKQQLG-UHOSZYNNSA-N 432.502 0.454 0 1 ICAF COc1cc(-c2coc3c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(O)ccc3c2=O)ccc1O 59728144 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CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(N)=O 26481352 DSYCLCGBPCUTHX-WNHJNPCNSA-N 447.580 0.218 0 1 ICAF Nc1nc(NCCc2c[nH]c3ccccc23)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 26576228 LGIKGJSUINMKCW-ZIGSKRJUSA-N 425.449 0.156 0 1 ICAF COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)=N/C(=C/c1ccc(OC)cc1)C=2O 101761029 BSQMLNYPJVJKJJ-LDADJPATSA-N 447.447 0.580 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)O 587219234 JYSPZWCVBSJXAS-NKWVEPMBSA-N 449.208 0.908 0 1 ICAF Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H]([C@@H]2O)[C@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@]2(O)[C@@H]1O 2356403532 MQTIJAPMGXVCSM-UHRBYMCASA-N 436.457 0.098 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@@H](O)[C@H](O)[C@H]1O 2356483151 YFWMSXQNCPRTKO-UWSBPGRWSA-N 446.364 0.142 0 1 ICAF O=C(O)[C@H]1O[C@H](Oc2cc(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)[C@@H](O)[C@H](O)[C@H]1O 2356713432 IOJNOBYNWXBNBY-AGRFSFNASA-N 446.364 0.142 0 1 ICAF O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 95555027 YSXGYHSLWDFGDS-IDTAVKCVSA-N 449.788 0.563 0 1 ICAF Cc1cc(Br)cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c12 587219831 PBSQPSBBZKZPLS-UWVGGRQHSA-N 427.255 0.938 0 1 ICAF Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 1579952 FFNKBHOXODTCMK-AWEZNQCLSA-N 439.432 0.849 0 1 ICAF OC[C@H]1O[C@@H](Oc2cccc3ncn(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O 6745607 HYHCQLJRRRZCRH-DODNOZFWSA-N 442.468 0.393 0 1 ICAF CCOC(=O)CNC(=O)[C@H]1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 66074880 CGXORPGDJVUNJO-ADLMAVQZSA-N 433.452 0.945 0 1 ICAF COc1ccc(CNc2nc(SC)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 84708386 BELJKTDDLQQLGY-SCFUHWHPSA-N 433.490 0.780 0 1 ICAF CC(=O)O[C@@H]1O[C@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@@H]1O 238740327 ANCSMTDJGPZSRP-AUSUTTJNSA-N 430.409 0.453 0 1 ICAF Cc1c(Br)cnc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc12 587218075 GSFCPPCXFWJONC-BDAKNGLRSA-N 428.243 0.853 0 1 ICAF CN1[C@H]2CCN(Cc3ccc(C(=O)O)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCOCC1 2356835823 KUMVOFTVLDFALZ-DYXWJJEUSA-N 444.532 0.397 0 1 ICAF CCN(CC)CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)N(CN(CC)CC)C(=O)[C@@H]5[C@@H]34)[C@H]2C1=O 169318516 MWYILWLIWSFDQH-KKVUZGIASA-N 442.560 0.849 0 1 ICAF COCC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1-c1cccc(CN2CCCC2)c1 2356856012 RVQKGNVHRISDTP-JYBIWHBTSA-N 428.493 0.406 0 1 ICAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1 4349802 MGJLSBDCWOSMHL-AOIWZFSPSA-N 430.409 0.647 0 1 ICAF C#CCO[C@@H]1CCN(C(=O)c2cccn2C)[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1 25177891 LOSKWCJGMOVWPR-SVFBPWRDSA-N 436.512 0.861 0 1 ICAF biogenic Nc1nc(O)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2n1 26146544 CPXNAWWJUOPIJB-LBPRGKRZSA-N 428.405 0.906 0 1 ICAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O 59587052 OLZHEVHFBFCEBB-MJCUULBUSA-N 448.380 0.058 0 1 ICAF biogenic,in-vitro CCOCCC(=O)Nc1c2n(c(=O)n(CC(=O)OC)c1=O)C[C@H](Cc1ccccc1)N2 82205558 GFCKZTAIBJIGTP-HNNXBMFYSA-N 430.461 0.585 0 1 ICAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO 95676898 BMWSYQFQMBOYKL-SOLBZPMBSA-N 441.550 0.046 0 1 ICAF C/C(NCc1cnc(C)nc1N)=C(/S)[C@H](O)CO[P@](=O)(O)OP(=O)(O)O 103539480 XHCFSNVIKLFNIT-WPVMNKCKSA-N 430.316 0.205 0 1 ICAF in-vitro C[C@@H]1OC(=O)c2c(O)cc(NC[C@H](O)CO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 145886036 PDMAFXNVMCEWOP-ULYGCGFSSA-N 435.473 0.603 0 1 ICAF COc1cc(O)cc2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c12 238773843 XBLGUPVQHSFIBP-RECXWPGBSA-N 446.408 0.353 0 1 ICAF CC[C@H](COC)Nc1nc(N2CC[C@@H](NC(=O)C(N)=O)C2)nc2cc(OC)c(OC)cc12 299881186 NOLIZNYOCPNHCR-CHWSQXEVSA-N 446.508 0.664 0 1 ICAF CCOC(=O)[C@H](Cc1ccccc1)N[P@](=O)(O)COCCn1cnc(=N)nc1O 1772570767 GWTSCWAOBVRMEV-AWEZNQCLSA-N 425.382 0.387 0 1 ICAF O=C(CN1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1)Nc1n[nH]c2ncccc12 1857545866 KPEOGOPVKUTIJQ-UHFFFAOYSA-N 434.464 0.424 0 1 ICAF CC(C)C[C@H](NC(=O)C1=C[C@H](Oc2ccc(-n3ccnc3)cc2)[C@H](O)[C@@H](O)C1)C(N)=O 2356307797 SQSVDAUGDMUPFF-LWYYNNOASA-N 428.489 0.688 0 1 ICAF COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c3c1-c1ccccc1C[C@H]3NCC2 2356520532 PPZMUQMLULQLGP-PXVRCMFBSA-N 429.469 0.284 0 1 ICAF CCCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 13589081 RBKABLKVVZZNFQ-AJKMGBEJSA-N 436.469 0.173 0 1 ICAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(N)=O 28455708 XLVQVCOZHAPLOB-LPTQZCDUSA-N 438.528 0.822 0 1 ICAF O=C(N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO)c1ccc2c(c1)OCO2 95677312 OAEJMSHQDKFBTQ-CLCXKQKWSA-N 428.445 0.664 0 1 ICAF O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(NCc4ccco4)nc32)C[C@@H]1O 263620347 DBFJIGOYTNZKTK-HBNTYKKESA-N 427.310 0.495 0 1 ICAF in-vitro COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 2356449797 YLOZPZMPWNUOJV-AHJHQAMKSA-N 446.408 0.353 0 1 ICAF O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3C[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c21 2356650624 LUASJEGCEVFBHI-MJIJFUNYSA-N 432.425 0.647 0 1 ICAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NCC2CCC2)c(N)c1=O 13489228 OELZFXTXLBIKDS-UHFFFAOYSA-N 448.549 0.419 0 1 ICAF N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2c1CCCC2)C(=O)N1CCOCC1 27987555 PUVHXBJKQAEFFW-KRWDZBQOSA-N 437.566 0.334 0 1 ICAF COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 95907884 IZDDEQQHNYWURQ-FHWLQOOXSA-N 427.461 0.998 0 1 ICAF O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95907943 UEFYVKPABFDPGA-OPYAIIAOSA-N 439.468 0.860 0 1 ICAF O=C1C[C@@H](c2ccc(O)cc2)Oc2c(O)ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c21 95921661 BRFXJNCXMFMXSV-HFWSABIQSA-N 448.380 0.075 0 1 ICAF O=P(O)(O)CCOC[C@H](COCP(=O)(O)O)Cn1ccc2c(O)ncnc21 1772602780 YYVBQMVVRKHCBW-SNVBAGLBSA-N 425.271 0.099 0 1 ICAF O=C(C[C@H](O)CCc1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356403204 CABXUTKOESVLFT-QFHQZCAOSA-N 432.469 0.432 0 1 ICAF N[C@@H](CCC(=O)N[C@H](CSCc1ccccc1Cl)C(=O)NCC(=O)O)C(=O)O 4962331 WRQZSOXIJFFAQY-QWHCGFSZSA-N 431.898 0.451 0 1 ICAF Cc1c[n+](C)ccc1N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12 27523554 DIEZUPKXWHTJAJ-IUODEOHRSA-O 434.527 0.170 0 1 ICAF CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 39831489 FBHBVXUBTYVCRU-BZSNNMDCSA-N 431.493 0.328 0 1 ICAF COCCn1c(N[C@@H](COC)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C 84671527 PPRUEGWMLIMYPM-AWEZNQCLSA-N 447.492 0.897 0 1 ICAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 261193006 ZWOLULVBRWRIAN-AXGBLAMUSA-N 443.573 0.988 0 1 ICAF CC(=O)OC[C@H]1O[C@H](OCCCCCCO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 31897588 YMQPDZJLWURWGM-SLHNCBLASA-N 448.465 0.639 0 1 ICAF Nc1ncnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1 40488529 KKQRUORTZPUJJP-WFLGSWMJSA-N 449.265 0.220 0 1 ICAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1 59727999 MGJLSBDCWOSMHL-GLOJMNGXSA-N 430.409 0.647 0 1 ICAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)c2ccccc2)[C@@H](O)[C@H]1O 95556220 LISRMVGDHJMLKQ-KHTYJDQRSA-N 444.517 0.581 0 1 ICAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 95887286 WAKYUTRBASZCGN-QBYUYEEZSA-N 429.491 0.556 0 1 ICAF COc1ccc([C@H]2Cc3cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)O2)cc1 95915116 CQQWKLDNRLSJJV-NEPPRBGKSA-N 448.424 0.034 0 1 ICAF biogenic,in-vitro Cn1nnnc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5CC[C@H]45)[C@H]3C2=O)CC1 169365773 MQRACMAOAZHKAG-VUQDICHWSA-N 425.537 0.556 0 1 ICAF COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@](O)([C@H]2CN2)CC(=O)[C@]31O 238737854 UYHQCZYRKRLVIT-MCHUUEBISA-N 445.424 0.430 0 1 ICAF C=CC(=O)N1CCC[C@@H](n2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)C1 1857560456 OSPBHLWSQHFCKU-CQSZACIVSA-N 437.508 0.995 0 1 ICAF CC(C)=CCc1cc2c3c(c1)N(C)C(=O)[C@]31O[C@]3(O)[C@@H](O)C(=O)N4C(C)(C)[C@H](C2)[C@H]1[C@@]43O 1857584420 VOJNLRRQHGBEKI-GJGFKORFSA-N 440.496 0.558 0 1 ICAF CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@@H](CNS(=O)(=O)c3ccccc3)[C@@H]2O)cc1 2356337238 SVVMFTXVUYUDQL-CEXWTWQISA-N 440.543 0.287 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356399134 NKRGFKAFZUDVES-XLIFZOOWSA-N 446.364 0.142 0 1 ICAF COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C(=O)[C@@H]2O)cc1 14728225 KDOAIGQCYMINEB-DCJOVJJUSA-N 448.424 0.284 0 1 ICAF endogenous,in-man Cc1c(C(=O)NCCN2CCOCC2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12 20115845 FTDURFASQLOFAM-UHFFFAOYSA-N 437.518 0.824 0 1 ICAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)Cc4cccs4)[C@H]3C(=O)N2C1)C1CCC1 25173005 QDGGUSJYDLSBPC-GFOCRRMGSA-N 430.530 0.276 0 1 ICAF biogenic COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 35024718 OZBAVEKZGSOMOJ-NBYDKTAJSA-N 446.408 0.353 0 1 ICAF in-man O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@H](CO)O1 95675892 RBLWVJQIFCDULU-ZCNNSNEGSA-N 425.570 0.820 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 95678010 ZAZOOTZCNDNOOW-WDSOQIARSA-N 427.567 0.640 0 1 ICAF Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)C3CCCC3)O2)c1 95886995 FKGLBMYUGFJIMO-XSDIEEQYSA-N 448.564 0.795 0 1 ICAF O=c1cc(-c2ccccc2)oc2cc(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12 2356497027 WTYYPLMAODUDGW-LDKPGMBASA-N 432.381 0.050 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](CO)O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H]1O 14503598 TXIKDCCKEBXQGU-UTJYYHKHSA-N 446.452 0.721 0 1 ICAF endogenous,in-man CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O 96901334 BXGDBGZIXPLOEM-MOROJQBDSA-N 432.868 0.765 0 1 ICAF CN1[C@H]2CCN(Cc3ccc(F)cc3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCC(O)CC1 2356311969 OCJKCSBVNZBMHE-CBQOVEMMSA-N 432.540 0.962 0 1 ICAF CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H]1O 2356475841 SCKFORCLFKGWPJ-KMOGAPSGSA-N 430.494 0.877 0 1 ICAF O=c1cc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)oc2cc(O)cc(O)c12 2356509068 AZRVQJNRDWOJQR-KPACCLEDSA-N 432.381 0.050 0 1 ICAF CC[C@H](C)[C@@H]1NC(=O)[C@H]2CC[C@H]3O[C@H]4CC[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N32)N4C1=O 2356719410 XITLRNMYNJUDBJ-VZRUXMCCSA-N 434.537 0.726 0 1 ICAF CCOc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13649449 RJQWYWWAUXUROK-SQDDPSDBSA-N 427.461 0.936 0 1 ICAF O=c1cc(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2)oc2cc(O)cc(O)c12 43012967 ICLVCWSZHUZEFT-MYGYKHERSA-N 432.381 0.050 0 1 ICAF in-man Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(F)Cl 1772602443 FSXMQHVSEQZQDJ-YRKGHMEHSA-N 428.589 0.773 0 1 ICAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(N)=O)C(C)C 1857589029 ZYASOLPGEWWBFJ-ZNMIVQPWSA-N 440.541 0.722 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4Cc5ccccc5C4)[C@@H](O)[C@@H]3O2)cn1 2356293864 LJDPDTYKENNFMQ-ZYSLNFODSA-N 426.517 0.469 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@@H](O)[C@H]2O1 2356356805 NJRLPVWYNTYVGX-JCEKIRTPSA-N 428.480 0.880 0 1 ICAF Nc1nc(Cl)nc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O 13805500 DMSCJQBSYSNKST-UHFFFAOYSA-N 431.666 0.287 0 1 ICAF COC(=O)[C@H](C)NC(=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)c1cccs1 25429128 QDQZQAHWAYCAJT-ZFWWWQNUSA-N 436.534 0.078 0 1 ICAF biogenic CCCCC[C@@H](C)SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCc1nnn[nH]1 29341053 QTJGTFTYRMDYHG-JHJVBQTASA-N 429.547 0.195 0 1 ICAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 59736418 QLZMOQILAYMPIF-AOIWZFSPSA-N 446.408 0.353 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@H]1O 257500776 ODOVSOIHEQVVMZ-YMQJVWOCSA-N 432.425 0.328 0 1 ICAF endogenous,in-man C=CN1CC[C@H]([C@@]2(c3cnccn3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)C1=O 963225595 VOOGTTMLFQBIPY-BLVATGICSA-N 433.472 0.193 0 1 ICAF NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)C[C@@H]1O 1772584995 NLFREWBIHTXARD-QKPAOTATSA-N 446.489 0.794 0 1 ICAF CN1C(=O)[C@@H](N2CCc3cn(C[C@H]4CCS(=O)(=O)C4)nc3C2=O)COc2ccccc21 1772586061 MEJYZTNAPIUYHG-PBHICJAKSA-N 444.513 0.740 0 1 ICAF COC[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@@H](OC)[C@@H]1OC)[C@@H](OC)[C@@H](C)OC 2356638239 WNVDAUIISWMCOT-AUGBYWSUSA-N 440.530 0.499 0 1 ICAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 14813894 MPTFDTWDAMXZDG-MGNXDGSBSA-N 432.381 0.698 0 1 ICAF biogenic CC(=O)OC[C@@H]1C[C@@H](n2cc(I)c(O)nc2=O)C[C@H]1OC(C)=O 299807723 HGMGCNDUOVUOLD-HOSYDEDBSA-N 436.202 0.999 0 1 ICAF COC(=O)c1cc(Cl)c2[nH]c(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc2c1 587220172 QFXUHKVNZVLPRJ-VHSXEESVSA-N 426.813 0.307 0 1 ICAF CS[C@]12CC3=CC=C[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](O)[C@@H]3N1C2=O 13368921 AVDUYOJPBSBNCQ-IJPWUHMPSA-N 434.539 0.966 0 1 ICAF biogenic COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(S(N)(=O)=O)c3[nH]2)[C@H](C)O)cc1 586935739 MVHGOADNWWWQCW-ZUZCIYMTSA-N 440.503 0.619 0 1 ICAF Cc1c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857579070 XGJGGTABBFTIFT-UHFFFAOYSA-N 433.354 0.783 0 1 ICAF O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccc(F)cc1)C(=O)O)C(=O)O 1857764958 ZCBCSGACSCSXNO-KBPBESRZSA-N 441.412 0.683 0 1 ICAF CC(=O)O[C@@H]1[C@H]2[C@](C)([C@@H](O)CC[C@@]2(C)O)[C@H](O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@@]21O 2356650951 XKQLUUAHCWUFFQ-FJZQTOJOSA-N 426.506 0.840 0 1 ICAF CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O 38281040 LRLGTRVNQMXETN-YRGUDCOPSA-N 440.526 0.193 0 1 ICAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 95886894 AGSXXICWYLXCJA-JSXRDJHFSA-N 447.532 0.650 0 1 ICAF Cn1cnc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 95904217 AIMGMISINAFKRU-YESZJQIVSA-N 426.539 0.470 0 1 ICAF O=c1cccc2n1C[C@H]1C[C@H]2CN(CC(O)CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1 101680088 ADWHPDRLWYVEDI-JKIHBJOUSA-N 436.556 0.909 0 1 ICAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 169336751 ZWOLULVBRWRIAN-DAUOMPHXSA-N 443.573 0.988 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NC3CCCCC3)[C@@H](O)[C@H]2O1 2356304800 FRSPTPBCLDNCAM-GPEJODLCSA-N 435.525 0.344 0 1 ICAF CC(C=C[C@@]1(O)C(C)(C)CCC[C@]1(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC(=O)O 2356601488 XEIDZCMZSFQPCS-QIXDPTGESA-N 430.494 0.090 0 1 ICAF CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)CC1 9743464 KQRRRSUIXCNARG-UHFFFAOYSA-N 429.525 0.610 0 3 ICAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3O)oc2c1 59729830 KDNHFIDMSOTHOV-WFMNFSIZSA-N 446.408 0.353 0 1 ICAF NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@@H]3CCc4ccccc43)ncn2)[C@H](O)[C@@H]1O 114582454 RUHJKRPGNBYWRN-RVTLPWGWSA-N 435.506 0.318 0 1 ICAF CNc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CSC)[C@@H](O)[C@H]1O 1772610804 XMXLLWKYBLLAQS-IOSLPCCCSA-N 437.263 0.455 0 1 ICAF CC(=O)NC[C@H]1CN(c2cc(F)c(C3=CCN(C(=O)[C@@H](O)CO)CC3)c(F)c2)C(=O)O1 1911575516 VYJYRMHEMQQZNA-YOEHRIQHSA-N 439.415 0.395 0 1 ICAF Nc1nc(-c2cnn(CC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13818981 BWUDUNHQQNVAHC-KHTYJDQRSA-N 429.481 0.464 0 1 ICAF COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14719010 ABRULANJVVJLFI-CBJWALPMSA-N 446.408 0.395 0 1 ICAF NC1=NC(=O)N=C(N)C1[C@@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 49678485 ZLUQZDICDSPQNC-CQSZACIVSA-N 434.499 0.767 0 1 ICAF CN1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc13 59096189 YQAUTKINOXBFCA-GVQGKPHESA-N 433.501 0.646 0 1 ICAF in-man Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 95905931 YQOLNOUJVKQQLG-QXAKKESOSA-N 432.502 0.454 0 1 ICAF CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2 98209406 OQCPPROGRWYIDC-INIZCTEOSA-N 446.393 0.077 0 1 ICAF in-vitro CC1=C(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[C@@H]2C(=O)NC(N)=N[C@@H]2N1 100712940 OMHZMMMKMRPSKH-WHOFXGATSA-N 447.473 0.048 0 1 ICAF Cn1cncc1C(=O)CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F 210825664 YCPYTUJFJQFQNV-HUBLWGQQSA-N 438.410 0.978 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 238786164 ODOVSOIHEQVVMZ-BICKXTPRSA-N 432.425 0.328 0 1 ICAF CC(C)COC(=O)N[C@@H](CN)C(=O)Nc1ccc2nc(N3CCNCC3)nc(O)c2c1 653724622 QTPSIFSNODGQLH-INIZCTEOSA-N 431.497 0.393 0 1 ICAF Cn1c(=O)n(C)c(=O)n(C[C@@]2(c3ccc4c(c3)CCC4)NCCc3ccc(O)cc32)c1=O 963328746 IAZHLJINHIQMTD-DEOSSOPVSA-N 434.496 0.530 0 1 ICAF COc1ccc([C@H]2COc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3C2)c(O)c1 85931356 NJODPRHPJQYTHX-FLFKPFRWSA-N 434.441 0.298 0 1 ICAF in-man COCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccccc1OC 95796860 OZDDWWJHPBDWQF-QPAOKJHLSA-N 427.501 0.783 0 1 ICAF O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(OC(=O)CCO[N+](=O)[O-])cc1 1857650081 ARUZCDMXRQVPMH-UHFFFAOYSA-N 449.397 0.974 0 1 ICAF COCCCN=c1[nH]c(N2CC[C@H](NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2 1857651538 LXUJXOIOIUORBA-AWEZNQCLSA-N 442.476 0.479 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2ccc3c(=O)cc(-c4ccc(O)cc4)oc3c2O)[C@@H](O)[C@H](O)[C@H]1O 2356474874 GTDSSCNJWWPJHR-GOBLKYCHSA-N 446.364 0.142 0 1 ICAF COc1cc(C(=O)O)ccc1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356546644 PFBCWAXHYYPDIO-ATOXUGOLSA-N 434.397 0.437 0 1 ICAF CN1[C@H]2CCN(Cc3csnn3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccnc1 2356825070 HBNJEHXFJNJLBH-ZIFCJYIRSA-N 429.550 0.403 0 1 ICAF C[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)[C@H](O)[C@@H](O)[C@H]1O 59763302 SGIOAFBVWVUCQP-SYZCPAAKSA-N 432.381 0.783 0 1 ICAF COc1ccc(CNCCCCCCCN2C[C@@H](NC(C)=O)[C@@H](O)[C@@H](O)[C@H]2CO)cc1 62260427 AJNRULZAINFHHV-ODAXIHTASA-N 437.581 0.638 0 1 ICAF CC(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@@H]12 95597081 OIZWVVIAOFODJX-INIZCTEOSA-N 428.420 0.657 0 1 ICAF CS(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 95886726 DLKNAQUYFWPPCM-YSTOQKLRSA-N 438.546 0.229 0 1 ICAF C=C1C(=O)N2c3ccccc3[C@]3(O)C[C@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@@H]23 2356807823 YEQPBHIVHBCYCF-XXXPQLKYSA-N 427.420 0.860 0 1 ICAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc2cnnn2CCCC1=O 61945482 IGJDKOMBBXSAPT-FUHIMQAGSA-N 444.536 0.970 0 3 ICAF CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O 12405942 SDGRGNLJHTUVQL-PFHKOEEOSA-N 447.839 0.489 0 1 ICAF CC(=O)OCOC(=O)N(C[C@H](O)COc1nsnc1N1CCOCC1)C(C)(C)C 26952203 ANSRIEKSLLWAIF-ZDUSSCGKSA-N 432.499 0.872 0 1 ICAF OC[C@@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@@H](O)[C@@H](O)[C@H]1O 59729417 VGSYCWGXBYZLLE-MZYNRMOQSA-N 446.408 0.204 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c12 59731501 ZFPMFULXUJZHFG-SDZDHKAXSA-N 432.381 0.050 0 1 ICAF O=c1c(O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 59771266 HSBPTANNLNRKFF-AGOBOLRFSA-N 434.353 0.100 0 1 ICAF OC[C@@H]1O[C@H](Oc2ccc(-c3[o+]c4cc(O)cc(O)c4cc3O)cc2O)[C@H](O)[C@H](O)[C@@H]1O 86047085 CSNMEDJMOXSNRZ-MERXZDIISA-O 449.388 0.382 0 1 ICAF in-man CCN1C[C@@]2(CO)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@H](OC)[C@H]32)[C@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC 2356423256 SRLOJAMIILIMMJ-AKQCHTTDSA-N 437.577 0.646 0 1 ICAF COc1ccc(C(=O)N2CCN(C(=O)NC(C)C)C[C@@H]2C(=O)N[C@@H]2CCCNC2=O)cc1 25428117 YUYONZWQTQKRQG-QZTJIDSGSA-N 445.520 0.334 0 1 ICAF biogenic CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc2n(CC)c1=O 26011963 KXXRKZIKDIWNSN-UHFFFAOYSA-N 434.522 0.433 0 1 ICAF O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cccnc1 28378327 ODBUGWRTYJJAGU-KRWDZBQOSA-N 430.509 0.281 0 1 ICAF in-vivo CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)O 29550376 ORHAQVMEAYJVGV-ULQDDVLXSA-N 437.493 0.239 0 1 ICAF C[C@H]1O[C@@H](Oc2cc(-c3coc4cc(O)cc(O)c4c3=O)ccc2O)[C@@H](O)[C@@H](O)[C@H]1O 83923458 ICQLDHOIVGFXDK-YVXCWWJCSA-N 432.381 0.783 0 1 ICAF in-vitro O=Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C=C\c3ccc(O)cc3)[C@H](O)[C@H]2O)cc1 95913817 UUSUOYGDBHFQCH-NPHXAMHDSA-N 430.409 0.648 0 1 ICAF biogenic,in-vitro O=C(O)[C@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@@H]1O 238768103 JBFOLLJCGUCDQP-PWIGDYEPSA-N 446.364 0.142 0 1 ICAF COc1ccc(NC(=O)N[C@H]2C[C@H](C(=O)N(C)CC(N)=O)N(C(=O)CSC)C2)cc1 25169471 QOOGKLCRABQFLG-DZGCQCFKSA-N 437.522 0.093 0 1 ICAF biogenic C=CCNC(=O)N[C@@H]1C[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)N(C(=O)c2cccn2C)C1 25169780 WTFRTOORZQUZSG-OIISXLGYSA-N 433.509 0.407 0 1 ICAF biogenic CC(C)(C)[C@H](O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21 210631953 YCFWAQNOAHQLAE-VDNDLQMASA-N 427.505 0.648 0 1 ICAF O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12 238741903 QRHCIYHBZQNJAS-JEOGCQQLSA-N 434.353 0.100 0 1 ICAF Cc1c(O)ccc2c1CCc1c(C)c(O)cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1-2 238755992 KRGULNBXGBTCIR-DODNOZFWSA-N 432.469 0.797 0 1 ICAF CN1CC[C@]23CCCC[C@H]2[C@@H]1Cc1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc13 2356312418 YQAUTKINOXBFCA-RLJXTOLESA-N 433.501 0.646 0 1 ICAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1 59728004 MGJLSBDCWOSMHL-WHCFWRGISA-N 430.409 0.647 0 1 ICAF Cc1cc(Br)c2[nH]c(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc2c1 587219914 PXMWPJBVMZFERC-VHSXEESVSA-N 427.255 0.938 0 1 ICAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cccnc2[nH]1 587221360 FHWJTNYUIBTCBP-IGCXYCKISA-N 445.524 0.451 0 1 ICAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 95886807 MKXMJROONZPKJP-LNRXMEIDSA-N 445.560 0.529 0 1 ICAF CN1C(=O)[C@]2(O)c3c([nH]c4ccc(Cl)cc34)[C@]3(O)C(=O)c4ccccc4N3[C@]2(O)C1=O 205755328 DVSNOCJHTJXNRI-HKBOAZHASA-N 439.811 0.558 0 1 ICAF COc1ccc(-c2coc3c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)ccc3c2=O)cc1 2356649426 MERHVPYVJWORNT-SUQDKLLUSA-N 446.408 0.353 0 1 ICAF COc1ccccc1N1CCN([C@@H]2[C@H](CNCc3ccccn3)O[C@H](CO)[C@H]2O)CC1 2356830054 JDROPVIAJFUALG-WBADGQHESA-N 428.533 0.491 0 1 ICAF O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1 71316949 UAVDUKDOQBEXDY-NMFUWQPSSA-N 430.375 0.264 0 1 ICAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 95676663 XDZGUUVZSOVFIF-IHPCNDPISA-N 449.529 0.984 0 1 ICAF COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 95889781 ABRULANJVVJLFI-JUTVBYGBSA-N 446.408 0.395 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 137727407 APEWWGUQMHOMDD-UUEPMHOOSA-N 446.408 0.319 0 1 ICAF NC(=O)CC[C@@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O 169333711 AOHMAAHPRUGKQI-MRXNPFEDSA-N 437.460 0.855 0 1 ICAF C[C@H]1O[C@@H](Oc2ccc(/C=C\C(=O)OC[C@@H]3CCN4CCC[C@H]34)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 238782330 NZLSLVIWDCNZHH-MQQPDXNASA-N 433.501 0.934 0 1 ICAF COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1C(=O)CCc1ccccc1 2356713615 NFKBMTWXVZVNGD-KMKNWIINSA-N 434.441 0.395 0 1 ICAF O=C(O)COc1cc(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)c1 26578018 BNUZSVYMVLGJGL-UHFFFAOYSA-N 448.453 0.933 0 1 ICAF N=C(N)NCCC[C@H](NC(=O)c1ccc2ccccc2c1O)C(=O)N1CCC[C@@H]1C(N)=O 27301672 SKYWIMYOGAWOMB-DLBZAZTESA-N 440.504 0.383 0 1 ICAF COc1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(O)c2c1O[C@@H](c1ccccc1)CC2=O 36374612 BZGHUZGALXIEBL-ITSKIIOESA-N 448.424 0.286 0 1 ICAF COCc1c(CCC(=O)NCCN2CCOCC2)c(=O)oc2c(C=O)c(O)c(OC)cc12 167719463 YBPCAZHPECLWRO-UHFFFAOYSA-N 448.472 0.847 0 1 ICAF C[C@@H]1O[C@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@H](O)[C@H]1O 238762454 BEUCMLJKFOWDNP-GDWZDCDYSA-N 432.381 0.783 0 1 ICAF N[C@@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587223505 WMCLYLIZIBLWDW-BQBZGAKWSA-N 449.208 0.908 0 1 ICAF COc1cc2c(cc1O)-c1ccc(O)cc1CC=C2CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356566408 GVZQVMBNNFDNLK-LILXYRQWSA-N 446.452 0.529 0 1 ICAF COc1cc(OC)cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)c2ccccc2)c1 38210416 CCGODXURPZCVAL-RPJGENGRSA-N 436.457 0.295 0 1 ICAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N(CC(=O)O)CC(=O)O 144356698 GTJNXXKNXAEKAD-NSHDSACASA-N 431.401 0.959 0 1 ICAF C[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O 238737974 SOSLMHZOJATCCP-FPRKOELSSA-N 432.381 0.783 0 1 ICAF COC[C@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]1OC)[C@H](OC)[C@@H](OC)[C@H](C)OC 238748744 VKWDJADSJMXCGM-RCBHOKOLSA-N 440.530 0.499 0 1 ICAF CO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O 254134672 XHMJNSRBDLWZJG-RMTQGBGSSA-N 428.437 0.339 0 1 ICAF COC[C@@H]1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC 255259342 PJMGRTQORMIETN-IKQLFYNTSA-N 426.506 0.055 0 1 ICAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 587872028 HFUHUIXHMFYPNE-DQEVTTJGSA-N 432.408 0.245 0 1 ICAF 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MIPUQHSQWFNHOI-HFSMHLIXSA-N 426.521 0.820 0 1 ICAF C[C@]12C[C@H](O)[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 2356659503 GSBUBLDCVNYOBX-ASNWNXLCSA-N 448.512 0.477 0 1 ICAF O=C(NCc1cccs1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61926013 HIIOXNPCFBTJDZ-UVLCOCDESA-N 436.511 0.803 0 3 ICAF CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2n(CC)c1=O 26016280 HRBCNAKVTJLGFP-UHFFFAOYSA-N 433.490 0.614 0 1 ICAF 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)NC1(CO)CCCC1 27564505 RMMZCYGOCOMROJ-HJZSGPQBSA-N 437.489 0.423 0 1 ICAF COc1ccc2c(c1)CCC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271848 BXOVOPVQYZMELM-HLWBMUKBSA-N 427.461 0.936 0 1 ICAF CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(cccc4=O)[C@H]3N2Cc2ccccc2F)CC1 95881236 HWWLJIDEVUHNCP-FJDVCKPCSA-N 440.519 0.925 0 1 ICAF O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCc1ccncc1 95907142 HBIUCUBWOVDNOY-YSIASYRMSA-N 449.504 0.933 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12 238780780 HIWJJOYYZFELEZ-ZHWWATJMSA-N 432.381 0.092 0 1 ICAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 587794046 SNJSSFFZEGVMBO-CSFBTNQNSA-N 444.301 0.857 0 1 ICAF O=C1[C@@H]2Cc3nc[nH]c3[C@]3(CCCS(=O)(=O)c4ccccc43)N2C(=O)[C@@H]2CCCN12 963213317 HIGRHGRTSLTJEJ-CKJXQJPGSA-N 426.498 0.979 0 1 ICAF CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CO)CCCO)cc1 1653970 JDUUTIHWTHNTIA-ZDUSSCGKSA-N 426.481 0.084 0 1 ICAF O=c1c(O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12 14645074 HSBPTANNLNRKFF-JUOLXZIFSA-N 434.353 0.100 0 1 ICAF biogenic COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15062978 KEEWIHDTSNESJZ-UWNDKRMDSA-N 448.424 0.286 0 1 ICAF endogenous,in-man COc1cc(OC)cc([C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)c2ccccc2)c1 38210413 CCGODXURPZCVAL-CJJLBDBPSA-N 436.457 0.295 0 1 ICAF O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccco1 13521398 DYCGNWQNCQYRMX-UHFFFAOYSA-N 435.458 0.342 0 3 ICAF C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 61948344 RBRIDSDENRPBEF-FCLICNRPSA-N 426.510 0.847 0 3 ICAF O=C(CN1CC=CC[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)O[C@@H]1O 28713428 DOODRBLVSRYGPT-RXSFTSLZSA-N 443.481 0.538 0 1 ICAF CC(C)(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O 36418584 RGQDCOOFCFXCEU-UOYPZJKHSA-N 440.526 0.191 0 1 ICAF CN1CCc2cc(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2[C@@H]1Cc1ccc(O)cc1 59586347 HWKIERCNYOLMLM-CMYXFABPSA-N 447.484 0.048 0 1 ICAF biogenic,in-vitro OC[C@H]1O[C@@H](Cc2cn(Cc3cc4ccc(Cl)cc4s3)nn2)[C@H](O)[C@@H](O)[C@@H]1O 73239811 XHVZINMGPRQLKG-KVDVXYDOSA-N 425.894 0.579 0 1 ICAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(N)=O)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101011948 HMJIPPQTLJLPNE-VGSWGCGISA-N 441.440 0.675 0 1 ICAF O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12 238745995 BBPVLQOHFINNBJ-KBBVGDAESA-N 432.381 0.050 0 1 ICAF COc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CN)nn2)CC1 2356813375 CGDCHQJBAUHSHN-DFQSSKMNSA-N 439.564 0.805 0 1 ICAF O=C(CN1CCc2onc(-c3cccc(-n4cc(CO)nn4)c3)c2C1=O)N1CCOCC1 203474367 MLZXYOLAKZIDNW-UHFFFAOYSA-N 438.444 0.272 0 3 ICAF CCOc1cc(-c2cccc(F)c2)nn1[C@H]1C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 587873435 ZMQNFSFJMJCLNX-CSFFLVESSA-N 434.424 0.564 0 1 ICAF NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Cl 1857543446 KZUKWKADTYXYMJ-UHFFFAOYSA-N 432.907 0.683 0 1 ICAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356530594 GQKXMYMGKNYWJQ-NWCWSAAOSA-N 426.462 0.717 0 1 ICAF CN1[C@H]2CCN(Cc3ccc(CO)o3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccnc1 2356873881 YJVACPDFJGKIBU-PIPMEXSNSA-N 441.532 0.637 0 1 ICAF COc1cccc(NC(=O)N[C@H]2CCN(C(=O)C=C(C)C)[C@H]2C(=O)N(C)CC(N)=O)c1 25171194 LBHZZLHQMFXCNR-QFBILLFUSA-N 431.493 0.696 0 1 ICAF biogenic CC(C)C[C@@H]1C(=O)N([C@@H](CO)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473197862 HYKYFFBBNAARQD-XSLAGTTESA-N 432.473 0.943 0 1 ICAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cnccc2[nH]1 587226855 VCDAPPCNNSZZRA-AHIWAGSCSA-N 445.524 0.451 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2[C@H](O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2356662521 UFOCTKNZJHJCHL-FAKBJMSESA-N 436.413 0.183 0 1 ICAF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O 4099059 XKHMCCFBVQTJKS-UFYCRDLUSA-N 448.564 0.987 0 1 ICAF in-vitro C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2cccnc2)C1=O 13756005 HELMSFHHTWXVDN-YCRPNKLZSA-N 438.444 0.465 0 1 ICAF COc1ccc([C@@H]2Oc3cc(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3C(=O)[C@@H]2O)cc1 14728226 KDOAIGQCYMINEB-MLZYOPFMSA-N 448.424 0.284 0 1 ICAF endogenous,in-man CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@](C)(O)[C@@H]1O 29040309 ZGQWTKXFYWFENM-VYIFLUPWSA-N 436.469 0.173 0 1 ICAF CCN(C)[C@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@@H](NC(=O)[C@H](N)CC(=O)O)CC[C@@]12O 40655713 BRBDWXCORXFEEL-VHOJGNSMSA-N 433.505 0.099 0 1 ICAF CC(=O)Oc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@@H]2[C@@H]1N2C(C)=O 100085226 FBXPCVIKIBWXAE-JYJWJFKISA-N 447.400 0.227 0 1 ICAF in-vitro CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1c(S)nc2c(N)ncnc21 169345326 FDKWWUROZHBTPN-ZRFIDHNTSA-N 431.367 0.822 0 1 ICAF C[C@@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@@H](O)[C@@H](O)[C@@H]1O 169717614 RTCDNZWWJOWUPJ-XCVSKMSXSA-N 431.485 0.050 0 1 ICAF N[C@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587223509 WMCLYLIZIBLWDW-RQJHMYQMSA-N 449.208 0.908 0 1 ICAF O=C1CCCN1CCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(CC3CCCCC3)C2)C1=O 2356298451 CZULRWOXJMJINY-RTBURBONSA-N 432.565 0.438 0 1 ICAF O=C1NCc2nc3ccccc3c(=O)n2[C@@H]1C[C@@]1(O)c2ccccc2N2C(=O)C3(CC3)N[C@H]21 2356334327 DNBXNSJGLBAFPT-NYQDVAGCSA-N 443.463 0.654 0 1 ICAF COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O 146807538 HRYLWBLBVPVIJG-XIKSMUEASA-N 438.385 0.122 0 1 ICAF COc1cc(O)c2c(c1)O[C@H](c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2=O 238765957 MSNZOIOBTIHJTL-ZJHVPRRPSA-N 448.424 0.286 0 1 ICAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@@H](OC)[C@H]23)[C@@H]14 255281550 XRARAKHBJHWUHW-YXQJRNGSSA-N 437.577 0.502 0 1 ICAF O=C(O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O 15957089 DVQOFFVZEQIKCM-QZTJIDSGSA-N 436.424 0.517 0 1 ICAF biogenic O=C(N1CCOCC1)N1CCN2C(=O)[C@@H]3C[C@@H](SCc4ccco4)CN3C(=O)[C@@H]2C1 25418402 XPEOMOBHZNBNKS-IKGGRYGDSA-N 434.518 0.461 0 1 ICAF biogenic O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(C(F)(F)F)ns2)CC1 29130373 XJVSLJYGEVCAOP-RYUDHWBXSA-N 432.472 0.806 0 1 ICAF CC(=O)NCCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82141431 DHQCZYLKETWKCH-OAHLLOKOSA-N 428.468 0.850 0 1 ICAF N=C(N)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 95562588 LOWYQYUPKIFVHK-MOPGFXCFSA-N 438.532 0.190 0 1 ICAF CCN1C=C(C(=O)O)[C@]2(NCCc3nc4ccccn4c32)c2cnc(N3CCNCC3)nc21 962986230 RKHCGGPMROZLJG-HSZRJFAPSA-N 446.515 0.732 0 1 ICAF O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@H](O)[C@H](Oc2ccccc2CO)O[C@H](CO)[C@@H]1O 2356473971 WUWZSWSJVZOVTA-WHCFWRGISA-N 432.425 0.328 0 1 ICAF O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 2356600402 KPYVXBCXFKYWPU-ZQWSPBRHSA-N 432.381 0.370 0 1 ICAF O=C(O)[C@H]1O[C@H](Oc2ccc([C]3C=Cc4c(O)cc(O)cc4O3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356828969 JEBAKVYFEAGKJE-AGRFSFNASA-N 447.372 0.060 0 1 ICAF COCC(=O)NC[C@@H]1O[C@H](Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)[C@@H](O)[C@H]1O 2356836949 LFJVASDCSUIBEK-KOZAUXTDSA-N 447.366 0.430 0 1 ICAF C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccncc1 61946155 IGJDKOMBBXSAPT-MBOZVWFJSA-N 444.536 0.970 0 3 ICAF COc1cc(SC)ccc1C(=O)N[C@@H]1CCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H]2C1 25202143 DQBMZIOMHKOLLH-BYCMXARLSA-N 435.502 0.870 0 1 ICAF biogenic CC(=O)Cc1cc2cccc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c2c(O)c1C(C)=O 83923440 DBOYOVGKDXGSHO-CWVBCOCOSA-N 434.397 0.151 0 1 ICAF in-vitro C[C@@H](N1CCn2nnc(C(=O)N(C)C)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339807 JDIKEITZRYIOJW-ZUOKHONESA-N 446.462 0.642 0 1 ICAF CC1=NC(=S)N[C@H](c2cccc(O)c2)[C@@H]1C(=O)OCCOCCOCCOCCO 169720088 WYXPBXIOQPDPEP-QZTJIDSGSA-N 440.518 0.984 0 1 ICAF CC(C)C[C@H](O[C@H]1O[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O 2356408264 ZDXQXZRRNATKJX-JBHGGXTISA-N 440.445 0.272 0 1 ICAF COC(=O)N1c2ccccc2[C@]23CCN4CC[C@H](O)[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5O)[C@@H]43 2356545300 IICJDWBFZMYHKV-QUJPRDJCSA-N 444.484 0.147 0 1 ICAF COC(=O)[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CSC)CCN1C(=O)CCC(=O)O)C(C)C 25204366 QYAMESKSGMTYBU-OGHNNQOOSA-N 445.538 0.004 0 1 ICAF biogenic Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 48998589 SJMVCDOAQMYAKZ-JWWIWJDOSA-N 429.477 0.812 0 1 ICAF C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@H](C)CC)[C@@H]1O 137593569 AYEJNUCPRPFJIX-QGPHCWLESA-N 430.494 0.877 0 1 ICAF biogenic Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 254073939 ATCVFVUEODILGB-PGVBMLAISA-N 447.451 0.714 0 1 ICAF O=C(N[C@@H]1C[C@@H](C(F)(F)F)CNC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O 618014637 NZZDMDRUJHLMNH-ZWNOBZJWSA-N 435.424 0.974 0 1 ICAF COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2 2356520188 DMFFMULFLNQOHZ-GSWMTJLISA-N 443.496 0.626 0 1 ICAF C[C@]12C[C@H](O)[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@@]12O 2356659504 GSBUBLDCVNYOBX-FPUUYKFWSA-N 448.512 0.477 0 1 ICAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NCC2CC2)c(N)c1=O 13489227 HSCBDDXIIWYLQX-UHFFFAOYSA-N 434.522 0.029 0 1 ICAF OC[C@H]1O[C@@H](n2cnc3c(NC[C@@]4(O)CCCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 13649551 OWHFOAHUKOQIKB-BTOULBCGSA-N 441.488 0.464 0 1 ICAF O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2ccccc2)CC1 13860424 AMNBWMSOISLXPV-UHFFFAOYSA-N 439.516 0.271 0 1 ICAF Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 48999562 LCDBQJZQQFLFGG-QUJKESNLSA-N 437.456 0.795 0 1 ICAF O=c1c(O)c(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 59762319 CCABFKLRHZCTBS-GOXGMXGVSA-N 432.381 0.092 0 1 ICAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1)N1CCOCC1 95885162 ZWWQGPHGYNVZKG-MOXWOTFGSA-N 448.516 0.774 0 1 ICAF C[C@@H](OC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1 2356632854 IPFQAUNKOWALJM-GIQZGVDNSA-N 432.425 0.932 0 1 ICAF OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356857851 SNGNSJWVINEVCL-ZWJPJJENSA-N 434.397 0.095 0 1 ICAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1 95905792 KECOIQLWSDUEEA-NJAFHUGGSA-N 438.481 0.509 0 1 ICAF CN(C)c1ccc(C(=O)NC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc43)[C@H](O)[C@@H]2O)cc1 2356815009 CNMXOXUIATYJFZ-DWQJTFDBSA-N 439.512 0.951 0 1 ICAF CC(C)Oc1ccc2ccccc2c1CNC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O 61935887 OKLBISPXGQAHSX-JPAWQOSXSA-N 441.488 0.726 0 3 ICAF O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O 16953315 RMIMRCQCZZIEDQ-PFRQMTDMSA-N 433.848 0.062 0 1 ICAF CNc1nc(C)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 28021617 PFVYXNYRQBWSTG-YIZRAAEISA-N 439.258 0.051 0 1 ICAF CC(=O)O[C@@H]1[C@@H]([C@H](O)CO)O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H]1OC(C)=O 66252359 DCCMHYVVDNYXNX-RDROLGDGSA-N 435.220 0.247 0 1 ICAF CCc1nc(N2C[C@@H]3[C@@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F 219509737 IDERUORRFCXPDI-KUHUBIRLSA-N 434.497 0.861 0 1 ICAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(S(N)(=O)=O)cccc2[nH]1 587181510 TUOPJZZSYMHJHB-UHFFFAOYSA-N 447.214 0.914 0 1 ICAF COc1cc2c(cc1OC[C@H](O)CN1CCN(C(=O)[C@@H]3CCCO3)CC1)CO[C@@H](C)C2=O 1857591686 VLIHKUZWZUNJAS-WDYCEAGBSA-N 448.516 0.860 0 1 ICAF 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COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(CC(C)(C)C)C3)C2=O)cc1 2356759657 LFRRZKMUHXJQCY-ROUUACIJSA-N 429.517 0.878 0 1 ICAF OC[C@@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O 59729400 VGSYCWGXBYZLLE-HIASYDKCSA-N 446.408 0.204 0 1 ICAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1 95894298 RADIWLHCISQWFE-GJYPPUQNSA-N 427.423 0.973 0 1 ICAF NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587140403 GMZZNOMTMIRGPF-UHFFFAOYSA-N 447.492 0.767 0 1 ICAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)N1 587790589 IOZMWUJFXXWPLT-MGMMCRJBSA-N 444.301 0.857 0 1 ICAF Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 13783908 WXXZYGGNHUPPNF-ZMZKGCHWSA-N 425.854 0.118 0 1 ICAF NC(=O)c1cn(C[C@H](O)CO)c(=O)cc1Nc1ccc(I)cc1F 28821869 RMEKMHWJIBLZQT-VIFPVBQESA-N 447.204 0.788 0 1 ICAF Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CO[C@@H]4[C@@H](NS(C)(=O)=O)CO[C@H]34)n2)cn1 1772581472 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COc1cc(O)c2c(=O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc2c1 14813667 PFVNBXDHPRPRLN-ZOOISWSASA-N 432.381 0.698 0 1 ICAF biogenic CCNc1ncnc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 29548841 VFEOMJBNUNVQAO-YIZRAAEISA-N 439.258 0.133 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)ccc1O 59733174 AIDCMCULKOAYOW-FBQDUUAQSA-N 448.380 0.403 0 1 ICAF biogenic O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1 95675895 RBLWVJQIFCDULU-UFYCRDLUSA-N 425.570 0.820 0 1 ICAF O=C1[C@@H]2[C@H]([C@@H]3C=C[C@H]2[C@H]2C[C@H]32)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 100668061 ZWOLULVBRWRIAN-SFUSBHMVSA-N 443.573 0.988 0 1 ICAF COC(=O)COc1c(OC)cccc1[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963225643 VTGGGPDIOYWYOT-YZVOILCLSA-N 440.456 0.817 0 1 ICAF CNCCNC(=N)N1C=C[C@H](CNC)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@H](O)C(C(=O)O)=C3C1 2356371434 ZLKLTONYPDNGSF-WRVXDTAKSA-N 431.581 0.963 0 1 ICAF CCCCCC[C@H](O)CCCCCCC=C[C@H](O)[C@H](O)[C@@H](O)[C@H](NNNC)C(=O)O 2356812336 COFNAZLKVHRKLH-HVTWWXFQSA-N 433.590 0.979 0 1 ICAF OC[C@H]1O[C@@H](n2cnc3c(NC45CCC(CC4)C5)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O 28817670 WIEQHMVCAWHWJC-HRXWTSITSA-N 427.465 0.368 0 1 ICAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc2cn(nn2)CCCC1=O 95818666 NSEOCVGIAYKUAZ-FUHIMQAGSA-N 444.536 0.970 0 1 ICAF N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(N)=O)C2CCCCC2)cc1 95920763 HGGAEWPXSYIPSZ-PKOBYXMFSA-N 428.537 0.212 0 1 ICAF in-vitro CN1CC[C@]23CC[C@H]1C[C@H]2CCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc13 100053969 PRSQSBUEJFWRDW-HCLQHNKOSA-N 433.501 0.646 0 1 ICAF N[C@@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587217103 AXQQCVLULUTXAH-NKWVEPMBSA-N 448.661 0.678 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c(O)c2[nH]1)C(=O)O 587221257 VTBAPXOAXIGUNX-CBAPKCEASA-N 429.227 0.335 0 1 ICAF O=C(NCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 58056255 WDPKHTAHXLXHJH-GOSISDBHSA-N 446.577 0.749 0 3 ICAF aggregator NCC[C@@H](O)C(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 11524784 GSIKORCYGHASIC-WMLDXEAASA-N 443.497 0.269 0 1 ICAF CCCCC[C@@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](C)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@](C)(CO)[C@@H]1O 14616794 WKMBZTIVAJAWBA-RUCMHWGOSA-N 436.542 0.150 0 1 ICAF endogenous,in-man CN(C)C(=O)C(=O)N(C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 45506403 IGPCYZSJTNKDBD-UHFFFAOYSA-N 441.419 0.520 0 1 ICAF C[C@@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@@H](O)[C@@H](O)[C@H]1O 59733408 BEUCMLJKFOWDNP-UXEATJFJSA-N 432.381 0.783 0 1 ICAF CC(=O)O[C@@H]1C[C@]23COC(=O)C2=CC[C@@H]2[C@@H]3[C@](C)(CC(=O)[C@]23C(=O)O[C@@H]2O[C@@H]23)[C@@]1(C)O 85844131 VSPWQYYVQCZYOG-PUCDXVDTSA-N 432.425 0.426 0 1 ICAF biogenic Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccnc2)n1 95563184 UXAIVDRJTIGEDL-OALUTQOASA-N 427.578 0.961 0 1 ICAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCCN1CCCCC1 95906277 AWUGLSZAXBBVBG-SXLOBPIMSA-N 437.562 0.642 0 1 ICAF CCN(CC)c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1 103299017 CBVUGFZCDWMPHK-QCUYGVNKSA-N 433.513 0.392 0 1 ICAF COP(=O)(N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC 138816023 VEWSCWAQAWNFDD-OCCSQVGLSA-N 441.381 0.414 0 1 ICAF O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1nc(=O)c2c([nH]1)CCOC2 208818666 NJBICKNJLHIUBM-UHFFFAOYSA-N 438.488 0.439 0 1 ICAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3O)oc2c1 2356762263 KDNHFIDMSOTHOV-YYDGMXKLSA-N 446.408 0.353 0 1 ICAF CCC[C@@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1OC[C@@H](O)[C@@H](CO)O1)=CC3=O 14851318 AIECNKXPJPEPNW-OOGYSAADSA-N 434.441 0.915 0 1 ICAF biogenic COc1ccc2c(c1)O[C@H]1c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 59211695 PVEMGMOWXQUWRD-JJYXBEKBSA-N 432.425 0.484 0 1 ICAF in-vitro O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)c12 59730180 MYXNWGACZJSMBT-NUCDUYEVSA-N 432.381 0.092 0 1 ICAF Cn1c([C@@H]2CCOC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O 149152887 AXWBLVOQZVGVSM-LLVKDONJSA-N 425.438 0.462 0 1 ICAF O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2[C@H]2C[C@H]23)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 195454430 ZWOLULVBRWRIAN-MJUPKGCFSA-N 443.573 0.988 0 1 ICAF COC(=O)[C@H](C[C@]1(c2cccnc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)N=O 963213153 GKDVWJSDNFABBA-OSAWLIQMSA-N 438.444 0.504 0 1 ICAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CC4)[C@H]3C(=O)N2C1)c1ccc(F)c(Cl)c1 2356320761 IVAQKUJNDCDJKS-VJUNAUMWSA-N 448.882 0.688 0 1 ICAF COc1ccc(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 13341171 ZZYCSCHEPKHDHN-AHJNKEMKSA-N 434.441 0.395 0 1 ICAF Cn1cnc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)n1 36520155 NBJWZVPLWARKGD-UHFFFAOYSA-N 441.467 0.897 0 1 ICAF CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 95886804 MKXMJROONZPKJP-CBPXPLCBSA-N 445.560 0.529 0 1 ICAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H](CO)[C@H]1O2 95900009 VOBZIGYVNKIIQF-YZYYZOEUSA-N 433.505 0.430 0 1 ICAF NC(=O)[C@H](CCC[C@H](N)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 96909253 NBXZMEIRFQDBQR-SLFFLAALSA-N 442.516 0.942 0 1 ICAF COc1ccc(C(=O)Nc2ccc(F)c([C@]34COC[C@H]3S(=O)(=O)N(C)C(N)=N4)c2)nc1 205395168 DKOVCLRDSGGWRB-VQIMIIECSA-N 449.464 0.666 0 1 ICAF Cc1ccccc1OCc1nc(SCC(=O)[C@H]2C(=O)NC(=O)N(C3CC3)[C@@H]2N)n[nH]1 208716937 LAZFQQYIOWHECT-CVEARBPZSA-N 430.490 0.969 0 1 ICAF O=C1OCc2nc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21 653721458 FGHSCDNBUBHJFB-UHFFFAOYSA-N 433.472 0.657 0 1 ICAF Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H]([C@@H]2O)[C@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@]2(O)[C@H]1O 2356403530 MQTIJAPMGXVCSM-JIFRGZKKSA-N 436.457 0.098 0 1 ICAF O=c1c(O)c(-c2ccccc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 2356462958 KITQZTHJDLCXMR-YYGXDEILSA-N 432.381 0.050 0 1 ICAF COc1ccc(C[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)CSCC(=O)O)CCN3C2=O)cc1 36355487 ZLYZLHQHJIXSRH-VNQPRFMTSA-N 435.502 0.030 0 1 ICAF biogenic OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 49035198 ZRHBLFOICHHAKP-RQXATKFSSA-N 435.908 0.836 0 1 ICAF O=P(O)(O)O[C@@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)CN1CCOCC1 89456188 UJEZOYULDAIFDY-LBPRGKRZSA-N 448.356 0.794 0 1 ICAF O=C(NCCN1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccn1 95866965 CJWPLUKUQSFNCU-PJIZGREPSA-N 437.544 0.619 0 1 ICAF N=c1nc2c(ncn2CCn2cc(Cn3cnc4c(Cl)[nH]c(=N)nc43)nn2)c(Cl)[nH]1 473112063 CRQAKUMFHSVUDV-UHFFFAOYSA-N 446.266 0.438 0 1 ICAF Nc1ccc(-c2ccc3nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c3c2)cc1N 587223550 WPJIAALCLSREPE-HOCLYGCPSA-N 440.460 0.698 0 1 ICAF C[C@H]1C[C@@H](C)C[C@H](O)[C@H](O)[C@@H](O)C(=O)N[C@@H]([C@H](O)Cc2cccc(O)c2C(=O)O)C1 2356557296 IUWYFAJPWWGGKI-XPAUIEMFSA-N 425.478 0.017 0 1 ICAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](NC4CCN(C(C)=O)CC4)[C@@H]3O)c2cc1OC 2356753265 IHKLGFHNEZCVPP-FXTUREPZSA-N 446.504 0.680 0 1 ICAF O=C(Cn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 82158782 RGYUAHYFRNPVDP-UHFFFAOYSA-N 428.470 0.824 0 1 ICAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(C(=O)C3CCOCC3)[C@@H]21 100139725 PPVXIGMIKSSXNS-DESNYZPVSA-N 429.517 0.934 0 1 ICAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1 587872029 HFUHUIXHMFYPNE-GRGSLBFTSA-N 432.408 0.245 0 1 ICAF O=C1[C@@H]2Cc3nc[nH]c3[C@@]3([C@H]4CC[C@H](C4)[C@@H]3CN3CCOCC3)N2C(=O)[C@@H]2CCCN12 963226841 YCSYSWVOJNOFCJ-UEDBNHSSSA-N 425.533 0.741 0 1 ICAF CCCS(=O)(=O)N1CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1 1857533888 QKWZDCUTBZBHRP-UHFFFAOYSA-N 433.494 0.014 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3Cc4ccccc4C3)[C@H](O)[C@H]2O1 2356292836 AMLBVISKHOCEPO-NZVPRSIBSA-N 426.517 0.469 0 1 ICAF COC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@H](O)[C@@]3(O)OC2 2356491299 GRMLBPAIEMVEHI-AXZQKYPESA-N 438.517 0.653 0 1 ICAF 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COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 103240314 PFBCWAXHYYPDIO-ZIKOTGLESA-N 434.397 0.437 0 1 ICAF O=c1cc(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc1-2 169697412 NVBLGZSVOCZYSB-FIRLOTFOSA-N 432.381 0.002 0 1 ICAF CC(C)NC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O 2356851217 QFFBBOHQCULUSK-IAGOWNOFSA-N 430.509 0.718 0 1 ICAF CNS(=O)(=O)NCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 586942797 KZKKOCPWUFCFOT-UHFFFAOYSA-N 425.492 0.926 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587217846 DUTRLHSFCXGMQY-UHNVWZDZSA-N 438.750 0.801 0 1 ICAF C=CCNC(=O)N[C@@H]1C[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)N(C(=O)c2cccn2C)C1 25169773 WTFRTOORZQUZSG-HYVNUMGLSA-N 433.509 0.407 0 1 ICAF biogenic CC(C)NC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O 25430341 QUYMJLKZNFEQLS-QZTJIDSGSA-N 440.504 0.197 0 1 ICAF biogenic CC[C@@H](COC)Nc1nc(NCCCNC(=O)C(N)=O)nc2cc(OC)c(OC)cc12 82118838 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COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 5809742 ABRULANJVVJLFI-IMIZZRSTSA-N 446.408 0.395 0 1 ICAF Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](O)[C@H]1O 238762351 SDBQYVXWMRNYEI-OYLILVRESA-N 434.397 0.097 0 1 ICAF COc1ccc([C@@H]2Oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3C(=O)[C@H]2O)cc1 257461967 KDOAIGQCYMINEB-KLJCHELGSA-N 448.424 0.284 0 1 ICAF endogenous,in-man CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cccn1C)C(N)=O 3839075 BIICQPMENSNTHY-ZOBUZTSGSA-N 434.541 0.332 0 1 ICAF biogenic CC(C)NC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)C[C@H]1C(=O)N[C@@H]1CCCNC1=O 25430342 QUYMJLKZNFEQLS-MSOLQXFVSA-N 440.504 0.197 0 1 ICAF biogenic Nc1nc(N[C@@H](Cc2ccccc2)C(=O)O)c2ncn(CCOCP(=O)(O)O)c2n1 40939536 CBLGZXFCZMHUJO-LBPRGKRZSA-N 436.365 0.668 0 1 ICAF C/C=C/C=C/C=C/[C@@H]1Cc2c(C)c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)O1 238744723 PBPGIYOAFQEVSB-FGRQSESMSA-N 448.468 0.649 0 1 ICAF O=C(Oc1c(CO)[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1OCc1ccccc1 2356293827 QEDQQQNSITWOQR-GPQLQYNLSA-N 429.425 0.592 0 1 ICAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@@H](O)[C@H]2O1 2356294253 NZAOTGKGGKWANK-DTJSUFBGSA-N 427.885 0.900 0 1 ICAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCCN1CCOCC1 2356298377 ZGRICVKHWJMUMR-TUFLPTIASA-N 439.670 0.604 0 1 ICAF C[C@@H]1O[C@@H](Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2)[C@@H](O)[C@H](O)[C@H]1O 59763373 KTZDZZQLJUYTES-PCCJGUQWSA-N 432.381 0.783 0 1 ICAF CNC(=O)NCc1ccsc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 103171747 KXJNDZNEZWKNPW-UHFFFAOYSA-N 430.468 0.495 0 1 ICAF CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(C(=O)N(C)C)c2)O[C@H](CO)[C@H](O)[C@@H]1O 1857556842 HRVSEUBFSBJASE-ZFVIQDPVSA-N 444.484 0.378 0 1 ICAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 2356493649 AJAGLPDYKVWJQE-DSTKQXLTSA-N 446.408 0.353 0 1 ICAF C[C@]12CC[C@H]3[C@@H]4CCOC=C4CC[C@H]3[C@H]1[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)CO2 2356623552 XKXFIKALWNIKQF-PTPNHIMGSA-N 440.489 0.409 0 1 ICAF O=C(O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 15058253 IDRSJGHHZXBATQ-VDRZXAFZSA-N 430.365 0.437 0 1 ICAF CCCC(=O)OC[C@H]1O[C@@H](O)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC 40951764 DTPHGSQWPXFANX-WNTFAFMFSA-N 431.482 0.975 0 1 ICAF NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)c2ccccc2)cc1Cl 1857563342 SMISDIGCWQEHKF-UHFFFAOYSA-N 432.907 0.932 0 1 ICAF O=c1c2ccccc2nc(-c2ccccc2Cl)n1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 17194000 RIQNUVCVXCAYSG-QLCXLMDBSA-N 433.848 0.060 0 1 ICAF COc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CCC2 36272074 PDCRQRXFQSQZOB-HLWBMUKBSA-N 427.461 0.936 0 1 ICAF CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O 40556724 HBNMTAKKOHWSRE-UFYCRDLUSA-N 443.548 0.988 0 1 ICAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](OC(=O)c3ccc(O)cc3)[C@H](O)[C@H]1OC2=O 238788551 GVSKOPVFNBHWQX-AQYDBVOLSA-N 448.380 0.370 0 1 ICAF O=C(O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 587562546 FEPYRRZCKJPYCM-UHFFFAOYSA-N 446.441 0.751 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2[C@H](O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O 2356662524 UFOCTKNZJHJCHL-VWVUBXSOSA-N 436.413 0.183 0 1 ICAF O=C(O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 12153661 JBFOLLJCGUCDQP-HZKQSDJQSA-N 446.364 0.142 0 1 ICAF O=c1c(O)c(-c2ccc(O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12 14644498 OIIVLLGYOWZKFZ-GUIKMHSWSA-N 434.353 0.100 0 1 ICAF biogenic CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnn(CC)c2=O)CC1 26390941 HVRYPIBGSWLBGN-UHFFFAOYSA-N 430.509 0.911 0 1 ICAF Nc1ccn([C@H]2C=C[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C2)c(=O)n1 36152420 ZXTSEKNVNNDUKY-YUMQZZPRSA-N 447.170 0.286 0 1 ICAF O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NN1CCOCC1 40392816 JISOZQPVNQYROJ-CQSZACIVSA-N 448.526 0.613 0 1 ICAF Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 95678387 VHNINRJVEBHVBF-GVDBMIGSSA-N 428.555 0.694 0 1 ICAF O=C(CC1c2ccccc2-c2ccccc21)NCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO 96921583 HGUCULVVKARDNB-WMMXXEOUSA-N 440.540 0.845 0 1 ICAF O=C(NC[C@H](O)CO)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3CO)nc12 212741639 LJJBCTSKXBRDPV-YJBOKZPZSA-N 429.452 0.785 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)c(F)cc2[nH]1)C(=O)O 587223170 VZUOXHCVBMGLPS-BDAKNGLRSA-N 431.218 0.769 0 1 ICAF CS(=O)(=O)N1C[C@H]2COCCN2C2(CN(C(=O)c3ccc(C(F)(F)F)cc3)C2)C1 2356289528 WUTFXBCUBIYWFV-HNNXBMFYSA-N 433.452 0.876 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3Cl)[C@@H](O)[C@@H]2O1 2356289864 BVAPASHHAKGHIK-QBSBYYDBSA-N 435.912 0.550 0 1 ICAF CC(=O)O[C@@H]1CO[C@H](Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)[C@H](O)[C@H]1O 2356450107 IFQTWVGHIGUIEQ-XWPNQZOQSA-N 436.369 0.129 0 1 ICAF COc1ccc(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356613861 ZZYCSCHEPKHDHN-OQEHDIDLSA-N 434.441 0.395 0 1 ICAF CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C 82152142 GUHADYTZFLVBST-PTTAZLHSSA-N 442.557 0.408 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 238780436 SGEWCQFRYRRZDC-ZLZXIGQQSA-N 432.381 0.092 0 1 ICAF C[C@](O)(C=C[C@@H]1OC(=O)C=C[C@@H]1O)[C@@H](C[C@@H](O)C=CC=CC=CCO)OP(=O)(O)O 2356419924 JIAYUFWCNLGCTK-CWLGOENISA-N 446.389 0.026 0 1 ICAF NCCCC[C@H](N)C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O 13599994 BNBIQTQPUMEZAM-QMHWVQJVSA-N 426.514 0.037 0 1 ICAF O=C(N[C@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO)c1ccc2c(c1)OCO2 95677313 OAEJMSHQDKFBTQ-VCBZYWHSSA-N 428.445 0.664 0 1 ICAF Cn1ncnc1-c1cc(F)ccc1CNC(=O)c1nc([C@H]2CCOC2)n(C)c(=O)c1O 149765306 VNLAXPSXQWQHOY-LBPRGKRZSA-N 428.424 0.854 0 1 ICAF CCCCC[C@H](O)CCO[C@@H]1O[C@H](CO)[C@H](C)[C@H](O)[C@@H]1O[C@@H]1OC[C@](C)(CO)[C@H]1O 257604060 WKMBZTIVAJAWBA-NOBXJXFTSA-N 436.542 0.150 0 1 ICAF endogenous,in-man Cn1c(=O)c2c(nc3n2[C@H](CC(=O)N=c2ccc(-c4ccccc4)n[nH]2)CC3)n(C)c1=O 473155059 ORFRGFFYCPFNGP-AWEZNQCLSA-N 431.456 0.829 0 1 ICAF CO[C@H]1O[C@H](CNc2ccccc2Cn2cc(C(F)(F)F)ccc2=O)[C@@H](O)[C@H](O)[C@H]1O 1772620424 PBXPVYRXGFVZIO-FTWQHDNSSA-N 444.406 0.781 0 1 ICAF CC(C)CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@](O)(CO)[C@@H](O)[C@H]3OCCCO)c2c1 2356293372 GNZFWYRNZRDIHR-CUXKYVRBSA-N 437.489 0.870 0 1 ICAF O=C(NCc1cccnc1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]21 2356806379 AGKFTGGDBRLZIR-UUKVCBHOSA-N 442.497 0.300 0 1 ICAF CNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13582962 OFZVELXCUDZJHE-OILHZVAOSA-N 437.460 0.391 0 1 ICAF CC(=O)c1ccc(NC(=O)N2CCN(C(C)=O)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 25428096 NFRLMIFVXCWBMI-ZWKOTPCHSA-N 429.477 0.349 0 1 ICAF biogenic CN1CCN(C(=O)C[C@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)[C@H](CO)O2)CC1 95906209 CWHKXXCMZYQZOP-NXHRZFHOSA-N 429.514 0.177 0 1 ICAF Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)NC(=O)c3ccccc3)[C@@H](O)C2(F)F)c(=O)n1 169308278 FLTYXOKRJBGVOB-MPKXVKKWSA-N 446.303 0.266 0 1 ICAF Cn1nnnc1N1CCN(CCCCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5CC[C@H]45)[C@H]3C2=O)CC1 169365775 MQRACMAOAZHKAG-RWLNFDPSSA-N 425.537 0.556 0 1 ICAF C[C@@H](Oc1ccccc1S(N)(=O)=O)C(=O)NC[C@@H](O)CN1CCc2ccccc2C1 218917686 WPYXWTNKENKRIP-CRAIPNDOSA-N 433.530 0.637 0 1 ICAF C[C@H](O)[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1O 238765691 FFFIPDPCGREKEW-JMBFVMJTSA-N 432.381 0.783 0 1 ICAF COC[C@H]1O[C@@H](c2c(O)cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)[C@H](O)[C@@H](O)[C@@H]1O 238779209 FYNOXQCSBQYADJ-LWMOOPSISA-N 446.408 0.746 0 1 ICAF COc1cc2c(cc1OC[C@H](O)CN1CCN(C(=O)[C@H]3CCCO3)CC1)CO[C@H](C)C2=O 1857591685 VLIHKUZWZUNJAS-SZVBFZGTSA-N 448.516 0.860 0 1 ICAF NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@H](Oc2ccc(F)cc2)[C@@H](O)[C@@H](O)C1 25194156 PUOXTBGZGAQQHA-MUGJNUQGSA-N 430.432 0.543 0 1 ICAF biogenic O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 59731524 JBFOLLJCGUCDQP-MFPFFRNPSA-N 446.364 0.142 0 1 ICAF C[C@H]1C[C@H](Nc2nccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n2)c2ccccc21 114583225 WNZNEVRCJCVOAI-FPPGLTGPSA-N 449.533 0.879 0 1 ICAF N=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]n1C(=O)Nc1ccc(OCC(=O)O)cc1 1857574829 QQXWNIAQCDPFCH-UHFFFAOYSA-N 447.433 0.625 0 1 ICAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(C4CCOCC4)C3)C2=O)cc1 2356290350 QJHLSWFCCHNNDZ-RBUKOAKNSA-N 443.500 0.011 0 1 ICAF NC1=NC2(CCCC2)N(OCCCCCCON2C(N)=NC(N)=NC23CCCC3)C(N)=N1 1546579 UZYBDGRUCPKVOJ-UHFFFAOYSA-N 448.576 0.841 0 1 ICAF C[C@@H](CNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12)NS(C)(=O)=O 115624398 OIXJXFGBJSVILE-LBPRGKRZSA-N 446.533 0.968 0 1 ICAF CC(C)O[C@@H]1[C@H](CO[P@@H](=O)O)O[C@@H](n2c[n+](C)c3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)C 169728832 XPGXBNJOMXYQGK-MZXFEWSRSA-O 446.421 0.015 0 1 ICAF COC/C=C1\CN2[C@H]3C[C@@H]1[C@@](O)(CO)[C@@H]2C[C@@]31C(=O)Nc2c(OC)cc(OC)c(OC)c21 238742725 OFGVKNDKUVZZDD-SSYZMPECSA-N 446.500 0.675 0 1 ICAF CC(C)CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@](O)(CO)[C@H](O)[C@@H]3OCCCO)c2c1 2356293375 GNZFWYRNZRDIHR-NXLVEIQXSA-N 437.489 0.870 0 1 ICAF COc1cc(O)c2c(c1)O[C@@H](c1ccccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2=O 2356451650 MSNZOIOBTIHJTL-WPOGFBIBSA-N 448.424 0.286 0 1 ICAF O=C(O)[C@H]1O[C@H](Oc2ccc3c(=O)cc(-c4ccc(O)cc4)oc3c2O)[C@@H](O)[C@H](O)[C@H]1O 2356474875 GTDSSCNJWWPJHR-KFHRBPSFSA-N 446.364 0.142 0 1 ICAF COc1ccc([C@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2=O)cc1 2356599633 HFGKWDADYLJTEW-WPOGFBIBSA-N 432.425 0.233 0 1 ICAF CCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(F)(F)F)cc1 13535168 KCZDEMMGMVMSRM-NSIVTLKISA-N 432.395 0.760 0 1 ICAF CCCCS(=O)(=O)N[C@@H](CNC(=O)C[C@@H]1CC(CCC2CCNCC2)=NO1)C(=O)O 13763433 DXFOBQINPVSIEU-IRXDYDNUSA-N 446.570 0.590 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 35050047 KFXQFMPBHLWREX-KJXTXGEBSA-N 448.424 0.033 0 1 ICAF CCN(CC)c1nc(C)c2nc(SCC(=O)NCCN)n(CCn3cncn3)c2n1 40845924 FUFQYNLHOICUAM-UHFFFAOYSA-N 432.558 0.440 0 1 ICAF Nc1nc(OCCc2cccc3ccccc23)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 48998734 YYSHRNQNOWOELU-DBSRCYSRSA-N 437.456 0.795 0 1 ICAF COc1cc2c(cc1OC)CC(Nc1ncnc3c1ncn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2 49067509 PILRJYSWCIRUKA-FLTJSSMESA-N 443.460 0.034 0 1 ICAF COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59729958 IOLBEAHZOMGAMR-RZDNYABWSA-N 430.409 0.689 0 1 ICAF Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3cnccn3)O[C@H]2CO)c1 95677910 LUVVHBIYDBULDN-WDYCEAGBSA-N 434.518 0.792 0 1 ICAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cnccn1 95905819 IDVPXZIEQXDUFK-UWWQBHOKSA-N 438.481 0.623 0 1 ICAF N[C@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221960 XEXVAFGPRRXQJU-UHNVWZDZSA-N 438.750 0.281 0 1 ICAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)([C@@H](C)OC(C)=O)C(C)(C)O)[C@H]12 2356722612 LHYJPODIMQKZHJ-SAJUPQAESA-N 439.505 0.876 0 1 ICAF COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC(C)C)cc1OC 199236545 LUECMQSMSVAUDI-IBGZPJMESA-N 427.523 0.591 0 3 ICAF Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@](=O)CSCc1ccccc1 26989110 LISFXLDCCAMYLI-MOCLICLISA-N 437.543 0.502 0 1 ICAF OC[C@@H]1O[C@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@@H](O)[C@H](O)[C@@H]1O 34954926 VGSYCWGXBYZLLE-GVBNFKNSSA-N 446.408 0.204 0 1 ICAF in-man Cc1cc(COC[C@H]2O[C@H](n3cnc4c(N[C@@H]5CCOC5)ncnc43)[C@H](O)[C@@H]2O)no1 49016256 UFKMTUDKHYLTIC-WXIDQOIMSA-N 432.437 0.160 0 1 ICAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCC4(Cn5ccnc5)CC4)nc23)N1 205047048 GNPXMVASTYGCLH-AUWJEWJLSA-N 434.464 0.968 0 1 ICAF N#Cc1c(N)ncnc1N1CCC(N)(C(=O)N[C@@H](CC(N)=O)c2ccc(Cl)cc2)CC1 219317918 WVLGBJUHYZAHAC-HNNXBMFYSA-N 442.911 0.614 0 1 ICAF C[C@@H]1O[C@@H](C)c2c(cc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2O)C1=O 685935556 NKCCZPQXMZBBMB-BLFCCZLRSA-N 436.413 0.092 0 1 ICAF biogenic,in-vitro COc1cc([C@@H]2Cc3cccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)ccc1O 2356609653 ISPNJYWMDLBLMQ-PHPAEBNZSA-N 448.424 0.034 0 1 ICAF C[C@]12C(=O)[C@H](O)[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)[C@@H](O)C[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 2356659502 GSBUBLDCVNYOBX-AMQHVVPHSA-N 448.512 0.477 0 1 ICAF COC(=O)[C@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356677565 ULRSPGXVHUAZKH-KOVVAJLHSA-N 444.392 0.525 0 1 ICAF COC(=O)[C@]12C=CCN3CC[C@]4(c5cccc6oc(=O)n(c56)[C@](O)(C(=O)OC)[C@H]4CC1)[C@H]32 2356833548 KHJNYZKRHZXUCQ-AJYLUEONSA-N 440.452 0.878 0 1 ICAF COc1ccc(C(=O)N2CCN(C(=O)NC(C)C)C[C@H]2C(=O)N[C@@H]2CCCNC2=O)cc1 25428118 YUYONZWQTQKRQG-MSOLQXFVSA-N 445.520 0.334 0 1 ICAF biogenic CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C)C(=O)O 28100933 STUCJEURXSAYOH-ZFPHAMITSA-N 442.534 0.730 0 1 ICAF COCCN(CCOC)[C@@H](CN1CCOCC1)C(=O)Oc1c(OC)cccc1OC 29565692 LQDKTSMSKPGFJK-KRWDZBQOSA-N 426.510 0.905 0 1 ICAF CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O 95572098 VSHCSEYFWRZIDV-LEWJYISDSA-N 449.511 0.544 0 1 ICAF Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN4CCOCC4)cc3)nc12 169310140 ALGIYGCMWHXAJQ-UHFFFAOYSA-N 432.510 0.421 0 1 ICAF O=C(O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 238736389 ZUWLOUKBEQEHEC-YRIDSSQKSA-N 446.364 0.142 0 1 ICAF O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3cccs3)C2)C1=O 2356450534 YXIONQDYAKWLDG-RDJZCZTQSA-N 432.546 0.119 0 1 ICAF O=C(O)C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12 27984630 BAQFYLRUANWUHZ-WWAJHOSQSA-N 425.422 0.747 0 1 ICAF COC(=O)c1cc(C(=O)OC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1 84566768 AJLVSCOTDPQPFW-FNIAAEIWSA-N 448.424 0.106 0 1 ICAF Cc1cnc(NC(C)(CO)CO)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 89469322 BBHCAAALZCJPKT-GOSISDBHSA-N 425.489 0.976 0 1 ICAF CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1 473109155 QAFHMQQTLBDAMB-INIZCTEOSA-N 440.570 0.344 0 1 ICAF O=C(CN1CCN(CCO)CC1)N1CCC(n2cc(-c3nc[nH]c4nccc3-4)cn2)CC1 1857550479 RAJGOAKABOSKOV-UHFFFAOYSA-N 438.536 0.546 0 1 ICAF C[C@@]12[C@H](C3=CC(=O)OC3)CC[C@@]1(O)[C@@H]1CC[C@H]3[C@H](O)[C@@H](O)CC[C@]3(C(=O)O)[C@H]1C[C@H]2O 2356329867 ANGOZLWQFPYQFM-YRKNCIKTSA-N 436.501 0.611 0 1 ICAF COc1cc(C=CCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)cc(OC)c1O 2356507761 GPHRGVHMPPBSFE-CHWSQXEVSA-N 442.490 0.917 0 1 ICAF Cn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@@H]3C(=O)N2C1 25173260 FPXPOCBXNCZIMZ-AHCXZYCDSA-N 427.505 0.014 0 1 ICAF biogenic Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1 95678379 VHNINRJVEBHVBF-YESZJQIVSA-N 428.555 0.694 0 1 ICAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@H]32)cc1 2356861123 UFQYHCKWJCHSJF-ZWJWXYIHSA-N 428.514 0.580 0 1 ICAF CCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49054642 RJQWYWWAUXUROK-KOQFQKTKSA-N 427.461 0.936 0 1 ICAF O=C(O)[C@H]1Cc2c(I)nc(I)n2C(=O)N1 71332860 QBFIEHVTLLEHLU-UWTATZPHSA-N 432.943 0.659 0 1 ICAF biogenic CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1 82150377 CMAINQFRFPPCHY-UHFFFAOYSA-N 447.517 0.708 0 1 ICAF COc1cc2c(c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1)C(=O)C[C@@H](c1ccccc1)O2 15058182 PKWCARAECWHBCL-BECZUXOXSA-N 432.425 0.580 0 1 ICAF endogenous,in-man N[C@H](CCC(=O)O)C(=O)NCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O 26729668 DMUBFFHXYNTSRV-CQSZACIVSA-N 441.488 0.604 0 1 ICAF O=C(CN1CC=CC[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)O[C@H]1O 28713427 DOODRBLVSRYGPT-DGCWBMGLSA-N 443.481 0.538 0 1 ICAF COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO 95906159 XCLRSAYIFZTZGS-UXLLHSPISA-N 428.507 0.131 0 1 ICAF NC(=O)CC1(NC(=O)c2cc(OCC(F)F)c(C3(F)CCC3)cn2)CS(=O)(=O)C1 149260147 VUWGXWAIZUHSAU-UHFFFAOYSA-N 435.424 0.847 0 1 ICAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCOCC1)Nc1ccc(OC(F)(F)F)cc1 2356554964 DBQLRVAQMZALQL-ZJIFWQFVSA-N 435.399 0.528 0 1 ICAF N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCC3CC3)C(=O)O)C2)cc1 13763373 MQADZBPOBISIRQ-WBVHZDCISA-N 445.476 0.949 0 1 ICAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 95677000 NDIHUDUSPABKLT-KBAYOESNSA-N 436.465 0.285 0 1 ICAF CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)N2CCN(c4ccc(F)cc4)CC2)[C@@H]3C1=O 169295632 GDWRCAXCNAKOOG-JEBQKTDQSA-N 443.475 0.819 0 1 ICAF C[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@@H]23 169396563 MLDFAXSXLVAFNZ-NSCNPHGLSA-N 429.436 0.734 0 1 ICAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H]2CCCCNC2=O)cs1 82071036 VQDUWDQFCGDPDJ-OLZOCXBDSA-N 441.579 0.416 0 1 ICAF CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95847711 SRNCQLLCPQDCIA-CSODHUTKSA-N 448.564 0.787 0 1 ICAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@H]1O2 95900004 VOBZIGYVNKIIQF-XUAYLNFESA-N 433.505 0.430 0 1 ICAF C[C@@H](O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H]1O 100771845 PMWOCSJXZDDAPR-OPHLAELLSA-N 432.381 0.783 0 1 ICAF endogenous,in-man CCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C 299854665 AFQCQDREJWBGHP-UHFFFAOYSA-N 436.494 0.154 0 1 ICAF O=C(N[C@@H]1CCCNC1=O)[C@@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)C1CCCCC1 25430404 RFNRDRUNSIGPSC-MOPGFXCFSA-N 447.580 0.001 0 1 ICAF biogenic NC(=O)CC1(NC(=O)c2cc(OCC3CC3)c(N3CC(F)(F)C3)cn2)CS(=O)(=O)C1 146511858 DMTGREOSURGYPZ-UHFFFAOYSA-N 444.460 0.098 0 1 ICAF N[C@@H](Cc1nc2c(F)cnc(Br)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587223907 XEGXRAMHPXYBPY-NKWVEPMBSA-N 432.206 0.164 0 1 ICAF O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)Oc2cc(O)cc(O)c21 2356693235 DFIUUCDSSKATFP-PXIPRSMASA-N 448.380 0.075 0 1 ICAF COc1ccc2cc(NC(=O)C3=NO[C@@H]4[C@H](O)[C@@H](O)CC[C@]4(O)C3)c(=O)oc2c1OC 2356800007 PORUFXVQXLCFEO-IFOLCDHMSA-N 434.401 0.140 0 1 ICAF NC(=O)C1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@H]3Cn2cc(-c3cccc(N)c3)nn2)CC1 2356863596 URPQZJAUJLTZMU-FFZOFVMBSA-N 437.548 0.962 0 1 ICAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O 12405574 DRYOMODYNGMXFC-QCUYGVNKSA-N 432.868 0.847 0 1 ICAF CC(C)(C)NC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O 14969676 LRCDXMNIGYCPOY-GJZGRUSLSA-N 440.522 0.507 0 1 ICAF C[C@]1(O)[C@@H](n2cnc3c(N(O)C(=O)OCc4ccccc4)ncnc32)O[C@H](CO)[C@H]1O 28347010 GXITWYVVXQZUGU-FXMYGGSYSA-N 431.405 0.360 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@H](CO)O[C@@H](OCCc2ccc(O)cc2)[C@@H](O)[C@@H]1O 85909652 TXIKDCCKEBXQGU-GBUBMZKDSA-N 446.452 0.721 0 1 ICAF in-man CCc1nc(N2C[C@@H]3[C@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F 219511194 IDERUORRFCXPDI-AUUYWEPGSA-N 434.497 0.861 0 1 ICAF CC(=O)N1CCc2cc([C@H](N)C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)ccc21 253634758 VQQFSAPTJSNLHX-YZVOILCLSA-N 430.486 0.354 0 1 ICAF CC(=O)OC[C@@H]1C[C@H](n2cc(I)c(O)nc2=O)C[C@H]1OC(C)=O 299807726 HGMGCNDUOVUOLD-JBLDHEPKSA-N 436.202 0.999 0 1 ICAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CO)C[C@H]2C(=O)N3)c(OC)c1 25207820 IUOAHNCGEYVMOF-SFHVURJKSA-N 425.441 0.968 0 1 ICAF biogenic OC[C@@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5cc6c(cc54)OCO6)ncnc32)[C@H](O)[C@@H]1O 36272058 OEIZOYDXWDYTCO-MYAWVFMASA-N 427.417 0.266 0 1 ICAF COC(=O)[C@H](CO)Nc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12 169352023 KKXUGWNQQBJUKF-AWEZNQCLSA-N 448.382 0.788 0 1 ICAF COc1cc(/C=C/CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)cc(OC)c1O 196188235 GPHRGVHMPPBSFE-GFSGRHGLSA-N 442.490 0.917 0 1 ICAF O=c1nc(O)c(Br)cn1[C@@H]1O[C@H](CO)[C@H](N(O)Cc2ccc(F)cc2)[C@H]1O 299816460 AOEAPVUYCYGGFU-QVHKTLOISA-N 446.229 0.361 0 1 ICAF C[C@]1(c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586720 DDGGHEBJUHYKMV-UTKOGTOCSA-N 442.424 0.740 0 1 ICAF O=C1CCCN1CCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(F)c3)C2)C1=O 2356290274 NQARSHIOKLVOIO-RTBURBONSA-N 444.507 0.197 0 1 ICAF COc1ccc2c(c1)O[C@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@@H]21 2585425 PVEMGMOWXQUWRD-DTOYOKGESA-N 432.425 0.484 0 1 ICAF endogenous,in-man Cn1c(=O)c2nc(C(=O)NCCCCCNC(=O)c3ccc(O)cc3)cnc2n(C)c1=O 14443683 DMBMHTJPCOXOJP-UHFFFAOYSA-N 440.460 0.063 0 1 ICAF biogenic CC(C)O[C@H]1[C@@H](CO[P@@H](=O)O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]1OC(C)C 28523385 ITQYSMVMPNBHRU-JDTTZNEISA-N 431.386 0.585 0 1 ICAF C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 28761016 RFSMIFHLPWWGMD-JDTGTMNESA-N 434.482 0.504 0 1 ICAF Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NCCC(=O)NCc1ccc(Br)cc1 29339832 BAAYHIWYKKDWHJ-VOTSOKGWSA-N 435.278 0.970 0 1 ICAF Nc1nc(N)nc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)n1 40894930 BUWUBQYEFPNRJA-UHFFFAOYSA-N 440.439 0.850 0 1 ICAF CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 238749917 NYWDXRKGBVXINM-OWLUANBVSA-N 434.441 0.613 0 1 ICAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2C=C[C@H](O)[C@@H](C(=O)O)O2)C=C[C@H]3[C@H]1C5 253686191 JRUSFQONCCTPAF-GWIAUOQASA-N 427.453 0.949 0 1 ICAF COC(=Cc1ccc(O)cc1)C(=O)O[C@@H](c1cnc2c(n1)c(=O)n(C)c(=O)n2C)[C@H](C)O 2356403700 RZCYCKGJVROPOI-APPDUMDISA-N 442.428 0.385 0 1 ICAF CC(=O)NC1CCC(=C[C@H](NC(=O)[C@@H](C=C2C=C[C@@H](N)CC2)NC(C)=O)C(=O)O)CC1 2356522293 BZYYTAOQKTUZST-XUBOLADHSA-N 432.521 0.669 0 1 ICAF CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H]([C@H](O)c2ccccc2)N(C)C1=O 2356583334 QQTNXAADVMLLMN-OYSPMZIOSA-N 432.521 0.055 0 1 ICAF CC=C(C)C(=O)OC1C(O)C(OC(=O)C(C)=CC)C(O)C(OC(=O)C(C)=CC)C1O 2356666630 MQBSQTWFPYSPDG-UHFFFAOYSA-N 426.462 0.717 0 1 ICAF NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC(=O)N1)C(=O)O 2356709479 GMGGWUMZJHUWKG-SQNIBIBYSA-N 443.504 0.172 0 1 ICAF O=C([C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)ncnc32)[C@H](O)[C@@H]1O)N1CCCCC1 48999757 CIZIQKSIAIBXKL-KSVNGYGVSA-N 431.497 0.271 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 59733172 AIDCMCULKOAYOW-VMUQWNDESA-N 448.380 0.403 0 1 ICAF biogenic O=C(Oc1c(CO)nc2cccc[c-]12)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1OCc1ccccc1 85569288 ZSJCJHWLPMDULQ-HIUFNZKISA-N 428.417 0.377 0 1 ICAF biogenic,in-vitro O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc12 85881490 GWACEFYEIOPAJV-PQZYZXGRSA-N 444.392 0.367 0 1 ICAF in-man O=C(NC[C@H]1OC[C@@](O)(CNS(=O)(=O)c2ccccc2)[C@@H]1O)c1ccccc1Cl 1772609277 BDGZEJIOHOIJFK-LMMKCTJWSA-N 440.905 0.539 0 1 ICAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1 2356317126 RMIGXOGQXYETRC-IVFVNLKQSA-N 433.427 0.629 0 1 ICAF CCCCCC[C@H](O)CCCCCCC=C[C@H](O)[C@H](O)[C@H](O)[C@@H](NNNC)C(=O)O 2356812338 COFNAZLKVHRKLH-UHZRXMQZSA-N 433.590 0.979 0 1 ICAF C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O 36178676 UDSQNOJFAXMKIA-MXAVVETBSA-N 449.460 0.376 0 1 ICAF OC[C@@H]1O[C@H](n2cnc3c(NCc4ccc(OC(F)(F)F)cc4)ncnc32)[C@@H](O)[C@H]1O 40423979 SSQVUUSLAFSAAE-MJFSBKNWSA-N 441.366 0.949 0 1 ICAF CCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 49113862 QMDINZFRFHLCFO-IDTAVKCVSA-N 449.426 0.419 0 1 ICAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCCN1CCCCC1 95675788 WDGFJBRIXWVRNV-HOJAQTOUSA-N 439.578 0.866 0 1 ICAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C)[C@@H](C(=O)NCCCN2CCOCC2)[C@@H]1CO 95880799 HGTUMRSRFMFTBT-AUXYPLKTSA-N 430.549 0.313 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)cc1 95905926 YQOLNOUJVKQQLG-QRQLOZEOSA-N 432.502 0.454 0 1 ICAF COC[C@@H]1C(=O)[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 95919403 QSPHFOZVLYDBAK-UDTWJHSZSA-N 438.517 0.654 0 1 ICAF biogenic,in-vitro C[Si](C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc21 210588607 REROBYUCNIUKQJ-YUELXQCFSA-N 428.569 0.974 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@H]1O 257500777 ODOVSOIHEQVVMZ-ZCECMFIJSA-N 432.425 0.328 0 1 ICAF endogenous,in-man COC(=Cc1ccc(O)cc1)C(=O)O[C@@H](c1cnc2c(n1)c(O)nc(=O)n2C)[C@H](C)O 2356463096 OLJCWAALNRGRAP-MGPLVRAMSA-N 428.401 0.787 0 1 ICAF CNc1ccc(C(=O)N[C@@H](CC[P@@](=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1 13445487 UZGMPYWXEGRHGN-STQMWFEESA-N 446.349 0.821 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 59732244 NLZCOTZRUWYPTP-JFZIVLOISA-N 446.408 0.353 0 1 ICAF O=C(CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)OCCOCCN1CCNCC1 82084858 TVLQWGQYBWRIGT-UHFFFAOYSA-N 446.460 0.265 0 1 ICAF C[C@@H]1[C@@H](O)[C@@H](O)[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)NN1C(=O)OCc1ccccc1 84566831 HCQUKTNNULZQJI-JUHPOPGZSA-N 442.516 0.309 0 1 ICAF CN1CCN(C(=O)C[C@H]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H](CO)O2)CC1 95906214 CWHKXXCMZYQZOP-NJAFHUGGSA-N 429.514 0.177 0 1 ICAF COc1cc2c(oc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c32)c(OC)c1O 144676967 YYJZMTBXHDRYKZ-VWPIWUSOSA-N 438.385 0.193 0 1 ICAF COc1ccc(C(=O)NC[C@@H]2O[C@@H](Cc3cc(CN4CCNCC4)on3)CC[C@H]2O)cc1 2356287184 DPWDWNJLTUXVHM-FCEUIQTBSA-N 444.532 0.969 0 1 ICAF COC(=O)N1c2c(O)cccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5O)[C@@H]43 2356380251 XTDDNOQQEPHJBD-YXOZZMDPSA-N 442.468 0.658 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c12 14811781 TXLQONQJSWSJJX-KDJJVYBXSA-N 432.381 0.050 0 1 ICAF endogenous,in-man CNc1nc(C)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 28021620 PFVYXNYRQBWSTG-DJLDLDEBSA-N 439.258 0.051 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12 43465476 SGEWCQFRYRRZDC-AEAOUCQESA-N 432.381 0.092 0 1 ICAF O=c1c(O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12 59771271 HSBPTANNLNRKFF-DKHMUTIVSA-N 434.353 0.100 0 1 ICAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)cc3)cc(=O)oc2c1 95098972 RHQMMFRZBGVKSM-UGTAXJHQSA-N 446.408 0.353 0 1 ICAF biogenic,in-vitro C[C@@H]1O[C@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@@H](O)[C@@H](O)[C@@H]1O 169717616 RTCDNZWWJOWUPJ-OKFFTXJESA-N 431.485 0.050 0 1 ICAF COC[C@H]1C(=O)O[C@H]([C@H](O)CO)[C@H](C)/C=C(\C)[C@]23O[C@@H]4[C@H](C=C[C@H]12)[C@H]3[C@H](O)[C@@H](C)[C@H]4O 1772652523 VQHBSPRDIQVOOD-MGBSWPCYSA-N 438.517 0.038 0 1 ICAF NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](N)Cc1c[nH]c2ccccc12 1857591758 GXYYCHWYNYGLEG-WIYYLYMNSA-N 446.511 0.848 0 1 ICAF O=C(O)C[C@H](Oc1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356397244 KKRGWJJRJLIKSH-VVHJISIGSA-N 436.413 0.166 0 1 ICAF CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 15937143 PFOMKVCHGYUMJP-JSRQGNBESA-N 427.542 0.776 0 3 ICAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1CCCN1CCCC1=O 199355621 ZOOHJWYEEOHYPL-SFHVURJKSA-N 449.596 0.668 0 3 ICAF Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)CP(=O)(O)O)O1 34012959 NXJDMDJDFQJJGS-RRKCRQDMSA-N 443.677 0.048 0 1 ICAF C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCCF)c1 169694390 BVCAZSWFWLRYJI-CQSZACIVSA-N 429.470 0.930 0 1 ICAF CN(C)c1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)NC[C@@H](CCC(=O)N4CCOCC4)N3C2)cc1 2356849998 PZJLINPLBMKQQA-MISYRCLQSA-N 443.548 0.063 0 1 ICAF C=CCNC(=O)N[C@@H]1C[C@H](C(=O)N2CCC[C@H]2C(=O)OC)N(C(=O)c2cccn2C)C1 25169220 JYMGGODJIQQDCC-HYVNUMGLSA-N 431.493 0.257 0 1 ICAF biogenic CNC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 40747075 DREGVYYDOGDEAY-MIALQEHNSA-N 442.601 0.706 0 1 ICAF CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc(N)c1 40918736 UPJZLRCQINCPSA-UHFFFAOYSA-N 442.469 0.496 0 1 ICAF C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 59586229 HQNOUCSPWAGQND-IKLQDWIKSA-N 432.381 0.783 0 1 ICAF biogenic,in-vitro Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@@H](CO)O2)cc1 95908138 DDPFGBWVBZCTOM-SZVBFZGTSA-N 434.518 0.792 0 1 ICAF CC(C)O[C@@H]1[C@@H](CO[P@@H](=O)O)O[C@@H](n2cnc3c(O)nc(N)nc32)[C@@H]1OC(C)C 299818226 ITQYSMVMPNBHRU-SDBHATRESA-N 431.386 0.997 0 1 ICAF O=C(Oc1c(CO)[nH]c2ccccc12)[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1OCc1ccccc1 2356293830 QEDQQQNSITWOQR-XWSHUIEDSA-N 429.425 0.592 0 1 ICAF S=C(NCCN1CCOCC1)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCSCC1 2356489665 FRVVNKGWOPAEBG-GUDVDZBRSA-N 427.684 0.542 0 1 ICAF O=C([C@@H]1O[C@H](CCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CC[C@H]1O)N1CCOCC1 2356817150 DIBGIZAFZKVKJU-IZOULJEYSA-N 431.533 0.425 0 1 ICAF CN1[C@H]2CCN(Cc3csnn3)[C@@H]2C(=O)NC[C@H]1CCC(=O)NCc1cccnc1 2356825067 HBNJEHXFJNJLBH-AOIWGVFYSA-N 429.550 0.403 0 1 ICAF O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccccc2)CC1 20729461 WCBASLBATHSDAH-UHFFFAOYSA-N 436.578 0.620 0 3 ICAF Cn1nnnc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5CC[C@@H]45)[C@H]3C2=O)CC1 253695266 MQRACMAOAZHKAG-RCFCFVIZSA-N 425.537 0.556 0 1 ICAF Cc1c(C(=O)N2CC(N3CC(F)(C(F)(F)F)C3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857604093 WMFROYFWDWKJGB-UHFFFAOYSA-N 439.373 0.927 0 1 ICAF COc1ccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@@H]2O)cc1OC 2356581750 JPTRDOSQBCNJNL-DVRVPYBTSA-N 443.500 0.943 0 1 ICAF COc1ccc(NC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1S(N)(=O)=O 8897867 JNZCHOAVWPWCFW-SNVBAGLBSA-N 438.487 0.408 0 3 ICAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 13830244 OULMRRVPNZQUTD-WALBABNVSA-N 436.465 0.107 0 1 ICAF COc1cccc(CC(=O)N[C@@H]2C[C@H](COc3ccc(S(C)(=O)=O)cc3)[C@H](O)[C@H]2O)c1 2356314397 HEICIPRWHRWTRP-VVBCARDSSA-N 449.525 0.947 0 1 ICAF O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3F)C2)C1=O 2356770217 APIHYZAWZYBGNH-HKUYNNGSSA-N 444.507 0.197 0 1 ICAF CN(C)CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]12 2356818331 DSQZRLKCRPVXOD-BCYZHJNNSA-N 444.561 0.544 0 1 ICAF CC(=O)Oc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O 1536933 FBXPCVIKIBWXAE-FRSFNXEMSA-N 447.400 0.227 0 1 ICAF in-vitro Cc1cc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(C)c1OCC(=O)O 27550245 GLAXIUSQLRESFR-VSVJCKIPSA-N 434.441 0.613 0 1 ICAF O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCCN1CCCCC1 95675783 WDGFJBRIXWVRNV-YZGWKJHDSA-N 439.578 0.866 0 1 ICAF COCCn1cc(-c2nn(CC3CCN(C(=O)CN(C)C)CC3)c3ncnc(N)c23)cn1 1857650881 FOEZLHWGSIFZRR-UHFFFAOYSA-N 441.540 0.719 0 1 ICAF CC(=O)N1CCC(N2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@H]2C[C@@H](O)CN23)CC1 2356291191 NHULNWQZGIYBSE-UYAOXDASSA-N 444.507 0.195 0 1 ICAF CC=C(C)[C@@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)C(=O)CC[C@H](C)C(=O)O1 2356542945 CHKQEDFOMALSCO-UJWZKWPDSA-N 442.505 0.385 0 1 ICAF COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(C(C)=O)CC2)c1 206494265 DTFSXPQUESNYTI-KRWDZBQOSA-N 439.534 0.938 0 3 ICAF N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O 39808517 KAJLHCWRWDSROH-BZSNNMDCSA-N 427.457 0.328 0 1 ICAF in-vitro O[C@@H]1[C@@H](COc2cccc(F)c2)O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 49019609 DMXJNVKAUIRESA-CPJTVBMOSA-N 431.424 0.864 0 1 ICAF COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1[C@H](NC(=O)NC(C)C)CCN1C(=O)c1cccn1C 2356309083 XBCIQYVXGLAOPG-PVAVHDDUSA-N 433.509 0.480 0 1 ICAF CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H](C(=O)NCCC(=O)O)C1 13602867 RMPDPJUTEPDOAS-LSDHHAIUSA-N 428.530 0.838 0 1 ICAF CC(=O)N[C@@H]1[C@H](Oc2ccc3cc(Br)ccc3c2)O[C@H](CO)[C@H](O)[C@H]1O 253637639 XCLZKJDWMYDYOK-RSJGLCBASA-N 426.263 0.925 0 1 ICAF C[C@@H]1CCO[C@H]2Cn3cc(C(=O)N[C@@H](O)c4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21 299853169 GRMHRNOGJRCGHF-DKWSPXAGSA-N 435.383 0.844 0 1 ICAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1 587872031 HFUHUIXHMFYPNE-ZWQIFLOQSA-N 432.408 0.245 0 1 ICAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(C=C(CO)O[C@H](CN3CCSCC3)C1=O)NCC2 962935467 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OC[C@@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5cc6c(cc54)OCO6)ncnc32)[C@H](O)[C@@H]1O 36272060 OEIZOYDXWDYTCO-GWMJMFRQSA-N 427.417 0.266 0 1 ICAF COc1ccc(CCc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1OC 238768878 GMRCECHKJFTTSK-QMCAAQAGSA-N 436.457 0.373 0 1 ICAF Cc1cc(O)ccc1-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2o1 2356309683 CLGOEIWLKSGNGB-VASSTHHTSA-N 446.408 0.400 0 1 ICAF C=C1C(=O)N2[C@@H]3Nc4c(cc(Cl)c(OC)c4OC)[C@]3(O)[C@@H](O)[C@@]2(SC)C(=O)N1C 2356397253 LAINHQWJVLEZJU-MXSMSXNCSA-N 441.893 0.545 0 1 ICAF OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](N2CCN(C3=CC=C[CH]N3)CC2)[C@H]1O 2356826643 OXOZTOKVVQMFDZ-KIZRIRGWSA-N 433.960 0.699 0 1 ICAF CCNC(=O)N(CC)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12 61947086 YVYBGYFRRIMKOQ-MPWIWIEXSA-N 430.505 0.395 0 3 ICAF COC(=O)[C@@H](N)Cc1ccc(O[P@]2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1 73196970 KIPOXOQOGDUCFB-HXMUGFDJSA-N 438.377 0.513 0 1 ICAF 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431.493 0.013 0 1 ICAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(P(=O)(O)O)ccc3nc2-1 13649184 VIVQXNOLEJJICU-FQEVSTJZSA-N 428.337 0.883 0 1 ICAF N=C(N)NCCC[C@H](NC(=O)[C@H](N)C1CCCCC1)C(=O)NCc1ccc(C(=N)N)cc1 103258375 RATKUIDPANMWSA-ZWKOTPCHSA-N 444.584 0.243 0 1 ICAF Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O 149236732 GNPUYPCSSXYVNR-UHFFFAOYSA-N 439.465 0.853 0 1 ICAF O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)nc3)c1=O)CCOC2 1857561726 UUPLODLHSLMEQS-UHFFFAOYSA-N 427.335 0.903 0 1 ICAF COc1ccc2c(=O)c(O[C@](C)(O)[C@H](O)[C@H](O)[C@@H](O)CO)c(-c3ccc(O)cc3)oc2c1 2356495547 VHFVMVAPNQTNRM-OZPQRRJYSA-N 448.424 0.337 0 1 ICAF CCOc1ccc(-c2noc(-c3csc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)n3)n2)cc1 61906733 SPSPOTAAJHMXNU-LYYZXLFJSA-N 435.458 0.774 0 3 ICAF O=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)[C@H]3CSCN3)C[C@@H]12 25207318 HCNJVJOJBUFTTR-OLZOCXBDSA-N 425.308 0.717 0 1 ICAF biogenic CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)c3ccccc3F)O2)CC1 95887369 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0 1 ICAF CC=C(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356462745 CJDMHVAFQYAJMP-GQLSEVEHSA-N 428.434 0.341 0 1 ICAF OC[C@H]1O[C@H](Oc2ccc3c(c2)OC[C@@H]2c4ccc5c(c4O[C@@H]32)OCO5)[C@@H](O)[C@H](O)[C@H]1O 2356658085 FCRUGSNPZLERNO-LWJDTODUSA-N 446.408 0.204 0 1 ICAF O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2563649 GWACEFYEIOPAJV-OCVXTVMPSA-N 444.392 0.367 0 1 ICAF endogenous,in-man Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1 95678011 ZAZOOTZCNDNOOW-BHIYHBOVSA-N 427.567 0.640 0 1 ICAF O=Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@H]2O)cc1 95913818 MZTWPATZCJDWOC-GHUWHOLXSA-N 430.409 0.648 0 1 ICAF biogenic,in-vitro CC(C)(CN1CCOCC1)Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205033893 QGTVKOSHHRGQDN-ZROIWOOFSA-N 441.496 0.402 0 1 ICAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(Br)c(F)c2[nH]1)C(=O)O 587219340 KJORQQWHBRIDHW-VXNVDRBHSA-N 431.218 0.769 0 1 ICAF Cc1nc2[nH]c(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2cc1Br 587221046 UNTYNOYOMDVKIC-IUCAKERBSA-N 428.243 0.333 0 1 ICAF CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(=N)[nH][nH]2)CC1 1857555058 QCZIDGUQJGTHHZ-UHFFFAOYSA-N 441.989 0.933 0 1 ICAF CC(=O)N1CCC(NC[C@@H]2O[C@@H]3C[C@H](CC(=O)NCc4ccc(F)cc4)O[C@H]3[C@@H]2O)CC1 2356305622 RLOCHPAJAVYMCH-DKQPQCJKSA-N 449.523 0.718 0 1 ICAF CCCCC[C@@H](CC)O[C@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356348824 HJZCGHZALIXXSA-QDYQMBSHSA-N 436.498 0.329 0 1 ICAF C[C@@H]1O[C@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)[C@H](O)[C@H](O)[C@H]1O 2356643182 KCPGPFNOACHSRM-ILNLLTACSA-N 448.380 0.489 0 1 ICAF CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)O 34025242 PGJBPWZKMUPWKT-FHWLQOOXSA-N 429.521 0.598 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1/C(=C\c1ccc(O)cc1)C(=O)O2 207182198 OBBDVYLGZHIUCL-SXXUHRIGSA-N 446.408 0.039 0 1 ICAF O=C1N[C@@H]2c3nc4ccccc4c(=O)n3[C@H]1C[C@]1(O)c3ccccc3N3C(=O)C4(CC4)N2[C@H]31 1772641689 KDEIHABGQBSWKG-PWDRSHDSSA-N 441.447 0.878 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccccc3O)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O 2356393238 DHRYGQDGKPIHQJ-PSLDBDKOSA-N 432.381 0.783 0 1 ICAF COc1ccc(C(=O)N2CC[C@@H]3NC(=O)[C@@H]4C[C@H](NC(=O)C5CCC5)CN4C(=O)[C@H]32)cc1 2356638112 RRAUOIHYVUGLFD-WNHJNPCNSA-N 440.500 0.294 0 1 ICAF CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 4394022 SRRJCHGGTPFZSS-ZBFHGGJFSA-N 433.465 0.949 0 1 ICAF COc1cc(O)c2c(=O)c(O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc2c1 14813669 PFVNBXDHPRPRLN-LTAMNYLTSA-N 432.381 0.698 0 1 ICAF Cc1n[nH]c(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)n1 36925337 JCPFQCVHVNAMDF-UHFFFAOYSA-N 443.439 0.647 0 1 ICAF CC(=O)N1CCc2cc([C@H](N)C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(C)CS[C@H]34)ccc21 253634756 VQQFSAPTJSNLHX-QMTMVMCOSA-N 430.486 0.354 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@H](O)[C@H]2O1 2356356807 NJRLPVWYNTYVGX-MXJLVENISA-N 428.480 0.880 0 1 ICAF COc1cc(O)cc2c1C(=O)C[C@H](c1ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)O2 2356754376 ZXWFRMFIGVXAJG-OSCLXRHKSA-N 448.424 0.286 0 1 ICAF COc1ccc(C[C@@H]2NC(=O)[C@@H]3CN(C(=O)C4CCN(C(C)=O)CC4)CCN3C2=O)cc1 4260618 APFLDMANDRQUNM-PMACEKPBSA-N 442.516 0.034 0 1 ICAF biogenic CO[C@@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O 29410440 XHMJNSRBDLWZJG-JTDRMQGGSA-N 428.437 0.339 0 1 ICAF O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12 85881494 GWACEFYEIOPAJV-SSXICUSMSA-N 444.392 0.367 0 1 ICAF in-man Cn1c(=O)c2cc([C@@]3(C)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)n(C)c2n(C)c1=O 963240802 ZNXPNGXLLBGGOZ-HXOBKFHXSA-N 433.468 0.986 0 1 ICAF Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)C[C@H](c1ccccc1)O2 2356759926 LJDSWPMCIQJDAR-KICJWFCVSA-N 432.425 0.586 0 1 ICAF O=C(O)C1=C(I)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12 13442993 RAMYRQWDWYJDDT-VVEJJEBESA-N 432.195 0.793 0 1 ICAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(-c3ccc(O)c(O)c3)oc2c1 14760361 QAPQWXBHYXLWTP-GXLIZGDTSA-N 448.380 0.403 0 1 ICAF biogenic O=C(NCCN1CCOCC1)c1ccc(N2CCC(N[C@H]3CCCCNC3=O)CC2)cc1 15072356 XBGREPGLWOBSQV-QFIPXVFZSA-N 443.592 0.976 0 1 ICAF CO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O 40828760 XHMJNSRBDLWZJG-KLIAIHJMSA-N 428.437 0.339 0 1 ICAF Cc1nc(N)ccc1CNC(=O)CN1C(=O)[C@H](NCC(=O)O)CSc2ccccc21 43014972 IOYZZUGWJHFZKM-CQSZACIVSA-N 429.502 0.770 0 1 ICAF NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1 144447514 GWHSSPUFNDIEEQ-HOTGVXAUSA-N 447.513 0.660 0 1 ICAF CCC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2C[C@H](O)C(C)(C)[C@]21O)[C@H]3O 169675585 UDJBPAUQWLWDFT-HGAVMHFCSA-N 442.549 0.100 0 1 ICAF CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn2c(C(=O)NC[C@@](C)(O)CO)cnc12 584905381 HNSFAKGAIZARCR-GOSISDBHSA-N 442.373 1.544 0 1 ICAF in-vitro O=c1c(O[C@@H]2C[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 2356583763 GFDAZMDWJRXJFT-PTEMBVEJSA-N 446.408 0.419 0 1 ICAF CC=C(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@H](O)[C@H]1OC(=O)C(C)=CC 2356635840 MCUQGMJUNGDJBA-KKOMSDDVSA-N 428.478 0.797 0 1 ICAF COc1ccc(CN2CCN(C(=O)Cn3ncn4cccc4c3=O)CC2)c(OC)c1OC 20467158 ZSIJDWBTPWWLQC-UHFFFAOYSA-N 441.488 0.866 0 3 ICAF NS(=O)(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 587185055 IEPYNBPFYHFGKY-UHFFFAOYSA-N 447.214 0.758 0 1 ICAF CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(O)[C@@H](C[C@H](O)C2(C)C)[C@](C)(O)[C@@H]2CC[C@@H]3[C@H](O)[C@]12C[C@@]3(C)O 255287926 ZWCNTMXQECMWTB-QEBZGEGPSA-N 442.549 0.100 0 1 ICAF Cn1c(=O)c2cc([C@@]3(C)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)n(C)c2n(C)c1=O 963240805 ZNXPNGXLLBGGOZ-SBUREZEXSA-N 433.468 0.986 0 1 ICAF C[C@H](O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H]1O 3652284 PMWOCSJXZDDAPR-OIUABCNNSA-N 432.381 0.783 0 1 ICAF in-man Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@](=O)CSCc1ccccc1 26989117 LISFXLDCCAMYLI-OHOHPROISA-N 437.543 0.502 0 1 ICAF O=C(O)[C@@H]1Cc2c(I)nc(I)n2C(=O)N1 71332859 QBFIEHVTLLEHLU-REOHCLBHSA-N 432.943 0.659 0 1 ICAF biogenic CC(=O)N[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 85556929 UZCRVMORNZRNBV-ZLOUOWRTSA-N 448.472 0.186 0 1 ICAF biogenic CCOP(=O)(OCC)[C@@H](O)CCn1cc(Cn2ccc(NC(C)=O)nc2=O)nn1 103278365 GGKSBAJHFOTYDM-OAHLLOKOSA-N 428.386 0.816 0 1 ICAF C[C@H](O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H]1O 136926025 PMWOCSJXZDDAPR-QXSSMCIMSA-N 432.381 0.783 0 1 ICAF endogenous,in-man O=C(c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1)N1CCN(CCO)CC1 586966862 PLTKXZGRHAGGKP-UHFFFAOYSA-N 430.490 0.807 0 1 ICAF CN1[C@H](CCC(=O)NCc2ccco2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(CO)o1 2356855385 RCSLCEJBNVURTD-QFIXIFRTSA-N 430.505 0.835 0 1 ICAF Cc1cn(C[C@H](O)[C@@H](O)COCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O 13558103 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CC(C)=CC(=O)N1C[C@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1C(=O)N(C)CC(N)=O 25169107 IWVWZHWXLLLWMT-CJNGLKHVSA-N 437.447 0.966 0 1 ICAF biogenic NS(=O)(=O)c1ccc(Nc2nc(NCCC(=O)O)nc(NCCC(=O)O)n2)cc1 72105282 XJZRUGDMZXEYRK-UHFFFAOYSA-N 425.427 0.036 0 1 ICAF COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N(C)C)CC[C@H]32)cc1 95887068 GZMCDYNDUDKQOV-OPNNQBFTSA-N 442.534 0.472 0 1 ICAF CN1CCN(c2ccc3nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c3c2)CC1 587224065 YDKGGEJYMXFKHL-DZGCQCFKSA-N 432.481 0.139 0 1 ICAF CC1(C(=O)N2CC(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)CC1 1772582922 NLYZOBXIXZCFPJ-UHFFFAOYSA-N 436.520 0.726 0 1 ICAF C[C@](O)(C=C[C@@H]1OC(=O)C=C[C@@H]1O)[C@H](C[C@H](O)C=CC=CC=CCO)OP(=O)(O)O 2356419925 JIAYUFWCNLGCTK-QSUVVDIXSA-N 446.389 0.026 0 1 ICAF COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c3c1-c1ccccc1C[C@@H]3NCC2 2356520533 PPZMUQMLULQLGP-YVPVYDAASA-N 429.469 0.284 0 1 ICAF COc1ccc2cc(N(C)C(=O)C3=NO[C@@H]4C(=C3)C=C[C@H](O)[C@@H]4O)c(=O)oc2c1OC 2356807824 YETNPDZKOVZEIB-BHYGNILZSA-N 428.397 0.746 0 1 ICAF COc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccnc4)[C@H]32)cc1 2356861120 UFQYHCKWJCHSJF-UJWQCDCRSA-N 428.514 0.580 0 1 ICAF CC[C@@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(C)CC3)c2c1=O 36067293 QKCAOZJAJQLFNS-GFCCVEGCSA-N 441.579 0.617 0 1 ICAF O=C(C=Cc1ccc(O)cc1)OCc1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356617602 KFXQFMPBHLWREX-YYDGMXKLSA-N 448.424 0.033 0 1 ICAF C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCCN1CCOCC1 95566577 LZJYWHVVKFUVFY-OAQYLSRUSA-N 428.493 0.993 0 3 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)c12 13136669 MYXNWGACZJSMBT-XPVMQVPNSA-N 432.381 0.092 0 1 ICAF O=C(O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O 14807918 MOFOLNOWFPVLGZ-BNSVPJGFSA-N 446.364 0.142 0 1 ICAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCCN1CCCCC1 95906278 AWUGLSZAXBBVBG-YZGWKJHDSA-N 437.562 0.642 0 1 ICAF CNC(=O)c1nn(C)cc1NC(=O)c1nc(NCCOC)cnc1Nc1cncnc1 169701751 JRMVFCCUARVGSG-UHFFFAOYSA-N 426.441 0.414 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](CO)O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@@H]1O 238742788 TXIKDCCKEBXQGU-PCBOMVAZSA-N 446.452 0.721 0 1 ICAF endogenous,in-man OC[C@@H]1O[C@H](n2c(Br)nc(Br)c2Br)[C@@H](O)[C@H]1O 299806017 PFIVYLCJNNMZQJ-NMZBZYKDSA-N 436.882 0.782 0 1 ICAF COc1ccccc1-c1cc(OC)c(O)c(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356528530 YGNDHZPKLQTLBF-PNUKLQRASA-N 438.429 0.264 0 1 ICAF COc1ccc([C@@H]2CC(=O)c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 13322036 SBKZROAYFHGDCO-LOPMBQHNSA-N 432.425 0.580 0 1 ICAF in-man O=C(c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1)N1CCOCC1 206674082 KXOHNGPGIAFVME-RBRWEJTLSA-N 445.468 0.005 0 1 ICAF Cc1cc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587219875 PIGGRUYUWQPYBR-VHSXEESVSA-N 427.255 0.938 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2ccc(NC(=S)Nc3ccc(O)cc3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356549134 RXXQNQJTUPITEW-KCYAQADSSA-N 436.442 0.472 0 1 ICAF C[C@@H]1CCC[C@H](O)[C@]2(O)C(=O)C[C@H](O)[C@H]3OC(C=CC=CC=CC(=O)O)=C(C(=O)O1)[C@H]32 2356680616 OAVFOGVWUAUSDJ-BMUCCBAKSA-N 434.441 0.550 0 1 ICAF CC(=O)NCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(C(C)C)cc3)[C@@H]21 2356850962 QCKDZUDLFOJPPO-SPOLIRPYSA-N 434.562 0.236 0 1 ICAF COc1cc2c(cc1OC)[C@H](c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 84757920 HSQVOQSOKMWWKB-KRWDZBQOSA-N 427.504 0.502 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@@H]2CO)cc1 95905929 YQOLNOUJVKQQLG-BHIYHBOVSA-N 432.502 0.454 0 1 ICAF C[C@@H](Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12)C1CC1 1857618067 UCAADRNQVSQFOL-OQVGBFQUSA-N 448.502 0.116 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccccc3O)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@@H]1O 2356393236 DHRYGQDGKPIHQJ-MBTMIQNESA-N 432.381 0.783 0 1 ICAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@H](CCC(=O)O)C(=O)O)CC1 15958271 HLRNKNWIWDVDDM-FUHWJXTLSA-N 444.488 0.711 0 1 ICAF biogenic COc1ccc(-c2oc3ccccc3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 59762554 CXAPKJYBBQEZLT-FNHONLOCSA-N 430.409 0.647 0 1 ICAF Cn1nnnc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2CC[C@H]42)CC1 169365772 MQRACMAOAZHKAG-LHIBYTEYSA-N 425.537 0.556 0 1 ICAF Cc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 238767811 VZALAWNLGKUHQV-MIUGBVLSSA-N 446.408 0.358 0 1 ICAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356289722 YHGQONMGHPIBOB-OCBLOMHFSA-N 437.468 0.160 0 1 ICAF COc1c(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2c1=O 2356726033 QECTUHFMZXVESZ-POMTVIDWSA-N 446.408 0.353 0 1 ICAF CC[C@@H]1C=CC(=O)[C@]2(O1)O[C@]1(C(=O)N[C@](OC)(C(=O)c3ccccc3)[C@@H]1O)C(=O)[C@@H]2C 9306988 CNNROGBXIMCNSZ-BVLJQPSZSA-N 429.425 0.307 0 1 ICAF biogenic C[C@H](O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O 15969553 XZQUEDHAINZOCF-MORSLUCNSA-N 425.441 0.434 0 1 ICAF biogenic COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCN(C)CC3)O[C@@H](CO)[C@H]1O2 95900006 VOBZIGYVNKIIQF-VYXPOXFGSA-N 433.505 0.430 0 1 ICAF O=C(NC1=N[C@@H]2C=CC([N+](=O)[O-])=C[C@@H]2S1)C(=O)Nn1c(S)nc2ccccc2c1=O 102916677 KAQJRROPBLJEFR-NEPJUHHUSA-N 444.454 0.442 0 1 ICAF O=C(Cc1ccc(-n2cnnn2)nc1)N1CCN2C[C@H](c3ccc4nonc4c3)OC[C@@H]2C1 206947128 BZFLRKRZTBWDNX-QFBILLFUSA-N 447.459 0.420 0 1 ICAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@H](C)O)cc1 586938736 XKAGSNXWRBNXAQ-DIFFPNOSSA-N 429.462 0.948 0 1 ICAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1 618013163 KTSQESOFIWWGKJ-SPEDKVCISA-N 442.564 0.351 0 1 ICAF Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)C3CCCC3)O2)c1 95886989 FKGLBMYUGFJIMO-NCYKPQTJSA-N 448.564 0.795 0 3 ICAF O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c21 59776089 QKPKGDDHOGIEOO-PZOXBBDFSA-N 434.397 0.025 0 1 ICAF COC(=O)[C@@H](N)CSC(=O)[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O 95557835 IGKBQKYPQQFGFS-WMLDXEAASA-N 441.458 0.772 0 1 ICAF O=C(NO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 96937689 FAOLDZNVKXIZCS-LBPRGKRZSA-N 439.379 0.734 0 1 ICAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](N3C=N[C@@H]4C(=O)N=C(N)N=C43)C[C@@H]1O)OC2 169330646 JITUGLJBUCFZNS-RXBGIYLFSA-N 449.360 0.471 0 1 ICAF CN1CC[C@]23CC(=O)[C@@H](CC(=O)N4CCC(O)CC4)C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 221630007 VCJZZANQMGYSTF-UYUDKTIZSA-N 428.529 0.974 0 1 ICAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O 62225185 ZGARDTWSNATSAW-UIVXMWCNSA-N 444.396 0.195 0 1 ICAF OC[C@@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O)cc23)[C@@H](O)[C@H](O)[C@@H]1O 85958787 AFRWRFLTMADQHJ-KWLWEVDOSA-O 433.389 0.676 0 1 ICAF in-man O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@H]1CO)c1cnccn1 95677252 JKKDNXFJBMMQFP-AOIWGVFYSA-N 434.518 0.625 0 1 ICAF Cc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)c3cnccn3)O[C@@H]2CO)c1 95677912 LUVVHBIYDBULDN-VDZJLULYSA-N 434.518 0.792 0 1 ICAF Cc1cn([C@H]2C[C@H](O)[C@](CO)(n3cc(CSc4ccccc4)nn3)O2)c(=O)[nH]c1=O 103297625 FQTUZACIASVCTB-FRQCXROJSA-N 431.474 0.354 0 1 ICAF O=S1(=O)c2ccccc2-c2nn(CCNCCO)c3ccc(NCCNCCO)c1c23 29324081 UPYLFQADDXPDEV-UHFFFAOYSA-N 445.545 0.425 0 1 ICAF CN(C)S(=O)(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C 40430175 YEFIJEXZAWLRFG-UHFFFAOYSA-N 441.485 0.186 0 1 ICAF CC[C@H](C)[C@]1(O)CC(=O)O[C@H](C)[C@](O)(CC)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 86037147 RSAYAGSUOZFCIF-XCULBEQOSA-N 439.505 0.709 0 1 ICAF biogenic C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C\c4cc(CO)no4)C3)[C@H](C)[C@H]12 95554614 JUTMCDBWBVJWOH-UBLAAHRBSA-N 435.502 0.798 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1 95678006 ZAZOOTZCNDNOOW-QRQLOZEOSA-N 427.567 0.640 0 1 ICAF N[C@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587223507 WMCLYLIZIBLWDW-RNFRBKRXSA-N 449.208 0.908 0 1 ICAF CN1[C@H](CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)CNC(=O)[C@H]2[C@H]1CCN2CC1CC1 2356840133 MCLMFPQACUVQEL-TXTKFYIRSA-N 441.600 0.356 0 1 ICAF CC(C)CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1ccc2c(c1)OCCO2 199237030 SIUNJDWLXQKARV-IBGZPJMESA-N 425.507 0.915 0 3 ICAF COc1ccc([C@H]2CC(=O)c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 13322042 SBKZROAYFHGDCO-ADGPPEBISA-N 432.425 0.580 0 1 ICAF in-man CNc1ncnc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12 27553169 FQABQZAJQNHBSV-SKNMHBRKSA-N 435.270 0.406 0 1 ICAF COc1ccc2c(c1)O[C@@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@H]21 31500891 PVEMGMOWXQUWRD-UHGNYUERSA-N 432.425 0.484 0 1 ICAF CN(C)C(=O)C(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C 35017618 CHOCCPQSILUIBA-UHFFFAOYSA-N 445.451 0.184 0 1 ICAF NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)N[C@H](CCc1ccccc1)C(=O)O 38664807 FOJUHLDAXGNCIP-CEXWTWQISA-N 441.484 0.718 0 1 ICAF CNc1nc(C)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 40526013 PFVYXNYRQBWSTG-HRDYMLBCSA-N 439.258 0.051 0 1 ICAF CSc1ncnc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 40655829 MBNHRZOEDIGOLA-FXQIFTODSA-N 442.283 0.423 0 1 ICAF Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccc(N)cc2)c(=O)[nH]c1=O 40917205 ACRDKGKPOQZNDY-UHFFFAOYSA-N 438.506 0.665 0 1 ICAF C[C@@H]1O[C@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@H](O)[C@H](O)[C@@H]1O 253636560 RTCDNZWWJOWUPJ-SXPGISOYSA-N 431.485 0.050 0 1 ICAF COc1ccc([C@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1 257493294 NJODPRHPJQYTHX-BAHSQZRCSA-N 434.441 0.298 0 1 ICAF endogenous,in-man NS(=O)(=O)c1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c1 587186483 YETBCNDKMVXUNW-UHFFFAOYSA-N 447.214 0.763 0 1 ICAF O=C(NC[C@]1(O)CO[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@H]1O)c1ccccc1 1857612302 LYEKPAZTYARKGM-SUMDDJOVSA-N 440.905 0.539 0 1 ICAF COCCNC(=O)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@@H]1O 2356434645 ZMVSYKKWAXUHFQ-VYDRJQSISA-N 425.457 0.063 0 1 ICAF COc1ccc2cc(OC(=O)C3=NO[C@@H]4[C@H](O)C=C[C@H](O)[C@@]4(O)C3)c(O)nc2c1OC 2356683289 OMKNEUHCPGXFKG-WZKNIUJYSA-N 432.385 0.031 0 1 ICAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO 95676902 BMWSYQFQMBOYKL-XYJFISCASA-N 441.550 0.046 0 1 ICAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Cc3ccccc3)O2)CC1 95886806 MKXMJROONZPKJP-MBDNFAEBSA-N 445.560 0.529 0 1 ICAF NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCCc4ccccc43)ncn2)[C@H](O)[C@@H]1O 114583814 YFQGHRBQAWXYLL-QTAXSFQDSA-N 449.533 0.708 0 1 ICAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 2356427692 KEEWIHDTSNESJZ-NGIGFHQTSA-N 448.424 0.286 0 1 ICAF COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c3c1-c1ccccc1C[C@@H]3NCC2 2356520530 PPZMUQMLULQLGP-BLQSCZGESA-N 429.469 0.284 0 1 ICAF CCN1C[C@]2(COC)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 263591893 XRARAKHBJHWUHW-OIHRQBNESA-N 437.577 0.502 0 3 ICAF NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1c1cccc(OCCO)c1 36376668 UAODTMQYVLJEMK-QWFCFKBJSA-N 432.521 0.081 0 1 ICAF O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 59762338 JHCRUHWDZPSZCT-WQEIZXBSSA-N 432.381 0.050 0 1 ICAF 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]1CC[C@H](O)CC1 253681699 CHAUKSZLGMLATN-GRXKPLQHSA-N 437.489 0.422 0 1 ICAF Nc1nc(N)nc([C@@]2(CCC(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962657457 BWNOZDFLGZMSLO-NHCUHLMSSA-N 437.460 0.791 0 1 ICAF C=CN1CC[C@H]([C@]2(c3cnccn3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)C1=O 963225598 VOOGTTMLFQBIPY-MMAMFSCZSA-N 433.472 0.193 0 1 ICAF COc1cccc2c1C(=O)O[C@@H](c1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)C2 2356604279 WKVUMMHLFACFSW-JCDBWPDUSA-N 432.425 0.328 0 1 ICAF Nc1nc2ccc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 17003239 PEIIBFVUZRSFNO-CQSZACIVSA-N 440.416 0.560 0 1 ICAF CC(=O)O[C@@H]1[C@H]2[C@@](C)(O)CC[C@H](O)[C@]2(C)[C@H](O)CC/C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@]21O 40424052 XKQLUUAHCWUFFQ-ALSIPWBKSA-N 426.506 0.840 0 1 ICAF CCOc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49054646 RJQWYWWAUXUROK-PJRJUOCSSA-N 427.461 0.936 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 59586519 RSOCDQIPKCVNII-IMLLJANESA-N 430.409 0.714 0 1 ICAF biogenic,in-vitro O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12 59730147 SGEWCQFRYRRZDC-LJZWMIMPSA-N 432.381 0.092 0 1 ICAF CC(=O)O[C@@H]1[C@H](O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](O)[C@H](Oc4ccccc4)[C@]12C)[C@@H]3O 2356341870 ZFKQAAARPKOVGU-AAFUYTJASA-N 436.501 0.787 0 1 ICAF COC[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)[C@H](O)[C@H](O)[C@@H]1O 2356692645 FYNOXQCSBQYADJ-NBQBPRERSA-N 446.408 0.746 0 1 ICAF CN(C(=O)C(F)(F)F)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12 26383485 CDMMYFXWUKDJJX-SGMGOOAPSA-N 448.419 0.863 0 1 ICAF O=C1C[C@@H](c2ccc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc2)Oc2cc(O)cc(O)c21 65748013 DFIUUCDSSKATFP-YLENCYBYSA-N 448.380 0.075 0 1 ICAF in-man C[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O 166500715 SOSLMHZOJATCCP-ISGJERIJSA-N 432.381 0.783 0 1 ICAF C[C@@](O)(/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)[C@@H](C[C@@H](O)/C=C\C=C\C=C\CO)OP(=O)(O)O 169367188 JIAYUFWCNLGCTK-FUHYNTSNSA-N 446.389 0.026 0 1 ICAF CS(=O)(=O)Nc1ncccc1OCC(=O)NC[C@H](O)CN1CCc2ccccc2C1 1772600890 PSHGBXMSVLGIGY-KRWDZBQOSA-N 434.518 0.367 0 1 ICAF O=S(=O)(C1CC1)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1 1772652972 MAEVHSVRMUAWLW-UHFFFAOYSA-N 432.344 0.690 0 1 ICAF CN(C)c1ccc(C(=O)NC[C@@H]2O[C@H](CC(=O)NCc3cccnc3)[C@@H](O)[C@@H]2O)cc1 2356316157 JZMNSTCCTURBAX-KOUHRCEDSA-N 428.489 0.073 0 1 ICAF COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CN)nn2)CC1 8254033 CGDCHQJBAUHSHN-SXLOBPIMSA-N 439.564 0.805 0 1 ICAF biogenic COc1ccc2c(c1)O[C@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@@H]21 14488602 PVEMGMOWXQUWRD-WFYCFNDHSA-N 432.425 0.484 0 1 ICAF endogenous,in-man O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 95885174 PYGOWTWOKXISMI-JYAXBFRTSA-N 440.500 0.933 0 1 ICAF Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](N3C=N[C@H]4C(=O)N=C(N)N=C43)C[C@@H]1O)OC2 169330643 JITUGLJBUCFZNS-JDXVFJQASA-N 449.360 0.471 0 1 ICAF COC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)Nc1cn(C(N)=O)c2ccccc12)C(C)C 200841334 MQNZZQBMAPJVTD-ZLIFDBKOSA-N 444.492 0.815 0 1 ICAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 238749496 NLZCOTZRUWYPTP-KHSAKVFQSA-N 446.408 0.353 0 1 ICAF N[C@@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587217095 AXQQCVLULUTXAH-BQBZGAKWSA-N 448.661 0.678 0 1 ICAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356444698 FQJDYUXXUCWXLT-AFDQJQDHSA-N 430.409 0.689 0 1 ICAF O=C(NCCN1CCOCC1)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(F)cc3)S[C@@H]12 2356822030 FRINEZDUZZAXNP-WKULXVSPSA-N 438.525 0.268 0 1 ICAF CC(C)N1CC[C@@H]2[C@@H]1C(=O)NC[C@@H](CCC(=O)N1CCN(C3=CC=C[CH]N3)CC1)N2C 2356849090 OZUPEOLSCVWSCW-WOIUINJBSA-N 429.589 0.355 0 1 ICAF C[C@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 28761022 RFSMIFHLPWWGMD-OFKMHIMTSA-N 434.482 0.504 0 1 ICAF CCCCCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O 29333557 ZEGVONSJQMFGPU-BOLAHJDWSA-N 437.489 0.687 0 1 ICAF COc1nc(OC)nc(N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)n1 29474966 OBUPUGSJPRLUPW-UHFFFAOYSA-N 428.453 0.758 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)ccc1O 59733179 AIDCMCULKOAYOW-MXFMNQLRSA-N 448.380 0.403 0 1 ICAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc3c(c2)OCO3)O1)N1CCOCC1 95885159 ZWWQGPHGYNVZKG-LMVRJCEZSA-N 448.516 0.774 0 1 ICAF CCN1C[C@@H]2CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 169660244 RYSNVENXHOVMMC-QZWRMPGQSA-N 437.577 0.909 0 1 ICAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 195350491 ZCGVBFUBUYFDRG-ZYOFANERSA-N 435.480 0.624 0 1 ICAF CSCC[C@@H](N)C1=N[C@@H]([C@@H](SCCO)c2ccc(O)cc2)C(=O)N1CC(=O)O 584905631 UHNJBECKZOYAMH-KBMXLJTQSA-N 427.548 0.933 0 1 ICAF in-vitro Cc1cc(-c2ccc3ccnc(N)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 1772592873 XJLCQOFRXPYLTB-YGBDOONVSA-N 426.469 0.668 0 1 ICAF COc1ccc2c(c1)OC[C@H]1c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H]21 2356393056 XTGITRPPBNYFEE-NQGYGIHCSA-N 432.425 0.484 0 1 ICAF COc1ccc(OC)c(C(=O)OCc2ccccc2)c1O[C@@H]1C[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356635608 DKWMCVOTTUDOPP-STSJCENXSA-N 448.468 0.903 0 1 ICAF C=C1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@H]1C(=O)NCc2nc3ccccc3c(=O)n21 2356813998 BWPMUANDWXIZSP-JJEOQYAHSA-N 429.436 0.635 0 1 ICAF OCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](CO)O1 61926420 SEPSBJXZVGYVKL-WMLDXEAASA-N 428.449 0.351 0 3 ICAF C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C/C[C@@H](CC(=O)NCCO)C(=O)N1 169353628 RBRIDSDENRPBEF-OMJOCJKRSA-N 426.510 0.847 0 1 ICAF CN1CCN(CCCNC(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)S3)CC1 199191400 AXSRDAYETDADJD-OAQYLSRUSA-N 433.578 0.756 0 1 ICAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2O[C@]23[C@@H](OC(C)=O)[C@]2(C[C@]3(C)[C@H]1C)C(=O)O[C@@H](O)[C@]2(C)O 238732736 IRSGLSHNRLNRSY-JVNKVHBPSA-N 438.473 0.996 0 1 ICAF Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 254073937 ATCVFVUEODILGB-ITBLURSFSA-N 447.451 0.714 0 1 ICAF COCCCN=c1[nH]c(N2CC[C@@H](NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2 1857651539 LXUJXOIOIUORBA-CQSZACIVSA-N 442.476 0.479 0 1 ICAF COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(C4CCOCC4)C3)C2=O)cc1 2356290349 QJHLSWFCCHNNDZ-OALUTQOASA-N 443.500 0.011 0 1 ICAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1 2356432723 KDHGHCIPRVPBQF-NCOADZHNSA-N 426.437 0.678 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)Nc4cccs4)[C@H](O)[C@@H]3O2)cn1 2356498875 LNORXCKIACSRRR-LQZABQIISA-N 435.506 0.595 0 1 ICAF COCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 8583419 SJBVHQHDOXAKNN-UHFFFAOYSA-N 443.547 0.299 0 3 ICAF CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(CCN2CCOCC2)CC1 199215847 QFNMSLXQKUODNY-IBGZPJMESA-N 443.552 0.834 0 3 ICAF COc1ccc([C@@H]2CC(=O)c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15058166 SBKZROAYFHGDCO-NKLIMPNMSA-N 432.425 0.580 0 1 ICAF endogenous,in-man CC(C)[C@@H](NC(=O)COc1c(C(=O)O)ccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@H]1O 26745356 AOUFLZQXBYFGOZ-QXATTWAWSA-N 444.440 0.808 0 1 ICAF Nc1nc(OCCc2c[nH]c3ccc(F)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 28634982 VEJNLHIDLOHNST-NVQRDWNXSA-N 444.423 0.262 0 1 ICAF in-vivo CC(=O)OC[C@@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O 29341916 HGMGCNDUOVUOLD-NHCYSSNCSA-N 436.202 0.587 0 1 ICAF Nc1nc2[nH]c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 72124332 HFJKQKGKSRBCIM-NSHDSACASA-N 433.446 0.728 0 1 ICAF O=C(CNS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)NCCN1CCOCC1 73297889 UQXWGEFWXAUGFC-UHFFFAOYSA-N 448.545 0.851 0 1 ICAF N=C(N)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O 95562762 LOWYQYUPKIFVHK-RTBURBONSA-N 438.532 0.190 0 1 ICAF O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c21 95620857 ZTQGTBHHQGGBSV-LVEHSUOCSA-N 448.380 0.075 0 1 ICAF endogenous,in-man CC(=O)N1C[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)[C@H](F)C1 1772599900 VTJSSQAKYBEUTA-CVEARBPZSA-N 428.472 0.284 0 1 ICAF CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)c2ccc(O)cc2)C(OC(C)=O)=C[C@@H]1OC(C)=O 1857568704 KLGHNOQLWXQUIE-CGTJXYLNSA-N 443.430 0.337 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4Cc5ccccc5C4)[C@H](O)[C@@H]3O2)cn1 2356293863 LJDPDTYKENNFMQ-PTLNGURQSA-N 426.517 0.469 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc2c1C(=O)O[C@H](C[C@H]1CCC[C@@H](C)O1)C2 2356680207 YWXLVYJTSKDZPJ-LMIZSVGCSA-N 438.473 0.942 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 13132548 ZCOLJUOHXJRHDI-YSCIFQABSA-N 432.381 0.050 0 1 ICAF endogenous,in-man COc1cccc2c1CCC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13649520 XCOUSHQJELVFKS-HXLNDQMISA-N 427.461 0.936 0 1 ICAF O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc2c(CCc3ccc(O)cc3)cccc2o1 34208156 DGBRFSIRTBNPRP-VZWAGXQNSA-N 444.436 0.880 0 1 ICAF COc1ccc2c(c1)O[C@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@H]21 137747183 PVEMGMOWXQUWRD-WIFRCJSBSA-N 432.425 0.484 0 1 ICAF CC=CC=CC=C[C@H]1Cc2c(C)c(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2C(=O)O1 2356579050 PBPGIYOAFQEVSB-YSHZYJNVSA-N 448.468 0.649 0 1 ICAF N[C@@H](CCC(=O)N[C@H](CSCc1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O 4962314 IQORHLMJMXHNJX-QWHCGFSZSA-N 431.898 0.451 0 1 ICAF COc1cccc2c1CCC[C@@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271832 XCOUSHQJELVFKS-LVWULRLVSA-N 427.461 0.936 0 1 ICAF Cc1cc(=Nc2ncc(-c3cncs3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)cc(C)[nH]1 473108524 MVARZLLIKDETLM-QVDUIBETSA-N 428.518 0.714 0 1 ICAF N[C@@H](Cc1nc2ccc(Br)c(O)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587222718 ZMLHRAFFEIHVTD-IONNQARKSA-N 429.227 0.335 0 1 ICAF COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)CC(C)(C)C)[C@H](O)[C@@H](O)C2)C(N)=O)cc1 2356318720 RCUILLVZQUCZQT-JPLJXNOCSA-N 447.532 0.181 0 1 ICAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@H](c1ccc(O)cc1)O2 2356512584 YKLXLXHFKNDXOH-OSCLXRHKSA-N 448.424 0.286 0 1 ICAF O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3C[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 2356650626 LUASJEGCEVFBHI-PXCCPIEOSA-N 432.425 0.647 0 1 ICAF O=c1c(O)c(-c2ccc(O)cc2)oc2c(O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12 14645078 HSBPTANNLNRKFF-NVPQOEHLSA-N 434.353 0.100 0 1 ICAF CC(C)[C@@H]1NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)[C@@H](Cc4ccccc4)N[C@@H]32)NC1=O 35456986 DBNSETUPZTZJFY-MAHDGHQGSA-N 448.523 0.791 0 1 ICAF N=C(N)c1ccc(/C=C/C(=O)NCC(O)CNC(=O)/C=C/c2ccc(C(=N)N)cc2)cc1 45334658 JICJYMDYDRTCLP-YDWXAUTNSA-N 434.500 0.575 0 1 ICAF COc1ccc(-c2coc3c(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1 59728428 CJPPXZWWEOEKFP-UEZRVHFLSA-N 446.408 0.353 0 1 ICAF O=c1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 59762327 QJSUUYYTPBALTL-YTBPQBKGSA-N 432.381 0.050 0 1 ICAF COc1c(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c2c1=O 59762701 QECTUHFMZXVESZ-JMHNPADLSA-N 446.408 0.353 0 1 ICAF COc1cc2nc(N3CCC(CNC(=O)C(N)=O)CC3)nc(NC[C@@H](C)O)c2cc1OC 82119427 PQDMAHUDQLHZPC-GFCCVEGCSA-N 446.508 0.258 0 1 ICAF CC(C)N(Cc1cccc(C(=O)O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 1857556591 OTBUSJPTTNTNSB-WVSUBDOOSA-N 442.476 0.637 0 1 ICAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CC(=O)N3CCC(C)CC3)[C@@H](O)[C@@H]2O)cc1 2356319269 SJSHYHTUPLTLGH-PIKOESSRSA-N 426.535 0.411 0 1 ICAF Cc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 2356416502 VZALAWNLGKUHQV-YYDGMXKLSA-N 446.408 0.358 0 1 ICAF Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356599800 MNLPLDZTBYDDJA-PTYMBZAMSA-N 448.424 0.291 0 1 ICAF Nc1nc(=O)c2c([nH]1)NC=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 8577216 PBFPWYUZWUBHFX-LBPRGKRZSA-N 443.420 0.191 0 1 ICAF biogenic C[C@](CCC(=O)O)(NC(=O)c1ccc(CC[C@H]2CNc3nc(N)nc(N)c3C2)o1)C(=O)O 27880441 WVFMOCGMKPUTRR-CFMSYZGJSA-N 446.464 0.889 0 1 ICAF CO[P@]1(=O)OC[C@H]2O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]2O1 28246906 XMHMOPBDNAQNDJ-KDXKXDGGSA-N 430.091 0.599 0 1 ICAF C[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC(C)(C)C 43066430 IFAVHNWYRYOQAU-UDWGAGBNSA-N 446.397 0.317 0 1 ICAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)O2 587408341 MCCQSUMBSNDJGK-JFPJHGBESA-N 445.468 0.637 0 1 ICAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1)[C@@H]1C[C@H]31 25983703 ZWOLULVBRWRIAN-FGSPNWDHSA-N 443.573 0.988 0 1 ICAF N[C@@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221962 XEXVAFGPRRXQJU-WHFBIAKZSA-N 438.750 0.281 0 1 ICAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@@H]1O 2356295471 VTROAQOZFDPACB-QOXYCXOJSA-N 430.505 0.511 0 1 ICAF COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)NC(C)C)CCN1C(=O)c1cccn1C 25167226 XBCIQYVXGLAOPG-XIRDDKMYSA-N 433.509 0.480 0 1 ICAF biogenic Nc1ncnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1NC(=O)c1ccccc1 40488530 KKQRUORTZPUJJP-FXZYXXQUSA-N 449.265 0.220 0 1 ICAF CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H]1NCCc1ccc(O)cc1)C(=O)N1OCC[C@@H]1C(=O)O 70719369 FGRQKXSSOJOAGK-IMRCUXDRSA-N 435.477 0.397 0 1 ICAF CCOC(=O)c1c(C)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 103187041 DOMUIFJSLSRVGI-UHFFFAOYSA-N 428.427 0.223 0 1 ICAF C=c1c(C(=O)OC)c(O)/c(=C\c2ccc(CNC(=O)C(=O)OCC)o2)n1-c1ccccc1 169688820 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C[C@H]1O[C@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@@H](O)[C@@H](O)[C@@H]1O 169717617 RTCDNZWWJOWUPJ-BCAFCGOTSA-N 431.485 0.050 0 1 ICAF CN[C@@H]1C=CC(=C[C@H](NC(C)=O)C(=O)N[C@H](C=C2C=C[C@H](NC(C)=O)CC2)C(=O)O)CC1 2356605387 DXOBDIZQMJWEAT-IVAOSVALSA-N 444.532 0.706 0 1 ICAF N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O 2356817307 DJPXNKUDJKGQEE-FGTMMUONSA-N 427.457 0.328 0 1 ICAF O=C(O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 14807281 ZUWLOUKBEQEHEC-WXRGLTTHSA-N 446.364 0.142 0 1 ICAF COc1ccc2c(c1)O[C@@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3OC[C@H]21 59729354 PVEMGMOWXQUWRD-VTWPTRDNSA-N 432.425 0.484 0 1 ICAF in-man CC(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1CCc1ccc(O)cc1 84858064 IBJOXGCAQZPNTD-MIUGBVLSSA-N 434.441 0.264 0 1 ICAF C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 238745941 VQUPQWGKORWZII-LEQBGGHESA-N 434.397 0.333 0 1 ICAF C[C@@H]1O[C@H](Oc2c(-c3ccccc3O)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O 2356393239 DHRYGQDGKPIHQJ-UNBXMKLSSA-N 432.381 0.783 0 1 ICAF COCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@@H]12 2356823149 GJHQMDSANUKXNO-SEBNEYGDSA-N 433.452 0.641 0 1 ICAF COc1ccc([C@@H]2CC(=O)c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 13322040 SBKZROAYFHGDCO-VFLNTTJYSA-N 432.425 0.580 0 1 ICAF in-man CN(Cc1cnc2ncnc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 26386729 UVTFJYBNKBVDDC-CQSZACIVSA-N 439.432 0.686 0 1 ICAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCNC(=O)CCCCO 29050162 FSXUCZCCJCWBKR-QGZVFWFLSA-N 447.540 0.063 0 1 ICAF CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)O 31976806 PZIQDUSGQUZEBS-CYBMUJFWSA-N 428.444 0.165 0 1 ICAF biogenic,in-vitro CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(CO)CO)COC(CO)CO 95572371 DOSITNTZFCPAPR-UHFFFAOYSA-N 436.885 0.149 0 1 ICAF N[C@H](Cc1nc2cc(Br)c(F)cc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587219415 LBFKJSXOMVQCNS-RKDXNWHRSA-N 431.218 0.769 0 1 ICAF Nc1ccc(-c2ccc3nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1N 587221825 QPESTUYQZMIOQQ-ZBFHGGJFSA-N 440.460 0.698 0 1 ICAF CCCCCC(=O)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1772578946 IRKRVCQVYKTQHS-YHUYVZNPSA-N 445.465 0.766 0 1 ICAF Cc1cc(C)cc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)N4CCC(C(N)=O)CC4)[C@@H]32)c1 2356421221 CKSOSXQMFFOGAT-ZSXDVEMLSA-N 446.573 0.201 0 1 ICAF N=C1N[C@@H](CNC(=O)c2cc(Br)c(Br)[nH]2)[C@@H](c2c[nH]c(=N)[nH]2)N1 2356866699 WGWZEMUSMXGAPW-XPUUQOCRSA-N 446.107 0.643 0 1 ICAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccc2ccccc2c1 73298376 WSACNDDIZFLUJY-YWTNHNAXSA-N 448.368 0.544 0 1 ICAF COc1cc2c3c(c1)O[C@@H](c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C2)C3=O 587453294 NMKWYFZTTUSBLC-FARXQCSNSA-N 444.436 0.363 0 1 ICAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)c3cccc(F)c3)CN21 2356814937 CMPSZZCJWVOPRP-ZRNYENFQSA-N 446.523 0.914 0 1 ICAF Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13815176 UIPASAROPWUJRQ-NVQRDWNXSA-N 426.433 0.123 0 1 ICAF in-vivo CNC(=O)[C@@H]1O[C@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@@H](O)[C@@H]1O 40408603 BXGDBGZIXPLOEM-FLTUCWPJSA-N 432.868 0.765 0 1 ICAF OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@@H](O)[C@H]1O 59729419 VGSYCWGXBYZLLE-HKSIISMGSA-N 446.408 0.204 0 1 ICAF COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccccc1CC=C2CO 95573062 SABDCGUULUIQAJ-XNBWIAOKSA-N 430.453 0.473 0 1 ICAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)c3ccc(F)cc3)O2)CC1 95885968 QGIYAQZJDNFTBG-MHTWAQMVSA-N 449.523 0.739 0 1 ICAF O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 95905790 KECOIQLWSDUEEA-KBAYOESNSA-N 438.481 0.509 0 1 ICAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@H]1CO 95906165 XCLRSAYIFZTZGS-VYDXJSESSA-N 428.507 0.131 0 1 ICAF O=C(CC(=O)c1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1ccco1 103184329 KQYBTNJZRFKNJG-UJWQCDCRSA-N 442.804 0.273 0 1 ICAF CC(C)(C)[C@@H](O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21 210631982 YCFWAQNOAHQLAE-VZEFYGNVSA-N 427.505 0.648 0 1 ICAF OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@H]1O 238753416 VGSYCWGXBYZLLE-JOCCAYSWSA-N 446.408 0.204 0 1 ICAF COC[C@@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1 1857564104 IJSVCZYHNLULOH-LLVKDONJSA-N 444.897 0.487 0 1 ICAF C[C@@H]1O[C@H](Oc2cccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)c2)[C@H](O)[C@@H](O)[C@@H]1O 2356387339 PPYUYQHQAQWMGU-KGBAGLDJSA-N 432.381 0.783 0 1 ICAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@H](Oc2cc(O)cc(O)c2)[C@@H](O)[C@H](O)[C@H]1O 2356723947 XUJRENMDCSKMFE-VLQCVTHLSA-N 434.397 0.246 0 1 ICAF COC(=O)[C@]1(O)[C@H](O)[C@@]23CC[C@@]14N(C(=O)O)c1ccccc1[C@@]41CCN(CC[C@@H]2O)[C@H]31 2356737724 SULOEESYHUIYOE-GNFZHPRJSA-N 430.457 0.059 0 1 ICAF O=C(NCc1cccs1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]12 2356869381 XLIYWAJJJUONKR-WIZAYZPVSA-N 447.538 0.967 0 1 ICAF CCCCCNC(=O)[C@@H](Cc1ccc(OCCO)c(C(=O)O)c1)NC(=O)CCC(=O)O 29481289 UGRVYUUDTRPKIK-MRXNPFEDSA-N 438.477 0.954 0 1 ICAF CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(N)=O 204167796 LCDWPYBVAAYQJB-JLJPHGGASA-N 432.521 0.531 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c12 299830772 OPZYMWIKIFVZQB-JUHPOPGZSA-N 432.381 0.050 0 1 ICAF CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21 1857540254 HUMXMXKZASBHLD-UHFFFAOYSA-N 435.481 0.745 0 1 ICAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@H](O)[C@@H]2O1 2356317128 RMIGXOGQXYETRC-KOVXWOGCSA-N 433.427 0.629 0 1 ICAF COc1ccc(-c2coc3c(O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 2356651119 CJPPXZWWEOEKFP-XBJUMKJNSA-N 446.408 0.353 0 1 ICAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(CC(C)(C)C)C3)C2=O)cc1 2356759658 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427.684 0.542 0 1 ICAF COc1cc(C2=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@H]3O2)ccc1O 2356825627 HTEURQIXQJPYDI-TXCQNJFZSA-N 434.397 0.748 0 1 ICAF COc1ccc([C@@H]2Cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)O2)cc1O 39165724 VCSSIMKISKEQEO-BIPLRESBSA-N 448.424 0.034 0 1 ICAF NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 39805718 XDQGKIMTRSVSBC-YTQUADARSA-N 429.521 0.727 0 1 ICAF biogenic O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc3c(c2)OCO3)O1)N1CCOCC1 95885163 ZWWQGPHGYNVZKG-MDPIYQRISA-N 448.516 0.774 0 1 ICAF Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 169636434 OTEDOZYVCYGPKP-KUYMUNLLSA-N 448.424 0.291 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc2c1C(=O)O[C@H](C[C@@H]1CCC[C@H](C)O1)C2 2356680205 YWXLVYJTSKDZPJ-HSOYNPFYSA-N 438.473 0.942 0 1 ICAF COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3C2)c(O)c1 85931353 NJODPRHPJQYTHX-DICBMPQYSA-N 434.441 0.298 0 1 ICAF 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CN(C(=O)c1ccccc1)[C@@H](CO[P@](=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O 28876137 QDJXOFMYTNHCIR-RYUDHWBXSA-N 432.322 0.236 0 1 ICAF Cn1c([C@@H](O)CCC(=O)O)nc2ccc(N(CCO)CCSC[C@@H](N)C(=O)O)cc21 299854435 YXMBBXKFQUMGTB-CJNGLKHVSA-N 440.522 0.415 0 1 ICAF N[C@@H](Cc1nc2cc(Br)cc(F)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587223587 WVYJGMCPQWVPAY-IUCAKERBSA-N 431.218 0.769 0 1 ICAF CNC(=N)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772592402 PNYVEYBGNYSHSH-NRFANRHFSA-N 438.540 0.333 0 1 ICAF CC[C@@]12[C@@H]3O[C@@](C(=O)OC)([C@@H]4N(C)c5ccccc5[C@]45CCN(C[C@@H]3O)[C@H]51)[C@@H]2C(=O)OC 2356461921 ZFMNQBSVHNKDTE-RKGCKNRTSA-N 442.512 0.701 0 1 ICAF CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H](C(=O)NCCC(=O)O)C1 13602873 RMPDPJUTEPDOAS-GJZGRUSLSA-N 428.530 0.838 0 1 ICAF COc1cccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 95668643 LLZIIMPMUMOZEF-HOJAQTOUSA-N 447.513 0.760 0 1 ICAF COc1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O 238743109 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CCCCC[C@H](O)CCO[C@H]1O[C@@H](CO)[C@@H](C)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@](C)(CO)[C@@H]1O 14616795 WKMBZTIVAJAWBA-METZODBSSA-N 436.542 0.150 0 1 ICAF endogenous,in-man COc1ccc(C(=O)N2CCN(C(=O)NC(C)C)[C@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1 25429572 NJTMFUVWZLHPGF-MSOLQXFVSA-N 445.520 0.334 0 1 ICAF biogenic O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1)[C@@H]1C[C@H]31 25983712 ZWOLULVBRWRIAN-XUFBONQXSA-N 443.573 0.988 0 1 ICAF Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 26990211 UJOHADAORNAPJY-IRXDYDNUSA-N 433.486 0.329 0 1 ICAF COc1ccc2c(c1)CCC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48999423 BXOVOPVQYZMELM-PJRJUOCSSA-N 427.461 0.936 0 1 ICAF O=c1c(-c2ccccc2O)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 59728446 VEEIDCZENCXYKD-FZHKGVQDSA-N 432.381 0.050 0 1 ICAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1c[nH]cn1 84670517 UAYGKXFJYJQLIP-AEFFLSMTSA-N 448.524 0.813 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@H]1O2 95900120 KCSDGABLRDNFFK-AWGCWCAXSA-N 433.505 0.430 0 1 ICAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)C[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5 261087755 CWMQXBPTKBKIND-XHOVPGCESA-N 445.468 0.144 0 1 ICAF CCn1ccc(=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)cc1 377811079 GVRHVNGAWCQHRV-IUODEOHRSA-N 433.519 0.347 0 1 ICAF CS(=O)(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(=N)[nH][nH]2)CC1 1857558059 ZBRAESMLSDTBGL-UHFFFAOYSA-N 441.989 0.933 0 1 ICAF C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O 36178682 UDSQNOJFAXMKIA-RZFFKMDDSA-N 449.460 0.376 0 1 ICAF O=c1c(-c2ccccc2O)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12 85931437 VEEIDCZENCXYKD-FHKHNKIZSA-N 432.381 0.050 0 1 ICAF in-man CC(=O)O[C@H]1[C@@H](C)CC[C@@]2(O)[C@]3(C)C[C@@]4(O)O[C@]12[C@]1(O)[C@@]3(O)C[C@@](O)(C(C)C)[C@@]41C 100779540 DFYFOAFKHRTQLA-ULDCQEMJSA-N 426.506 0.220 0 1 ICAF endogenous,in-man CC(C)(C)[C@@H](O)C(=O)N1CC[S@](=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN 103269060 UKZQIULAVSWZTH-KPOHSRMJSA-N 429.970 0.781 0 1 ICAF O=c1c2ccccc2nc(-c2ccccc2Cl)n1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 105483841 RIQNUVCVXCAYSG-OYNZLANYSA-N 433.848 0.060 0 1 ICAF CSc1ncnc2c1nnn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 169324268 SZMPBDYAJIZZBE-XNIJJKJLSA-N 425.423 0.267 0 1 ICAF COc1ccc([C@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2=O)cc1 238739749 HFGKWDADYLJTEW-ZOHHHXSYSA-N 432.425 0.233 0 1 ICAF COC[C@@H]1C(=O)O[C@H]([C@H](O)CO)[C@H](C)C=C(C)[C@@]23O[C@H]4[C@H](O)[C@H](C)[C@H](O)[C@H]2[C@H]4C=C[C@H]13 2356335185 VQHBSPRDIQVOOD-HJNOQAJNSA-N 438.517 0.038 0 1 ICAF O=c1c(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2O)coc2cc(O)ccc12 2356340812 YSPIREOKHXYVQN-VLQCVTHLSA-N 432.381 0.050 0 1 ICAF COc1ccc(CCc2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1OC 2356385024 GMRCECHKJFTTSK-TWGBQZSLSA-N 436.457 0.373 0 1 ICAF COc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)N[C@H]4CCN(C(=O)C5CCC5)[C@@H]4C(=O)N3C2)cc1 2356563162 RVZGVEMNMQGTKQ-LULLPPNCSA-N 440.500 0.294 0 1 ICAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](O)[C@@](C)(CO)O4 13436922 KIEXBEYVKJHRFX-TWRVUUBYSA-N 444.436 0.975 0 1 ICAF biogenic O=c1cc(-c2ccccc2O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 59729823 LNUNSWVNHKOUNQ-QNDFHXLGSA-N 432.381 0.050 0 1 ICAF biogenic C[C@@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@@H]23 169396555 MLDFAXSXLVAFNZ-SYQPYDMJSA-N 429.436 0.734 0 1 ICAF O=C(/C=C\c1ccccc1)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2O)[C@H](O)[C@H](O)[C@@H]1O 238780403 HNOZXQFKIYWTHH-OQZCCUHSSA-N 432.425 0.328 0 1 ICAF NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@H](Oc2ccc(F)cc2)[C@H](O)[C@@H](O)C1 2356754250 PUOXTBGZGAQQHA-LWYYNNOASA-N 430.432 0.543 0 1 ICAF COC(=O)N1c2ccccc2[C@@]23CCN4CC[C@H](O)[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43 36454748 IICJDWBFZMYHKV-JPFPGMPJSA-N 444.484 0.147 0 1 ICAF COc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c12 38513986 OEZOKUSEUYXERJ-IWLDQSELSA-N 446.408 0.353 0 1 ICAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCCN1CCCCC1 95906283 AWUGLSZAXBBVBG-HOJAQTOUSA-N 437.562 0.642 0 1 ICAF CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCC[C@H]3C(=O)NCCN=C3C)CC2)cc1 103283991 HUQYFZMSSGMDNA-HXUWFJFHSA-N 449.577 0.938 0 1 ICAF CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C[C@@H]1NC(=O)[C@@H]2SCC[C@H]2N1 618015201 YSYIGIUWRLFRPK-WSTZPKSXSA-N 433.578 0.703 0 1 ICAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F 5812168 QUGIKFHGIQQZFD-VGMNWLOBSA-N 438.277 0.334 0 1 ICAF O=C(O)CC[C@@H]1NC(=O)[C@H]2C[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)CCN2C1=O 25202122 FZOJMTXXZQVZBL-FPMFFAJLSA-N 429.882 0.341 0 1 ICAF biogenic CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O 29040317 YBQQLLKWBSKWCA-HOUWJUEGSA-N 442.860 0.046 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)ccc1O 59733168 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CC(C)C[C@H](O[C@@H]1O[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O 2356408262 ZDXQXZRRNATKJX-BVDWHTQASA-N 440.445 0.272 0 1 ICAF NC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15969212 RYBHOTGPLVVVMF-SJORKVTESA-N 438.440 0.309 0 1 ICAF biogenic Nc1nc(N[C@H](Cc2ccccc2)C(=O)O)c2ncn(CCOCP(=O)(O)O)c2n1 40939538 CBLGZXFCZMHUJO-GFCCVEGCSA-N 436.365 0.668 0 1 ICAF COCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 82196440 HGSCITZTUXLQMN-UHFFFAOYSA-N 443.504 0.382 0 1 ICAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)c1ccncc1 95810192 NSEOCVGIAYKUAZ-ZWOKBUDYSA-N 444.536 0.970 0 1 ICAF COc1cc2c(cc1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)[C@H](Cc1ccc(O)cc1)N(C)CC2 238733982 MJOBAFUSEMBLSR-QUUXARLESA-N 431.485 0.990 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4cnccc4Cl)[C@H](O)[C@H]3O2)cn1 2356290402 RKPFHSYNQKIFAN-NGMIUWCPSA-N 435.912 0.550 0 1 ICAF CC(=O)O[C@@H]1[C@H](O)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H](O)[C@H](Oc4ccccc4)[C@@]12C)[C@H]3O 2356341872 ZFKQAAARPKOVGU-KQXGWTOBSA-N 436.501 0.787 0 1 ICAF Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356599798 MNLPLDZTBYDDJA-FYQPDEJQSA-N 448.424 0.291 0 1 ICAF O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 15259534 VPQWOQSQAVBHEV-BXUCOHMGSA-N 434.397 0.025 0 1 ICAF OC[C@@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@@H](O)[C@H]1O 59729414 VGSYCWGXBYZLLE-GTSAVVQJSA-N 446.408 0.204 0 1 ICAF O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1 95677004 NDIHUDUSPABKLT-CGTJXYLNSA-N 436.465 0.285 0 1 ICAF Nc1ncnc2c1nc(NCc1ccc(-c3cccnc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 144518800 SMRRGNCWJFQTPB-QTQZEZTPSA-N 449.471 0.694 0 1 ICAF CS(=O)(=O)Nc1ccc(OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)cc1 218909265 AREUEDUWUXSUMN-IBGZPJMESA-N 433.530 0.972 0 1 ICAF COc1c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12 2356438013 OTDHQWNGVGMRJA-XALJQRGNSA-N 446.408 0.395 0 1 ICAF CN1C(=O)[C@]2(O)c3c([nH]c4ccc(Cl)cc34)[C@]3(O)C(=O)c4ccccc4N3[C@@]2(O)C1=O 2356735216 DVSNOCJHTJXNRI-QHAWAJNXSA-N 439.811 0.558 0 1 ICAF NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O 28021075 HXRGJHRBSVGFAN-IRXDYDNUSA-N 433.509 0.003 0 1 ICAF CCS(=O)(=O)c1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 587217917 DHZIMWCXDNYFHL-CMPLNLGQSA-N 426.451 0.181 0 1 ICAF C[C@@H]1O[C@H](O)[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H]1O 2356639005 ADGKVPFTEYUPDW-XLMVXWDWSA-N 432.381 0.783 0 1 ICAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=O)c3cccc(F)c3)CN21)NCc1cccnc1 2356825735 HFLZMGMQZVVJRN-AQNXPRMDSA-N 439.491 0.988 0 1 ICAF CCCCCNC(=O)[C@H](Cc1ccc(OCCO)c(C(=O)O)c1)NC(=O)CCC(=O)O 13473177 UGRVYUUDTRPKIK-INIZCTEOSA-N 438.477 0.954 0 1 ICAF Cn1c(=O)c2c(nc3n2CCCN3CCCN2CCN(c3ccccc3)CC2)n(C)c1=O 33894145 AWUMJRBCRRADSO-UHFFFAOYSA-N 437.548 0.856 0 1 ICAF NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@H](Oc2ccc(F)cc2)[C@H](O)[C@H](O)C1 33914055 PUOXTBGZGAQQHA-ZGXWSNOMSA-N 430.432 0.543 0 1 ICAF biogenic C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O 38185600 SOSLMHZOJATCCP-PVFUPILZSA-N 432.381 0.783 0 1 ICAF Cc1c(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c(C(=O)CCc2ccc(O)cc2)c1O 95099450 CGPSNXGQDOLSHT-IBUWVLCJSA-N 448.468 0.751 0 1 ICAF biogenic,in-vitro C[C@@H]1O[C@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)[C@H](O)[C@@H](O)[C@H]1O 253636557 RTCDNZWWJOWUPJ-SFTLMYTLSA-N 431.485 0.050 0 1 ICAF O=C(NCCCN1CCOCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 23212121 YLKWBXJRKPJHKE-UHFFFAOYSA-N 448.545 0.765 0 1 ICAF CC(C)NC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)C[C@@H]1C(=O)N[C@H]1CCCNC1=O 25430343 QUYMJLKZNFEQLS-ZWKOTPCHSA-N 440.504 0.197 0 1 ICAF biogenic O=c1c(O)c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12 31166749 OIIVLLGYOWZKFZ-UEAVMXHRSA-N 434.353 0.100 0 1 ICAF Cc1c(C(=O)N2CCC(S(=O)(=O)C(C)C)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857615447 IQGGVIOSOCCZIS-UHFFFAOYSA-N 432.506 0.945 0 1 ICAF Cc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 2356416501 VZALAWNLGKUHQV-KMKNWIINSA-N 446.408 0.358 0 1 ICAF COc1ncccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@H]1O 2356574807 NRCTWYZTAAIILW-YONAWACDSA-N 427.448 0.723 0 1 ICAF CC(C)OC(=O)[C@@H](N)CCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O 32138268 CUISBYJUBBRLGB-BAHXQUAYSA-N 425.511 0.035 0 1 ICAF CN(C)Cc1cn([C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccc5cccnc45)CO[C@@H]32)nn1 36366465 ASJBGPGKAJNZIJ-LNKGRISISA-N 444.517 0.574 0 1 ICAF biogenic COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(C)(C)C)NC(=O)[C@H](C)NC(C)=O 64490621 BWVFADPGAHLHBC-YDHLFZDLSA-N 428.530 0.006 0 1 ICAF CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3[C@@]1(O)[C@@H](O)CO)C(=O)N2 87722297 DLNKXEVJGWFQNI-AFGPESIYSA-N 431.470 0.267 0 1 ICAF OCCc1cn(C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 169353811 FCQAUGSRRLJYKH-FQEVSTJZSA-N 433.463 0.908 0 1 ICAF COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@@H](c1ccc(O)cc1)O2 257679251 YKLXLXHFKNDXOH-JZWFZSPOSA-N 448.424 0.286 0 1 ICAF endogenous,in-man Cc1cc(Br)c2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 587219800 PALSWCRLNRLUCA-NXEZZACHSA-N 427.255 0.938 0 1 ICAF CC(=O)N1CC[C@H](NS(=O)(=O)c2cccs2)C[C@H]1C(=O)N[C@H](CC(C)C)C(N)=O 8295023 FLTFXZHPDBSLHR-ZNMIVQPWSA-N 444.579 0.422 0 1 ICAF biogenic N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)CC2)cn1 36107713 RSPXXOXOIPMFSE-QGZVFWFLSA-N 444.536 0.644 0 1 ICAF O=C([C@@H]1O[C@H](n2cnc3c(NN4CCCCC4)ncnc32)[C@@H](O)[C@@H]1O)N1CCCCC1 38156473 CIZIQKSIAIBXKL-MFCZKXCZSA-N 431.497 0.271 0 1 ICAF C[C@@H]1O[C@@H](Oc2c(O)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2O)[C@H](O)[C@H](O)[C@H]1O 138886958 WCCFYKHUFSLEFP-XCGBVFNNSA-N 448.380 0.489 0 1 ICAF CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCc2cccc(F)c2)[C@@H](O)[C@@H]1O 169729011 RHSIETIEHQQGAC-NEULZYRMSA-N 436.831 0.596 0 1 ICAF COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 238778739 QLZMOQILAYMPIF-OCVXTVMPSA-N 446.408 0.353 0 1 ICAF Cc1cc(Br)cc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12 587219829 PBSQPSBBZKZPLS-NXEZZACHSA-N 427.255 0.938 0 1 ICAF COc1ccc(O[C@@H]2C=C(C(=O)N[C@H](Cc3ccc(O)cc3)C(N)=O)C[C@H](O)[C@H]2O)cc1 2356322186 CCVRNXGHBVVNJT-PLACYPQZSA-N 442.468 0.413 0 1 ICAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCN(C)CC4)[C@@H](O)[C@H]3O2)cc1 2356403368 HFQVITORXYDXOS-JITRPMOWSA-N 433.549 0.671 0 1 ICAF Cc1cc(Br)c(O[C@@H]2C=C(C(=O)NCC(N)=O)C[C@H](O)[C@H]2O)c2c1CCC2 2356570001 UZWXAJRKMYDDMI-ZMSDIMECSA-N 439.306 0.647 0 1 ICAF O=C1CCCN1CCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3F)C2)C1=O 2356770218 APIHYZAWZYBGNH-IEBWSBKVSA-N 444.507 0.197 0 1 ICAF CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](C)C[C@@H]1C[C@H](C)[C@@H]2CCC(C)=C[C@@H]2O1 2356867090 VRMQEAKUIZSPBV-MQNBZRFXSA-N 427.538 0.875 0 1 ICAF O=C(CCCN1C(=O)c2cccnc2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 3959093 BQRRUJHHMVPWSQ-UHFFFAOYSA-N 434.452 0.898 0 3 ICAF O=c1cc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)oc2cc(O)cc(O)c12 14807638 ICLVCWSZHUZEFT-DARKYYSBSA-N 432.381 0.050 0 1 ICAF endogenous,in-man COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1O 14811712 WACBUPFEGWUGPB-KMHBYZIFSA-N 446.408 0.353 0 1 ICAF endogenous,in-man Nc1nc(NC(=O)CCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 29319224 VQXSQGWCUHTPSZ-BGIGGGFGSA-N 434.497 0.709 0 1 ICAF COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 59761742 YLOZPZMPWNUOJV-RBTCRBIMSA-N 446.408 0.353 0 1 ICAF COc1cc2c(cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 85645147 XEQGVTGXVSLXEB-KRHOYLTPSA-N 448.424 0.286 0 1 ICAF biogenic,in-vitro CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 95900115 KCSDGABLRDNFFK-VYXPOXFGSA-N 433.505 0.430 0 1 ICAF O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12 136897571 BBPVLQOHFINNBJ-QSOFNFLRSA-N 432.381 0.050 0 1 ICAF COc1cc(O)c2c(c1)O[C@@H](c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CC2=O 169636406 MSNZOIOBTIHJTL-PMCGBCEASA-N 448.424 0.286 0 1 ICAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(O)nc(N)nc3[nH]2)C(C)C)cc1 586938841 RMXXJJCUQPIUCU-CYBMUJFWSA-N 433.494 0.952 0 1 ICAF Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)cc1 1857615503 RXJJNUZQTNCKFP-RBUKOAKNSA-N 443.525 0.930 0 1 ICAF COc1cc2ccc(=O)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O 2356438471 HGBYNWRYZOUPGR-ZKIDJSGLSA-N 438.385 0.122 0 1 ICAF OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356857849 SNGNSJWVINEVCL-JRBOJVLQSA-N 434.397 0.095 0 1 ICAF OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O)C(=C2C=C[C](O)C=C2)O3)[C@@H](O)[C@H](O)[C@H]1O 2356872706 VFBDOPAEVTUNAC-KYHREEPGSA-N 433.389 0.147 0 1 ICAF CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C 9722793 ARILWXSXWQVZES-UHFFFAOYSA-N 430.530 0.990 0 3 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 13514735 KMOUJOKENFFTPU-OSTWSGHESA-N 432.381 0.050 0 1 ICAF NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1 14949920 GMMQNHGQPIAYGD-UHFFFAOYSA-N 449.485 0.278 0 1 ICAF O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c21 65748017 BDCRTIDKZGEVEN-TYWALRRJSA-N 448.380 0.075 0 1 ICAF in-man OC[C@@H]1O[C@@H](Oc2ccc(-c3[o+]c4cc(O)cc(O)c4cc3O)cc2O)[C@H](O)[C@H](O)[C@@H]1O 86047089 CSNMEDJMOXSNRZ-HMPZBHLVSA-O 449.388 0.382 0 1 ICAF in-man CN(C)CCCNC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1 95905514 ULDPNUVREOZCAV-RYQLBKOJSA-N 431.530 0.471 0 1 ICAF C[C@@](O)(/C=C/COC(=O)/C=C\CO)[C@@H](C[C@@H](O)/C=C\C=C\C=C\CO)OP(=O)(O)O 169342601 YDLACQOBCBZLNY-YJTVYWMHSA-N 448.405 0.275 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12 2356445412 ATZZRHLIRRPCRD-BYBILRNQSA-N 432.381 0.092 0 1 ICAF O=c1c(-c2ccccc2O)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 14811676 VEEIDCZENCXYKD-MKCNHSFFSA-N 432.381 0.050 0 1 ICAF endogenous,in-man Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 34860339 WNUPBZHQNIOAGA-UHFFFAOYSA-N 439.563 0.325 0 1 ICAF NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)O 39805721 XDQGKIMTRSVSBC-NZSAHSFTSA-N 429.521 0.727 0 1 ICAF biogenic OC[C@@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@@H](O)[C@@H](O)[C@@H]1O 59729405 VGSYCWGXBYZLLE-YFFYLAFASA-N 446.408 0.204 0 1 ICAF COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccncn3)O[C@H]2CO)c1 95668379 IZDDEQQHNYWURQ-QYZOEREBSA-N 427.461 0.998 0 1 ICAF O=C(NCCN1CCCCC1)[C@H]1N[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]2[C@@H]1CO 95884546 FYGMFPVOHAHUKR-MPJJRAAHSA-N 437.544 0.764 0 1 ICAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc43)[C@H](O)[C@@H]2O)n1 299866021 VBEDZGFOGYYFAA-VAKQMTRESA-N 427.469 0.425 0 1 ICAF CC=CC=CC=C[C@H]1Cc2c(C)c(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2C(=O)O1 2356579048 PBPGIYOAFQEVSB-FKYDVXSLSA-N 448.468 0.649 0 1 ICAF CN1[C@H]2CCN(Cc3ccc(CO)o3)[C@H]2C(=O)NC[C@H]1CCC(=O)NCc1ccco1 2356855384 RCSLCEJBNVURTD-MFMILTCTSA-N 430.505 0.835 0 1 ICAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCCCc2ccccc2)[C@H]1O 13766372 UJEDGPKFDAGKNP-HRWHDRTOSA-N 426.477 0.557 0 1 ICAF CNc1nc(Cl)nc2c1ncn2[C@H]1CC1(COP(=O)(O)O)COP(=O)(O)O 13864035 IKGWLEDSKVGOTE-LURJTMIESA-N 443.677 0.671 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCC(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 28761020 RFSMIFHLPWWGMD-JZIAOANKSA-N 434.482 0.504 0 1 ICAF Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCCONC(=N)N 33970366 DUSCVKVQRZKLMM-UHFFFAOYSA-N 427.509 0.226 0 1 ICAF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2 38969398 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O=C(Cc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(CN3CCNCC3)on2)CC[C@H]1O 2356344834 GMINONGQGIZETJ-FCEUIQTBSA-N 428.533 0.890 0 1 ICAF CC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)CC(C)C)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H]1O 2356590231 HNNKYBNBYRASRR-QUTUUGMOSA-N 430.494 0.877 0 1 ICAF COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(C)C)CC(=O)N2 752104 ZJELPPZZNOWSDL-HXUWFJFHSA-N 448.520 0.571 0 1 ICAF O=c1c2ccccc2nc(-c2ccccc2Cl)n1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 17194001 RIQNUVCVXCAYSG-OREBXVKISA-N 433.848 0.060 0 1 ICAF CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@H](N)Cc1ccc(O)cc1 29463634 JBTCMLHZDGITIS-NHCUHLMSSA-N 426.517 0.632 0 1 ICAF CCCC(=O)OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC 40860042 DTPHGSQWPXFANX-NVAYWJMMSA-N 431.482 0.975 0 1 ICAF Cc1nc(N[C@H]2CCc3ccccc32)cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1 114583948 OKAPITQHBBFIQK-QTAXSFQDSA-N 449.533 0.627 0 1 ICAF COc1ccc2c(c1OC)[C@]1(C=C(CO)O[C@H](CN3CCOCC3)C1=O)N(C)[C@@H](C)C2 962633672 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CCCCOC(=O)N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763394 SRRJCHGGTPFZSS-GDBMZVCRSA-N 433.465 0.949 0 1 ICAF O=C(NOC[C@H](O)CO)c1ncncc1Nc1ccc(I)cc1F 169337217 MIYWBGNFRMYPAU-SECBINFHSA-N 448.192 0.979 0 1 ICAF COc1cccc(CCNS(=O)(=O)NS(=O)(=O)NCCc2cccc(OC)c2)c1 28096819 OLVXERSWXVNCDB-UHFFFAOYSA-N 443.547 0.747 0 1 ICAF O=c1nc(O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 254144208 IUMAVLBFWDFTEU-ITBLURSFSA-N 448.435 0.838 0 1 ICAF CN(C)S(=O)(=O)c1ccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2c1 586936078 MSCNJNMPWDNYOV-UHFFFAOYSA-N 437.503 0.244 0 1 ICAF Cc1cccc2c(Cn3cc(Cn4cnc5c4c(=O)n(C)c(=O)n5C)nn3)cc(O)nc12 1857561577 FQZTYHNZVBGFQU-UHFFFAOYSA-N 432.444 0.684 0 1 ICAF CC(=O)O[C@@H]1[C@H]2[C@](C)([C@@H](O)CC[C@@]2(C)O)[C@H](O)CCC(C)=C[C@@H]2OC(=O)[C@@H](C)[C@@]21O 2356650953 XKQLUUAHCWUFFQ-HZJXTMNKSA-N 426.506 0.840 0 1 ICAF O=C(O)CCC(=O)c1ccc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)cc1 95564576 NRTTYZCYQDVOFD-FXILAVBZSA-N 446.452 0.718 0 1 ICAF COc1ccccc1N1CCN(CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1 96301062 ZUCJFDAHTYHJNA-UHFFFAOYSA-N 437.504 0.376 0 1 ICAF in-vitro COC[C@@H]1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@H]3O 2356462278 MDENNICXVBURAU-CKRVFUKQSA-N 438.517 0.494 0 1 ICAF CN(C)S(=O)(=O)c1ccc(NCCCNCCCCNCCCN)c2nonc12 43013968 MLIIFECPJZCAMR-UHFFFAOYSA-N 427.575 0.583 0 1 ICAF O[C@@H]1[C@@H](COc2cccc(F)c2)O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 49019621 DMXJNVKAUIRESA-IBEFBCMPSA-N 431.424 0.864 0 1 ICAF O=C1c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC[C@@H]1c1ccc(O)cc1 95620826 SMUUTIXQVTUCJD-ZJIWIORTSA-N 432.381 0.022 0 1 ICAF endogenous,in-man Cc1cc2nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2cc1Br 587217815 DNBXLWQUZYHUMK-VHSXEESVSA-N 427.255 0.938 0 1 ICAF C[C@@H]1O[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H]3OC(C)(C)O[C@H]23)[C@@H](O)[C@H]1O 2356528619 BGVFJCAGCCQRMA-MNXANHTMSA-N 440.489 0.681 0 1 ICAF CN(CCO)[C@@H]1CN(Cc2cn(Cc3ccccc3C(F)(F)F)nn2)S(=O)(=O)C1 96020604 WRGUUCKEVHWWOY-OAHLLOKOSA-N 433.456 0.783 0 3 ICAF CC(=O)OC[C@H]1O[C@@H](n2cc(C(F)(F)C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1OC(C)=O 27657363 RHPJLJHDAUNHOH-GMTAPVOTSA-N 430.282 0.973 0 1 ICAF CCNc1nc(NC(=O)CC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 29319030 PFZHYDAXUZUAEO-BGIGGGFGSA-N 434.497 0.779 0 1 ICAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CN(S(=O)(=O)c2cn(C)cn2)C1 95865220 YFOCIUCYQKOHOF-INIZCTEOSA-N 431.518 0.831 0 1 ICAF CCOP(=O)(CCCn1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)nn1)OCC 103281618 ZBJAIBMHVBEIIJ-UHFFFAOYSA-N 439.413 0.730 0 1 ICAF COc1cc2c(=NC3CCN(C)CC3)nc(N3CCCN(C)CC3)[nH]c2cc1C(N)=O 1857580989 NHEULNLHTGCYGU-UHFFFAOYSA-N 427.553 0.807 0 1 ICAF O=c1cc(-c2ccc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12 2356508493 HNKDRQSWUIOLPD-PPQDBTBKSA-N 432.381 0.092 0 1 ICAF CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1c2ccc(O)cc2O[C@@H]1Cc1ccc(O)cc1 2356756276 NYWDXRKGBVXINM-CPIJNGAXSA-N 434.441 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COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 40564988 OZEGLEDTEVDFRH-LBPRGKRZSA-N 442.423 0.724 0 1 ICAF C[C@@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)nc1 40762413 HENQDYITXADQME-CXAGYDPISA-N 432.525 0.500 0 1 ICAF Cc1cc(COC[C@H]2O[C@@H](n3cnc4c(N[C@H]5CCOC5)ncnc43)[C@H](O)[C@@H]2O)no1 49016260 UFKMTUDKHYLTIC-KFAHYOAQSA-N 432.437 0.160 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)ccc1O 59733186 AIDCMCULKOAYOW-YXGISUJOSA-N 448.380 0.403 0 1 ICAF CNC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1 95921403 SDEUQAIXWAGFLP-AZUAARDMSA-N 442.564 0.472 0 1 ICAF in-vitro CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](O)[C@H](O)CO)[nH]c4c3)cc2)CC1 586890350 NRQXQNYAXXOELJ-RTWAWAEBSA-N 439.516 0.949 0 1 ICAF COc1ccc([C@@H]2Cc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1 2356399650 CQQWKLDNRLSJJV-OBWSWKJSSA-N 448.424 0.034 0 1 ICAF CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1 29463630 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COc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1)C(=O)C[C@@H](c1ccc(O)cc1)O2 104896738 NEPMMBQHELYZIW-WYLVDGFDSA-N 448.424 0.286 0 1 ICAF CC(C)=CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@@H]1C(=O)N[C@H](Cc1cccs1)C(N)=O 2356320593 SNYCLFPAIPBTPP-LZLYRXPVSA-N 449.577 0.904 0 1 ICAF O=C1CCCN1CCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(Cc3cccs3)C2)C1=O 2356450532 YXIONQDYAKWLDG-DOTOQJQBSA-N 432.546 0.119 0 1 ICAF CC(C)[C@H](NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819303 ASGHIPSJIOETFI-DVXDUOKCSA-N 444.440 0.808 0 1 ICAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4cccc(F)c4)[C@@H]3C(=O)N2C1)C1CCC1 33859476 DVTYBPXSYQMANF-XDNAFOTISA-N 428.464 0.424 0 1 ICAF biogenic CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC2CCCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 103173868 IACNHQLYSARMKX-LASHMREHSA-N 429.466 0.992 0 1 ICAF COP(=O)(N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC 138816138 VEWSCWAQAWNFDD-TZMCWYRMSA-N 441.381 0.414 0 1 ICAF 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238770229 PENWMDFDBSBQGR-MNATUIHESA-N 434.397 0.246 0 1 ICAF COc1ccc(C(=O)N2C[C@H]3COCCN3C3(C2)CN(C(=O)N2CCOCC2)C3)cc1 2356359143 DNGFGADLJYNOSR-SFHVURJKSA-N 430.505 0.358 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356629634 MMIBOZXVZLENRZ-XLIFZOOWSA-N 430.365 0.437 0 1 ICAF COCCNC(=S)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(C2=CC=C[CH]N2)CC1 2356869485 XMTOTNUFLULZEM-VAMGGRTRSA-N 433.646 0.587 0 1 ICAF O=c1cc(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2)oc2cc(O)cc(O)c12 43012970 ICLVCWSZHUZEFT-KTIPNOMGSA-N 432.381 0.050 0 1 ICAF in-man COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1 59776740 KEEWIHDTSNESJZ-PMCGBCEASA-N 448.424 0.286 0 1 ICAF O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1cnccn1 95677247 JKKDNXFJBMMQFP-ZIFCJYIRSA-N 434.518 0.625 0 1 ICAF O=c1cc(-c2cccc(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 238753163 ACBOFPQSBWBAQR-QNDFHXLGSA-N 432.381 0.050 0 1 ICAF CC(C)C[C@@H](O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O 238784615 ZDXQXZRRNATKJX-GZHJRRSDSA-N 440.445 0.272 0 1 ICAF NCC[C@H](O)C(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 11524782 GSIKORCYGHASIC-YOEHRIQHSA-N 443.497 0.269 0 1 ICAF O=c1c(-c2ccccc2O)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c12 14811670 VEEIDCZENCXYKD-KDJJVYBXSA-N 432.381 0.050 0 1 ICAF endogenous,in-man CC(=O)c1ccc(NC(=O)N2CCN(C(C)=O)[C@@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1 25428094 NFRLMIFVXCWBMI-QZTJIDSGSA-N 429.477 0.349 0 1 ICAF biogenic O=C(NC(=O)Nc1ccc(N2CCOCC2)cc1)NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 28820246 UNSYRRHQAWHTJI-FXUDXRNXSA-N 432.433 0.759 0 1 ICAF Cc1nc2[nH]c(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc2cc1Br 587221050 UNTYNOYOMDVKIC-RKDXNWHRSA-N 428.243 0.333 0 1 ICAF COc1ccccc1CNC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cnn(C)c3)O[C@H]2[C@@H]1O 2356295465 VTROAQOZFDPACB-ILMFXRJHSA-N 430.505 0.511 0 1 ICAF COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)c(C(=O)OC[C@H](O)CO)c1O 2356803354 WZYZAQUJHLHSOR-SNVBAGLBSA-N 436.369 0.345 0 1 ICAF COc1ccccc1N1CCN(C(=O)[C@@H]2CN3CC[C@H]2C[C@H]3Cn2cc(CN)nn2)CC1 2356813377 CGDCHQJBAUHSHN-YSIASYRMSA-N 439.564 0.805 0 1 ICAF Cc1cc(C)cc(Cn2cc(CN3C[C@@H](N4CCN(CCO)CC4)CS3(=O)=O)nn2)c1 96020901 GXCFBTWWNYTKEH-OAQYLSRUSA-N 448.593 0.067 0 3 ICAF Cc1c(Br)cnc2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc12 587217546 DFKLMPXFBZXSDJ-DTWKUNHWSA-N 428.243 0.333 0 1 ICAF CCOC(=O)[C@@H](CCC(=O)OC)[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963211561 CJSRZKUJGJBJPI-RVKPGKEFSA-N 432.477 0.515 0 1 ICAF CC(=O)OC[C@H]1O[C@H](OCCCCCCO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857623747 YMQPDZJLWURWGM-RMMWZPCPSA-N 448.465 0.639 0 1 ICAF CS(=O)(=O)c1ccc(OC[C@@H]2C[C@H](NC(=O)COc3ccccc3)[C@H](O)[C@@H]2O)cc1 2356290130 KBOCVFVCZOVXBY-PXNLJIHASA-N 435.498 0.774 0 1 ICAF COC[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@@H](OC)[C@@H]1OC)[C@H](OC)[C@@H](C)OC 2356638240 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CCOC(=O)COCC(=O)N1CCC2(CC1)CCN(c1ccc(C(=N)NO)cc1)C2=O 26172829 YBWPWMCDILCCST-UHFFFAOYSA-N 432.477 0.916 0 1 ICAF O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@@H]1CO)c1cnccn1 95905823 IDVPXZIEQXDUFK-YXJHDRRASA-N 438.481 0.623 0 1 ICAF O=C1C=C2[C@H]3[C@H](ON4[C@@H]3CC[C@@H]4[C@]34C[C@H](O)C=CC3=CC(=O)O4)[C@@H]3C[C@@]2(O1)[C@H]1CCCN31 169652691 GYWKMAFWURYJGH-PWOWZCDXSA-N 438.480 0.765 0 1 ICAF COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@H]1C[C@@](O)([C@@H]2CN2)CC(=O)[C@]31O 14858594 UYHQCZYRKRLVIT-XFUVKWLYSA-N 445.424 0.430 0 1 ICAF O=C(NCc1ccccc1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 95797252 FHOJCHSNGYYUHF-NTSGDEEZSA-N 445.479 0.759 0 1 ICAF O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2[C@H]2C[C@H]23)S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 195454425 ZWOLULVBRWRIAN-GXUNQHPWSA-N 443.573 0.988 0 1 ICAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963493031 UUIIIROGLKOTNI-MPMWTEJESA-N 440.452 0.763 0 1 ICAF 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446.508 0.618 0 1 ICAF CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSCC(F)(F)F)[C@H]2SC1 141963828 AWOIRBSZRANWAS-BXKDBHETSA-N 428.410 0.584 0 1 ICAF CC1=C(c2ccc3nc(-c4cccc(S(=O)(=O)NCC(N)=O)c4)[nH]c3c2)NNC(=O)C1 586935663 JOXKGMCXEHXSFP-UHFFFAOYSA-N 440.485 0.749 0 1 ICAF O=C(O)c1cc(O)cc(-n2c(ON3C(=O)CCC3=O)ccc2ON2C(=O)CCC2=O)c1 587924965 CQTBKTUYPYYNPS-UHFFFAOYSA-N 429.341 0.767 0 1 ICAF CCOC(=O)c1nnn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1I 1772635810 XAMAGQUSTRFGIG-PNHWDRBUSA-N 439.206 0.469 0 1 ICAF CC(C)NC(=O)N[C@@H]1C[C@@H]2C(=O)N3CCN(C(=O)NC4CCCCC4)C[C@H]3C(=O)N2C1 25412300 LSPUWNOYHAGADB-ZACQAIPSSA-N 434.541 0.232 0 1 ICAF biogenic O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 95485961 CACGKEKIUJWMQD-GRXYZKLZSA-N 446.452 0.721 0 1 ICAF biogenic,in-vitro COc1ccc(/C=C2\NC(=O)N(C[C@H](O)CNCCCN3CCN(C)CC3)C2=O)cc1 95594321 HEKZWXOJIFXRNA-WRDGEJPTSA-N 431.537 0.176 0 1 ICAF CN1CCN(C(=O)C[C@@H]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H](CO)O2)CC1 95906211 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NS(=O)(=O)c1ccc(-n2ncc(NCCCN3CCOCC3)c(Cl)c2=O)cc1 1857569967 WZJZIBRDDMOSNS-UHFFFAOYSA-N 427.914 0.668 0 1 ICAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 586935522 IFCXTAGHWLEOPF-UHFFFAOYSA-N 429.502 0.826 0 1 ICAF COC[C@@H]1C(=O)[C@@]23[C@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@@H](O)[C@@]3(O)OC2 2356491301 GRMLBPAIEMVEHI-OBXGFPJQSA-N 438.517 0.653 0 1 ICAF COc1ccc(C(=O)N[C@@H]2[C@H](c3ccc(N4CCOCC4)nc3)C[C@@H](O)[C@H]2O)cc1OC 2356581751 JPTRDOSQBCNJNL-LFWOZUSOSA-N 443.500 0.943 0 1 ICAF C=C1C(=O)N2c3ccccc3[C@@]3(O)C[C@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@@H]23 2356807821 YEQPBHIVHBCYCF-GFHCSAFJSA-N 427.420 0.860 0 1 ICAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2c(c1)O[C@@H](c1ccccc1)CC2=O 13322075 PKWCARAECWHBCL-NXVFQZFNSA-N 432.425 0.580 0 1 ICAF in-man COc1ccc2c(c1)CCC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13649493 BXOVOPVQYZMELM-UQEZQTQMSA-N 427.461 0.936 0 1 ICAF COc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13649522 XCOUSHQJELVFKS-VIEUHXQJSA-N 427.461 0.936 0 1 ICAF NC(=O)[C@H](Cc1ccc(C2=CC(O)=NS2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1 34636818 WCFSRDICJNIOMV-IRXDYDNUSA-N 442.497 0.410 0 1 ICAF O[C@@H]1[C@@H](CSc2ncccn2)O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 49014462 NFGONGUAEYZABN-CWFLGGNWSA-N 431.478 0.229 0 1 ICAF CN[C@@H]1C(=O)CCOc2cc3c(c(O)c21)C(=O)c1c(cc(OC)c(O)c1C(O)O)C3=O 85486891 NDIOEBKYTPQYCV-MRXNPFEDSA-N 429.381 0.477 0 1 ICAF biogenic N[C@H](CCC(=O)N[C@@H](CSCCCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O 95920853 SPNPDBZHKQLXQG-CVEARBPZSA-N 439.534 0.620 0 1 ICAF in-vitro CCN1C[C@@]2(COC)CC[C@H](O)[C@]34[C@@H]1[C@H]([C@@H](OC)[C@@H]32)[C@]1(O)C[C@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O 100265540 XRARAKHBJHWUHW-GMTGWQCISA-N 437.577 0.502 0 1 ICAF CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@H](c3cc(F)ccc3F)N(CCO)C1)C2 169701991 XRZGPMNELCSYNM-LJHODMEESA-N 441.504 0.420 0 1 ICAF CNS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CN1CCN[C@H](C)C1 218999625 YBNVDJYQBBJRPV-LLVKDONJSA-N 431.356 0.540 0 1 ICAF COc1ccc(NC(=O)NC[C@@H]2O[C@@H]3C[C@H](CC(=O)N4CCOCC4)O[C@H]3[C@@H]2O)cc1 2356520847 BKRXRMQTCULMCJ-HPUSYDDDSA-N 435.477 0.351 0 1 ICAF CN[C@@H]1C=CC(=C[C@H](NC(C)=O)C(=O)N[C@@H](C=C2C=C[C@@H](NC(C)=O)CC2)C(=O)O)CC1 2356605386 DXOBDIZQMJWEAT-CGXNFDGLSA-N 444.532 0.706 0 1 ICAF C[C@@H]1O[C@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)[C@H](O)[C@@H](O)[C@H]1O 2356643181 KCPGPFNOACHSRM-BFNKCMEESA-N 448.380 0.489 0 1 ICAF CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc2cc(Br)ccc2c1 26993351 XCLZKJDWMYDYOK-ZBRFXRBCSA-N 426.263 0.925 0 1 ICAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 95887289 WAKYUTRBASZCGN-WBTNSWJXSA-N 429.491 0.556 0 1 ICAF COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(C)=O)CC3)c(F)c2)C(=O)O1 96937705 FGSZVQXUHRVWOJ-AWEZNQCLSA-N 425.486 0.845 0 1 ICAF O=c1c(O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 238745511 GFDAZMDWJRXJFT-DGDUMVRYSA-N 446.408 0.419 0 1 ICAF Cc1c(Br)ccc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c12 587220220 QTBRRYQWWKHBML-KOLCDFICSA-N 427.255 0.938 0 1 ICAF CC(C)NC(=O)N[C@@H]1C[C@H]2C(=O)N3CCN(C(=O)NC4CCCCC4)C[C@H]3C(=O)N2C1 25412297 LSPUWNOYHAGADB-IKGGRYGDSA-N 434.541 0.232 0 1 ICAF biogenic OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 38240046 XSVRBMOJKPAIJX-CDQYMSJRSA-N 441.488 0.988 0 1 ICAF CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CN[C@@H]3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 40861119 IMGVBNUGILZVLF-MUGJNUQGSA-N 426.496 0.841 0 1 ICAF O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1CCN(c2ccncc2)CC1 84712921 SFGOSMWGGBAPSM-UHFFFAOYSA-N 428.474 0.587 0 1 ICAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 95885173 PYGOWTWOKXISMI-ZSXPUABSSA-N 440.500 0.933 0 1 ICAF CN(C)CCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]12 2356820695 FNLNFQHAVMAXPR-XZEJUNMKSA-N 428.558 0.691 0 1 ICAF CN1[C@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1csnn1 2356825068 HBNJEHXFJNJLBH-LMMKCTJWSA-N 429.550 0.403 0 1 ICAF O=c1c(O)c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12 59762345 LPVCTUTUYAVXJH-WQEIZXBSSA-N 432.381 0.050 0 1 ICAF CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc([C@@](C)(O)CO)s3)C[C@@H]2OC)nc1Cl 1772641039 QGTCGVQKLGSUJQ-RLFDGXBXSA-N 444.945 0.701 0 1 ICAF Nc1ccc(C(=O)N[C@@H](CC[P@@](=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1 13445481 FWKKEMLVTMHUPM-RYUDHWBXSA-N 432.322 0.362 0 1 ICAF Nc1nc(N)c(CCC[C@@H](O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1 40835249 OGTRQJJZWHQCBC-UONOGXRCSA-N 447.448 0.038 0 1 ICAF O=P(O)(O)O[C@H](CNS(=O)(=O)c1cccc(C(F)(F)F)c1)CN1CCOCC1 87722718 KYQYTXUMYHDWCV-GFCCVEGCSA-N 448.356 0.794 0 1 ICAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)COC)cc3C(=O)N2C)O1 95888403 NBNHDXFFIQEMGP-HHXXYDBFSA-N 449.504 0.805 0 1 ICAF Cn1nnnc1N1CCN(CCCCN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2CC[C@@H]42)CC1 253695254 MQRACMAOAZHKAG-NYLIBXOJSA-N 425.537 0.556 0 1 ICAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O)Nc1cccc(Cl)c1 2356301824 YRUFTVICTHUTLZ-VYDRJQSISA-N 439.896 0.996 0 1 ICAF COC(=Cc1ccc(O)cc1)C(=O)O[C@H](c1cnc2c(n1)c(O)nc(=O)n2C)[C@H](C)O 2356463097 OLJCWAALNRGRAP-QFYYESIMSA-N 428.401 0.787 0 1 ICAF COc1cc([C@H]2Cc3cccc(O)c3C(=O)O2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356640968 XAKXCHKSCSUXEW-WMMKVXDMSA-N 448.424 0.034 0 1 ICAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 95886893 AGSXXICWYLXCJA-IVAOSVALSA-N 447.532 0.650 0 1 ICAF CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SC 100901066 FVWLWOKTLLEECG-UHFFFAOYSA-N 440.470 0.960 0 1 ICAF COCc1cc(OC)nc(N2C[C@@H]3[C@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)c1 220949501 LELOSQBFNBDVQT-OXQOHEQNSA-N 431.518 0.911 0 1 ICAF CC(C)C[C@@H]1C(=O)N([C@@H](CO)C(=O)N2CCC[C@H]2C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473197860 HYKYFFBBNAARQD-XLAORIBOSA-N 432.473 0.943 0 1 ICAF Nc1ncnc2c1c(SC1CCCC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F 1857580912 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Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4cnccc4Cl)[C@H](O)[C@@H]3O2)cn1 2356290401 RKPFHSYNQKIFAN-LFWUDYNKSA-N 435.912 0.550 0 1 ICAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c12 2356499526 FODVPXDSRQJMQU-YYDGMXKLSA-N 446.408 0.353 0 1 ICAF NC(=O)CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15969210 RYBHOTGPLVVVMF-IAGOWNOFSA-N 438.440 0.309 0 1 ICAF biogenic COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O 59777993 BZGHUZGALXIEBL-DNJYPIINSA-N 448.424 0.286 0 1 ICAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=C[C@H]4C(C(N)=O)=NN[C@H]4C=C3)CC1)C2 261161584 QYEDTMYLUGJKJM-CVEARBPZSA-N 437.504 0.037 0 1 ICAF O=C(O)C[C@H](Oc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356397243 KKRGWJJRJLIKSH-PFNIEDPMSA-N 436.413 0.166 0 1 ICAF COc1ccc2c(c1)NC(=O)[C@@]21[C@H](C=C(C)C)N2C(=O)[C@@H]3CCCN3C(=O)[C@@]2(O)[C@H]1O 2356642596 NAXVRXZCCDCICG-XTMYYITASA-N 427.457 0.116 0 1 ICAF COc1ccc2cc(N(C)C(=O)C3=NO[C@@H]4C(=C3)C=C[C@H](O)[C@H]4O)c(=O)oc2c1OC 2356807827 YETNPDZKOVZEIB-USXIJHARSA-N 428.397 0.746 0 1 ICAF C[C@@H]1CCCC[C@@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 15943958 TUQQIRGJIYMMIM-CJNGLKHVSA-N 436.534 0.553 0 3 ICAF C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O 36178679 UDSQNOJFAXMKIA-ATGSNQNLSA-N 449.460 0.376 0 1 ICAF COc1ccc(-c2coc3c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1 59728432 CJPPXZWWEOEKFP-IWLDQSELSA-N 446.408 0.353 0 1 ICAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 59734485 MPTFDTWDAMXZDG-ZQEFQCJFSA-N 432.381 0.698 0 1 ICAF COc1cccc(-c2nc3c(N[C@H]4C[C@H](O)[C@H](COS(N)(=O)=O)C4)ncnc3[nH]2)c1 114583166 CYINVTCVKPGKTD-SCRDCRAPSA-N 434.478 0.800 0 1 ICAF C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)c2cccnc2)C1=O 139307010 HELMSFHHTWXVDN-VFNWGFHPSA-N 438.444 0.465 0 1 ICAF CNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 253683033 DREGVYYDOGDEAY-BOSXTWCSSA-N 442.601 0.706 0 1 ICAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)NC(CO)(CO)c1nnn(C)n1 1772628096 GEIBAYTYDOMVIE-UHFFFAOYSA-N 443.508 0.735 0 1 ICAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 2356349171 VXLUDAUHVKTEQL-DIINWTLSSA-N 430.409 0.613 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 2356482572 QLZMOQILAYMPIF-KMKNWIINSA-N 446.408 0.353 0 1 ICAF COC[C@@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@H]2C[C@H](NC(=O)c3cccc(F)c3)CN12 2356814936 CMPSZZCJWVOPRP-ZGXWSNOMSA-N 446.523 0.914 0 1 ICAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1 14813800 CFLKADWQQCOPAV-ZOOISWSASA-N 432.381 0.698 0 1 ICAF biogenic CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)c3ccc(F)cc3)O2)CC1 95885972 QGIYAQZJDNFTBG-JSXRDJHFSA-N 449.523 0.739 0 1 ICAF CCc1nc(N2C[C@H]3[C@@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F 219509811 IDERUORRFCXPDI-LIRRHRJNSA-N 434.497 0.861 0 1 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 299815766 WHIMPHKFRJHNNB-NLEPDTAZSA-N 433.848 0.060 0 1 ICAF Cc1nc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2cc1Br 587217169 BDVSWRHXMLBZDD-RKDXNWHRSA-N 428.243 0.853 0 1 ICAF CC(=O)N1CCC(N2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@H]2C[C@H](O)CN23)CC1 2356291189 NHULNWQZGIYBSE-AZUAARDMSA-N 444.507 0.195 0 1 ICAF COCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@H](O)[C@H]2O1 2356294255 NZAOTGKGGKWANK-HITLURFISA-N 427.885 0.900 0 1 ICAF Cc1c(O)c2c(c(C)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@@H](c1ccccc1)CC2=O 2356446384 HUMBIHQNIKOBLZ-KMVZAZGWSA-N 446.452 0.894 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccccc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O 33833796 OJLSRRUAFRVUSN-BHWDSYMASA-N 446.364 0.142 0 1 ICAF biogenic,in-vitro COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)cc1 43465487 MGJLSBDCWOSMHL-RXZUFOQRSA-N 430.409 0.647 0 1 ICAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 95676667 XDZGUUVZSOVFIF-HOJAQTOUSA-N 449.529 0.984 0 1 ICAF CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2 95900113 KCSDGABLRDNFFK-XUAYLNFESA-N 433.505 0.430 0 1 ICAF Cc1cccc(-n2c(C)nc3ccc(N[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3c2=O)c1 254112496 FTJUOHLXJJXQOC-NXNFSMPISA-N 427.457 0.214 0 1 ICAF O=C1CCCN1CCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3F)C2)C1=O 2356770219 APIHYZAWZYBGNH-PKOBYXMFSA-N 444.507 0.197 0 1 ICAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[C@H]1CC1(Br)Br 3794621 FXZISQJMFXOYND-BZNPZCIMSA-N 426.061 0.151 0 1 ICAF COc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3)oc12 59761737 DIRSNBJJSCNRKL-JHRANDQASA-N 446.408 0.353 0 1 ICAF O=c1oc2ccccc2cc1CSc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 71316953 FARZQUVPZRKSEX-YFHUEUNASA-N 442.453 0.837 0 1 ICAF O=P(O)(O)O[C@@H](CNS(=O)(=O)c1cccc(C(F)(F)F)c1)CN1CCOCC1 87722715 KYQYTXUMYHDWCV-LBPRGKRZSA-N 448.356 0.794 0 1 ICAF COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCCO)n1 95598257 AFBOKIACMKJTDB-UHFFFAOYSA-N 430.826 0.798 0 1 ICAF CN1CC[C@@]23CC[C@H]1C[C@H]2CCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc13 100053968 PRSQSBUEJFWRDW-RBXRFIMOSA-N 433.501 0.646 0 1 ICAF CC(=O)N1C[C@H](F)[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772584183 VTJSSQAKYBEUTA-JKSUJKDBSA-N 428.472 0.284 0 1 ICAF COC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O 1857760185 QUXWIWHCRYAGON-SKNPTCHXSA-N 438.517 0.654 0 1 ICAF COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356355956 XEQGVTGXVSLXEB-NYTJDFHHSA-N 448.424 0.286 0 1 ICAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O2)cn1 2356482082 HPTCADMWWLAYDW-NRVIEEGESA-N 443.504 0.212 0 1 ICAF COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2 2356520189 DMFFMULFLNQOHZ-KSRPJAAHSA-N 443.496 0.626 0 1 ICAF S=C(NCCN1CCOCC1)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCSCC1 43527281 FRVVNKGWOPAEBG-CEXWTWQISA-N 427.684 0.542 0 1 ICAF biogenic O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccccc1 95885171 PYGOWTWOKXISMI-MMKMLUHNSA-N 440.500 0.933 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 299804492 VXMMQQMYEMUEHF-CGGGUEPUSA-N 448.509 0.894 0 1 ICAF CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C=O 1857565432 BJARTHCENJXIBH-CUUBAEMASA-N 443.500 0.433 0 1 ICAF COc1cc(C2=CCc3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)ccc1O 2356579702 IAWKGWTZRODKFG-OQEHDIDLSA-N 448.424 0.261 0 1 ICAF COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2=O)cc1 2356599632 HFGKWDADYLJTEW-NJXHAGHYSA-N 432.425 0.233 0 1 ICAF CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCn1ccnc1 13436218 UVBTUOHHWURWEZ-MOPGFXCFSA-N 447.561 0.541 0 1 ICAF CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O 13439175 RXAIRYNALWQVEK-NHULGOKLSA-N 435.468 0.862 0 1 ICAF CCOCCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O 34090841 RYVVANMQHICBLJ-UHFFFAOYSA-N 425.445 0.380 0 1 ICAF C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 59587639 VQUPQWGKORWZII-ZUSBORFQSA-N 434.397 0.333 0 1 ICAF biogenic,in-vitro CC(=O)OCCn1cc(C(=O)Nc2ccc(-c3cn(CCOC(C)=O)nn3)cc2)nn1 95594021 IYXBBCCYKICJRV-UHFFFAOYSA-N 427.421 0.915 0 1 ICAF N=c1nc(N)n([C@@H]2C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)nc1-c1cccc(Cl)c1Cl 95618856 FDHGZPJLNBDGBX-ZDTMJCMYSA-N 430.248 0.042 0 1 ICAF world COc1nc(N2C[C@H]3[C@@](c4ccccc4)(C2)N=C(N)N(C)S3(=O)=O)nc(OC)c1F 205388485 XAGYKMOLACATKV-SGTLLEGYSA-N 436.469 0.307 0 1 ICAF C[C@H](O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H]1O 257513739 PMWOCSJXZDDAPR-IVMPFVGISA-N 432.381 0.783 0 1 ICAF endogenous,in-man COc1ccc(C(=O)N2C[C@H]3COCCN3C3(C2)CN(C2CCN(C(C)=O)CC2)C3)cc1 2356289488 WJNTXNJLWUYZDE-NRFANRHFSA-N 442.560 0.917 0 1 ICAF COc1ccc(CCC(=O)c2ccc(O)cc2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356563684 ADVQDJMRDIRSLK-TWGBQZSLSA-N 434.441 0.395 0 1 ICAF O=c1nc(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 31870795 IUMAVLBFWDFTEU-NSAZKJPHSA-N 448.435 0.838 0 1 ICAF CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O 72179329 PTCUFGUAPHEYOL-DKIMLUQUSA-N 432.521 0.278 0 1 ICAF O=C(NCCc1ccccc1Cl)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 169317178 KMUNSUWSTVJZEH-SCFUHWHPSA-N 448.867 0.455 0 1 ICAF C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 238736491 XSJNECBNDGFAMJ-MDFBWFCASA-N 430.450 0.421 0 1 ICAF Cc1cc(O)ccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2o1 525915117 CLGOEIWLKSGNGB-CPSAJTAXSA-N 446.408 0.400 0 1 ICAF biogenic 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433.389 0.676 0 1 ICAF in-man CNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C 40747080 DREGVYYDOGDEAY-PFRQMTDMSA-N 442.601 0.706 0 1 ICAF COc1cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@@H](c1ccc(O)cc1)O2 100822580 YKLXLXHFKNDXOH-BECZUXOXSA-N 448.424 0.286 0 1 ICAF endogenous,in-man COc1cc(O[C@@H]2[C@@H](O)O[C@H](CO)[C@H](OC)[C@H]2O)cc2cc3c(c(O)c12)CO[C@@H](C)C3 2356711711 RBGCWNKNCPAXOP-ZWSDHFGZSA-N 436.457 0.848 0 1 ICAF O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O 40845595 BQJLVCYAYCTTKJ-KBPBESRZSA-N 441.412 0.796 0 1 ICAF C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)CC=CC[C@H](CC(=O)NCCO)C(=O)N1 254103435 RBRIDSDENRPBEF-OAGGEKHMSA-N 426.510 0.847 0 1 ICAF Cc1c(Br)cnc2[nH]c(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc12 587218855 LVOVHOJQDPLUDZ-BDAKNGLRSA-N 428.243 0.333 0 1 ICAF COc1cc(C2=C(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)C=C3[C](O)C=C(O)C=C3O2)ccc1O 2356821887 PKQUHFOUQNYPSQ-HUMBJQDLSA-N 433.389 0.725 0 1 ICAF COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 12495621 OZBAVEKZGSOMOJ-IWTFSIHTSA-N 446.408 0.353 0 1 ICAF endogenous,in-vitro Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1 13440756 DTWNIZBASLVOFO-UHFFFAOYSA-N 442.501 0.787 0 1 ICAF Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(=O)ccn23)n(C)c1=O 26639958 KKAHSDTTXJNVBL-UHFFFAOYSA-N 449.515 0.259 0 1 ICAF COc1ccccc1-c1cc(OC)c(O)c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 36472409 YGNDHZPKLQTLBF-LOYVVIFBSA-N 438.429 0.264 0 1 ICAF C[C@@](O)(/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O 40505216 JIAYUFWCNLGCTK-DRBLHXGMSA-N 446.389 0.026 0 1 ICAF O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1 95675899 RBLWVJQIFCDULU-XUVXKRRUSA-N 425.570 0.820 0 1 ICAF COc1c(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1C(=O)C[C@@H](c1ccccc1)O2 2356782081 CPXZISWNTZFBER-DRWIACQOSA-N 448.424 0.286 0 1 ICAF 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449.563 0.963 0 1 ICAF Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)CC(C)(C)C)CN3C(=O)[C@H]21 2356319312 WMUPTQNBEWFDQB-OAOQPFQOSA-N 429.521 0.260 0 1 ICAF CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@H](CNS(=O)(=O)c3ccccc3)[C@@H]2O)cc1 2356337239 SVVMFTXVUYUDQL-GUDVDZBRSA-N 440.543 0.287 0 1 ICAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@H](O)[C@H]2O1)N1CCOCC1 2356711618 IQOOFOJLTMVYEO-DRACIFKTSA-N 445.438 0.725 0 1 ICAF O=C(CN1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 206064008 DCQHHHFBTXDCOJ-TXPKVOOTSA-N 438.322 0.279 0 3 ICAF CCNc1ncnc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 34804849 VFEOMJBNUNVQAO-HRDYMLBCSA-N 439.258 0.133 0 1 ICAF O=c1cc(-c2ccccc2)oc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12 59761783 ULDCQOGUZAZBFB-ZFIVIKDTSA-N 432.381 0.050 0 1 ICAF Cn1cnnc1-c1cc(F)ccc1CNC(=O)c1nc([C@@H]2CCOC2)n(C)c(=O)c1O 148050172 MSHIMSJOYGFYNB-GFCCVEGCSA-N 428.424 0.854 0 1 ICAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(F)cc(Br)c2[nH]1)C(=O)O 587218504 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CC1=C[C@@H]2[C@H]3[C@]4(N[C@@](O)(CC4=O)[C@]24C(=O)N[C@H](CC(C)C)[C@H]4[C@H]1C)[C@@H](O)CC[C@@]3(C)O 2356324753 KIBZWQUXTPVHRM-UHPYRRJPSA-N 432.561 0.871 0 1 ICAF COC(=O)c1ccc(CNC(=O)/C=C/[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1 169341777 CZXKPONXCKTWPG-XQBPWGKXSA-N 429.429 0.153 0 3 ICAF CC(C)NC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@H]1CCCNC1=O 5414633 OVTPNYBMBZMTQI-IRXDYDNUSA-N 433.484 0.465 0 1 ICAF biogenic Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O 13560942 TXNYNUGLNPQHPE-UHFFFAOYSA-N 434.504 0.514 0 1 ICAF O=C(C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1)NCc1ccc2c(c1)OCO2 95907942 UEFYVKPABFDPGA-LVCYWYKZSA-N 439.468 0.860 0 1 ICAF COC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 95909331 GBMIWIKPOUJCQG-SCOUNQTBSA-N 438.517 0.654 0 1 ICAF biogenic,in-vitro COc1cc2c(c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1)C(=O)C[C@@H](c1ccccc1)O2 2356713704 PKWCARAECWHBCL-XIWTYSEUSA-N 432.425 0.580 0 1 ICAF 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COc1ccc([C@H]2CC(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 2356668502 SBKZROAYFHGDCO-FKOZLKKJSA-N 432.425 0.580 0 1 ICAF Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(CCN2CCOCC2)c1=O 13679021 VBGPJSSMTKOSHT-UHFFFAOYSA-N 428.445 0.491 0 1 ICAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)C[C@@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5 84728152 CWMQXBPTKBKIND-HMZOKGHISA-N 445.468 0.144 0 1 ICAF CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2S(C)(=O)=O 95866607 BMXWMDDYPYOTHA-WQANXHIZSA-N 449.504 0.714 0 1 ICAF OC[C@]12CO[C@@](c3ccc(Cl)c(Cc4ccc5c(c4)CCO5)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O 169698795 CBFXWKNXMYIBMA-ITBHCLRTSA-N 434.872 0.893 0 1 ICAF CN(C)C(=O)c1ccc2c(c1)[C@]1(C=C(CO)O[C@@H](CN3CCSCC3)C1=O)NCC2 962935470 ZTBIBZCZYFXSSJ-UGKGYDQZSA-N 431.558 0.622 0 1 ICAF C[C@@H]1O[C@H](Oc2cccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)c2)[C@H](O)[C@@H](O)[C@H]1O 2356387340 PPYUYQHQAQWMGU-LLEUQHEBSA-N 432.381 0.783 0 1 ICAF Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)C4CCCCC4)CN3C(=O)[C@H]21 2356597290 CCTLDKQUUBXEJV-NEPXVJNWSA-N 441.532 0.404 0 1 ICAF NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@H](Oc2ccc(F)cc2)[C@@H](O)[C@H](O)C1 2356754251 PUOXTBGZGAQQHA-YRPNKDGESA-N 430.432 0.543 0 1 ICAF CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)C1CCCCC1)C(=O)N[C@H](C(=O)O)C(C)C 13557408 LAULBNLKQBZDOB-ULQDDVLXSA-N 427.542 0.800 0 1 ICAF CCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271883 RJQWYWWAUXUROK-PATGGNKXSA-N 427.461 0.936 0 1 ICAF COc1c(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3)oc12 59761732 DIRSNBJJSCNRKL-RBTCRBIMSA-N 446.408 0.353 0 1 ICAF O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 59762341 JHCRUHWDZPSZCT-OWQBGRFZSA-N 432.381 0.050 0 1 ICAF O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21 168491740 DSTPQJIKZPOBFY-UHFFFAOYSA-N 433.472 0.657 0 1 ICAF C[C@@H]1O[C@H](O[C@@H]2CCCC[C@@H]2OCCCCCCC(C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 299804495 VXMMQQMYEMUEHF-VCCQKHGASA-N 448.509 0.894 0 1 ICAF Cc1c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857596557 AJDXGCZOUVBRFF-INIZCTEOSA-N 435.488 0.991 0 1 ICAF C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 33830913 VQUPQWGKORWZII-GVKLZSCFSA-N 434.397 0.333 0 1 ICAF CC1(C)NC(C)(C)c2cc(N[C@@H]3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc21 49088936 HRXAFROOQYQSCE-ILCCUAOLSA-N 442.520 0.942 0 1 ICAF O=c1cc(-c2ccc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c12 95486128 HNKDRQSWUIOLPD-JBINPLMMSA-N 432.381 0.092 0 1 ICAF biogenic,in-vitro O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@H](CO)O1)NCc1ccc2c(c1)OCO2 95907945 UEFYVKPABFDPGA-WFXMLNOXSA-N 439.468 0.860 0 1 ICAF CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](NN2C(=O)c3ccccc3C2=O)[C@@H]1CO 169302987 CTOJJXMYOBOMJU-GBESFXJTSA-N 437.452 0.533 0 1 ICAF COC(=O)c1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(C4CCOCC4)C3)C2=O)cc1 2356290351 QJHLSWFCCHNNDZ-RTBURBONSA-N 443.500 0.011 0 1 ICAF NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 39805723 XDQGKIMTRSVSBC-WDSOQIARSA-N 429.521 0.727 0 1 ICAF biogenic C[C@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1S(C)(=O)=O)c1ccccc1 95881790 LURAPRBVZDLHCY-JVZMEXGZSA-N 431.514 0.649 0 1 ICAF O=c1nc(O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 254200541 ROBMVFWDYLGFQA-PGVBMLAISA-N 448.435 0.838 0 1 ICAF C[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCCn1ccnc1 95600249 HUYTVMYOBOATOH-FQEVSTJZSA-N 433.534 0.452 0 3 ICAF COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)CC(=O)N2 752103 ZJELPPZZNOWSDL-FQEVSTJZSA-N 448.520 0.571 0 1 ICAF CC(/C=C/[C@@]1(O)[C@](C)(CO)CCC[C@@]1(C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)=C\C(=O)O 3927163 KKXDSFAMRUKADY-DSEOEUBZSA-N 430.494 0.090 0 1 ICAF CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1O)C(C)C)C(=O)N[C@@H](CO)C(=O)O 29557200 QGTJPLXPFYRIGI-ZOBUZTSGSA-N 437.493 0.239 0 1 ICAF O=C(COc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O 2356287247 FQXNENRWCKUATN-BVSLBCMMSA-N 444.532 0.726 0 1 ICAF CC1=C[C@@H]2[C@H]3[C@]4(N[C@@](O)(CC4=O)[C@]24C(=O)N[C@H](CC(C)C)[C@@H]4[C@@H]1C)[C@@H](O)CC[C@@]3(C)O 2356324752 KIBZWQUXTPVHRM-QEUCLMDTSA-N 432.561 0.871 0 1 ICAF Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](C2=O)[C@H](C)[C@]2(O)CC(=O)C(C)(C)C(=O)[C@]2(O)[C@H]1O 2356476027 YOSOWEHAEZDGPS-CTRZSDJQSA-N 434.441 0.248 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@H]3CO)cc(O)c12 2356653747 JESDKNLHROQYES-XPPVWNCWSA-N 432.381 0.255 0 1 ICAF CC(=O)Cc1cc2cccc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c2c(O)c1C(C)=O 2356703984 DBOYOVGKDXGSHO-AGRFSFNASA-N 434.397 0.151 0 1 ICAF CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1 4111936 ALMFKUDQRLYYHG-ZDUSSCGKSA-N 436.490 0.810 0 3 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc(O)c12 1599734 KMOUJOKENFFTPU-SDZDHKAXSA-N 432.381 0.050 0 1 ICAF OC[C@H]1O[C@@H](n2c(Br)nc(Br)c2Br)[C@@H](O)[C@@H]1O 28461126 PFIVYLCJNNMZQJ-AIHDZSDESA-N 436.882 0.782 0 1 ICAF CCN(C)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)[C@@H](NC(=O)[C@H](N)CC(=O)O)CC[C@@]12O 40655712 BRBDWXCORXFEEL-YQSLKQGWSA-N 433.505 0.099 0 1 ICAF Cc1ccccc1OCc1nc(SCC(=O)[C@@H]2C(=O)NC(=O)N(C3CC3)[C@@H]2N)n[nH]1 208716969 LAZFQQYIOWHECT-HOTGVXAUSA-N 430.490 0.969 0 1 ICAF O=C(O)[C@H]1O[C@@H](Oc2ccc([C]3C=Cc4c(O)cc(O)cc4O3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356828970 JEBAKVYFEAGKJE-XLIFZOOWSA-N 447.372 0.060 0 1 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O 17194048 HSUCQZFOKYINGG-CLWJZODNSA-N 433.848 0.062 0 1 ICAF C=C1C(=O)N2[C@@H]3Nc4c(cc(Cl)c(OC)c4OC)[C@]3(O)[C@H](O)[C@@]2(SC)C(=O)N1C 2356397254 LAINHQWJVLEZJU-UOVPBQLFSA-N 441.893 0.545 0 1 ICAF NC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@H](Oc2ccc3c(c2)OCO3)[C@@H](O)[C@H](O)C1 2356499719 IZQLMLLASXNHRE-QXGSTGNESA-N 446.481 0.489 0 1 ICAF C[C@H]1C[C@@H](C)C[C@H](O)[C@@H](O)[C@@H](O)C(=O)N[C@@H]([C@H](O)Cc2cccc(O)c2C(=O)O)C1 2356557295 IUWYFAJPWWGGKI-BYHGINISSA-N 425.478 0.017 0 1 ICAF COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)C=C3C(O)=CC(O)=C[C@@H]3O2)ccc1O 2356855486 RDYNTSQITMFGKZ-FCIDTRQKSA-N 434.397 0.748 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@@H]1O 14689650 ODOVSOIHEQVVMZ-BDBMSNMRSA-N 432.425 0.328 0 1 ICAF endogenous,in-man CNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C 28012039 DREGVYYDOGDEAY-CLWJZODNSA-N 442.601 0.706 0 1 ICAF CC(C)OC(=O)[C@H](N)CCSC[C@H]1O[C@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O 49014661 CUISBYJUBBRLGB-LYUDMSCLSA-N 425.511 0.035 0 1 ICAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CCOCC2)O1)NCc1ccncc1 95664594 AGSXXICWYLXCJA-BURNTYAHSA-N 447.532 0.650 0 1 ICAF C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@H]1O 238749878 MQBSQTWFPYSPDG-FFZAJNTFSA-N 426.462 0.717 0 1 ICAF COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@H]3[C@H](CCN3Cc3ncc[nH]3)N2C)cc1 2356299661 KXZMWVSWCNPQAZ-ZWCUEREDSA-N 440.548 0.888 0 1 ICAF COc1cc(C=CCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)cc(OC)c1O 2356507762 GPHRGVHMPPBSFE-OLZOCXBDSA-N 442.490 0.917 0 1 ICAF CS(=O)(=O)c1ccc(CN2CCN3C(C(=O)N4CCOCC4)=COC3=NC2=O)cc1 205217812 KVUNSCRVBNPHLC-UHFFFAOYSA-N 434.474 0.414 0 3 ICAF O=C1N[C@H](Cc2ccccc2)C(=O)N2CCN(C(=O)CS(=O)(=O)c3ccccc3)C[C@@H]12 4260030 NDSKXHQWAPUBGZ-MOPGFXCFSA-N 441.509 0.241 0 1 ICAF biogenic C[C@@H](C(=O)NCCN)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O 14950004 IHOBTRMGUNYZFX-SJCJKPOMSA-N 438.937 0.836 0 1 ICAF COc1ccc2c(c1)O[C@H]1c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3OC[C@@H]21 59729356 PVEMGMOWXQUWRD-JXRBRCDHSA-N 432.425 0.484 0 1 ICAF in-man O=C(O)[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H](c2ccc(O)cc2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O 95620825 SMUUTIXQVTUCJD-CGXGPNJMSA-N 432.381 0.022 0 1 ICAF endogenous,in-man C[C@@H](C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Oc2ccc(O)cc2)c1 299853075 FKKQKZNFGTWILG-QYVTUVHQSA-N 434.397 0.723 0 1 ICAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962897495 CXJLEPXNHHYIKO-MIUNTBIASA-N 440.474 0.905 0 1 ICAF CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)nc1 1857774392 UUDMXDXHNXMSOT-RYUDHWBXSA-N 442.400 0.424 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(=O)NC3CCCCC3)[C@H](O)[C@H]2O1 2356304802 FRSPTPBCLDNCAM-HGDKKCICSA-N 435.525 0.344 0 1 ICAF COc1cc(C=CCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)cc(OC)c1O 2356507763 GPHRGVHMPPBSFE-QWHCGFSZSA-N 442.490 0.917 0 1 ICAF COc1cc2c(c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1)C(=O)C[C@H](c1ccccc1)O2 13322073 PKWCARAECWHBCL-MQVQQYNVSA-N 432.425 0.580 0 1 ICAF in-man CCOC(=O)C[C@H]1C(=O)NCCN1CC(=O)Nc1c(C(=O)OC)[nH]c2ccc(C)cc12 16036636 CBTOHKVYYAJWHN-HNNXBMFYSA-N 430.461 0.955 0 1 ICAF biogenic CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCO 29049639 HWCAGAXMYPKILR-QGZVFWFLSA-N 447.540 0.063 0 1 ICAF NCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205476 KVKFGZSOLSCQPO-SFHVURJKSA-N 434.500 0.972 0 1 ICAF CCCn1c(O)nc2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]c2c1=O 1857555704 KVYZSLYRTMOOQF-UHFFFAOYSA-N 432.506 0.838 0 1 ICAF CC(C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC(=O)O 2356601485 XEIDZCMZSFQPCS-BDBPQNISSA-N 430.494 0.090 0 1 ICAF O=C(O)C=Cc1ccc(CCc2ccc(O)cc2)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356609502 CMUQJENFIICTQV-GMISPTPDSA-N 446.452 0.454 0 1 ICAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CO)[C@@H](O)C2 2356629390 CAOOQOZCSZHIOQ-MGPUTAFESA-N 431.441 0.815 0 1 ICAF NCCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC(=O)N1)C(=O)O 2356709478 GMGGWUMZJHUWKG-FGTMMUONSA-N 443.504 0.172 0 1 ICAF CN1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)CC1 20356763 PVMNMRBRZVBNEX-UHFFFAOYSA-N 444.513 0.847 0 3 ICAF COc1cc2c(cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)-c1ccccc1CC=C2CO 2356571473 SABDCGUULUIQAJ-LILXYRQWSA-N 430.453 0.473 0 1 ICAF CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NS(C)(=O)=O)ccc4O[C@@H]3[C@@H](CO)O2)CC1 95902060 LHGLZDQGJZRLBC-UQWBFEFOSA-N 439.534 0.217 0 1 ICAF CCCCCC(=O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 2356375444 CTEJAJOBMJUFFB-BOKHUEBRSA-N 445.369 0.268 0 1 ICAF COc1ccc(C(=O)NC[C@@H]2O[C@H](CC(=O)N3CCc4ccccc43)[C@@H](O)[C@@H]2O)cc1 2356857089 SGLRWQHKPKVGOZ-NPDDRXJXSA-N 426.469 0.894 0 1 ICAF CC(C)Oc1ccc2ccccc2c1CNC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O 199376537 UUHGSCUNPCDHPF-ZHHKINOHSA-N 441.484 0.886 0 3 ICAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)C[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5 13488675 CWMQXBPTKBKIND-JYPDEAKESA-N 445.468 0.144 0 1 ICAF CCCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 27618945 RBKABLKVVZZNFQ-URQYDQELSA-N 436.469 0.173 0 1 ICAF O=C(NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1)C1CCOCC1 95905139 KCHYUVYXNBPTKU-VAMGGRTRSA-N 440.562 0.947 0 1 ICAF CC(=O)O[C@@H]1CO[C@@H](Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)[C@H](O)[C@H]1O 138966143 IFQTWVGHIGUIEQ-NMLACTOBSA-N 436.369 0.129 0 1 ICAF COc1ccc2c(c1)O[C@H]1c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21 2356775692 PVEMGMOWXQUWRD-GLAMUVJNSA-N 432.425 0.484 0 1 ICAF CC(C)NC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O 8299457 QFFBBOHQCULUSK-IRXDYDNUSA-N 430.509 0.718 0 1 ICAF biogenic O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12 14613349 SGEWCQFRYRRZDC-YAJUCGGBSA-N 432.381 0.092 0 1 ICAF O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(O)c2)oc2cc(O)cc(O)c12 14644490 LLYWTGQCIYPEHD-CKICMJPISA-N 434.353 0.100 0 1 ICAF biogenic Cc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 238749430 OTEDOZYVCYGPKP-FHCCCVCMSA-N 448.424 0.291 0 1 ICAF COc1cc2c(cc1OC[C@H](O)CN1CCN(C(=O)[C@H]3CCCO3)CC1)CO[C@@H](C)C2=O 1857591683 VLIHKUZWZUNJAS-KVSKMBFKSA-N 448.516 0.860 0 1 ICAF Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CC(=O)N3CCC(C)CC3)[C@H](O)[C@H]2O)cc1 2356319270 SJSHYHTUPLTLGH-UMGGQSCQSA-N 426.535 0.411 0 1 ICAF CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 15937140 RLOGZEHDXBZHTN-HVMFNXBNSA-N 449.548 0.685 0 3 ICAF Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)CC(C)(C)C)CN3C(=O)[C@@H]21 25174673 WMUPTQNBEWFDQB-YQYZPQCESA-N 429.521 0.260 0 1 ICAF biogenic Cc1cc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)cc(C)c1OCC(=O)O 27636788 ZSFPQDLWNYJTDP-WKALQJFBSA-N 448.468 0.750 0 1 ICAF O=C(Cc1cccs1)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12 27759211 SEQDRKOVULWYBS-WFASDCNBSA-N 437.528 0.940 0 1 ICAF C/C(=C\c1cc(F)c(OCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O 66259954 IYJYSBMZZHETGK-RZCZBECGSA-N 433.379 0.039 0 1 ICAF O=C(CCNS(=O)(=O)c1cccc(-n2cnnn2)c1)N1CCN(c2ccncc2)CC1 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CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O 199400561 ABLQUTQKEGRDCA-KNCOVGOOSA-N 428.367 0.122 0 3 ICAF Cc1cc(Br)c(O[C@@H]2C=C(C(=O)NCC(N)=O)C[C@H](O)[C@@H]2O)c2c1CCC2 25428705 UZWXAJRKMYDDMI-UXLLHSPISA-N 439.306 0.647 0 1 ICAF biogenic O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 105483851 WHIMPHKFRJHNNB-OYNZLANYSA-N 433.848 0.060 0 1 ICAF CC[Si](CC)(c1ccc(OS(N)(=O)=O)cc1)c1ccc(OS(N)(=O)=O)cc1 221632902 BUHVJMNLMUREES-UHFFFAOYSA-N 430.580 0.454 0 1 ICAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cccnc2[nH]1 587221358 FHWJTNYUIBTCBP-AHIWAGSCSA-N 445.524 0.451 0 1 ICAF COC(=O)[C@H](CS[C@@H]1[C@@H](C)C[C@H]2CC[C@H]3OC(=O)[C@@H]1[C@@]23O)NC(=O)[C@@H](N)C(C)C 653861207 ZTTWKBIYPSKPQF-SKOVDSLFSA-N 428.551 0.452 0 1 ICAF Nc1oc2ccccc2c1C(=O)Cc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356449998 FSCPLBXCTGZFSA-DIINWTLSSA-N 429.425 0.619 0 1 ICAF 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Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1CCc1c(C)c(O)cc(CO)c1-2 238740854 DLRPMPPEDKOOAS-DODNOZFWSA-N 432.469 0.446 0 1 ICAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)cc(O)c2)[C@H](O)[C@H]1O 1772570045 IPCXJFISPBQSHV-UVENFXTOSA-N 434.397 0.246 0 1 ICAF CNc1cc(=Nc2c(F)c(F)cc(F)c2F)[nH]n2c(C(=O)NC[C@](C)(O)CO)cnc12 1857652900 HNSFAKGAIZARCR-SFHVURJKSA-N 442.373 0.966 0 1 ICAF COc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)cc(-c3ccccc3)oc12 2356535996 DGLBFMRIIDZOJI-UCMHIRGCSA-N 430.409 0.647 0 1 ICAF CN[C@H](C)C(=O)N1CC[C@H](NC(=O)c2ccncc2)C[C@H]1C(=O)N[C@H](C(=O)OC)C(C)C 2356845818 OHXSDXOJZYAPNQ-UBDQQSCGSA-N 447.536 0.093 0 1 ICAF O=c1cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)oc2cc(O)cc(O)c12 14807647 ICLVCWSZHUZEFT-TZMRYXNNSA-N 432.381 0.050 0 1 ICAF endogenous,in-man CC(=O)N[C@H]1[C@@H](Oc2ccc3cc(Br)ccc3c2)O[C@@H](CO)[C@@H](O)[C@@H]1O 40476778 XCLZKJDWMYDYOK-TZNCUMHOSA-N 426.263 0.925 0 1 ICAF O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1N[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169290498 WHIMPHKFRJHNNB-RXYDEIHYSA-N 433.848 0.060 0 1 ICAF O=C(O)[C@@H]1O[C@H](Oc2ccc3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 238731151 OTACUXNJRHHKOW-YRIDSSQKSA-N 430.365 0.437 0 1 ICAF O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccccc2)oc2cc(O)cc(O)c12 2356579395 BBPVLQOHFINNBJ-SJWGPRHPSA-N 432.381 0.050 0 1 ICAF CCc1cc(C(=O)Cc2cscn2)c(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356735903 NKDZRMPVDGWIBT-MTHXSQLBSA-N 425.459 0.015 0 1 ICAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC(=O)N4CCOCC4)[C@H](O)[C@H]3O2)cc1 2356751779 NTDRQYGDOOIFQX-XJEPWFOTSA-N 449.504 0.029 0 1 ICAF NC(=O)C1CCN(C(=O)[C@@H]2C[C@H](O)[C@H](O)[C@H]3N=C(Nc4ccc(F)cc4)S[C@@H]23)CC1 2356845257 OCXJJYQYTATVBS-ALYAQQCSSA-N 436.509 0.543 0 1 ICAF CN(CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 4642667 FSMSLEVHAQLDLW-AWEZNQCLSA-N 446.464 0.051 0 1 ICAF CNc1ncnc2c1ncn2C/C=C\CC(COP(=O)(O)O)COP(=O)(O)O 13805509 NNLUAKPAORYJHR-IHWYPQMZSA-N 437.286 0.649 0 1 ICAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccccc2F)O1)N1CCOCC1 95885883 RQXRWTHAFLVOKQ-YAJHFMINSA-N 436.480 0.824 0 1 ICAF COc1ccc(CNCCCCCCCN2C[C@H](NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]2CO)cc1 169687003 AJNRULZAINFHHV-GPJHCHHRSA-N 437.581 0.638 0 1 ICAF Cc1cc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2cc1Br 587219874 PIGGRUYUWQPYBR-UWVGGRQHSA-N 427.255 0.938 0 1 ICAF O=c1cc(-c2ccc(O)cc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)oc2cc(O)cc(O)c12 2356481172 GRGJEKKLBUJKER-GVVDHYSOSA-N 432.381 0.092 0 1 ICAF O=C(O)[C@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c1 12472949 WBXQXTJZCCCEMD-ZIAGYGMSSA-N 432.476 0.162 0 3 ICAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1 15062971 KEEWIHDTSNESJZ-PLJJNFILSA-N 448.424 0.286 0 1 ICAF endogenous,in-man COc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)coc2c1 59728934 OFUWGCQDMVDLIR-XSXWSVAESA-N 446.408 0.353 0 1 ICAF O[C@@H]1[C@@H](CSc2ccccn2)O[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 38450193 XRCPFVLMWWSWRO-QSZQBFGUSA-N 430.490 0.834 0 1 ICAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)CN2CCOCC2)C1 95796316 HUFFCJXPTCNNEK-IBGZPJMESA-N 442.516 0.484 0 1 ICAF CCOC(=O)c1c(CC)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 103178446 AQAYNJCYCCXMQK-UHFFFAOYSA-N 442.454 0.477 0 1 ICAF CCCC(=O)Nc1ncnc2c1nc(S)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O 169345321 HHZUHLNKXLVMHU-ZRFIDHNTSA-N 431.367 0.628 0 1 ICAF O=c1nc(O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 254144209 IUMAVLBFWDFTEU-PGVBMLAISA-N 448.435 0.838 0 1 ICAF Cc1ccc2oc(=O)cc(Cn3cc(Cn4cnc5c4c(=O)n(C)c(=O)n5C)nn3)c2c1 1857602109 VZDHLCZKVDBCIY-UHFFFAOYSA-N 433.428 0.537 0 1 ICAF O=C(NCCN1CCCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CC1 95881161 JZDBNGOYRDIIBV-PZBISTMVSA-N 428.533 0.351 0 1 ICAF O=P(O)(O)OCO[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(-c2ccccc2)cc1 653843984 MXIBNTIDFRRDKG-GFEQUFNTSA-N 442.357 0.623 0 1 ICAF COc1ccc([C@@H]2CCc3c(cc(OC)cc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)cc1 59727909 MPDDNOZYQCUCDA-HFJIGHFISA-N 448.468 0.949 0 1 ICAF C[C@H](O)C(=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 253693073 XXODEMBNTRANPZ-NVEYVMSJSA-N 442.549 0.100 0 1 ICAF Cn1c(N)c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c(=O)n(C)c1=O 962929196 SGQGAOMQQZIXER-FUHWJXTLSA-N 438.440 0.852 0 1 ICAF CC(C)=CC(=O)N1C[C@H](NC(=O)NC(C)C)C[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O 2356321019 HSIQRXSSGFYZFL-GUDVDZBRSA-N 443.548 0.843 0 1 ICAF COc1ccc(-c2cc(=O)c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356632688 GWOKWCRSUJQOMD-TWGBQZSLSA-N 430.409 0.647 0 1 ICAF Cn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCC4)[C@@H]3C(=O)N2C1 2356315675 FPXPOCBXNCZIMZ-ATLSCFEFSA-N 427.505 0.014 0 1 ICAF OC[C@H]1O[C@H](OC2=C(c3ccc(O)cc3)O[C@H]3C=C(O)C=C(O)C3=C2)[C@@H](O)[C@H](O)[C@H]1O 2356843666 NOCBGBQYCLQXDQ-KUJSBWEGSA-N 434.397 0.100 0 1 ICAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O 59733163 OOZLPFOTSYKMTJ-QYDULMRYSA-N 448.380 0.403 0 1 ICAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1S(C)(=O)=O 95880205 CKBFCWNZWGGYKX-XYVMCAHJSA-N 436.461 0.751 0 1 ICAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(-n4cnc(CN5CCCC5)c4)nc23)N1 117817685 BHPXRWBGKASCGE-CHHVJCJISA-N 434.464 0.660 0 1 ICAF C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CCC(N)=O)C(=O)O 145963261 OXVOIWYRXPRXGD-NHYWBVRUSA-N 444.444 0.796 0 1 ICAF CC(C)(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12 1857539450 QXESRVIOJICIGF-GURMABIDSA-N 436.491 0.116 0 1 ICAF OC[C@H]1O[C@H](OC2=C(c3ccc(O)cc3)O[C@@H]3C=C(O)C=C(O)C3=C2)[C@@H](O)[C@H](O)[C@H]1O 2356843668 NOCBGBQYCLQXDQ-WEZPBNDISA-N 434.397 0.100 0 1 ICAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)c3ccccc3F)O2)CC1 95887368 JLPSQBARJGYMKN-SGLNWRHMSA-N 449.523 0.739 0 1 ICAF Nc1ccc(-c2ccc3nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c3c2)cc1N 587221823 QPESTUYQZMIOQQ-GOEBONIOSA-N 440.460 0.698 0 1 ICAF C[C@@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@H]4C(=O)N[C@@H](c5nc6ccccc6c(=O)n54)N1[C@@H]23 2356385417 MLDFAXSXLVAFNZ-FHWQLGNISA-N 429.436 0.734 0 1 ICAF COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1 4110463 BZLKESXDRIKDHF-UHFFFAOYSA-N 446.485 0.553 0 3 ICAF CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 8599058 HNBCWTYNSIMNQR-UHFFFAOYSA-N 434.449 0.636 0 1 ICAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)Cc4cccs4)[C@@H]3C(=O)N2C1)C1CCC1 36353256 QDGGUSJYDLSBPC-VUNQQRPYSA-N 430.530 0.276 0 1 ICAF biogenic Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NC(=O)c3cnccn3)[C@@H](CO)O2)cc1 95908134 DDPFGBWVBZCTOM-VDZJLULYSA-N 434.518 0.792 0 1 ICAF O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3CO)cc(O)c12 2356653744 JESDKNLHROQYES-JYNSCFLWSA-N 432.381 0.255 0 1 ICAF C[C@]12C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 2356663346 BQXLDTNVUMHVIU-GQLLTMPISA-N 448.512 0.333 0 1 ICAF N=c1nc(O)c2nc(SCC=Cc3ccccc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2[nH]1 2356741112 LERQYANQLBUZFN-ABYLEIOUSA-N 431.474 0.361 0 1 ICAF O[C@@H]1[C@@H](CSc2ncccn2)O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 38398973 NFGONGUAEYZABN-RSUGUSAISA-N 431.478 0.229 0 1 ICAF COc1ccc2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1 45496941 PBCGRQKWRZFRCB-JOCHJYFZSA-N 435.440 0.996 0 1 ICAF C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)N[C@@H](CC(N)=O)C(=O)O 145961994 IZTQESQONZUFKI-YGRLFVJLSA-N 430.417 0.406 0 1 ICAF Cc1cc(Br)c2[nH]c(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc2c1 587219912 PXMWPJBVMZFERC-NXEZZACHSA-N 427.255 0.938 0 1 ICAF CN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4cc[nH]c(=N)c4)c(=O)c23)C1 1857550016 LDDZOYZAVNQBER-UHFFFAOYSA-N 434.547 0.673 0 1 ICAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356415946 CACGKEKIUJWMQD-ZADIZFFCSA-N 446.452 0.721 0 1 ICAF Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2OC2Sc3ccccc3S2)c(=O)[nH]1 28456967 MFGQCPVLDJCJBF-VFEKFORGSA-N 435.487 0.519 0 1 ICAF CC(C)NC(=O)N[C@@H]1C[C@H]2C(=O)N3CCN(C(=O)NC4CCCCC4)C[C@@H]3C(=O)N2C1 36364298 LSPUWNOYHAGADB-IXDOHACOSA-N 434.541 0.232 0 1 ICAF biogenic CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(N)cc1 40402292 XTLYBZCPCSUVAU-UHFFFAOYSA-N 442.469 0.496 0 1 ICAF CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O 73198912 QYZSFUZXHDYVHA-PTTAZLHSSA-N 442.557 0.408 0 1 ICAF 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=O 2356476030 YOSOWEHAEZDGPS-VKQYTEKBSA-N 434.441 0.248 0 1 ICAF COc1ccc([C@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3C2)c(O)c1 85931349 NJODPRHPJQYTHX-PKJSEPPTSA-N 434.441 0.298 0 1 ICAF in-man Cc1ccccc1OCc1nc(SCC(=O)[C@H]2C(=O)NC(=O)N(C3CC3)[C@H]2N)n[nH]1 208716864 LAZFQQYIOWHECT-HZPDHXFCSA-N 430.490 0.969 0 1 ICAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3Cl)[C@H](O)[C@H]2O1 2356289865 BVAPASHHAKGHIK-SENVTWLFSA-N 435.912 0.550 0 1 ICAF O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H]2O)cc1 2356358074 MZTWPATZCJDWOC-WHCFWRGISA-N 430.409 0.648 0 1 ICAF Nc1nc(SCCc2ccc(C(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 84707856 OATSKNIBVCRQCS-LSCFUAHRSA-N 447.473 0.053 0 1 ICAF COC[C@@H]1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@@H](C(=O)[C@H]3O)C(C)(C)[C@@H](O)C[C@H]1O 2356462277 MDENNICXVBURAU-ADABJHRRSA-N 438.517 0.494 0 1 ICAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(-c3ccc(O)cc3)cc(=O)oc2c1 2356644075 RHQMMFRZBGVKSM-DENWASCKSA-N 446.408 0.353 0 1 ICAF O=C(Nc1ccccc1)N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCC(O)CC3)N2C1 2356830156 JEUMTDMAHGSIHI-LMMKCTJWSA-N 429.521 0.513 0 1 ICAF CC(C)COC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763364 BCFNWBHMWJJQAD-ZBFHGGJFSA-N 433.465 0.805 0 1 ICAF O=C(Cc1cccs1)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12 27759206 SEQDRKOVULWYBS-SWLSCSKDSA-N 437.528 0.940 0 1 ICAF CCN1C(CN(CCOC)CCOC)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O 34049533 UJNYQCBEIGHIEU-UHFFFAOYSA-N 439.581 0.355 0 1 ICAF N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 39807970 DJPXNKUDJKGQEE-SQNIBIBYSA-N 427.457 0.328 0 1 ICAF biogenic CC(C)C(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)[C@H]2[C@@H]([C@@H](C)O)C(=O)N12 40374080 BLFUDSPFNQCGGG-OJVARPOJSA-N 442.534 0.605 0 1 ICAF O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1)C1CCOCC1 95905137 KCHYUVYXNBPTKU-ZCNNSNEGSA-N 440.562 0.947 0 1 ICAF Cc1ncc(Nc2cncnc2)c(C(=O)Nc2cn(C)nc2C(=O)NCC(C)(C)O)n1 150143265 KWCDVICFNMSPTJ-UHFFFAOYSA-N 425.453 0.805 0 1 ICAF COc1ccc(C(=O)NC[C@@H]2O[C@@H](Cc3cc(CN4CCNCC4)on3)CC[C@@H]2O)cc1 2356287185 DPWDWNJLTUXVHM-HJNYFJLDSA-N 444.532 0.969 0 1 ICAF CCOc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36271882 RJQWYWWAUXUROK-HLWBMUKBSA-N 427.461 0.936 0 1 ICAF Cc1cc(COC[C@H]2O[C@H](n3cnc4c(N[C@H]5CCOC5)ncnc43)[C@H](O)[C@@H]2O)no1 49016264 UFKMTUDKHYLTIC-SIGKZPCZSA-N 432.437 0.160 0 1 ICAF OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@@H](O)[C@@H](O)[C@@H]1O 59729407 VGSYCWGXBYZLLE-AUZLFOOHSA-N 446.408 0.204 0 1 ICAF Cc1cccc(S(=O)(=O)N2[C@@H]3Cn4c(cccc4=O)[C@H]2[C@@H](C(=O)N(C)C)[C@@H]3CO)c1 95755229 DIVLOMPALFPCBT-BEKAIBRUSA-N 431.514 0.597 0 1 ICAF O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12 2356464788 TXLQONQJSWSJJX-VHQPJYBDSA-N 432.381 0.050 0 1 ICAF CCCCCCn1cc(CN2C[C@@H](N3CCN(CCN(C)C)CC3)CS2(=O)=O)nn1 95571397 NCXSLYOBSQBRPL-HXUWFJFHSA-N 441.646 0.552 0 3 ICAF COc1ccc(C(=O)N2CCN(C(=O)NC(C)C)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 5414625 NJTMFUVWZLHPGF-ROUUACIJSA-N 445.520 0.334 0 1 ICAF biogenic 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