smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)C1CCCCC1 4147953 UNDOLKFGOKEKCX-MOPGFXCFSA-N 480.587 0.335 0 1 JCAF biogenic COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(C)=O 25420623 COCNNBZQERIROF-SFTDATJTSA-N 468.510 0.664 0 1 JCAF biogenic CCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCCc3ccccc3)O[C@@H](C(=O)O)[C@](O)(C(=O)O)[C@]1(C(=O)O)O2 40491944 ZYHSEZCWOZQAHK-DLKQTQRRSA-N 496.465 0.321 0 1 JCAF CN(Cc1ccc2c(n1)[C@H](N)N=C(N)N2)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 53253798 VKSSGVWSNWWERK-MAUKXSAKSA-N 455.475 0.463 0 1 JCAF COC(=O)C(C)(C)NC(=O)[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169694460 JPAWAVRQIRHWTN-RGCKDTJUSA-N 484.549 0.819 0 1 JCAF CC(C)S(=O)(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772571290 LKXMONJBVDTDJU-HNNXBMFYSA-N 488.618 0.916 0 1 JCAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(CCCN2CCCC2=O)C(=O)[C@H]2C[C@H](O)CN23)cc1 2356289841 BCKLPTIDUFOYQY-LEWJYISDSA-N 483.569 0.016 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C(N)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356454720 UUFPXZXXGUXZNE-KYHREEPGSA-N 467.427 0.247 0 1 JCAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@]34[C@H]2[C@@H](O)[C@]2(OCO[C@]25C[C@@H](O)[C@@H]2C[C@@H]3[C@@H]5[C@@H]2OC)[C@@H]14 2356537925 LPVPZGIMGQGDTR-ODCICDMXSA-N 465.587 0.637 0 1 JCAF CN1[C@H]2CCN(Cc3ccc(CO)o3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356823583 AJHDIDVCBUFRDJ-WPWBMXPQSA-N 497.620 0.232 0 1 JCAF O=C(NCCN1CCOCC1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]12 2356824185 GTGPIYPPDWOZPZ-FPSMNIFISA-N 454.980 0.782 0 1 JCAF CCCOC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(C)=O 32138253 IQZUWHPFZWCSLO-YAFCLFEMSA-N 467.548 0.214 0 1 JCAF COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 96935475 KSVHMKKTIJUFJJ-JFRBDUGISA-N 460.435 0.836 0 1 JCAF O=C(OCc1ccccc1)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2 101107606 MNFHPWIRVBXAEP-HVGFECITSA-N 496.524 0.792 0 1 JCAF CCOP(=O)(C[C@H](O)Cn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1)OCC 103279872 VGVSOZGFMWGIRY-GFCCVEGCSA-N 489.857 0.354 0 1 JCAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)cccc1-n1cnnn1 206927770 PEJGEHGRLDYVDM-RXVVDRJESA-N 487.528 0.168 0 1 JCAF COc1ccc([C@@H]2CCc3c(cc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)O2)cc1OC 232408114 ZNWIOJJMPZWSQO-QUOJUTTLSA-N 464.467 0.654 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc(N)c(N)cc2[nH]1 587221326 FCPWBJSAOKRWCI-PEBVRCNWSA-N 474.566 0.220 0 1 JCAF COc1cc(O)c2c(c1OC)O[C@H](c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2=O 2356505930 USFORMJNRLYQEY-YIMXOKLUSA-N 494.449 0.000 0 1 JCAF CC(C)(O)[C@H](COc1c2occc2cc2ccc(=O)oc12)OC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 36455118 IRLMRXHNZUJFJB-OMZAKKJZSA-N 478.450 0.208 0 1 JCAF biogenic,in-vitro Nc1ncnc2c1c(Sc1ccccc1F)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1 1857559045 AJJJGLHJXZOKIV-JBLDHEPKSA-N 456.481 0.567 0 1 JCAF CC(=O)OC[C@]1(O)[C@H]2CC[C@@H]3[C@@]45CCCC(C)(C)[C@@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@@]3([C@@H]2O)[C@@]1(C)O 2356505727 NCLFOEIBZLMRTN-NSDDVFHSSA-N 482.570 0.896 0 1 JCAF Cc1cc(O)c2c3c1C(=O)[C@@]1(O)C[C@@]3(COC2=O)[C@@]23COC(=O)c4c(O)cc(C)c(c42)C(=O)[C@H]1[C@H]3O 2356594759 HKQOUBJTSKDKMN-QGPYWCRQSA-N 492.436 0.736 0 1 JCAF CC1=CCC[C@@H](C)[C@@H](C)OC(=O)C=C[C@@](C)(O)CC[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356664565 ZXQPHIUZDVZILF-MJEGNXGXSA-N 458.548 0.567 0 1 JCAF COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NS(=O)(=O)c2cn(C)cn2)CCN1C(=O)c1ccco1 2356752646 GXCCOKDWRJDMGQ-PMPSAXMXSA-N 493.542 0.129 0 1 JCAF CCOC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC 17254952 WAXMJAFIZOBPOG-PMUMKWKESA-N 475.550 0.370 0 1 JCAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O 28375025 CXJVHAFXBCEOKB-FDFHNCONSA-N 496.564 0.667 0 1 JCAF in-vivo COc1cc(-c2cn([C@H]3C[C@H](O)[C@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c(OC)c(C)c1C 36175735 SWUOTQQSLTVPET-CWRNSKLLSA-N 472.387 0.595 0 1 JCAF O=S(=O)(Cc1ccccc1)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@@H]21 36364570 SLKWFIYJPCTUJR-GJJHYRHESA-N 471.495 0.896 0 1 JCAF biogenic Nc1ncnc2c1nc(Sc1ccccc1)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 48998206 DLNPHXRMYHEHFM-SDBHATRESA-N 455.389 0.288 0 1 JCAF O=P(O)(O)C(O)(CCCCOc1nonc1S(=O)(=O)c1ccccc1)P(=O)(O)O 49112896 PSWFNEHHRVMWEJ-UHFFFAOYSA-N 472.305 0.453 0 1 JCAF in-vitro COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 59733197 UXXAEVMOIUAYQT-KEXGRDQZSA-N 462.407 0.792 0 1 JCAF O=C(NCc1cccc(N2CCN(C(=O)Cc3n[nH]c(=O)[nH]3)CC2)c1)c1nc2ccccc2c(=O)[nH]1 114401023 FMEMUXYNXWETSE-UHFFFAOYSA-N 488.508 0.156 0 1 JCAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(S(C)(=O)=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142587755 URJNKCNVKUSDLF-CYVIZDSUSA-N 466.447 0.261 0 1 JCAF CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1N1C(=O)C(=O)c2c(C)cc(Cl)nc21 299816085 QIXIALKJNWSAIM-XJSCNUFRSA-N 454.819 0.724 0 1 JCAF B[P@](=O)(OC[C@@H]1CC[C@H](n2ccc(O)nc2=O)O1)O[P@](=O)(O)C(F)(F)P(=O)(O)O 299847230 YOJBYHHDCJFCGU-LZBIVTRRSA-N 481.971 0.314 0 1 JCAF NC(=O)c1nn(CC(=O)N2[C@@H](C(=O)N[C@@H](CO)[C@@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccccc12 1772625162 ZLRYUBKFHLADGS-ZPPJNMKPSA-N 480.352 0.796 0 1 JCAF CCN1C[C@@]2(CO)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@@H]23)[C@]1(OC)C[C@H](OC)[C@H]2C[C@@]4(O)[C@H]1[C@@H]2OC 2356352306 QZLKGEWVHZXRAM-ZKEPYKDMSA-N 497.629 0.040 0 1 JCAF CC=C1C(=O)O[C@H]2CCN(C)CC=C(COC(=O)[C@](C)(OC(C)=O)[C@H](C)[C@@H]1OC(C)=O)[C@H]2O 2356354080 VOBYUQUSCXWYBC-OIACUDHQSA-N 467.515 0.914 0 1 JCAF COc1ccc(-c2cc(=O)c3c(OC)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356679762 FYPLZVVQSPMLPL-GMISPTPDSA-N 460.435 0.656 0 1 JCAF COc1cc2c(=O)c(C)coc2c(O)c1CC=C(C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356687856 DCOMGKPALJFBHZ-YAFMOFCGSA-N 452.456 0.121 0 1 JCAF O=C(CS(=O)(=O)c1ccccc1)N[C@@H]1CCN2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]2C1 2356761655 TUTUMESIYHRSBU-UXPWSPDFSA-N 471.535 0.383 0 1 JCAF NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(CN1CCOCC1)=C2 12503368 PZLYYZPXSSNGJS-UHFFFAOYSA-N 457.555 0.983 0 1 JCAF in-vivo O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)CNCc1c(F)cccc1F 13533761 GGULFOKMDYFZLP-SFHVURJKSA-N 496.492 0.733 0 1 JCAF CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(CCCC(N)=O)c4ccccc43)cc1C2 34176902 MWPKUIJGIOKDBJ-RUZDIDTESA-N 490.520 0.726 0 1 JCAF C#CCO[C@@H]1CCN(C(=O)CSCC(=O)O)[C@@H](C(=O)N[C@@H](Cc2cccs2)C(N)=O)C1 36355949 IWWBIYHBMSIZAZ-VNQPRFMTSA-N 467.569 0.088 0 1 JCAF biogenic CCSc1nc(N)c2ncn([C@@H]3C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O3)c2n1 38151959 WYMMGKNLNDNKTC-FXQIFTODSA-N 471.325 0.395 0 1 JCAF CCCCC[C@@H](C[C@@H](O)CCc1ccc(O)c(OC)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 38969901 IJSYHUFAWPXPKA-MTLKXPBVSA-N 458.548 0.850 0 1 JCAF O=C(OCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2c1-c1ccccc1C2=O 40873848 DOSKEJRUZAUVBR-WDVFSZROSA-N 458.463 0.652 0 1 JCAF COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3C2)c(O)c1OC 59729499 SXHOGLPTLQBGDO-DTKBHVRJSA-N 464.467 0.307 0 1 JCAF CCCCC[C@@H](C[C@@H](O)CCc1ccc(O)c(OC)c1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85800652 IJSYHUFAWPXPKA-HYMYFKLESA-N 458.548 0.850 0 1 JCAF in-man CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c2n1 103225579 JRAHGLNTLSHYGH-CXZHUBDXSA-N 494.524 0.968 0 1 JCAF CN(C)C(=O)CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 146949986 BCMKRTYOKFCCCY-UHFFFAOYSA-N 456.522 0.704 0 1 JCAF CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@@H](OC)C[C@H]2N1 618014566 YGNQXMWERRVWBY-AQFHFAHGSA-N 476.574 0.962 0 1 JCAF CS(=O)(=O)N1CCN(C(=O)C2CCCCC2)[C@H](C(=O)N[C@H](CC2CCCCC2)C(N)=O)C1 2356817944 DOXUQFKZXHOWKQ-MOPGFXCFSA-N 470.636 0.980 0 1 JCAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@H](CCN3Cc3csnn3)N2C)CC1 2356868310 XAFXHCFZRFJEKI-ZIFCJYIRSA-N 464.592 0.103 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@H]1O 13373943 AKENCGNASJPQNR-OCDZFRPQSA-N 490.417 0.326 0 1 JCAF in-man COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14813779 VSFKAJPKOFGJTH-KMHBYZIFSA-N 462.407 0.059 0 1 JCAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNS(C)(=O)=O 28825097 QYOFYAKDSWQGDP-QGZVFWFLSA-N 467.596 0.504 0 1 JCAF COc1cc(OC)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 59736462 UNGVNKDKEMZSGJ-YRFMLNNJSA-N 460.435 0.656 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)cc3o2)ccc1O 59736736 JCIFZANQIXZLGH-XTNBEGJDSA-N 476.434 0.403 0 1 JCAF Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)NCC(=O)O)c3ccccc32)cc1 473112244 BQQVMMHEBLDZBH-UHFFFAOYSA-N 457.464 0.686 0 1 JCAF CN1C[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H]2NC(=O)N(c3ccccc3)C(=O)[C@H]21 618016351 MGFWZLKMUNUWAC-OTWHNJEPSA-N 471.539 0.048 0 1 JCAF O=C(/C=C/C1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NCC(F)(F)F 13442958 LIGOTBDZSNNGME-ADZHHRPISA-N 457.386 0.635 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](N2C(=O)C(=O)c3cc(C)ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17216392 SJEUBXMROUBUSK-LOAODKNJSA-N 491.449 0.607 0 1 JCAF CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O 28229307 JQVGPPWAXQSINC-WNHJNPCNSA-N 480.631 0.915 0 1 JCAF CS(=O)(=O)N1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 95881141 DBGFUFNPAIRUPM-MJUUVYJYSA-N 491.541 0.436 0 1 JCAF COc1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O 238748367 IMYMZHKXWBRMPB-JSWAAJRMSA-N 462.407 0.100 0 1 JCAF Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=c3ccc(Cl)cn3C)[C@@H]2SC1 377578538 CMMDRQLZUSYNOL-RISCZKNCSA-N 453.937 0.517 0 1 JCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc(I)c2[nH]1 587219718 LHEZAWVFXMTOGO-WCBMZHEXSA-N 460.228 0.992 0 1 JCAF O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356386604 PVPDIJGSCANSAG-CQALGVAQSA-N 476.522 0.808 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O 2356605775 RECSNXAWHKPBJA-OUJJJWMZSA-N 462.407 0.748 0 1 JCAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@H](CCN3Cc3ccccn3)N2C)CC1 2356820839 FOVQEZZQVSTDOH-URVUXULASA-N 457.575 0.647 0 1 JCAF CCOC(=O)Cn1cc(CN2[C@H](C(=O)OC)CN(Cc3ccc(Cl)cc3)CCS2(=O)=O)nn1 96019732 SYDLGRGOHWIWIQ-SFHVURJKSA-N 499.977 0.684 0 3 JCAF Nc1ncnc2c1nc(SCCc1ccccc1)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 48999456 YYLOKHWVXJZHRN-LSCFUAHRSA-N 483.443 0.472 0 1 JCAF COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)CC2=O 59777780 VHGJMSVFUPCQGC-MBTNQKKPSA-N 478.450 0.295 0 1 JCAF CCCCC[C@@H](O)C[C@@H](O)CCc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(OC)c1 85800642 NIZBVVCYJIIIMW-KNYXKOKPSA-N 458.548 0.499 0 1 JCAF in-man CNC[C@H]1Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95859298 KOTZITAVGRXIOH-GRDNDAEWSA-N 451.549 0.660 0 1 JCAF CN1CCN(C(=O)[C@H]2[C@H]3c4ccc(C5=CCCCC5)c(=O)n4C[C@@H]([C@@H]2CO)N3S(C)(=O)=O)CC1 95881666 NRVZDTJJXPAHOA-VXSCBNMQSA-N 490.626 0.503 0 1 JCAF O=C(NC1Cc2ccccc2C1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1C(=O)c1cnccn1 95881817 UFMLPCAJUBVDJE-PBIIQAGSSA-N 471.517 0.726 0 1 JCAF COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)NCCN(C)C)c1=O 149040400 OSYORQDUUBUZPF-UHFFFAOYSA-N 499.543 0.886 0 1 JCAF CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](COC(=O)CN(C)C)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1 221932518 IWMVHALCBBHSLY-YGWKMTKUSA-N 488.537 0.313 0 1 JCAF CSc1nc(O)c2nc(C)c(=O)n([C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2n1 254224201 OCGCRXHKNHZQSV-DGBRYZOVSA-N 482.471 0.246 0 1 JCAF CC(=O)N[C@H](Cc1c[nH]c2ccc(C)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O 299827523 KODQIOQEFNNHNQ-FCHUYYIVSA-N 463.538 0.853 0 1 JCAF O=S(=O)(O)c1cc(S(=O)(=O)O)c2[nH]c3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2c1 1857587749 LBHWDDOYJFYHTP-UHFFFAOYSA-N 487.467 0.308 0 1 JCAF CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc2n(c(=O)c1C)[C@@H](O)c1cc3ccccc3nc1-2 2356453386 WGXCXIBEEPBFOO-IUOCTDMMSA-N 484.505 0.492 0 1 JCAF CN1C(=O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)N=C(c2ccccc2)c2cc(Cl)ccc21 2356710090 KFYGTOURBGCWNQ-CGSRYZMKSA-N 476.869 0.389 0 1 JCAF CCOC(=O)[C@H](Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C(N)=S)cc1 13781577 XUBBHZIMNINHAR-KRWDZBQOSA-N 491.595 0.174 0 1 JCAF Nc1ncnc2c1nc(SCCCc1ccccc1)n2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O 40639937 JMJDJKRUMCJTKC-WLLUSJSYSA-N 497.470 0.862 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1OC 59728199 YTBPZTCMIQMEMA-KDQFFHPLSA-N 460.435 0.656 0 1 JCAF CN(C)CCN1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCC[C@@H]21 169686409 NCHJZVXFXOCVMJ-KMFMINBZSA-N 497.599 0.138 0 1 JCAF CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@H](n3cc(F)c(O)nc3=O)O[C@H]12 253776803 BNTVMMYINBSHJK-KJWHEZOQSA-N 454.455 0.659 0 1 JCAF CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)[C@@H]([C@@H](O)[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O 255279192 WZGFOLQVPYVJCB-CJHYVOLASA-N 470.559 0.281 0 1 JCAF COc1ccc(/C([O])=C/SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1OC 584905563 UOCGTKQXWHMHNW-STQMWFEESA-N 484.507 0.044 0 1 JCAF in-vitro COc1ccc2c(c1)OC[C@@H]1c3ccc(OC)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3O[C@@H]21 2356391671 YNPMPTSPHXFOLK-CRJVHXCYSA-N 462.451 0.492 0 1 JCAF CCN1C[C@@]2(C)CC[C@H](OC)[C@@H]3[C@H]1[C@](O)([C@H](OC)C2)[C@]1(O)C[C@H](OC)[C@H]2C[C@]3(O)[C@H]1[C@H]2O 2356726566 XLNSWLYHHGTUPA-UMLGIEAWSA-N 455.592 0.150 0 1 JCAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NCN(CC1CCC1)S2(=O)=O 588172 WQNVQKKVNMNOEU-UHFFFAOYSA-N 460.560 0.933 0 1 JCAF COc1cccc(NC(=O)N[C@@H]2CCN(C(=O)c3cccn3C)[C@@H]2C(=O)N(C)CC(N)=O)c1 25171236 UBUGODBBCMNPMB-APWZRJJASA-N 456.503 0.382 0 1 JCAF biogenic Nc1nc(=O)c2c([nH]1)NC[C@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)N2 28258448 SWTBYGDYFNKVAR-UONOGXRCSA-N 458.475 0.629 0 1 JCAF CC(=O)O[C@@H]1[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O[C@H]([C@@H](O)CO)[C@@H]1O 59731116 MOUVVAJSRUZRJN-CKOPJQCQSA-N 474.418 0.663 0 1 JCAF biogenic COc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3o2)cc1O 59734890 NSUGQZFWSLTJRI-PGPONNFDSA-N 462.407 0.100 0 1 JCAF COc1ccc([C@@H]2CCc3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O 95099465 OWIWTGCIOOWGCZ-QBUJOIIVSA-N 464.423 0.444 0 1 JCAF biogenic,in-vitro COc1cc(O)c2c(=O)cc(-c3cccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3O)oc2c1OC 238732645 JCUIPEIMZRLNKQ-SLEIARFRSA-N 492.433 0.067 0 1 JCAF CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)nn2C)CC1 474604807 DYSXVZYXONDGJF-UHFFFAOYSA-N 461.534 0.856 0 1 JCAF Cc1nc(-c2cccc(NC(=O)N[C@@H]3C[C@H](Cn4cc(CN(C)C)nn4)[C@H](O)[C@@H]3O)c2)no1 2356336586 LUNHDPNIYSONOF-DQEVTTJGSA-N 456.507 0.630 0 1 JCAF Cc1nc(-c2cccc(NC(=O)N[C@@H]3C[C@H](Cn4cc(CN(C)C)nn4)[C@@H](O)[C@@H]3O)c2)no1 2356336588 LUNHDPNIYSONOF-UTRMSSBJSA-N 456.507 0.630 0 1 JCAF CCOC(=O)CCc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c2occ3c2c1CC[C@H]3CO 2356486178 IERGEHZWGSNCPA-PTLCLKAXSA-N 496.509 0.138 0 1 JCAF CC(C)(O)[C@@H](NC(=O)C[C@H](N)CCCCN)C(=O)NC(=Cc1cc(O)c(Cl)c(O)c1)C(=O)O 2356544982 LGIARSLOMQCKGX-XIKOKIGWSA-N 486.953 0.395 0 1 JCAF O=S(=O)(O)O[C@H]1[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@@H](CO)[C@@H](O)[C@H]1O 13340959 NSGOKDPIHZLAAL-FCOUIALMSA-N 470.452 0.274 0 1 JCAF in-man Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OC[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C1 13558741 VUGGRZMGKXPUEU-JGVFFNPUSA-N 471.196 0.664 0 1 JCAF CCCCC[C@@H](C[C@H](O)CCc1ccc(O)c(OC)c1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15257003 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205399751 LEHXYLCBOVXRTG-DNVCBOLYSA-N 467.454 0.805 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2nc(Cl)c[nH]c-2n1 587226442 TXYJWLGXHVNXAA-MJVIPROJSA-N 480.957 0.451 0 1 JCAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1 653786014 QNCPQBFIQUQVFE-OIODXMIOSA-N 466.506 0.450 0 1 JCAF CCN1C[C@@]2(COC)[C@H](O)CC[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 2356551054 YPJNTJHXPKFINJ-HCYXDDQESA-N 467.603 0.271 0 1 JCAF COc1cc2c(cc1C1=Cc3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O[C@H]1OC)OCO2 2356601293 RBOIVOGFICXJQE-MIYXWFHDSA-N 490.461 0.508 0 1 JCAF O=C(O)[C@@H](O)CCCCCCCCCCCC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356754254 PYQPHFFDDTTXLX-IURQCIJFSA-N 466.568 0.291 0 1 JCAF O=c1c(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)coc2cc3c(c(O)c12)OCO3 15104412 SWSLNGRJTHYWLO-SNHUQACASA-N 460.391 0.073 0 1 JCAF endogenous,in-man CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCO 29049445 IMJVPXPGIOZBDA-GOSISDBHSA-N 461.567 0.453 0 1 JCAF Cn1cnc(S(=O)(=O)NCCN2C[C@H]3CN(CCOc4ccc(C#N)cc4)C[C@@H](C2)O3)c1 35998559 WJXJSOGBWAHNMS-BGYRXZFFSA-N 460.560 0.034 0 1 JCAF COc1cc(C(=O)O[C@H]2[C@@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O 85816769 NNIPMYIDMKBMBF-NSNOHRKYSA-N 492.433 0.836 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(OC)c3o2)ccc1O 86046953 XXUHDKDDHQURGH-YPILJKOLSA-N 492.433 0.067 0 1 JCAF in-man COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1 95885899 CHDWOLRJOKXHRR-MKXGPGLRSA-N 456.561 0.446 0 1 JCAF COc1cc(O)c2c(=O)cc(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c3)oc2c1 238772798 AOEMDACKQKXTER-LCNLMQJVSA-N 476.434 0.362 0 1 JCAF Cn1cc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNCc4cnccc4C(F)(F)F)[C@@H](O)[C@H]3O2)cn1 2356304603 UIPOTWAHHFSCLF-BEUFEYIVSA-N 469.464 0.916 0 1 JCAF COc1cc2ccnc(Cc3ccc4c(c3)OCO4)c2cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356506688 ODWMVIKLQPNDOE-KNOCVWDGSA-N 471.462 0.742 0 1 JCAF C[C@@H]1O[C@H](Oc2c(O)cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2O)[C@H](O)[C@H](O)[C@H]1O 2356616466 XYYQCFHURDCSBG-QCDYTEDHSA-N 464.379 0.194 0 1 JCAF COc1cc2oc(-c3c(O)cccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(=O)c2c(O)c1OC 2356692322 RAHSMXDAFMQQCL-NAVHFGAJSA-N 492.433 0.067 0 1 JCAF CC[C@H](C)CCC=CC(=O)N[C@@H]1CCCNC(=O)[C@@H](C(C)C)NC(=O)C(=O)[C@H](C)NC1=O 2356769313 AYUSCZXMHKYUPT-IMBTUZDBSA-N 450.580 0.978 0 1 JCAF COc1c(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 8829456 LNOHXHDWGCMVCO-MKISOMSKSA-N 460.391 0.445 0 1 JCAF biogenic,in-vitro OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccnnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 45338553 RMHFHISETLPRGE-LHKMKVQPSA-N 450.904 0.754 0 1 JCAF CC1(C)c2ccc(CN[C@@H]3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1O 49088938 BASVHHFDIDWTOR-POVPESKVSA-N 472.546 0.721 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1O)[C@@H](OC)[C@H]24 85492923 MSIFWQXGXCPJTR-JHBADUCDSA-N 465.587 0.637 0 1 JCAF biogenic,in-vitro Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 95885456 AWPWAXOXJYEHIS-NMLBUPMWSA-N 468.572 0.542 0 1 JCAF CCCSC[C@@H](C(=O)O)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 100784543 FZUFYURZWWQOLT-QXSJWSMHSA-N 453.565 0.325 0 1 JCAF COc1cc(C(=O)OC[C@H]2O[C@H](OCCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O 2356447911 JCEBPWPHOBEOSJ-KHOWPEFISA-N 480.466 0.339 0 1 JCAF COc1cc(C(=O)O[C@H]2[C@H](O)[C@H](Oc3ccc(O)cc3OC)O[C@H](CO)[C@@H]2O)ccc1O 2356480412 BQFNMUSWSUTBJD-WVXKDWSHSA-N 452.412 0.158 0 1 JCAF CC(=O)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 2356517074 VSTCVIKTKRJCOT-UAJRRJFRSA-N 488.445 0.775 0 1 JCAF COc1cc(OC)cc(-c2oc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)c1 2356522174 YJVIBQPIETZRSU-JJQVTLSRSA-N 492.433 0.067 0 1 JCAF O=C1O[C@H](CCCOC(=O)c2cccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c2ccccc21 2356604956 LZJUXPZOAMNNQD-GTVXTHJESA-N 490.461 0.420 0 1 JCAF CO[C@]12C[C@@H]3[C@H]([C@H](O)[C@H](OC(C)=O)[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]34C)[C@@](C)(O)C1=CC(=O)O2 2356627064 UXOQWMQISLGAQT-OEUNICTHSA-N 496.553 0.995 0 1 JCAF CCOC(=O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 13370559 ZPLSXLOSDYMYJW-YKZCJQPKSA-N 474.418 0.621 0 1 JCAF COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 14727368 OEFVQTLECRIMST-JEOLOZOZSA-N 478.406 0.412 0 1 JCAF C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CCCCC2)C1 29330088 KUEYZBZJSDWETP-RDJZCZTQSA-N 452.625 0.521 0 1 JCAF Cc1cccc(S(=O)(=O)NC(=O)NCCOCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1 40849246 BZVHQWPTWSGINK-UHFFFAOYSA-N 498.583 0.996 0 1 JCAF COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2OC)ccc1O 59768381 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CC(C)c1cc(-c2coc3c(CO)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)ccc1O 2356707297 PLZZCAWIBCBPEU-OXGLLWLOSA-N 488.489 0.960 0 1 JCAF CC(=O)NCSC[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O 16032955 IXZHJKNPVJYURV-UYAOXDASSA-N 498.561 0.880 0 1 JCAF biogenic CCN(CC)c1c(C)nnn1[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17197310 ZNLIRWNOHWVJJA-TYZHSBRISA-N 484.506 0.688 0 1 JCAF COc1ccc(S(=O)(=O)N2CC[C@H](NC(=O)CSC)C[C@@H]2C(=O)NCCCC(N)=O)cc1 33864378 NKQBGOFPABFRBG-WMLDXEAASA-N 486.616 0.078 0 1 JCAF biogenic O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C/C[C@H](NC(=O)c4ccc(Cl)cc4)C(=O)N32)[C@@H](O)O1 36092939 SDDQPDILPWYJBF-VISWTAMGSA-N 477.901 0.135 0 1 JCAF COc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 95561345 XDLDWLLAJBXAFU-OALUTQOASA-N 454.531 0.270 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(OC)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 231396392 BJULGHZXPPQBKL-KHYDEXNFSA-N 490.417 0.239 0 1 JCAF COc1ccccc1/C=C\C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 238787676 WOELJSTWJVLSSL-MXVNTKDQSA-N 462.451 0.336 0 1 JCAF CCCCNc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(N=O)c(=O)n1C 263594740 CTKNRTIQZGTDDJ-OWIUFQIYSA-N 483.478 0.954 0 1 JCAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccc(F)cc5)nc43)[C@H](O)[C@@H]2O)n1 653786010 PEDPEBSEOVTFAH-DUBGADTFSA-N 484.496 0.589 0 1 JCAF C[C@H]1Cc2cc([C@@H]3CN4CCN(C(=O)Cc5cnc(-n6cnnn6)nc5)C[C@H]4CO3)ccc2C(=O)O1 1772642784 SLJORUANALQPMI-ZRCAFCQKSA-N 490.524 0.381 0 1 JCAF CN1C(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=CNc2[nH]c(N)nc(=O)c21 12496906 VWNDXSYYCICZGD-ZDUSSCGKSA-N 457.447 0.215 0 1 JCAF endogenous,in-man O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)coc2cc3c(c(O)c12)OCO3 13334830 SWSLNGRJTHYWLO-KLLVJGQOSA-N 460.391 0.073 0 1 JCAF in-man O=CN(O)[C@@H](CCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(Cl)cn2)CC1 38380438 SZGPCBLTXMUOPG-INIZCTEOSA-N 454.940 0.826 0 1 JCAF 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492.569 0.684 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@@H](O)[C@@H]1O 238750145 UBYBUBCQFHNFFW-OKJSDDFASA-N 474.462 0.898 0 1 JCAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 238784280 JMQKAVBWPIWCKT-RXTHEBQQSA-N 452.500 0.837 0 1 JCAF COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)c(O)c1OC 2356462991 LQEMSOXERJRDFG-JIHPZKSYSA-N 476.434 0.362 0 1 JCAF COC(=O)[C@@]1(C)[C@H]2C(=O)[C@@H](O)[C@H]3[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356495118 GHVLVGRUNWQKQX-ZZYQEGAGSA-N 451.560 0.926 0 1 JCAF COc1ccc(CN[C@@H]2C[C@@H]3C(=O)NC[C@H](CCC(=O)N4CCN(C5=CC=C[CH]N5)CC4)N3C2)cc1 2356845718 FXEWAUKBVBJUEM-AOHZBQACSA-N 493.632 0.813 0 1 JCAF COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 14779696 BNHYQVLYKVAVLP-XEWIUWGCSA-N 492.433 0.067 0 1 JCAF COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCCNC(=N)N)=NO2 43063714 VJEGSWJGTALRBW-WFASDCNBSA-N 495.172 0.787 0 1 JCAF biogenic COc1ccccc1-c1cc(=O)c2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(OC)c(OC)c2o1 59761649 KJWPVIVMWLREST-SREQLBMHSA-N 490.461 0.665 0 1 JCAF CCOCCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)C[C@H](Cc1ccccc1)N2 82205408 HGCXQPZMYUEGQE-IBGZPJMESA-N 471.558 0.744 0 1 JCAF Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)NCc4cccc(F)c4)CC[C@@H]32)c1 95887249 PSOMVEOYXZFBLO-LWYYNNOASA-N 496.561 0.564 0 1 JCAF CO[C@@]12OC[C@]3(C)[C@](O)(CO)[C@@H](C[C@]4([C@H](COC(=O)c5ccccc5)CC[C@@]43O)[C@H]1O)O2 144305516 XRNAKPZSMCAUJS-KQIXDRTNSA-N 450.484 0.194 0 1 JCAF CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCCc2cccc(F)c2)[C@@H](O)[C@@H]1O 169729013 AOGJDBUKMIVCHK-WZTLGTBRSA-N 450.858 0.639 0 1 JCAF Cc1c([C@@H](O)CN2CC[C@H]3CN(C(=O)c4ccc(-n5cnnn5)cn4)C[C@@H]32)ccc2c1COC2=O 205501119 GNVGXWQIEWEACZ-RXYZOABWSA-N 475.509 0.916 0 1 JCAF Cc1cc(O)c2c3c1C(=O)[C@]1(O)C[C@@]3(COC2=O)[C@]23COC(=O)c4c(O)cc(C)c(c42)C(=O)[C@H]1[C@H]3O 238754174 HKQOUBJTSKDKMN-KSXRCTEHSA-N 492.436 0.736 0 1 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NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)C2CCCCC2)cc1Br 1857616053 KAMTXXAPTZNHJT-UHFFFAOYSA-N 469.379 0.925 0 1 JCAF Cc1cccc(O)c1C(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)c2cccc(O)c2)C[C@H]1OC(=N)O 2356334738 MLKJMCWWJSQBCJ-NQRYUEEHSA-N 460.439 0.734 0 1 JCAF COc1cc(C)c(C(=O)O[C@@H]2[C@H](CO)O[C@@H](n3ccc(O)nc3=O)[C@H]2OC(C)=O)c(O)c1 2356437763 HAQMHDBEEOMBGX-HNONPPJISA-N 450.400 0.019 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 2356482874 VLYLVFHVHHGXHX-KOVVAJLHSA-N 476.390 0.151 0 1 JCAF COc1cc(OC)c2c(O[C@@H]3O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]3O)c3c(c(O)c2c1)C(=O)[C@H](C)OC3 2356723005 WVVBYVSSTCARRR-JULCMIKXSA-N 480.466 0.497 0 1 JCAF Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CNC3CCCCC3)C(=O)O)c(=O)n21 13489377 GWGDMTXEQAZNLM-ZWKOTPCHSA-N 485.545 0.072 0 1 JCAF CN(C)c1ccc(C(=O)N2CCN(C(=O)c3cccnc3)C[C@@H]2C(=O)N[C@H]2CCCNC2=O)cc1 25430705 AUQCPUIEKCIEFY-LEWJYISDSA-N 478.553 0.509 0 1 JCAF biogenic N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nonc12)C(=O)O 49020155 CMLDDMZTIAQFMW-NSHDSACASA-N 481.516 0.531 0 1 JCAF COc1cc2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c(=O)c2c(O)c1OC 59729032 YIOGKKRAFIMIAE-DNUJGYPXSA-N 476.434 0.362 0 1 JCAF Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1 95885850 QOZSIKXMAMWTSD-WTGUMLROSA-N 496.561 0.564 0 1 JCAF Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1 95885853 QOZSIKXMAMWTSD-HAGHYFMRSA-N 496.561 0.564 0 1 JCAF CC(=O)OC[C@@H]1O[C@H](Oc2cccc(C=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 169476890 IUXUNKKLJNQEFC-SSTJLMRISA-N 452.412 0.961 0 1 JCAF COc1ccc(N[C@]23c4cc(OC)ccc4N[C@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@H]2O[C@H]2[C@H]3OC[C@H]2O)cc1 195074225 QFTXLTWDNFLXAJ-ABIKXMKGSA-N 498.532 0.861 0 1 JCAF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O 238761616 SIQVIGJQJNKSDU-RODNGKRTSA-N 492.433 0.067 0 1 JCAF O=C(c1ccc2c(c1)C(=O)N(c1nc[nH]n1)C2=O)c1ccc2c(c1)C(=O)N(c1nc[nH]n1)C2=O 1772579368 ORSARYXMCYGMRQ-UHFFFAOYSA-N 454.362 0.755 0 1 JCAF NC(=O)CCCN(Cc1ccc2ccccc2c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 1857545501 IQCSVNKWQWZBJS-PXOHRUDZSA-N 491.552 0.949 0 1 JCAF COC(=O)CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccc(OC)c4ccccc34)C2)C1=O 2356290277 NTRYZZUKLRXCGL-LPHOPBHVSA-N 453.495 0.380 0 1 JCAF CSCC(=O)N1C[C@H](NC(=O)NC(C)C)C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 2356347413 HLLJIOMJVCELAY-ATZDWAIDSA-N 488.614 0.721 0 1 JCAF CC(=O)NCCNC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@H]12 2356868384 XAWPXGPDYADMBC-DGADGQDISA-N 476.477 0.831 0 1 JCAF O=C(C=Cc1ccc(O)c(O)c1)O[C@H](On1c(C(=O)O)cc(C(=O)O)c1C(=O)O)C(=O)O 13382383 CNDSHNMTDSSFOW-GOSISDBHSA-N 451.296 0.090 0 1 JCAF biogenic Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c1)CN2 26567401 KWZIRHHWDJUWDQ-CHWSQXEVSA-N 461.500 0.919 0 1 JCAF CCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@@H](O)[C@H](O)[C@H]1O 34655964 XJCKNWAFMMMVHO-GOLUYEDUSA-N 450.525 0.419 0 1 JCAF COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(C)=O)cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 38348217 BJONPLWCFOWHSD-ZFVIQDPVSA-N 478.450 0.655 0 1 JCAF CS(=O)(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1 205709875 XBHHAKOBKGXOBR-UHFFFAOYSA-N 490.615 0.644 0 1 JCAF CC(C)=C[C@@H]1C/C(=C/CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1 238775214 WHLHCGDRQBTZMY-OMXFUFHHSA-N 490.505 0.981 0 1 JCAF COC(=O)[C@@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 96019603 OJJBKBJBLJTQDR-IBGZPJMESA-N 483.522 0.170 0 3 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 14505515 WKDMJJFSCAZJHE-LFDQFFAPSA-N 478.450 0.368 0 1 JCAF O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C/C[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)[C@@H](O)O1 36092949 KVNYNGQCOXBPGZ-PUJCMNKESA-N 499.545 0.696 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 39333770 PCBZIIGBXBDLBK-NXNFSMPISA-N 452.412 0.961 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)c(O)c3c2=O)cc1O 59729069 HFODKTZIQVSGJO-HYSNBRCWSA-N 492.433 0.067 0 1 JCAF O=C(CO)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 96910060 QFFVXZMGHMZQBF-ZDUSSCGKSA-N 452.418 0.536 0 1 JCAF CC1(C)[C@H]2CCC3=C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@]2(C)CC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 135787091 QPKNHKFLHORCJA-AZVIAVFUSA-N 498.613 0.283 0 1 JCAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](O)[C@H](O)CO)[nH]c4c3)cc2)CC1 586886588 BSSHYTUAPGYYCN-YADHBBJMSA-N 453.543 0.992 0 1 JCAF COc1cc(OC)c2c(c1)C(=O)N(C)C(=O)[C@]21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963199566 CDTRPPVJFWXDFH-XAPDGSRCSA-N 465.466 0.041 0 1 JCAF CCOC(=O)[C@@H]1C=Cc2c(c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c3occc23)C1 2356354741 ALFSYZGIXDZBPY-JBPBKIFASA-N 450.440 0.369 0 1 JCAF 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0.750 0 1 JCAF COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NC(=O)C(C)C)ncnc32)c1 38992931 QUXBQUFTVADILE-XJWYWRJQSA-N 470.486 0.479 0 1 JCAF COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1 95886334 PBZVKVDKEZDOLV-QXOCSCLMSA-N 451.520 0.989 0 1 JCAF COc1cc(O)c2c(c1OC)O[C@@H](c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2=O 200019459 JWFFWURECCTPGO-MSBCCYPXSA-N 494.449 0.000 0 1 JCAF Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=c3ccn(Cc4ccco4)cc3)[C@H]2SC1 377807256 DCWIZCVHKBAYJG-CRAIPNDOSA-N 485.551 0.968 0 1 JCAF CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF 1857615079 SPARKPSGLQLGLM-BJLQDIEVSA-N 490.580 0.719 0 1 JCAF O=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1)c1ccc(F)c(Cl)c1 2356846521 VMONCJGDKFXCIE-ZSXPUABSSA-N 465.933 0.478 0 1 JCAF C[C@@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O 49793041 FJJMGGLKHVXZHO-QMMLZNLJSA-N 495.580 0.087 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)cc3o2)cc1 59732284 LADIAAQZFHPJSX-LKAHAZCJSA-N 488.445 0.924 0 1 JCAF CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(C(F)(F)F)c2)[C@](O)(CO)[C@]1(C)O 95591397 WTZPTYIMPUIQIJ-QRIIJPHXSA-N 478.512 0.472 0 1 JCAF Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 95885457 AWPWAXOXJYEHIS-WTGUMLROSA-N 468.572 0.542 0 1 JCAF COc1ccc(-c2oc3cc(O)cc(=O)c-3c(O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O 169730553 CMUGWPNHAAIZCP-UFGFRKJLSA-N 462.407 0.743 0 1 JCAF CO[C@@H]1CCN(c2nc3ccc(NC(=O)c4c(C(=O)N5CCOCC5)cnn4C)cn3n2)C1 204939535 SSCWHEHXNINJML-OAHLLOKOSA-N 454.491 0.413 0 1 JCAF C[C@@H](/C=C/[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO 255267999 SRPXKFSFCFRKEG-FYIWIPPVSA-N 468.631 0.825 0 1 JCAF COc1cnc2ccc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 1772627025 ZXVDMUZLKKDALE-VYDXJSESSA-N 481.513 0.191 0 1 JCAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCN2CCOCC2)C(=O)N1CCCN1CCCC1=O 95569779 DQIXNPJXXDPSDB-LJQANCHMSA-N 477.606 0.048 0 3 JCAF COc1c2c(cc3oc(C)cc(=O)c13)O[C@@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 13482663 QVGFPTYGKPLXPK-RQJDQDMWSA-N 452.456 0.009 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(OC)c(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c3o2)ccc1O 14645267 HAANPBPCWSXUMK-NPLGLAOASA-N 492.433 0.067 0 1 JCAF endogenous,in-man O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O 16953317 QWDGLZHOPSUVIE-PFRQMTDMSA-N 478.299 0.171 0 1 JCAF CN[C@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)C[C@@H](O)[C@@H]1O 25412163 QMIFJFMGPDLSFO-ZGJYDULXSA-N 473.570 0.284 0 1 JCAF biogenic Nc1ccn(C[C@H]2CO[P@](=O)(OCCOC(=O)[C@@H](N)Cc3ccccc3)CO2)c(=O)n1 28817019 YGSHGAZCHBVYPR-FOMLNJCSSA-N 452.404 0.521 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@@H](O)[C@H]1O 59730203 PKDCJXSRTGTJRC-ZBXIVHPLSA-N 474.418 0.663 0 1 JCAF COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(=O)c2c1O 59769055 APJIFUZPDHNQGN-IDZJSBJYSA-N 462.407 0.792 0 1 JCAF CC[C@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@H](O)[C@@H](O)[C@]3(C)[C@@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14 64373415 OQQPVKBRTSQMEC-DNRNZZBXSA-N 480.554 0.526 0 1 JCAF CCC(=O)CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(O)[C@]3(O)C[C@H](O)[C@@]4(O)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 137673039 PZMVWFPJVNGTNB-IODDOXLRSA-N 484.630 0.659 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2OC)[C@@H](O)[C@H](O)[C@H]1O 2356679071 FAWDUWSALXIKNE-DFVPKCKXSA-N 490.417 0.239 0 1 JCAF NS(=O)(=O)c1ccc(-n2[nH]cc3c(=O)nc(SCC(=O)Nc4nccs4)nc2-3)cc1 12732110 DSSFPBZOEXZBKH-UHFFFAOYSA-N 463.526 0.895 0 3 JCAF COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1S(C)(=O)=O 12605063 CSBTWZDVAITCNY-RBUKOAKNSA-N 486.635 0.087 0 1 JCAF biogenic COC(=O)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)COC(=O)c2ccccc2CS[C@@H]1N 29324456 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205762729 SANHLILKHMLLTI-JRJVTICQSA-N 453.499 0.336 0 1 JCAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@@H](O)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 255209519 FMXCPANAUUDARO-SOZQQRPVSA-N 493.597 0.696 0 1 JCAF Nc1nc(SCCC/C=C/I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 299815359 DSXPZPGZXGRVAV-FMIDCBKZSA-N 493.327 0.841 0 1 JCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587224082 YHWOJGMJOXWQMQ-WPRPVWTQSA-N 466.394 0.681 0 1 JCAF Cc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@H]32)cc1Cl 2356318136 UCBJJIAOPOTCOE-IQZDNPOKSA-N 469.007 0.270 0 1 JCAF COc1ccc(-c2cc(=O)c3c(OC)c(O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356628743 CNTOEGQIGIWTMD-WIVATLRBSA-N 476.434 0.362 0 1 JCAF O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cnccn1 5434148 YKGRLNVOCPOSIL-WMZOPIPTSA-N 451.487 0.230 0 1 JCAF biogenic CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1c[nH]cn1 26652479 LJZAXPWIVQIDQZ-LWYYNNOASA-N 473.640 0.176 0 1 JCAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2C(=O)c1cnccn1 95879700 JMFGLQOMBDFHAE-MWRLGJARSA-N 463.469 0.898 0 1 JCAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1 95885903 CHDWOLRJOKXHRR-ZSYWTGECSA-N 456.561 0.446 0 1 JCAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC(C)=O)C(=O)[C@H]24 255221007 JGUCDDHPUGUZEN-MMJPGLEVSA-N 491.581 0.904 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(C(N)=O)cc2[nH]1 587219533 BBNVZYRYMNTYOC-VFVRVIDISA-N 487.561 0.155 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cccc(C(=O)O)c2[nH]1 587221353 FFRHERPFNVETHX-VFVRVIDISA-N 488.545 0.754 0 1 JCAF CC1=C(N2CC[C@]3(CCN(C[C@H](O)c4ccc5c(c4)-c4nnnn4C5)C[C@@H]3F)C2=O)COC1=O 653821680 NXQKFCQQHKZSOW-YDHSSHFGSA-N 468.489 0.829 0 1 JCAF CSc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]32)cc1 2356394718 GWTNHIKSIFSQRU-ZWJWXYIHSA-N 466.629 0.030 0 1 JCAF NC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@@]2(OC1=O)c1ccccc1N1C(=O)C3(CC3)N[C@@H]12 2356793105 HAVIBNPHVLWVSR-FBJLLXQBSA-N 457.446 0.687 0 1 JCAF NCCCC[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)O 3873183 YUTZYVTZDVZBJJ-RLLQIKCJSA-N 460.579 0.350 0 1 JCAF in-vitro CC(=O)Nc1ccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 49067360 CAEDALIFKFXPIC-HNNXBMFYSA-N 496.571 0.954 0 1 JCAF C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H]1C)O2 238809536 VQOXZBDYSJBXMA-CCKBRYQLSA-N 926.107 0.936 0 1 JCAF CC(=O)O[C@H]([C@H]1CC(c2ccc(C)cc2)=NO1)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12 299841512 JGIBKJLBJRATLP-RXYDEIHYSA-N 464.496 0.864 0 1 JCAF investigational COc1c(O[C@@H]2O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 2356587979 FFJAXGPEQTZIDV-DULJUPHJSA-N 476.434 0.713 0 1 JCAF CCN1C[C@@]2(COC)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](C1)[C@H]2O 2356590598 VJDAZPBBKQWBNW-FLNJBXLNSA-N 481.630 0.661 0 1 JCAF CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(n1)OCC2=O 17213926 RLZHGVQDSNKBEQ-XZBIERFOSA-N 455.445 0.337 0 1 JCAF CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cn1 27201955 YDMNNAWFHGEYSP-QMTHXVAHSA-N 468.474 0.763 0 1 JCAF CC1(C)O[C@@H]2[C@@H](Cn3cc(COC(=O)COc4ccccc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 40901320 VPTNXCDHPIUVNB-QYRPDUKASA-N 499.480 0.368 0 1 JCAF COc1cc([C@@H]2CC(=O)c3c(cc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)cc(OC)c1O 59777358 JUTUYETVYPXSNI-MCCOEBRUSA-N 494.449 0.000 0 1 JCAF biogenic,in-vitro C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1 95880057 PDUJIKJAIOXHQB-VQGDGAOCSA-N 487.582 0.494 0 1 JCAF CS(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO 95881140 DBGFUFNPAIRUPM-PBASOCQRSA-N 491.541 0.436 0 1 JCAF CC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963217783 HZTUJHWSMPAZIR-ZGCSULTQSA-N 475.505 0.884 0 1 JCAF COc1ccc(NC(=O)NC[C@@H]2O[C@@H]3C[C@H](CC(=O)NCc4nccn4C)O[C@@H]3[C@H]2O)cc1 2356309797 NTMOUMVJOLPLEW-IQYLVTRLSA-N 459.503 0.543 0 1 JCAF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)CC2=O 2356755154 KPHSYVQPRXVMRG-NJJJRCDKSA-N 462.451 0.589 0 1 JCAF O=C1NC[C@H](CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)N2C[C@@H](NCc3ccccc3)C[C@@H]12 2356859013 ZTEKWKUTHJZBDP-VABKMULXSA-N 463.606 0.804 0 1 JCAF CC(C)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Cc2cccs2)CCN1C(=O)CCC(=O)O)C(N)=O 36355732 LPJXFVSNOXPRDJ-WTANOLMUSA-N 466.560 0.257 0 1 JCAF biogenic O=c1[nH]c(/C=C/c2ccccc2)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O 49032182 FDECTXVELJOIGN-BBGQQMOTSA-N 450.344 0.019 0 1 JCAF CCOC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 59731555 ZPLSXLOSDYMYJW-KHYDEXNFSA-N 474.418 0.621 0 1 JCAF CC[S@@](=N)(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O 95547048 FMDCBVAVNXDBOZ-JBIJDGJZSA-N 488.530 0.547 0 1 JCAF O=C(NCc1cccc(N2CCN(C(=O)Cc3cc(=O)[nH][nH]3)CC2)c1)c1nc2ccccc2c(=O)[nH]1 114404655 NFPDKUINVVIEIQ-UHFFFAOYSA-N 487.520 0.761 0 1 JCAF Cc1cccc(S(=O)(=O)c2nc3c(O[C@H]4C[C@H](O)[C@H](COS(N)(=O)=O)C4)ncnc3[nH]2)c1 114583717 NFAQZABQBZDMKH-SCRDCRAPSA-N 483.528 0.233 0 1 JCAF CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1 168729198 SLZJYSDUTDXKHL-UONOGXRCSA-N 458.548 0.822 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2c(N)ccnc2[nH]1 587227407 XYVDNQGCGRZMCU-OZVIIMIRSA-N 460.539 0.033 0 1 JCAF COc1cc2c(cc1-c1coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c1=O)OCO2 2356613285 GIWDXQUHEWOAQO-GMISPTPDSA-N 474.418 0.376 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2ccc([C@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356669589 HKUBLIRXXFRGKE-VEXRKGFWSA-N 460.435 0.848 0 1 JCAF COc1cc(O)c2c(=O)c(-c3ccc(O)cc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)coc2c1 2356710498 GODZRCRSZUIPBM-DSTKQXLTSA-N 462.407 0.059 0 1 JCAF 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)cc(OC)c1O 2356815276 WSOQQJHKSFDHTA-TXOAXZHWSA-N 463.415 0.734 0 1 JCAF CS(=O)(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@H](CC1CCCCC1)C(N)=O 2356866732 VONWZBHMTVPZAZ-MOPGFXCFSA-N 482.578 0.852 0 1 JCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)N[C@H](C)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13780805 YYTIZLABOXFLTR-LMNWYZMXSA-N 455.475 0.464 0 1 JCAF Nc1nc(SCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 45289724 RFUMOWLRWXMBGD-XNIJJKJLSA-N 469.416 0.429 0 1 JCAF COc1ccccc1-c1cc(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(OC)c(OC)c2o1 59586575 KJWPVIVMWLREST-RQKICWOHSA-N 490.461 0.665 0 1 JCAF biogenic,in-vitro CC[C@H](COC)Nc1nc(N2CCN(CCNC(=O)C(N)=O)CC2)nc2cc(OC)c(OC)cc12 82119051 ZTVLNVFVACGHJT-OAHLLOKOSA-N 489.577 0.207 0 1 JCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O 95552639 LXPZLICTVQWCKP-WVSUBDOOSA-N 473.559 0.650 0 1 JCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O 95554462 QXFPNNTUVJVVLF-NVQRDWNXSA-N 459.532 0.973 0 1 JCAF COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1 95556240 XXVQUOSJLYEXMX-UHFFFAOYSA-N 486.562 0.444 0 1 JCAF CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OCC3 95618765 XJZNMEMKZBFUIZ-PSZCFUFSSA-N 463.483 0.734 0 1 JCAF world COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@H]32)c1 95885003 MFNXNIDAQJZFHL-QAKNJHSXSA-N 484.571 0.242 0 1 JCAF O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 96282607 YDYYFEGGTZWTEO-CYGHRXIMSA-N 488.425 0.922 0 1 JCAF CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)N1CCCCC1)c(=O)n2C 114083056 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CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@@H](O)[C@@H]1O 14806817 WOWQBWNVGFBXQH-FQQIXHKKSA-N 476.434 0.554 0 1 JCAF COc1cc(OC)c(/C=c2\[nH]c(=O)/c(=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2=O)c(OC)c1 28011967 VIZHESGWFDHHLW-FASCGKMHSA-N 470.478 0.772 0 1 JCAF N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)OCO2 40709536 YONVZZNIHJZHNS-PMUMKWKESA-N 490.523 0.064 0 1 JCAF O=C(CN1CCC(C(=O)N2CCc3ccccc3C2)CC1)NCc1nc(=O)c2c([nH]1)CCOC2 208758858 FDEXUIWWMRDSAV-UHFFFAOYSA-N 465.554 0.756 0 1 JCAF CC(C)NC(=O)N[C@@H]1C[C@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)N(C(=O)c2cccn2C)C1 2356311924 MHABGMJASPYHQY-QWFCFKBJSA-N 468.558 0.529 0 1 JCAF NC(=O)C1CCN(C(=O)[C@@H]2C[C@H](O)[C@H](O)[C@@H]3N=C(Nc4ccc(-n5cccn5)cc4)S[C@H]23)CC1 2356815159 CPGHHZCMYCQGIE-JAZQRGJZSA-N 484.582 0.590 0 1 JCAF COc1c(O)cc([C@@H]2CCc3ccc(O)cc3O2)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14727944 IJMWYFHXJWRHQH-BTMHVEKBSA-N 450.440 0.351 0 1 JCAF 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479.582 0.541 0 1 JCAF CS(=O)(=O)c1ccc([C@H]2NO[C@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1 39057184 PTAHVQJZNFGPHN-MQPLHJKPSA-N 458.531 0.992 0 1 JCAF in-vivo O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 95676792 BZALQHWMPIGLLK-XKGZKEIXSA-N 468.501 0.999 0 1 JCAF CC(=O)OCO[P@]1(=O)OC[C@@H]2O[C@@H](n3c(N4CCCCC4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O1 169320514 CNYSCQZVHOVWSF-WLIOJPLLSA-N 484.406 0.718 0 1 JCAF CC(C)CCc1ccc2[nH]c(CO)c(OC(=O)[C@@H]3O[C@](O)(CO)[C@@H](O)[C@H]3OCCCO)c2c1 2356292590 HUXLTRGDINSDEA-OQLXKQOESA-N 467.515 0.362 0 1 JCAF Cc1c(O)c2c(c(C=O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H](c1ccc(O)cc1)CC2=O 2356566823 VWAZCKODEZOPOP-KSQGTUEFSA-N 476.434 0.104 0 1 JCAF COC[C@@]12CC[C@H](O)[C@@]34[C@H]1[C@@H](OC)[C@@](O)([C@H]3N(C)C2)[C@]1(OC)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC(C)=O 2356586850 PUDBIEFREFWELN-CEDZJHOUSA-N 495.613 0.452 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 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CC(=O)Nc1ccn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@H]3O2)c(=O)n1 254003260 VNIOLVNQFIHMFW-FTAMUGHTSA-N 477.518 0.772 0 1 JCAF CN1C[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H]2NC(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 618016750 VVPXVDNMWRCIAH-GVDBMIGSSA-N 477.930 0.981 0 1 JCAF O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3cnc4ccccc4c3)C2)C1=O 2356315200 DOWZYRBSTHWXPK-UNMCSNQZSA-N 477.565 0.606 0 1 JCAF O=c1c2ccccc2nc2n1CCc1c-2[nH]c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356617554 IVEJLNJNUGZYTG-WJEDCCAQSA-N 465.462 0.280 0 1 JCAF CC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O 3952031 ZLNGLBIUHZXFQA-SYAJIYQZSA-N 488.585 0.125 0 1 JCAF COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNCc3ccccn3)[C@@H](O)[C@H]2O)CC1 8627164 KWKNIWRMDQXTMK-SGKWCMOWSA-N 456.543 0.408 0 1 JCAF biogenic CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1 13528967 KBNSHGSDQAUBLG-SMWKGLLFSA-N 467.337 0.669 0 1 JCAF 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Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)O2 2356456651 MFYKJSBELPBPGQ-WZBYWTIHSA-N 462.451 0.600 0 1 JCAF COC(=O)c1c(CCC(C)(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c2ccccc2c1O 2356607749 PMTGKELFEYERSY-WXEQFEPPSA-N 466.483 0.565 0 1 JCAF C[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13590040 MQISJAZESFPIPJ-YGRLFVJLSA-N 453.459 0.978 0 1 JCAF O=C(O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 40974736 RLFBNCPBYQGXQI-SFHVURJKSA-N 463.450 0.099 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1 59736569 AMNQXXJPHNXOHG-PGHYFAGNSA-N 460.435 0.698 0 1 JCAF Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1 95884720 QENUMWMCMHNVCJ-VSZNYVQBSA-N 456.565 0.167 0 1 JCAF CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@@H]1O 169729010 SZKVTESCSRCRCN-ULMVMLMRSA-N 491.911 0.629 0 1 JCAF 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N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)c1 1857749836 JYJNRUFKUMSRIN-KRWDZBQOSA-N 454.487 0.040 0 1 JCAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2coc3cc(O)ccc3c2=O)cc1O 2356393169 BWPTXUKAPLQJFD-YYDGMXKLSA-N 462.407 0.059 0 1 JCAF NC(=O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C3(CC3)N[C@H]12 2356793107 HAVIBNPHVLWVSR-WONHAXNMSA-N 457.446 0.687 0 1 JCAF COC(=O)[C@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 96019465 VYHCZNSTVHSBHP-HXUWFJFHSA-N 479.559 0.339 0 3 JCAF O=C1NCCC[C@H]1NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)NC1CCCCC1 25429695 LUQMTBQXOHPFRC-RTBURBONSA-N 456.547 0.645 0 1 JCAF biogenic CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 27895186 XEXKOAKBMQRRJF-UHFFFAOYSA-N 496.568 0.885 0 1 JCAF CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc([C@H]2CCOC2)n(C)c(=O)c1O 198851596 FSMARROOKZZWJX-LBPRGKRZSA-N 454.480 0.309 0 1 JCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)O 587222621 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NKYUUWHIEOUGKB-JTWGVJQMSA-N 478.450 0.295 0 1 JCAF in-man Cn1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cc1C(=O)NCCC(N)=O 103284008 NHPHEQJYRJQIKA-UHFFFAOYSA-N 454.491 0.394 0 1 JCAF CCN1C[C@]2(COC)CC[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]2O 255235673 MODXUQZMEBLSJD-MDSBKPEESA-N 467.603 0.271 0 1 JCAF N[C@@H](Cc1nc2ccc(I)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587218207 FWBBFUBIQJYMQR-WPRPVWTQSA-N 460.228 0.472 0 1 JCAF Cc1cc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c(C)o1 1857592417 GFNFTWNWXADORF-DGHXPGOUSA-N 474.496 0.586 0 1 JCAF COc1ccccc1CN1CC2(C1)C(=O)N(CCCN1CCCC1=O)C(=O)[C@H]1C[C@H](O)CN12 2356291220 OGQZFUTUWYAGOL-RBUKOAKNSA-N 456.543 0.066 0 1 JCAF CSCC(=O)N1C[C@H](NC(=O)NC(C)C)C[C@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 2356347415 HLLJIOMJVCELAY-LZQZEXGQSA-N 488.614 0.721 0 1 JCAF CNCCNC(=N)N1CC[C@H](CNC)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356845540 OFYGRVSQYAVGRD-PGCZCFGSSA-N 477.650 0.856 0 1 JCAF COC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CCS(=O)(=O)N1Cc1cn(CCOC(C)=O)nn1 96019852 YPCUYCVIGJBIEF-HXUWFJFHSA-N 495.558 0.039 0 3 JCAF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1cccc3c1OCCO3)c(=O)n2C 34176984 HVJVEWQUSUKIAR-MRXNPFEDSA-N 492.536 0.502 0 1 JCAF COCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 34208720 FMDRHJJQMUAOBR-UHFFFAOYSA-N 455.496 0.969 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](NC(=S)NNc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 40873245 QWRRXDIBUUXJJT-OUUBHVDSSA-N 497.526 0.561 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)cc3o2)cc1OC 59736848 BEOVASOPYVJANG-ITVDOYENSA-N 490.461 0.706 0 1 JCAF Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2c1O 59763219 CBSZNHSSZDGQIX-COIBJMALSA-N 462.407 0.064 0 1 JCAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 59767216 POZDZAFHYWTJCO-OFNFZRLWSA-N 462.407 0.059 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3o2)ccc1O 85946104 JCIFZANQIXZLGH-JMXIGGHKSA-N 476.434 0.403 0 1 JCAF endogenous,in-man CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O 95910391 ZUMVRGDGUZROMJ-DIZROUMASA-N 467.603 0.271 0 1 JCAF biogenic,in-vitro C[C@@H]1C/C=C2\SC[C@@H](NC(=O)c3coc(n3)C[C@H](O)C[C@H](O)/C=C/C=C/CNC2=O)C(=O)O1 105559352 UXWOXTQWVMFRSE-JCSRQJCQSA-N 477.539 0.622 0 1 JCAF NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc(C(=O)N[C@H]3CCc4ccccc43)c2)[C@H](O)[C@@H]1O 114583098 WNNGIOXQBKNFQU-GKQNRZDQSA-N 462.528 0.241 0 1 JCAF CC(C)C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O 138916395 VJKNBDCIDUNQLS-JKSUJKDBSA-N 450.492 0.705 0 1 JCAF CC(C)OC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1 207515270 UAEMSXGJVQDRTG-XHQLAQJUSA-N 451.800 0.885 0 1 JCAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C[C@@H]3OC(=O)[C@H](CN4CCOCC4)[C@H]3[C@H](O)[C@]12C 299880275 MAEVJUOTUONBDB-YUYRSZHLSA-N 453.532 0.767 0 1 JCAF CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](O)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O 2356377989 RRYLZZSYDRTJEL-GRMHRBKCSA-N 465.587 0.419 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1OC 2356584299 AVEXXODEGXXFAT-RBRWEJTLSA-N 490.417 0.454 0 1 JCAF O=C(N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(C4=CC=C[CH]N4)CC3)N2C1)c1ccco1 2356839123 YNZXPKAGVDBREA-QRVBRYPASA-N 467.550 0.038 0 1 JCAF CCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2)C(=O)O 26568533 PUFOHCGQIDICBZ-FQEVSTJZSA-N 494.614 0.935 0 1 JCAF CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@H](CN4CCN(C(C)=O)CC4)C3)c(F)c2)C(=O)O1 26832035 MFQQXUBWDAEFEQ-ROUUACIJSA-N 461.494 0.944 0 1 JCAF COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 35466077 HVZUFDAWJOXFQU-SXFAUFNYSA-N 460.391 0.445 0 1 JCAF endogenous,in-man O=S(=O)(O)O[C@@H]1[C@@H](O)[C@H](Cc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@H](CO)[C@H]1O 95547281 KYRZLNFJDGZAPK-RNJSOBJNSA-N 468.480 0.480 0 1 JCAF NCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1 95584519 QRMZTRMRHZQBPA-UHFFFAOYSA-N 487.515 0.982 0 1 JCAF CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21 95892684 VPEDYPFQYJVQKE-SUMDDJOVSA-N 467.544 0.688 0 1 JCAF COc1cc([C@@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@]4(O)C3=O)ccc1O 100061300 CYGIJEJDYJOUAN-UWEADQTPSA-N 482.441 0.991 0 1 JCAF NCCOCCOCCN[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 100987266 ZHYDNEMAJISDOR-XMGRCGEDSA-N 473.614 0.906 0 1 JCAF NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4cc(F)c(F)cc43)ncn2)[C@H](O)[C@@H]1O 114582601 CGRIIKYTHIQSBG-BLHUUYCUSA-N 471.486 0.597 0 1 JCAF N=C(N)NCCC[C@H](N)C(=O)N[C@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)c1cccc2ccccc12 169330892 STZAHNOMOVIYPU-KSZLIROESA-N 486.529 0.022 0 1 JCAF C[C@@]12CCC[C@@](C)(C(=O)O)[C@@H]1CC[C@]13C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](O)(CC[C@@H]21)C3 169335057 NBRNBVSPGGPQRP-WRAJLYDJSA-N 484.586 0.784 0 1 JCAF Cn1cc(O)n(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c1=O 169694796 YAXMQUVCQIAQIZ-VOFPXKNKSA-N 476.913 0.641 0 1 JCAF CN1C[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H]2NC(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 618016751 VVPXVDNMWRCIAH-ULQDDVLXSA-N 477.930 0.981 0 1 JCAF C[C@@H](C(=O)O)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772616442 YJPZPAPLUFGGEA-FATZIPQQSA-N 482.545 0.427 0 1 JCAF NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)c1ccco1 25178240 XCYYYUKCDCPGFP-QILLFSRXSA-N 496.549 0.747 0 1 JCAF biogenic O=C(O)CCCC(=O)N1CCN(C(=O)NC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCNC1=O 25430376 VBHKINXBMVXNCU-SJORKVTESA-N 465.551 0.191 0 1 JCAF biogenic COC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccccc2)n1 49109758 WNFLMAOYIPYVOU-OALUTQOASA-N 494.504 0.449 0 1 JCAF COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)ccc1O 59734470 QVCRFTYZNLYWPZ-AOIWZFSPSA-N 462.407 0.059 0 1 JCAF Cc1c(O)cnc2c1N=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1N2C1CC1 95618627 GDAAYOYNGMRKSI-KUSYAZKWSA-N 458.427 0.092 0 1 JCAF world COc1cc2c(=O)c(-c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2cc1O 95620837 FXGSRMKCZRQRER-SXFAUFNYSA-N 460.391 0.445 0 1 JCAF endogenous,in-man Nc1nc2[nH]c(CCCCc3cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)n3)cc2c(=O)[nH]1 116643761 MOXHYHJYCFVSLZ-HNNXBMFYSA-N 456.459 0.842 0 1 JCAF CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@@]4(O)O[C@@]5(CCCC[C@@]35O)[C@@]2(O)[C@]14C 169324782 NGWYHDQYSPYUDS-WEBIVYCBSA-N 463.527 0.596 0 1 JCAF CC1=C(N2CC[C@@]3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C[C@H]3O)C2=O)COC1=O 206932175 MPDGYDZKHBPRHQ-DCLXLUIPSA-N 456.495 0.815 0 1 JCAF CS(=O)(=O)N1CCc2c(cccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)C1 220112420 YIKBEOLHWSWCGM-NRFANRHFSA-N 473.595 0.919 0 1 JCAF Nc1ncnc2c1c(Sc1ccc3c(c1)OCCO3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1 1857546486 DKOFOAFZZREFSH-ZLKJLUDKSA-N 496.527 0.199 0 1 JCAF C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)N1C(=O)CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O 1857645582 HGGNQLDHWIFNKJ-XKGZATSBSA-N 453.451 0.226 0 1 JCAF CCOC(=O)[C@H]1O[C@@H](Oc2ccc3c(=O)cc(-c4ccc(O)cc4)oc3c2O)[C@@H](O)[C@H](O)[C@H]1O 2356427076 NPECUJYKTQHRAW-DFVPKCKXSA-N 474.418 0.621 0 1 JCAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@H](NCc3ccc(S(C)(=O)=O)cc3)[C@@H]2O)cc1 2356779642 VKEGBOMQPFOGNA-UFYCRDLUSA-N 454.570 0.595 0 1 JCAF O=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc2nc[nH]c2c1 51065524 ZRZNYSJWAXTWFB-BJESRGMDSA-N 451.527 0.604 0 1 JCAF biogenic C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)C 95823553 VAMOLUILHYBAHM-FTRWYGJKSA-N 479.603 0.932 0 1 JCAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1 95887233 BTHNBOLPOQRYCE-SKWRMQMOSA-N 495.642 0.977 0 1 JCAF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C 139751814 AREYKNWKSMQXBI-AWKPNKRMSA-N 487.505 0.355 0 1 JCAF CS(=O)(=O)N1C[C@@H](N2Cc3cn(S(C)(=O)=O)nc3C2)C[C@H](N)[C@H]1c1cc(F)ccc1F 169702000 SFYWPGQOOTZGPI-QANKJYHBSA-N 475.543 0.387 0 1 JCAF CCOC(=O)[C@@]1(c2ccc(OC)c(OC)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963227010 ZYMJZCLFOJSICH-PBPSECFOSA-N 454.483 0.992 0 1 JCAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356308093 PJAUEKWZQWLQSU-UQPATSLKSA-N 478.406 0.084 0 1 JCAF COc1cc(C)c(C(=O)Oc2cc(C)c3c(c2)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2OC3=O)c(OC)c1 2356347292 MRUXPGSSSFGVSN-ZEYBVRKWSA-N 490.461 0.897 0 1 JCAF COc1ccc2c(c1)OC(=O)C=C(c1ccc(O)cc1)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2 2356392209 UAZRROBGAZKAFE-QFUXETEOSA-N 474.462 0.131 0 1 JCAF CC(=O)OC[C@H]1O[C@H](O[C@H]2C(C)=CC(=O)O[C@@H]2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356530791 SBJDIMGNSZBTIN-LNIAHGFQSA-N 472.443 0.346 0 1 JCAF CC(C)CNc1nc(N(CCO)CCO)nc2c(NCC(C)C)nc(N(CCO)CCO)nc12 28710654 CZRUEWCXCFNBLZ-UHFFFAOYSA-N 480.614 0.138 0 1 JCAF CN(C)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C 40576542 QXXHAHZJUIVKPM-UHFFFAOYSA-N 483.533 0.461 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(OC)cc3o2)cc1 59737311 KOGPJTPYKUFLQN-MJALHYBGSA-N 490.461 0.665 0 1 JCAF CN(C)C(=O)c1cccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N[C@@H](C(=O)NCC3CC3)[C@@H]2CO)c1 95881456 BQHFMDKBCXXEDN-KRXUUXHPSA-N 450.539 0.995 0 1 JCAF C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@](C)(O)c2nc3ccccc3c(=O)n21 103216964 QGTGJHYSECYMPA-QPPKQEJQSA-N 461.478 0.175 0 1 JCAF CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccnc(O)c3F)cc2s1 144190888 MLXSPNNQONOVKU-AWEZNQCLSA-N 488.544 0.693 0 1 JCAF CC(C)(O)CN1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772628784 AUGKDBVSXVMDTL-QHCPKHFHSA-N 454.579 0.950 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)Cc2ccc(F)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1772643776 DXVMKCAAXRMCSF-MSEOUXRUSA-N 483.445 0.568 0 1 JCAF COc1cc(-c2oc3cc(O)ccc3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356338019 KIYXGLNKZKZJHP-SUQDKLLUSA-N 462.407 0.059 0 1 JCAF CS(=O)(=O)NC[C@@H]1OC[C@H](N(Cc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)[C@H]1O 2356361871 AAZCLCFQACTXPY-SLFFLAALSA-N 478.523 0.763 0 1 JCAF O=C(C=Cc1ccc(O)cc1)NCCc1c[nH]c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc12 2356501731 LPGWQGDUKIPAME-DLCDSXJVSA-N 484.505 0.424 0 1 JCAF CC(=O)OC[C@@H]1O[C@H](c2c(O)cc(O)c3c2O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@H]1O 2356586564 FRVWQWUNEKOSFR-CRSNEGCMSA-N 476.434 0.596 0 1 JCAF CCOC(=O)[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2cc(O)cc(O)c2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O 2356654742 IUFZJNIXDTXQPW-FUICWWHDSA-N 492.433 0.259 0 1 JCAF COC(=O)[C@]12C=CCN3CC[C@]4(c5ccc(OC)c6oc(=O)n(c56)[C@](O)(C(=O)OC)[C@H]4CC1)[C@@H]32 2356840427 MQPRPOARPYYCEN-AQCZYMRMSA-N 470.478 0.886 0 1 JCAF COc1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1 2356875279 ZOEOPMHQQVCAOJ-FVVUREQNSA-N 450.561 0.137 0 1 JCAF COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O 14727355 CCEZJODARJJBDK-MIUOIHQUSA-N 492.433 0.800 0 1 JCAF endogenous,in-man Nc1nc2c(c(=O)[nH]1)N[C@H](CCOc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C=N2 27731266 NCDYGXXZSMPHOB-YPMHNXCESA-N 458.431 0.365 0 1 JCAF CCOC(=O)C(O)(CC1=NC(C(=O)OC)(C(=O)OC)[C@H](c2cccc(C=O)c2)O1)C(=O)OCC 31900843 PMRXXXRWAYRGTO-INIZCTEOSA-N 479.438 0.301 0 1 JCAF O[C@@](Cn1cncn1)(Cn1nnnc1CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1F 33505415 ARGWIHPPFCRUCS-QHCPKHFHSA-N 496.526 0.891 0 1 JCAF COc1cc([C@H]2CC(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3O2)cc(OC)c1O 59777342 JUTUYETVYPXSNI-OEDKKLAWSA-N 494.449 0.000 0 1 JCAF C[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@H](CC(=O)O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1 70455349 FRFNBNWFTRGFNL-CHUKSGADSA-N 491.622 0.659 0 1 JCAF biogenic,in-vitro CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](O)[C@H]24 85493050 GLMFFCVWRKKBJB-WLTRMYIHSA-N 465.587 0.779 0 1 JCAF biogenic,in-vitro Cc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 95563119 NNSFYCDAFUAAQA-PMACEKPBSA-N 452.559 0.498 0 1 JCAF CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95861354 QKNVOCCOOAXREN-KGVIQGDOSA-N 462.591 0.716 0 1 JCAF COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccccc2)c1 96283136 YRFGDUGPCWFJRP-OALUTQOASA-N 483.573 0.702 0 1 JCAF Cc1cc(C)cc(CC(=O)N2CCCN(c3ccc(C(=O)N[C@@H](C(N)=O)[C@@H](C)O)cn3)CC2)c1 96913826 XRAIZNGVYDUDDK-WZONZLPQSA-N 467.570 0.944 0 1 JCAF Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1 116643409 OUMBMSSXXWAJDS-HNNXBMFYSA-N 456.459 0.842 0 1 JCAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@]21C 2356467907 JMQKAVBWPIWCKT-RTTBTZJWSA-N 452.500 0.837 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 2356482873 VLYLVFHVHHGXHX-JXDTVZCFSA-N 476.390 0.151 0 1 JCAF CC[C@H](C)[C@@H]1NC(=O)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)C=CCCC(C)C)CCCNC1=O 2356785110 RMXQEJCLTAHJSJ-BMFAXAFESA-N 450.580 0.978 0 1 JCAF OC[C@H]1O[C@H](Oc2ccc(C3=C(O)C=C4C(O)=CC(O)=C[C@H]4O3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356815536 CSTZZBRTLJZHGN-KKEPMVJESA-N 450.396 0.020 0 1 JCAF CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1cc2cc(C(=N)N)ccc2o1)C(=O)O 13776200 KCZDQEZSAWQHPZ-AWEZNQCLSA-N 481.531 0.126 0 1 JCAF Cc1cn([C@@H]2C[C@@H](F)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1N 13779725 RDNFSVWPIOKLKD-CSMHCCOUSA-N 483.175 0.103 0 1 JCAF CSCO[C@]1(C)CO[C@@](C)(CC(=O)OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)C1 26479314 JMJJRFDOIPGEEA-ARBHJEQISA-N 458.533 0.702 0 1 JCAF Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](C(=O)N2CCOCC2)[C@@H](O)[C@@H]1O 40913663 NPCGXQUUHOLKOJ-ZGPJWRFFSA-N 488.932 0.878 0 1 JCAF COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59728342 CJHLOIVYCZZNBR-KDQFFHPLSA-N 474.418 0.376 0 1 JCAF C[C@@H]1CN2c3c(cc4c(-n5cncn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 142411661 XRTAULGTMMIAID-XWRVAKJBSA-N 455.406 0.438 0 1 JCAF Nc1cccc2c1ccn2[C@@H]1C[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@@H]1O 169728903 DSNWPOZBVHPEON-URGABHJQSA-N 461.496 0.903 0 1 JCAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)ccc(F)c1C#N 217648039 QBNGVEBGOIDQEP-JXFKEZNVSA-N 463.477 0.598 0 1 JCAF CS(=O)(=O)[C@@H](C(=O)NCCNS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 1857561559 UBEPGZOPXGVAFH-INIZCTEOSA-N 468.582 0.958 0 1 JCAF CS(=O)(=O)[C@H](C(=O)NCCNS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 1857561560 UBEPGZOPXGVAFH-MRXNPFEDSA-N 468.582 0.958 0 1 JCAF CC1(C)CC[C@@H](O)[C@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@@]4(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356630680 ZQDCCEOTGNGKDP-IBONOPQXSA-N 484.630 0.938 0 1 JCAF CC(C)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)N[C@@H](C(=O)O)C(C)C 1830536 KITUNTLZXUHISK-PIZJNIBBSA-N 472.535 0.749 0 1 JCAF CCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCCc3ccccc3)O[C@@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2 27328518 ZYHSEZCWOZQAHK-DCSLWXNVSA-N 496.465 0.321 0 1 JCAF C/C(=C\c1ccc(OCc2cccs2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O 29331622 SZLTXDCCEORXSU-WVHBMSGHSA-N 463.508 0.759 0 1 JCAF Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O 59763215 CBSZNHSSZDGQIX-JNMDGONASA-N 462.407 0.064 0 1 JCAF CN1CCN(Cc2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1 103262545 PLOZCOMIWYJHAK-UHFFFAOYSA-N 452.559 0.486 0 1 JCAF COc1cc(O[C@@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1OC 206091387 RTZGFWMYQSHAEQ-ZIKOTGLESA-N 452.412 0.158 0 1 JCAF COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ncc(Cl)c5[nH]ncc45)[C@H](O)C3)c2n1 230564270 YFRNKYZPROVDGE-MAUKXSAKSA-N 484.948 0.950 0 1 JCAF 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2356657327 BKAIABCPBCXUQR-NRDDXYHISA-N 486.646 0.451 0 1 JCAF CCN1C[C@@]2(OC)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 2356700652 DISKZRIPZVRJOX-MEDUKLLTSA-N 453.576 0.023 0 1 JCAF CC=C(CO)C(=O)OC[C@]1(O)C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C(=CCO)CO)[C@@H]21 2356727565 LVLWVVLTEMMSMJ-UGCAPWQASA-N 494.537 0.640 0 1 JCAF CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 13472230 IWXAYPKTQAACDV-OAHLLOKOSA-N 452.460 0.802 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(OC)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c3o2)ccc1O 14645265 HAANPBPCWSXUMK-JMQPUURYSA-N 492.433 0.067 0 1 JCAF endogenous,in-man CC(=O)OC[C@@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 28760102 QICKATGJOHHZMK-UHZRXMQZSA-N 467.427 0.880 0 1 JCAF CC(C)C(=O)OCOC(=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 29482981 QKSBLZSHXONULL-OJVARPOJSA-N 486.543 0.914 0 1 JCAF CCC[C@@H]1N[C@H](C)[C@H]2C(=O)N=C(c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)NN21 34359144 FBEAMLZURREXKR-HBGVWJBISA-N 492.646 0.991 0 1 JCAF Cn1nc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1C(=N)N 36107707 UCIJITPGDYFDEK-SJORKVTESA-N 459.551 0.101 0 1 JCAF COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(C)c3O2)cc1 38911364 HPXOUFFMSLZOLE-WUQIJIJDSA-N 476.478 0.903 0 1 JCAF Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 95678271 ADNYLXRIKBBTKJ-AQNXPRMDSA-N 475.571 0.122 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2cc3c(c(O)c2OC)C(=O)C[C@@H](c2ccccc2)O3)[C@H](O)[C@@H](O)[C@@H]1O 142996534 LBZIUNBOFOPEBU-QZIKIWCRSA-N 476.434 0.467 0 1 JCAF Nc1cccc2c1ccn2[C@H]1C[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@@H]1O 169728902 DSNWPOZBVHPEON-TVJWEXTRSA-N 461.496 0.903 0 1 JCAF C[C@]12CCC[C@@](C)(CO)[C@@H]1[C@@H](O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)C[C@@](C)(O)[C@@H]2CCC1=CC(=O)OC1 238782793 YXVVESMJRSILBK-QPSRKRODSA-N 484.586 0.650 0 1 JCAF CCc1nc(C(N)=O)c(=Nc2ccc3c(c2)C(=O)N2CCNC[C@@H]2CO3)[nH]c1NC1CCOCC1 1857562076 HIYVIQISYHMTOP-MRXNPFEDSA-N 481.557 0.701 0 1 JCAF O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C3Cc4ccccc4C3)C2)C1=O 2356289928 DLVRYIMRBFOOBN-SFTDATJTSA-N 452.555 0.025 0 1 JCAF COc1ccc([C@@H]2CC(=O)c3c(OC)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O 2356430744 PKYDZNNHKUQLGS-KDPHQRCMSA-N 478.450 0.295 0 1 JCAF Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H](c1cc(O)ccc1O)CC2=O 2356757232 XIMHLIFRXMEWEW-ZSYQLZJPSA-N 478.450 0.305 0 1 JCAF C=CCO[C@@H]1CCN(C(=O)CSCC(=O)O)[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1 33684917 GKCYFWXPWWQVJB-FGTMMUONSA-N 463.556 0.579 0 1 JCAF biogenic Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(N)=O 38803643 YDCLRNYEDRVZTL-RUZDIDTESA-N 490.520 0.563 0 1 JCAF CC[S@@](=N)(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O 95547047 FMDCBVAVNXDBOZ-NOSOEOKASA-N 488.530 0.547 0 1 JCAF CN1CCN(CC2(CNc3nc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)CC2)CC1 205044076 JWQHPVDBWZCUBG-YBEGLDIGSA-N 466.550 0.318 0 1 JCAF N=c1nc2c(ncn2CCCn2cc(Cn3cnc4c(Cl)[nH]c(=N)nc43)nn2)c(Cl)[nH]1 473112546 FFBVTCNOWOMKNS-UHFFFAOYSA-N 460.293 0.828 0 1 JCAF CO[C@H]1C[C@@H]2C(=O)N[C@@H](CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)N[C@H]2C[C@H]1OC 618014132 HWRJVSFFWTUXMW-NLHPHIGPSA-N 496.612 0.816 0 1 JCAF CNC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772631353 PMKYZRWSPJNDNB-FPTDNZKUSA-N 453.551 0.907 0 1 JCAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](C[C@]4(O)OC(=O)C=C4[C@@]3(C)O)[C@@]12C 2356407105 PQAUEVMVAZYCEJ-KFDUQDIDSA-N 482.526 0.341 0 1 JCAF COc1ccc([C@@H]2c3cc(O)c(OC)cc3C[C@H](CO)[C@@H]2CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1O 2356520434 MZNYSUAHCQZTCI-HIYWGZGUSA-N 492.521 0.483 0 1 JCAF O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12 11582465 BAIAFWNWTHLWBX-UVVBHOOISA-N 458.419 0.410 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O 14857545 AKENCGNASJPQNR-JXOURFHASA-N 490.417 0.326 0 1 JCAF endogenous,in-man COC(=O)/C=C1\S[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C(C(=O)O)=C1COC(C)=O 28231917 ASNZLGQBFRJTPE-DTASOKOBSA-N 466.493 0.649 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1OC 59728205 YTBPZTCMIQMEMA-DODNOZFWSA-N 460.435 0.656 0 1 JCAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]12C=CO[C@@H](CO)C2=O 962043369 JZZRCGPVOIRTAV-YGWSKSRPSA-N 493.516 0.047 0 1 JCAF C[C@@]1(NCC2CCCC2)COCCCCOC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O 1772593791 GMMSQXYGDYUQST-AXHZCLLHSA-N 496.605 0.029 0 1 JCAF CN[C@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)C[C@H](O)[C@H]1O 2356852025 QMIFJFMGPDLSFO-YXIAPDDASA-N 473.570 0.284 0 1 JCAF Nc1nc(=O)c2cc(C[C@@H](C(=O)O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2[nH]1 3870535 DAOQLLQRJAXMGY-PBHICJAKSA-N 482.449 0.964 0 1 JCAF in-vivo CCOC(=O)C[C@@H](O)[C@H](CCCN)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C 26743096 CIXXPCBURJDYES-XHIHJMKYSA-N 486.654 0.852 0 1 JCAF CCNC(=S)OC[C@H]1O[C@H](n2cnc3c(N[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 27623642 FABRULMJHVBZGJ-UGCTXDRPSA-N 458.928 0.211 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 43017920 KUPFYXAEVCLKJD-NXNFSMPISA-N 468.411 0.667 0 1 JCAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)S(C)(=O)=O 95810165 UXGCHLMFBPOHMC-WDMOLILDSA-N 450.355 0.956 0 1 JCAF CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 95887774 QICYWJCDSALLPT-MOXWOTFGSA-N 490.557 0.721 0 1 JCAF Cc1cc(C)cc(CC(=O)N2CCN(c3ncccc3C(=O)N[C@H](C(N)=O)[C@@H](C)O)CC2)c1 96913740 WMOFKAFQLARAQM-UTKZUKDTSA-N 453.543 0.554 0 1 JCAF COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 238763662 NAQNISJXKDSYJD-DTXGGWOESA-N 478.406 0.497 0 1 JCAF 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OC[C@H]1O[C@@H](OCCc2cc(Br)c(O)c(Br)c2)[C@H](O)[C@@H](O)[C@H]1O 103188186 YHYLQJYFRWGWBP-FYGCWZCISA-N 458.099 0.276 0 1 JCAF CCc1ccccc1-n1c(SCC(=O)[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N)nnc1N1CCOCC1 208710597 FLAXGTLOXHFUEU-IRXDYDNUSA-N 473.559 0.410 0 1 JCAF CCN1C[C@]2(CO)CC[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 255284884 YOTUXHIWBVZAJQ-JOPURWDVSA-N 467.603 0.271 0 1 JCAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 2356467904 JMQKAVBWPIWCKT-LAXLEDBZSA-N 452.500 0.837 0 1 JCAF COc1ccc([C@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(OC)c1O 2356568383 ABIQOWLHYABFIJ-CPMZHLEPSA-N 464.467 0.307 0 1 JCAF COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1OC 2356598904 FDWSXKASPIDPGV-NXOMJONSSA-N 460.435 0.656 0 1 JCAF COc1cc(-c2coc3c(OC)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)ccc1O 2356733280 LACQUZXTVNKQKI-YBVJTHMASA-N 492.433 0.067 0 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COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3c2=O)cc1 14811848 YLYJXNTZVUEFJZ-FUBOCBINSA-N 460.435 0.656 0 1 JCAF endogenous,in-man CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 14930805 LYFXRHUNCZZUTQ-UVVBHOOISA-N 474.418 0.621 0 1 JCAF endogenous,in-man C[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 26005710 MQISJAZESFPIPJ-IINYFYTJSA-N 453.459 0.978 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cccc(C=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 34199279 IUXUNKKLJNQEFC-CRSSMBPESA-N 452.412 0.961 0 1 JCAF COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 59728351 CJHLOIVYCZZNBR-LFDQFFAPSA-N 474.418 0.376 0 1 JCAF COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c3c2=O)ccc1O 59728816 GSFDOOHGKOHDEL-LWMOOPSISA-N 462.407 0.100 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc(O)c1OC 59766561 RUUMZWCRPHTBAN-NSPKUXJFSA-N 492.433 0.800 0 1 JCAF biogenic COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)OCO4)cc1O 59770777 XHSLMHXCQNTDSB-MWBBEGDTSA-N 490.417 0.729 0 1 JCAF CCN1C[C@]2(C)CC[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@]4(O)[C@@H]1[C@H]2OC 255259317 PJAKSXLGPWJDTL-BVVKAGQZSA-N 467.603 0.414 0 1 JCAF COc1cc(-c2cc(=O)c3c(OC)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)ccc1O 2356753231 GRYWSROVPQJCDJ-GMISPTPDSA-N 476.434 0.362 0 1 JCAF Nc1ncnc2c1nc(Br)n2[C@@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 40817933 VILLPWXDWGVHTE-SRQIZXRXSA-N 490.100 0.046 0 1 JCAF COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 59768768 BNHYQVLYKVAVLP-OUCCXWQISA-N 492.433 0.067 0 1 JCAF CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1 84386233 LGPVEWGXMIJACN-CVEARBPZSA-N 466.502 0.659 0 1 JCAF COc1ccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1 144015998 PLJGPKMVSCCOHP-INIZCTEOSA-N 484.581 0.857 0 1 JCAF N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)c1cccc2ccccc12 169330891 STZAHNOMOVIYPU-BZSNNMDCSA-N 486.529 0.022 0 1 JCAF O=c1ccc2ccc(Oc3cc4oc(=O)ccc4cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 238747347 JKHOKDQOWHTGNU-REXJZNOJSA-N 484.413 0.870 0 1 JCAF O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O 299827569 PEFHRFKECGBDHZ-DSPGLSBSSA-N 487.203 0.984 0 1 JCAF COc1cc(C)cc2c1c(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)[n+]1n2CCCC1 299835120 KMNWXNMZIFUOKX-HYOIWIKGSA-N 471.530 0.885 0 1 JCAF Cc1cc(C)c(CN2CCN(C(=O)CC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)CC2)c(C)c1 95568965 QWYXQQQIOYSKFS-OTUUDDROSA-N 486.569 0.206 0 3 JCAF COc1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O 14814014 CNOURESJATUGPN-PPNWJYOJSA-N 462.407 0.059 0 1 JCAF biogenic,in-vitro C[n+]1cccc(C(=O)OCOC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 29477705 DCOMHTBFBBEPSI-ZVDOUQERSA-O 484.554 0.958 0 1 JCAF Cc1cc(C)n(CCN2C[C@H]3CN(CCNS(=O)(=O)c4ccc(C#N)cc4)C[C@@H](C2)O3)n1 35820995 BPWQDKYRMRINAP-OYRHEFFESA-N 458.588 0.735 0 1 JCAF CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C(=O)N2[C@H](C(=O)O)[C@H]2C(=O)O)C1 40564904 KVWPVNRARBTANY-AJNGGQMLSA-N 455.508 0.913 0 1 JCAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(C(=O)NCC5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142461753 RTAQZKUFYYMQTG-AUSHCKSDSA-N 485.472 0.997 0 1 JCAF COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@@](O)([C@@H]2CN2C)CC(=O)[C@@]31O 169292497 FGEKNLXFZXJGOO-LBACFXHXSA-N 459.451 0.772 0 1 JCAF Nc1ncnc2c1c(SCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F 1857570264 ZBOUXGUUVJJFRF-HWAANXBSSA-N 470.508 0.517 0 1 JCAF CC(=O)OCC(C)=CC(=O)O[C@@H]1C[C@@H](C)[C@@]2(O)C[C@H](O)[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356427325 WJFURHHDGKLPML-QARAIMEDSA-N 494.493 0.976 0 1 JCAF COc1ccccc1C=CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1 2356504566 WOELJSTWJVLSSL-ZADIZFFCSA-N 462.451 0.336 0 1 JCAF Nc1nc(N)c2nc(CCSc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 1570590 FXGBKUVTNNFJHR-CYBMUJFWSA-N 471.499 0.967 0 1 JCAF COC(=O)[C@H](CNC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 13489374 XNCHDSXXZCIIGJ-MOPGFXCFSA-N 499.572 0.161 0 1 JCAF CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br 13520169 URTDYVBTGQDEKN-UHFFFAOYSA-N 456.325 0.707 0 1 JCAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]12 13830443 BNTVMMYINBSHJK-RMEBNNNOSA-N 454.455 0.246 0 1 JCAF COc1cc([C@@H](O)[C@H](CO)Oc2ccc(CCCO)cc2OC)ccc1OC(CO)CO 14455216 YRKCVXOIVFVIBY-XZOQPEGZSA-N 452.500 0.834 0 1 JCAF biogenic Nc1ncnc2c1nc(Br)n2[C@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 40817935 VILLPWXDWGVHTE-NGJCXOISSA-N 490.100 0.046 0 1 JCAF COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 59737429 JSUJHPSAVAWXEN-LEQQURNDSA-N 462.407 0.059 0 1 JCAF NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)ncnc32)[C@H](O)[C@@H]1O 84635321 AXXMQIAXSXJERT-SCFUHWHPSA-N 456.525 0.190 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@@](O)([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@@H]2OC 100131189 JVBLTQQBEQQLEV-ITKNQDHXSA-N 467.603 0.271 0 1 JCAF in-vitro O=C(c1nn(C2CCN(CCO)CC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112942778 JYAKJQCQDJFAKG-UHFFFAOYSA-N 460.556 0.939 0 1 JCAF C[C@H](O)C(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1 205714944 FVWXANVXXPRLNT-AWEZNQCLSA-N 484.586 0.592 0 1 JCAF CC(=O)OCC1=C2[C@@H](OC(=O)/C=C(/C)CO)C[C@H](C)C(=O)CC(=O)[C@@]3(C)O[C@@H]3[C@H]2OC1=O 238753411 MKWBOZVGZYXHLM-BUWAKJLISA-N 450.440 0.348 0 1 JCAF O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O 254078666 QWDGLZHOPSUVIE-BOSXTWCSSA-N 478.299 0.171 0 1 JCAF C[C@H]1/C=C/C=C\C[C@H]2O[C@H](C[C@H]2C)[C@H](O)C[C@H]2OC(=O)[C@](O)([C@@H](O)C[C@H]3C[C@@H](O)C[C@@H](C1)O3)[C@H]2O 255202246 CKAFMOWEDZISNR-ISQPHVJGSA-N 496.597 0.750 0 1 JCAF CCN1C[C@]2(COC)CC[C@@H](OC)[C@]34[C@H]2[C@H](OC)[C@](O)([C@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O 255235674 MODXUQZMEBLSJD-OGYQBBOKSA-N 467.603 0.271 0 1 JCAF COC(=O)[C@@]1(CC(C)=O)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 961957149 ZUKINYLESRTZAE-AOJNWGRGSA-N 495.532 0.726 0 1 JCAF C[C@H](C(=O)OCc1cn(CCC(=O)NC2CCCCC2)nn1)n1cnc2c1c(=O)n(C)c(=O)n2C 1857752660 OBAJZMGIXSEVQJ-CQSZACIVSA-N 486.533 0.169 0 1 JCAF COc1cc2c(c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1)Oc1ccccc1[C@@H](CC(=O)O)O2 2356531347 WGMYIKWUVFQALS-XDFVJKNYSA-N 464.423 0.574 0 1 JCAF COc1ccc(-c2oc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2OC)cc1O 2356578740 DBZKCUWFRLLAMD-NXYNNRPJSA-N 492.433 0.067 0 1 JCAF CC(=CCO)CC[C@@H]1C(CO)=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@](C)(CO)CCC[C@]12C 2356662438 QNDFHTCYEMSTPD-SLLISEIWSA-N 470.603 0.883 0 1 JCAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 13830126 IAAPANMIJMQRKM-GCLMUHHRSA-N 486.525 0.844 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1 59729019 XKNZYDKRYPYTHS-KFNDONHISA-N 476.434 0.362 0 1 JCAF NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085102 PUXAASDGZUGUJZ-QGZVFWFLSA-N 460.487 0.471 0 1 JCAF CCCCN1C(=O)NC(=O)[C@@H](N(Cc2ccco2)C(=O)c2nc3nc(C)cc(C)n3n2)[C@@H]1N 206785267 FIBVXLJJPBPEQW-JKSUJKDBSA-N 454.491 0.982 0 1 JCAF O=C(NCc1ccc(S(=O)(=O)N2CCN(C3COC3)CC2)cn1)c1cc2ccncc2o1 224977195 RVGKFBARPNQMBH-UHFFFAOYSA-N 457.512 0.858 0 1 JCAF COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(OC)c3c2=O)ccc1O 238743862 XSJALMVRVKBBRZ-ZIXMXCCESA-N 476.434 0.403 0 1 JCAF COc1cc2c(cc1OC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@]3(C)C(=O)CC[C@@H]3[C@H]1CC2 238774698 DXMYLJYPEZJGOE-BSDQIEFFSA-N 476.522 0.826 0 1 JCAF COC(=O)[C@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccccc1 96019639 XEVOJVMGXBIXBA-LJQANCHMSA-N 479.559 0.230 0 3 JCAF Cc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)O)ccc1NCc1cnc2nc(N)nc(N)c2n1 17421368 VCJSRDBDCVROQC-CYBMUJFWSA-N 454.447 0.553 0 1 JCAF COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@H](CO)[C@@H]2CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O 85858925 HLTAJPBMZNNKMA-CZUPIROWSA-N 492.521 0.483 0 1 JCAF in-man COCC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCN(C)CC1 95668810 XZGFDBXHHUKLDU-PJIZGREPSA-N 470.570 0.326 0 1 JCAF CCN1C[C@]2(COC)CC[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@]4(O)[C@@H]1[C@H]2OC 95913609 PTANMXMDKJWUPQ-SOZQQRPVSA-N 497.629 0.040 0 1 JCAF biogenic,in-vitro Cc1cc(C)cc(CC(=O)N2CCN(c3ccc(C(=O)N[C@H](C(N)=O)[C@@H](C)O)cn3)CC2)c1 96913859 BYCAIQXTYBFOOO-VGSWGCGISA-N 453.543 0.554 0 1 JCAF CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cncnc3)ccc2s1 144268723 WYKWKTOTYQGRII-CQSZACIVSA-N 455.543 0.244 0 1 JCAF O=C1[C@@H]2[C@@H]3CS(=O)(=O)C[C@@H]3[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 253698686 RIGCUDJUYAAHDM-LTCOOKNTSA-N 467.979 0.308 0 1 JCAF CC(=O)[C@](O)(C(=O)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O 587835118 VAOCFEITCBGDQG-WIOKQYFYSA-N 474.323 0.928 0 1 JCAF Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cnccn4)C[C@@H]3C(=O)NCCN(C)C)cc2c1 1911573667 BRONYTUGNLAYCK-PXNSSMCTSA-N 499.597 0.363 0 1 JCAF CN[C@H](C)C(=O)N1CC[C@H](NC(=O)c2ccncc2)C[C@@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O 2356816661 DDOUOWCEQCGWDW-CGRMTHRGSA-N 498.559 0.131 0 1 JCAF COC(=O)CCCNC(=O)[C@@H]1C[C@H](NC(=O)Cc2cccs2)CCN1C(=O)[C@@H]1CCCN1 25195327 ODSJCYVMQQJEDH-NJAFHUGGSA-N 464.588 0.588 0 1 JCAF biogenic CC(C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)C(=O)O 26497136 LBISNLXVTXJPAJ-QAPCUYQASA-N 450.492 0.705 0 1 JCAF CCCN[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl 27656828 AOOSOLZBMYRBNU-WDHRLJATSA-N 495.684 0.956 0 1 JCAF CS(=O)(=O)Nc1c(CCC2CCCCC2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)[C@H]2O)c1=O 28000503 XARBHAVVGPUFRH-PXNSSMCTSA-N 496.634 0.525 0 1 JCAF CC(=O)OCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 28571249 ZDQHCMQVWUSLJH-SCFUHWHPSA-N 453.477 0.466 0 1 JCAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 95886867 YFWNIBNJEZCLCG-LFGUQSLTSA-N 454.545 0.234 0 1 JCAF CC(C)CCN1C(=O)[C@@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCCN21 169686348 BSQGXDAREJXWLU-DOTOQJQBSA-N 497.599 0.833 0 1 JCAF CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@@H]1O 169729009 SZKVTESCSRCRCN-ZKNHNOBHSA-N 491.911 0.629 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@H](N)C2CC2)C1 1772600583 KFPLPXINZUQEEC-KOSHJBKYSA-N 479.589 0.443 0 1 JCAF COC(=O)[C@@H]1C2=CC(=O)O[C@]2(O)C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]21C 2356467906 JMQKAVBWPIWCKT-QCPVYESBSA-N 452.500 0.837 0 1 JCAF CSc1ccc(NC2=N[C@H]3[C@@H](S2)[C@H](C(=O)NCCN2CCOCC2)C[C@@H](O)[C@H]3O)cc1 2356849403 PVZVBIPVJWDETK-NNIGNNQHSA-N 466.629 0.851 0 1 JCAF CN1[C@H]2CCN(C3CCOCC3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356873998 TXVGBEHNHKBVAK-DPLHUUCSSA-N 471.626 0.125 0 1 JCAF 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(F)(F)F)cc1 61947265 SJSIHUUNKUVZOU-NXEZDXNNSA-N 491.488 0.851 0 3 JCAF COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CNCCN1S(=O)(=O)c1ccccc1 25425937 QGPZLAHODICFOR-VQTJNVASSA-N 461.540 0.558 0 1 JCAF biogenic COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)cc1O 85946091 ADVFPEKLSDNTRV-RYVGENDESA-N 462.407 0.100 0 1 JCAF endogenous,in-man C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(O[C@H]2CCOC2)c1 116098868 PYEMJJWRUPXOOG-QAPCUYQASA-N 453.517 0.749 0 1 JCAF Cn1c(=O)cnn(CCCCN2CCN(c3cccc(I)n3)CC2)c1=O 199757237 WSJDMNAJKWFILG-UHFFFAOYSA-N 470.315 0.544 0 1 JCAF CC(=O)[C@](O)([C@]1(C(C)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@](O)(C(C)=O)[C@@H](C)O 587831873 IHYZEIOUUDINSR-QCRHJJKXSA-N 474.323 0.928 0 1 JCAF 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CSc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(n1)OCC2=O 299814224 RLZHGVQDSNKBEQ-PLNCSYRRSA-N 455.445 0.337 0 1 JCAF COc1cc(CCc2c(O)ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2C(C)=O)ccc1O 2356539001 YRCZOJOYJCLBDV-GMISPTPDSA-N 464.467 0.273 0 1 JCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 2356601304 RFOADCMLJDPPGW-NGMIUWCPSA-N 458.964 0.363 0 1 JCAF C[C@@]1(CO)[C@H]2CC3=C(N[C](N)S3)[C@H](CC(=O)NCCN3CCOCC3)[C@@]2(C)CC[C@H]1O 2356840092 BQLLCWDJUODBIO-INMDSIMCSA-N 453.629 0.574 0 1 JCAF CCNc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NCCN3CCOCC3)cn2)CC1 13818456 UMVPBHQMOKAHEW-UHFFFAOYSA-N 467.574 0.933 0 1 JCAF COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)CO)CC3)c(F)c2)C(=O)O1 68244076 YKYVDLICVFJZLV-LBPRGKRZSA-N 460.459 0.383 0 1 JCAF COCC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95865199 RWPUPQRPKKLOFY-QGZVFWFLSA-N 451.545 0.992 0 1 JCAF Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 95885928 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CCC/C=C1/OC(=O)c2c(O[C@@H]3O[C@@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21 13380524 CCRZCLUIQCKUKD-XSALCTTISA-N 452.412 0.202 0 1 JCAF endogenous,in-man COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 14757408 GCAYMASOWMSYII-DCWRXMSVSA-N 490.461 0.665 0 1 JCAF endogenous,in-man CC(C)=CC(=O)NCCC[C@H](NC(=O)[C@H]1[C@H](NC(=O)NC(C)C)CCN1C(=O)C=C(C)C)C(N)=O 25174112 QOJVLJJHEVIORC-LVCYWYKZSA-N 492.621 0.462 0 1 JCAF biogenic O=S(=O)(O)CCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 27330998 KINMXHQJOCUMCC-XNWPKKHHSA-N 487.579 0.858 0 1 JCAF CCOC(=O)O[C@@H](C)OC(=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 29477511 CNMHWMHLEYEVCH-CSGQFZIPSA-N 458.533 0.967 0 1 JCAF COc1cc(-c2cn([C@H]3C[C@@H](O)[C@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c(OC)c(C)c1C 36175745 SWUOTQQSLTVPET-VNQPRFMTSA-N 472.387 0.595 0 1 JCAF COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12 59729142 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491.633 0.931 0 1 JCAF Nc1ncnc2c1c(Sc1ccc3c(c1)CCC3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1 1857587831 RJMHDSDUKCLGLF-RRFJBIMHSA-N 478.556 0.917 0 1 JCAF CN(Cc1cc2c(O)nc(=N)[nH]c2[nH]1)C(=O)c1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1 1857604799 PNRJTEIZPOHDEE-AWEZNQCLSA-N 470.442 0.396 0 1 JCAF COc1ccc(CCc2cc(OC)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1OC 2356410079 ANPIXPDPGDIKIO-CFKFVRPNSA-N 480.510 0.685 0 1 JCAF CCCN1CCS(=O)(=O)N(Cc2cn(Cc3ccc(OC)cc3)nn2)[C@@H](C(=O)OC)C1 263591006 YEOGOABGWYCBLK-LJQANCHMSA-N 451.549 0.734 0 3 JCAF O=C1[C@H]2[C@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 34225780 HLROAEPUXYKMFI-BODMPHMZSA-N 455.968 0.750 0 1 JCAF CO[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1n1c(NCCCCCCN)nc2c(N)ncnc21 38580947 KIXFFOGWSPWLJN-XNIJJKJLSA-N 457.428 0.768 0 1 JCAF in-vitro NC(=O)c1c(-c2cccc(Br)c2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12 73160872 RZAOTHLCBSJCEX-WVNJSLPRSA-N 464.276 0.153 0 1 JCAF C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 139456124 XKXZHTWOHXJEOL-HMQRFDIMSA-N 498.613 0.466 0 1 JCAF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cncc(C(=O)O)c3)CS[C@H]12)c1ccccc1 169319012 BHKSPEHAVOCLOM-JXXFODFXSA-N 468.491 0.761 0 1 JCAF COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@@H]1O[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 253638321 KRUFFRNJLJGCTQ-FYEBJQQMSA-N 464.423 0.335 0 1 JCAF CN1CC[C@@H](N2CC[C@](C)(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)C1=O 1772602110 DELABFGZWQBIFM-KOSHJBKYSA-N 479.589 0.410 0 1 JCAF COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c(=O)c2O)cc(OC)c1O 2356564238 WBWPTKOQQRCGFP-NBPJXXPNSA-N 492.433 0.067 0 1 JCAF CC[C@H](C)CCC=CC(=O)N[C@@H]1CCCNC(=O)[C@H](C(C)C)NC(=O)C(=O)[C@@H](C)NC1=O 2356769312 AYUSCZXMHKYUPT-FAJBIJEISA-N 450.580 0.978 0 1 JCAF CN(C)Cc1cn(-c2ccc(-c3noc4c3C(=O)N(CC(=O)N3CCOCC3)CC4)cc2)nn1 203474318 CBGYLWIXFREWPW-UHFFFAOYSA-N 465.514 0.841 0 3 JCAF CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 13830094 IVAFQFCZCUAZRS-TWSGEUAMSA-N 452.508 0.647 0 1 JCAF CN(Cc1ccccc1)Cc1cn([C@@H]2CO[C@@H]3[C@@H](NC(=O)CSCC(=O)O)CO[C@H]32)nn1 25427412 JWBRWOBTEMUBMH-NLEAXPPASA-N 461.544 0.551 0 1 JCAF biogenic O=C(O)CCCC(=O)N1CCN(C(=O)NC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O 25430375 VBHKINXBMVXNCU-IAGOWNOFSA-N 465.551 0.191 0 1 JCAF biogenic CC(=O)C[C@@H](SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1 28095643 AOPOXXKCBZWEHK-BZUAXINKSA-N 453.517 0.318 0 1 JCAF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 36093018 CEOYGDRLGSXQJK-QXSJWSMHSA-N 455.968 0.750 0 1 JCAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@H](N)C(N)=O)cc4)C3)[C@H](C)[C@H]12 40505489 WTSRLZNYMJARER-NKCNINDASA-N 460.556 0.462 0 1 JCAF C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CCC1=C[C@@](C)([C@@H](O)CO)CC[C@H]12 255259810 PRRAPUWAESDZDH-WWOTVFBTSA-N 498.613 0.632 0 1 JCAF CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)[C@H]1CC(=O)c2cc(C)cc(N)c2O1)C(C)C 587388696 FXIJNKCZOMPLBK-NWTRHVOFSA-N 476.530 0.536 0 1 JCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@H](O)[C@@H]2O1)N1CCS(=O)(=O)CC1 2356289085 PGTMNYMFFKDOHY-ONMISFSYSA-N 452.520 0.087 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc(CO)c3c2=O)cc1 2356490850 XVHFABKQCXOJDM-UNRHHUQTSA-N 474.418 0.232 0 1 JCAF CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C 42875687 WVANZYSYMWBAHQ-GVPDRUTQSA-N 480.510 0.031 0 1 JCAF N=C(N)NCCC[C@@H](CO)NC(=O)c1sccc1NS(=O)(=O)c1ccc2nsnc2c1 49111316 JZQMMPZMTRIIPI-JTQLQIEISA-N 483.601 0.908 0 1 JCAF COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O 59736919 AEIINBYWJSYRMR-NFXVSDQMSA-N 462.407 0.059 0 1 JCAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1O)[C@@H](O)[C@H]24 100068050 IHIZUKZPJAEJDO-CUWKFTMFSA-N 451.560 0.125 0 1 JCAF in-vitro CC(C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)C(=O)O 138914954 LBISNLXVTXJPAJ-MAUKXSAKSA-N 450.492 0.705 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)c(O)c1 238762293 ZZKATSZOBRHQIB-RECXWPGBSA-N 462.407 0.059 0 1 JCAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 587745062 JCOSAQITFFDLKD-BDTAMADKSA-N 465.316 0.063 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3o2)cc1 2356469440 NHWMIKQNZVDUKE-AQOUJCCPSA-N 476.434 0.403 0 1 JCAF O=C(NCCN1CCN(c2ccccc2F)CC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 61878089 CIDYAHGWOOWUMZ-KRWDZBQOSA-N 464.567 0.888 0 3 JCAF aggregator CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]12 13830441 BNTVMMYINBSHJK-QRTUWBSPSA-N 454.455 0.246 0 1 JCAF CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CN(C(=N)N)C3)[C@H]2C(=O)O)CC1)C(C)C 13860505 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453.543 0.554 0 1 JCAF O=C(CC(=O)c1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccs1 103184332 ZAABZLJEMMHISJ-IQZDNPOKSA-N 458.872 0.742 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3o2)cc1 2356469442 NHWMIKQNZVDUKE-UEYDSCALSA-N 476.434 0.403 0 1 JCAF COc1ccc(Oc2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356609882 OIQZTOOLPDEEEQ-DSTKQXLTSA-N 462.407 0.478 0 1 JCAF COc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2c1=O 2356653441 DKWQRYDJKSHULB-QCKABWCNSA-N 476.390 0.151 0 1 JCAF CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O 2356864629 VXMXKDAHJURHEN-ADGXKJENSA-N 495.322 0.050 0 1 JCAF CNc1nc(Cl)nc2c1ncn2CC1[C@H](COP(=O)(O)O)[C@H]1COP(=O)(O)O 13864033 HXASCSAZFAJEGQ-YUMQZZPRSA-N 457.704 0.602 0 1 JCAF C[C@H]1CN1c1ncnc2c1ncn2CCCCCOC(=O)N[C@@H](CCCNC(=N)N)C(=O)O 26733306 UXGKRWZBIXBSKP-JFCOJJNWSA-N 461.527 0.648 0 1 JCAF COC(=O)c1cccc([C@H]2CCO[P@@](=O)(OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@@H](O)[C@@H]3O)O2)c1 40753521 XRSNBAWXPJTINV-MVAWIDIWSA-N 497.397 0.534 0 1 JCAF CS(=O)(=O)N1[C@H]2CC[C@@H]1CN(Cc1cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n1)C2 84739581 NBIFVNXEEGWMQO-HDICACEKSA-N 499.601 0.213 0 1 JCAF COc1cc(O)c(C(=O)c2ccc(O)cc2)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)c1 95573781 NZOUTWVFWHDHBO-RECXWPGBSA-N 464.423 0.087 0 1 JCAF CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(C5=CCCCC5)c4=O)[C@@H]2N3S(C)(=O)=O)CC1 95881665 NRVZDTJJXPAHOA-YJMBLLCNSA-N 490.626 0.503 0 1 JCAF CC(=O)O[C@H]1C(=O)O[C@@H]2O[C@@]34C(=O)O[C@@H]5C[C@@H](C(C)(C)C)[C@@]21[C@@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O 101121458 QXTXQZFLGPPLLX-RHKMPBLFSA-N 450.440 0.231 0 1 JCAF CC(C)(O)[C@H](COc1c2occc2cc2ccc(=O)oc12)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1 238758811 IRLMRXHNZUJFJB-FZIJFMNMSA-N 478.450 0.208 0 1 JCAF CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(NO)[C@H]3[C@@]45O[C@@](O)(C[C@]2(C)[C@]4(O)CC[C@@H](C)[C@@H]5O)[C@]31C 253635594 RYSCAAZJTKRCID-LQQAICDFSA-N 492.569 0.684 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cccc(O)c2[nH]1 587220791 DNLZWUYHIFHRDF-DCGLDWPTSA-N 460.535 0.762 0 1 JCAF CC(C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O 2356382033 KPRWCWPEJZZLPQ-OKDNKWQNSA-N 450.536 0.133 0 1 JCAF CSc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@@H]32)cc1 2356394717 GWTNHIKSIFSQRU-ZSXDVEMLSA-N 466.629 0.030 0 1 JCAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@H](CCN3C3CCN(C)CC3)N2C)CC1 2356811048 BDOWQTNYOUWPOW-URVUXULASA-N 463.623 0.146 0 1 JCAF O=C(CN1CCSC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)O[C@@H]1O 14191020 ACBRLWQCKVTJGC-HOIFWPIMSA-N 457.508 0.264 0 1 JCAF CC(=O)O[C@@H]1[C@H](O)CO[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc23)[C@@H]1O 14645084 GCVSUIXSUGPZMN-RQURYBOKSA-N 476.390 0.671 0 1 JCAF biogenic Nc1nc(NCCc2ccc(Cl)cc2Cl)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49017563 UWQCWDHWRGYPLL-GDLHICMESA-N 455.302 0.981 0 1 JCAF CC(=O)O[C@H]1[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O[C@@H](CO)[C@@H](O)[C@@H]1O 59730587 VTAJPRWLLGFCBK-DQDVOQSUSA-N 474.418 0.663 0 1 JCAF O=C1NN[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)[C@@H]2CCCC[C@H]12 207314008 DFOVEAJQSWSEBJ-UWVAXJGDSA-N 478.571 0.490 0 1 JCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O 12405934 FWDWPUJVQOUKPJ-MOROJQBDSA-N 461.866 0.879 0 1 JCAF COc1cc(O)c2c(=O)c(O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)oc2c1 14813695 SNMLMRSAAZURSB-MIQYICBFSA-N 462.407 0.059 0 1 JCAF Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](C[C@H](F)C(=O)O)C(=O)O)cc3F)cnc2n1 26975379 JHCOGKWTRHXZGV-JQWIXIFHSA-N 476.400 0.331 0 1 JCAF CCSc1nc(NC)c2ncn([C@H]3C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O3)c2n1 38156751 DZGOMQYNNHDHEU-HRDYMLBCSA-N 485.352 0.855 0 1 JCAF COc1cc2oc(-c3c(O)cccc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(=O)c2c(O)c1OC 59736930 RAHSMXDAFMQQCL-MGFJKZMCSA-N 492.433 0.067 0 1 JCAF 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COc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 2356416803 GVEZRDBRYNJUDQ-SIXGNSJNSA-N 476.390 0.151 0 1 JCAF CCCN1C[C@@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@](O)([C@H](OC)[C@H]32)[C@]1(OC)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O 2356539069 BCFXOAHOUGINTF-DCFCURCVSA-N 481.630 0.661 0 1 JCAF NC[C@@H](O)CNC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)NC[C@H](O)CN)cc3)o2)cc1 1660291 RQGHIDYFWJEUMR-WOJBJXKFSA-N 452.511 0.712 0 1 JCAF CN(C(=O)CS(=O)(=O)N(C)C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979513 UAKGCWPAZQCGTD-HNNXBMFYSA-N 495.533 0.203 0 1 JCAF O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2ccc(CCO)cc2O)[C@@H](O)[C@H](O)[C@@H]1O 15112295 FAHXBAKHGPIHFO-WGKHJEKJSA-N 462.451 0.076 0 1 JCAF Nc1nc(=O)c2c([nH]1)NC[C@@H](CCOc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 27711913 IWNUAZBCFBMWGB-YPMHNXCESA-N 460.447 0.075 0 1 JCAF CNc1nc(Cl)nc2c1ncn2[C@@H]1CO[C@@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C1 38361447 NOPLFWLKJAVVPL-RNJXMRFFSA-N 473.703 0.439 0 1 JCAF N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O 96909257 DWLNJCVDVXBQJY-OALUTQOASA-N 454.531 0.757 0 1 JCAF O=C1O[C@@H](CCCOC(=O)c2cccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)c2ccccc21 238777351 LZJUXPZOAMNNQD-DJHKSMFZSA-N 490.461 0.420 0 1 JCAF O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356386605 PVPDIJGSCANSAG-HFRKGGPVSA-N 476.522 0.808 0 1 JCAF COc1cc(O)c(C(=O)CCc2ccc(O)cc2)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356439197 IEXIUZSNKNXTJS-OQEHDIDLSA-N 450.440 0.101 0 1 JCAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356549360 ZMRIMMXNFYKMKN-ARJDNAIPSA-N 496.641 0.792 0 1 JCAF O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12 12153857 LPGWQGDUKIPAME-OGTTUJNZSA-N 484.505 0.424 0 1 JCAF endogenous,in-man COc1ccccc1N1CCN(CCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1 13560944 QBQLALHPBJWYAP-UHFFFAOYSA-N 464.530 0.523 0 1 JCAF Nc1nc(N)c2nc(-c3cccc(OC[C@H](O)CO)c3)c(-c3cccc(OC[C@@H](O)CO)c3)nc2n1 28711106 YSCIYDATXPXTPF-CVEARBPZSA-N 494.508 0.382 0 1 JCAF O=C(CS(=O)(=O)c1ccccc1)N[C@@H]1CCN2C(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@@H]2C1 36355633 TUTUMESIYHRSBU-AHRSYUTCSA-N 471.535 0.383 0 1 JCAF biogenic CCCOCCn1c(=O)nc(N2CCN(CCO)CC2)c2nnc(-c3ccc(OC)nc3)cc21 73167102 OTIOONZQDKPXKA-UHFFFAOYSA-N 469.546 0.798 0 1 JCAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCN(CCN)CCO)cs1 82074277 DXMBJHVINYDAFE-GOSISDBHSA-N 464.588 0.817 0 1 JCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O 95555142 JXJWGLKBXSFYNE-NVQRDWNXSA-N 465.580 0.783 0 1 JCAF O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO 95676090 ULTMRAJJWBMPBO-HHXXYDBFSA-N 456.490 0.833 0 1 JCAF CCOCC[C@]1(Oc2ccc(Oc3ccc([C@@H]4NC=NN4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 101035049 YTQZUTBYXGOMDQ-JXHRLWIKSA-N 467.482 0.711 0 1 JCAF COc1c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O 238738741 FQKGNOGAGLOTLV-LFXZADKFSA-N 462.407 0.059 0 1 JCAF Nc1nc(=O)n([C@H]2C[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)C2)cc1F 253806638 NSOCMIDUSVTFEC-OLQVQODUSA-N 453.149 0.259 0 1 JCAF CCN1C[C@@]2(C)CC[C@@H](OC)[C@@]34[C@H]2[C@H](O)[C@]2(OCO[C@]25C[C@@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@@H]2O)[C@@H]14 299845816 IHIZUKZPJAEJDO-SIKOHODRSA-N 451.560 0.125 0 1 JCAF CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4(C)[C@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@@H]12 2356587577 PSAAIBNOXSRLIM-ZVINNOIWSA-N 490.549 0.904 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c3o2)cc1 2356595641 ONIXIIXCXSMDPT-WCDSQHRASA-N 476.434 0.362 0 1 JCAF CCOC(=O)Cn1cc(CN2[C@H](C(=O)OC)CN(Cc3ccccc3)CCS2(=O)=O)nn1 96019736 XLECNFIZDHXOBQ-SFHVURJKSA-N 465.532 0.030 0 3 JCAF CN(C)c1ncnc2c1ncn2CCCCCCOC(=O)N[C@@H](CCCNC(=N)N)C(=O)O 26730128 PMULKOUCXOZSCT-AWEZNQCLSA-N 463.543 0.895 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O 202075038 AKENCGNASJPQNR-PIZJUBQLSA-N 490.417 0.326 0 1 JCAF endogenous,in-man O=C1[C@@H]2Cc3nc[nH]c3[C@](CN3CCNCC3)(c3ccccc3Cl)N2C(=O)[C@@H]2CCCN12 963214623 KMTHRPONWKVNES-YDHSSHFGSA-N 454.962 0.970 0 1 JCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O)Nc1cccc(Cl)c1 2356288447 DPTVFELUDHEANY-VYDRJQSISA-N 487.962 0.394 0 1 JCAF COc1ccc(NC(=O)NC[C@@H]2O[C@@H]3C[C@H](CC(=O)NCc4nccn4C)O[C@H]3[C@H]2O)cc1 2356309798 NTMOUMVJOLPLEW-JPDLMGPVSA-N 459.503 0.543 0 1 JCAF COC(=O)[C@@H]1CCCN1C(=O)C1=C[C@H](NC(=O)c2cc(OC)ccc2Br)[C@H](O)[C@H](O)C1 2356445098 UWVUUZCGKZDKTK-FJIDUMEYSA-N 497.342 0.772 0 1 JCAF CC1(C)C(=O)[C@H](O)C[C@@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 2356561363 ACDWTWHJUYGFKM-QJTRZVGASA-N 498.613 0.117 0 1 JCAF CCN1C[C@@]2(OC)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 2356700651 DISKZRIPZVRJOX-MBSNUQEXSA-N 453.576 0.023 0 1 JCAF CC[C@H](C)[C@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(N)=O)C[C@@H]2CC[C@@H](O)C[C@@H]21 2356784651 PLXQHTVVRXKTTM-YPEJTZOTSA-N 461.559 0.442 0 1 JCAF COc1ccc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(N5CCN(CCO)CC5)ncnc43)C2)cc1 61903991 LFMUQJMBYDEDOW-LEWJYISDSA-N 483.573 0.341 0 3 JCAF CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]12 13829900 FWUDIBZZCRFVDH-QPCUURQASA-N 470.498 0.786 0 1 JCAF COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)c(O)c1OC 14758946 LQEMSOXERJRDFG-RTRNUXGRSA-N 476.434 0.362 0 1 JCAF CC(=O)OC[C@H]1O[C@H](SC2=NC(=O)CS2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17260931 VBCOZGGZAXMRCW-NZBFACKJSA-N 463.486 0.432 0 1 JCAF COc1ccc([C@@H]2CCc3c(cc(O)cc3O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O2)cc1OC 59727903 ZNWIOJJMPZWSQO-YLNGCJIZSA-N 464.467 0.654 0 1 JCAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCCCN1CCOCC1 95678284 WGFFUWNETOGMCB-WFXMLNOXSA-N 478.546 0.674 0 1 JCAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)C2CC2)[C@@H](C(=O)NCCc2cn(C)cn2)[C@@H]1CO 95878996 UVHANFGPXYSGJK-FECMOXJGSA-N 465.554 0.874 0 1 JCAF Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)O[C@H](c1ccc(O)cc1)CC2=O 169636436 WBNRHHBGMFXQKL-JTLJHYQKSA-N 462.451 0.600 0 1 JCAF CCCCC[C@H](C[C@@H](O)CCc1ccc(O)c(OC)c1)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257445134 IJSYHUFAWPXPKA-KGLUZGBASA-N 458.548 0.850 0 1 JCAF endogenous,in-man CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963225423 UPNRTARNLFKJNB-GSMBZTCWSA-N 473.530 0.935 0 1 JCAF CS(=O)(=O)N[C@H]1CCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857567256 HJYSQORNBGTBRJ-AWEZNQCLSA-N 490.615 0.521 0 1 JCAF COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)cc1OC 2356376250 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COC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O 2356393182 CDEBNYWRNCBRBK-DAIWTFCYSA-N 462.407 0.410 0 1 JCAF COC(=O)[C@H]1O[C@H](Oc2cc3c(c(O)c2OC)C(=O)C[C@H](c2ccccc2)O3)[C@@H](O)[C@H](O)[C@H]1O 2356552283 LBZIUNBOFOPEBU-WZNYTQBHSA-N 476.434 0.467 0 1 JCAF O=C(N[C@@H]1C[C@@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(C4=CC=C[CH]N4)CC3)N2C1)c1cccc(F)c1 2356839118 XMQGQGMVUYQLJI-YPAWHYETSA-N 495.579 0.584 0 1 JCAF COc1cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2coc3cc(O)c(OC)cc3c2=O)cc1O 14645917 RQLOWOYMKFVTBB-QZUCXDRTSA-N 492.433 0.067 0 1 JCAF endogenous,in-man CC(C)NC(=O)N1CCN(C(=O)C2CCNCC2)C[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(N)=O 25428001 UIVWWPNNFSQRJY-WOJBJXKFSA-N 478.638 0.557 0 1 JCAF biogenic COC(=O)[C@H](C)NC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)N1CCOCC1 25429165 BBHMEKULLNVULB-LPHOPBHVSA-N 475.546 0.009 0 1 JCAF biogenic COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2ccccn2)N(CCOCCO)[C@@H]1c1ccccn1 28970745 ASRYRKNQKDQFPJ-JVSBHGNQSA-N 457.483 0.731 0 1 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455.592 0.150 0 1 JCAF CS(=O)(=O)c1ccc([C@@H]2NO[C@@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1 39057183 PTAHVQJZNFGPHN-DKJBZYCGSA-N 458.531 0.992 0 1 JCAF in-vitro COc1cc(-c2coc3c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(O)cc(O)c3c2=O)ccc1O 59728811 GSFDOOHGKOHDEL-FHMCXGAKSA-N 462.407 0.100 0 1 JCAF COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1O 85509071 HFODKTZIQVSGJO-YWPLBBIESA-N 492.433 0.067 0 1 JCAF biogenic,in-vitro Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C 95818449 VEWOEMHTGDJGFP-ZRGWGRIASA-N 498.606 0.728 0 1 JCAF COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2F)O1 95887500 ZIIKQONHXRNGRF-MXSMSXNCSA-N 460.524 0.276 0 1 JCAF CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 169320018 DAOJZAXLOKDWKQ-ZDUSSCGKSA-N 469.462 0.660 0 1 JCAF CN1CCO[P@]1(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O 169325559 AFWGRKKHYTUCCB-JHOJYVECSA-N 452.198 0.637 0 1 JCAF COc1ccc2c(c1O)-c1c(cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c1OC)CC2 2356379707 GBELCHPDFBQBDG-OFWOVDFZSA-N 464.467 0.362 0 1 JCAF COc1ccc(C(=O)OC[C@@H]2O[C@@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc1OC 2356379960 MHZORPJMLWNBPC-FJABWJPASA-N 492.433 0.681 0 1 JCAF COc1cc2oc(C)cc(=O)c2c(O)c1CC=C(C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356474054 APIUPIUHUJUJME-DSTKQXLTSA-N 452.456 0.121 0 1 JCAF COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H](OC)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 2356498422 WFOFYMMSGCPQBC-VQYHNWKHSA-N 490.417 0.805 0 1 JCAF COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3c(OC)cc(O)cc3OC)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356583130 KIUACJLRHARMJS-CMXRIWHBSA-N 482.438 0.167 0 1 JCAF O=C(O)[C@H](O)CCCCCCCCCCCC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356754253 PYQPHFFDDTTXLX-IGDPVYPXSA-N 466.568 0.291 0 1 JCAF COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccs2)CCN1C(=O)[C@H]1CCCN1)C(C)C 3838517 XZFYOKOGUOPHOX-ZNWBIBPKSA-N 478.615 0.832 0 1 JCAF biogenic CN1CCN(NC(=S)SCN2C(=O)CC[C@@H](N3C(=O)c4ccccc4C3=O)C2=O)CC1 40863646 UZPLUMYTGBWKIV-OAHLLOKOSA-N 461.569 0.528 0 1 JCAF COc1cc(/C=C(\CC(C)C)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O 85595409 WPFZSRHPAKBAAT-HVOHEZAKSA-N 465.499 0.725 0 1 JCAF biogenic,in-vitro COc1c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2c1=O 238774751 FQKGNOGAGLOTLV-PNDJQDPPSA-N 462.407 0.059 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O 238781299 UBYBUBCQFHNFFW-PDGCLVIYSA-N 474.462 0.898 0 1 JCAF CN1[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ncc[nH]1 2356298256 FWUOXXWMAKFPLM-PWHSHALESA-N 466.590 0.307 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356426200 ZEKXCIHGJAZTEW-BEARUUAKSA-N 490.417 0.454 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O 2356721149 VXDMNDDYZSDEEQ-JUKCURPGSA-N 462.407 0.164 0 1 JCAF O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20729471 YGQNIXAHDVFZDM-UHFFFAOYSA-N 480.587 0.349 0 3 JCAF Cc1nn([C@@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)cc1Cl 13144726 FTBJSGFGEYXEHS-AVZKPZGTSA-N 498.978 0.460 0 1 JCAF NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O 13491439 ITQNWOLLNYNACX-KSZLIROESA-N 480.562 0.034 0 1 JCAF CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O 13605032 SOEJFPRFUJUHDW-QITLCBANSA-N 450.492 0.705 0 1 JCAF COc1ccc(C(=O)N[C@@H]2C(=O)NCC(=O)N[C@H](Cc3ccc(O)cc3)[C@H](O)CC(=O)O[C@@H]2C)cc1 14588210 BTCSAJYXUASTSJ-QHGLLYDTSA-N 499.520 0.039 0 1 JCAF biogenic O=C(N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)Cc4cccs4)[C@H]3C(=O)N2C1)c1ccccc1 25172081 KUYVGHWAMUCGKS-MJKGWSOKSA-N 452.536 0.789 0 1 JCAF biogenic C[C@@H]1CN1c1ncnc2c1ncn2CCCCCOC(=O)N[C@H](CCCNC(=N)N)C(=O)O 26733464 UXGKRWZBIXBSKP-OCWCURHESA-N 461.527 0.648 0 1 JCAF CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C(=O)N2[C@H](C(=O)O)[C@H]2C(=O)O)C1 40564590 KVWPVNRARBTANY-XGUBFFRZSA-N 455.508 0.913 0 1 JCAF Nc1nc(N)c2c(n1)CC[C@@H]1C[C@H](c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 253712115 YRTSOTRVDLVFBA-UMVBOHGHSA-N 468.470 0.524 0 1 JCAF C[C@@H](CC(=O)O)OC(=O)c1c(O)cc(O)cc1C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](O)CO 2356720195 SWKSTCJDEZFJJE-OQMKEHIESA-N 486.470 0.657 0 1 JCAF COc1ccccc1N1CCN(CCCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1 13678553 OXXJTMSOGHZYGE-UHFFFAOYSA-N 493.568 0.658 0 1 JCAF CC(C)=CC(=O)NCCC[C@H](NC(=O)[C@@H]1[C@H](NC(=O)NC(C)C)CCN1C(=O)C=C(C)C)C(N)=O 25174104 QOJVLJJHEVIORC-LQWHRVPQSA-N 492.621 0.462 0 1 JCAF biogenic Cn1cc(NC=O)cc1C(=O)Nc1cc(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)n(C)c1 26001164 VZCUWDQIZXQLQH-UHFFFAOYSA-N 467.490 0.820 0 1 JCAF COc1ccccc1N1CCN(CCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1 26640878 YGPJDNYAUYRZEW-UHFFFAOYSA-N 479.541 0.268 0 1 JCAF O=C(CN1CCC[C@@H](CCC2CCNCC2)C1=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O 29568244 XOBFRYRGVGQXQH-ICSRJNTNSA-N 494.614 0.553 0 1 JCAF N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 95563865 RERFEVZFDKAIPE-ICSRWYNCSA-N 450.543 0.661 0 1 JCAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4ccc(O)c(C(=O)O)c4)nc23)N1 205048331 QJTBNTATNUDHKO-MLPAPPSSSA-N 450.415 0.895 0 1 JCAF 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]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14 255211493 FYNCELMSVIDJLX-QFRJKLJZSA-N 481.630 0.925 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc(O)c1OC 263638823 XIRXXZDOZJGWHI-BYGOBXPBSA-N 492.433 0.067 0 1 JCAF Cc1cc(C)cc(CC(=O)N2CCCN(c3ccc(C(=O)N[C@@H](C(N)=O)[C@H](C)O)cn3)CC2)c1 299845273 XRAIZNGVYDUDDK-FDDCHVKYSA-N 467.570 0.944 0 1 JCAF COc1cc(C)c(C(=O)O[C@@H]2[C@H](CO)O[C@H](Cn3ccc(O)nc3=O)[C@H]2OC(C)=O)c(OC)c1 2356334112 ZTGGVKXNOBHWBN-WOUAJJJCSA-N 478.454 0.192 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2cc(O)cc3oc(=O)cc(-c4ccc(O)cc4)c23)[C@@H](O)[C@H](O)[C@H]1O 2356448964 WBCRDJIBCGCYEI-IDINPZAYSA-N 474.418 0.621 0 1 JCAF COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2occ(-c3cccc(O)c3)c(=O)c2c1O 2356449981 FHFSSMDJUNVMNY-FPOUCMBBSA-N 462.407 0.059 0 1 JCAF CO[C@]12C[C@@H]3[C@H]([C@H](O)[C@H](OC(C)=O)[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@@](C)(O)C1=CC(=O)O2 2356627063 UXOQWMQISLGAQT-CGFYLHOHSA-N 496.553 0.995 0 1 JCAF COc1cccc(NC(=O)N2CCN(C(=O)c3cnccn3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)c1 25433970 GVJTYQIFOKWFTP-PKOBYXMFSA-N 481.513 0.239 0 1 JCAF biogenic CC(=O)Nc1ccsc1C(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1 26294866 AMLUFTPKUZYFEG-WBVHZDCISA-N 491.570 0.886 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)cc3o2)ccc1O 59761401 ABISKBDTONDAOJ-VLDYZJAGSA-N 492.433 0.067 0 1 JCAF NC(=O)c1c(-c2ccc(Br)s2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12 73166630 QMOCSSNMYQMBDT-ONMLKFQLSA-N 470.305 0.215 0 1 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CC1(C)O[C@@H]2[C@@H](Cn3cc(COC(=O)C(=O)c4ccccc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 40895034 GINDBGKWCMJWDX-HUYLIWGRSA-N 497.464 0.172 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 59731856 LYFXRHUNCZZUTQ-KDQFFHPLSA-N 474.418 0.621 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3o2)cc1O 59734881 NSUGQZFWSLTJRI-RZDNYABWSA-N 462.407 0.100 0 1 JCAF COc1c(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3O)oc12 59761633 LPYOOEHZOVSGIO-JMSVCZPOSA-N 476.390 0.151 0 1 JCAF COc1ccc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1 84742296 YUPVNUIHUHNTSY-UHFFFAOYSA-N 487.586 0.714 0 1 JCAF CC1(C)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12 85644575 QPKNHKFLHORCJA-FOXLGDNZSA-N 498.613 0.283 0 1 JCAF biogenic,in-vitro COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)oc12 95919170 OHRJVTNFYFYUPW-IRMPGXFPSA-N 462.407 0.059 0 1 JCAF biogenic,in-vitro Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCCCCC[C@@H]2C[C@@H]2C[C@H](O)CO)c1=O 96902739 AVIPBBAIISGSAW-OKAKVDCISA-N 454.564 0.679 0 1 JCAF CCCC(=O)c1c(NO[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nc(OC)n(C)c1=O 254077182 MIWILUDNKQJDRY-MCNSXXNHSA-N 499.473 0.267 0 1 JCAF CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@]3(C(=O)OC)O[C@@]12[C@@H]1C(=O)N(C)C(=O)[C@@H]13 1772635857 IOHWEINOTIQHHF-VRBMUBMNSA-N 483.477 0.179 0 1 JCAF COc1cc(O)c2c(=O)c(-c3ccc(O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3)coc2c1 2356380800 RICTWLNXKRIFKF-DSTKQXLTSA-N 462.407 0.059 0 1 JCAF C[C@@]12CC[C@@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 2356448646 KMSIYUDVKRWRNG-UTRLZBCVSA-N 494.581 0.402 0 1 JCAF C[C@H]1CC[C@]2(C)C(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=CCC[C@@H]2[C@]1(C)CCC(=CCO)CO 2356588209 LSHAKRWABGHINZ-WQUZRGQXSA-N 498.613 0.800 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O 2356788212 WOWQBWNVGFBXQH-GXXRTGENSA-N 476.434 0.554 0 1 JCAF CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc(C(=O)O)cc1 16036375 JEXPIHWYYKKCSI-OKZBNKHCSA-N 453.400 0.682 0 1 JCAF biogenic COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)C1CCCCC1 25421894 UNDOLKFGOKEKCX-OALUTQOASA-N 480.587 0.335 0 1 JCAF biogenic CN(C)c1ncnc2c1ncn2Cc1cccc(COC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c1 26733103 FZIVRAKXVBZRQD-INIZCTEOSA-N 483.533 0.883 0 1 JCAF CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O 27883777 ZMHWWIZQCAPMQI-BXWFABGCSA-N 465.572 0.756 0 1 JCAF CS(=O)(=O)c1ccc([C@@H]2NO[C@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1 39057185 PTAHVQJZNFGPHN-SCYLSFHTSA-N 458.531 0.992 0 1 JCAF in-vitro Nc1ncnc2c1nc(SCCCc1ccccc1)n2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 40639931 JMJDJKRUMCJTKC-KDQZPGIASA-N 497.470 0.862 0 1 JCAF C[n+]1cccc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)c1 40810707 XWQXZAWCCMBSNF-QTEQDKRBSA-O 497.597 0.574 0 1 JCAF Cn1nccc1-c1ccc2sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc2c1 145530398 XGWJWHGABKQDFY-CQSZACIVSA-N 457.559 0.187 0 1 JCAF CCNC(=O)c1cccc(CNC(=O)[C@@H]2CN(C[C@@H]3NC(=O)[C@H]4CCCC[C@H]4N3)CCO2)c1 618012536 OSQHDPODEQDYNT-WOZUAGRISA-N 457.575 0.358 0 1 JCAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O 2356305098 NEAWXAXVQDDFJL-BPTCXLADSA-N 478.406 0.084 0 1 JCAF C[C@H]1N[C@@H](CCCCCCCCC[C@H](CC(=O)O)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H]1O 2356578486 TYCHJCWFXCTGEJ-LHIWFLTNSA-N 491.622 0.659 0 1 JCAF NCCCC[C@H](N)C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 9131786 HAHCKFNWUCTJDY-PXAZEXFGSA-N 460.510 0.720 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2ccc(C=O)cc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 13601614 VXYDWKUAOQVOOL-MJCUULBUSA-N 468.411 0.667 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)c3o2)ccc1O 14645287 XXUHDKDDHQURGH-VTCZHREGSA-N 492.433 0.067 0 1 JCAF endogenous,in-man N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@@H]12)c1ccc2c(c1)CCO2 27330789 VBTSWKSDPOGNAS-KHYOSLBOSA-N 488.551 0.270 0 1 JCAF O[C@@H]1[C@@H](COC(=S)NC2CCCCC2)O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 27626768 CSESPDVPHOWLJZ-NXDVGTENSA-N 478.575 0.870 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 59761379 YFZSQPRYLBGYKE-WORYTRMDSA-N 492.433 0.067 0 1 JCAF CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21 64645785 RTGVNCIYZFWLTP-LDTOTXGLSA-N 457.575 0.529 0 1 JCAF C[C@@H](O)[C@H](NC(=O)c1cc2c([nH]c3ccc(O)cc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O 95587037 HYBYPROKTWYUIQ-PEECDGGASA-N 498.492 0.994 0 1 JCAF CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@H]1[C@](O)([C@H](O)[C@@H]32)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 255224671 KXSCHOKUZKMFLX-JOPURWDVSA-N 465.587 0.561 0 1 JCAF C[C@@]1(C(=O)N2CC[C@](C)(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)CCN1 1772605142 JRUWNGFGYPMHDB-ZEQRLZLVSA-N 479.589 0.458 0 1 JCAF C[C@H](C(=O)O)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772616445 YJPZPAPLUFGGEA-PSLXWICFSA-N 482.545 0.427 0 1 JCAF COc1cc([C@@H]2Cc3cccc(O)c3C(=O)O2)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356809898 ATZBXNORGHUKLL-ASGTTYCCSA-N 478.450 0.042 0 1 JCAF CN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc(C(=O)O)cc3)C[C@@H](CO)O2)CC1 61904376 VGACOALCNKBPAG-RBUKOAKNSA-N 467.530 0.668 0 3 JCAF NCC[C@@H](NC(=O)c1ccc(-c2cccc(NC(=O)c3nncs3)c2)o1)C(=O)N1CCNCC1 28375747 LEZGECTUNGUHQF-MRXNPFEDSA-N 483.554 0.929 0 1 JCAF Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 49067784 FAGBMJWRFRHMCM-CGEWXTDFSA-N 489.834 0.942 0 1 JCAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@H]2OC(C)(C)O[C@@H]12 58678080 CJPVSRAEXDSNMA-DEEHTKSCSA-N 481.506 0.737 0 1 JCAF COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)cc1 59732985 XJQKYCNSLNPXDD-SFCROBRZSA-N 462.407 0.059 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc(OC)c1O 59735519 JGXFMIJHKASCIZ-STWBTBNKSA-N 492.433 0.067 0 1 JCAF CCOP(=O)(OCC)[C@@H](O)CCn1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)nn1 103279777 IEEIRPWCEIBOQX-CYBMUJFWSA-N 455.412 0.048 0 1 JCAF C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](O)(CC[C@H]21)C3 169335060 NBRNBVSPGGPQRP-KAUMLCKOSA-N 484.586 0.784 0 1 JCAF O=C(O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]3C[C@@H](C[C@@H]12)C(c1ccccc1)=CO3 2356346478 SCTDPJFVWAWKPB-YKTNUYKPSA-N 476.478 0.210 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](OC(C)=O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356396708 UFFCVJORVGEQDD-SQDZQZBLSA-N 488.445 0.924 0 1 JCAF CC(=O)OC[C@H]1O[C@H](OC(C)(C)[C@@H]2Cc3cc4ccc(=O)oc4cc3O2)[C@@H](O)[C@H](O)[C@H]1O 2356657805 URRBAJAJJJDAGE-KGNSMVPNSA-N 450.440 0.262 0 1 JCAF CC(C)=CCc1cc([C@@H](O)C(=O)O)c(CC=C(C)C)c(O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356680140 WWPFPQZQPCDPTQ-KSJSWIFDSA-N 482.526 0.706 0 1 JCAF O=C(N[C@@H]1C[C@@H]2C(=O)NC[C@H](CCC(=O)N3CCN(C4=CC=C[CH]N4)CC3)N2C1)c1ccccc1 2356861802 ARFOHXHSBRFLBK-BHIFYINESA-N 477.589 0.445 0 1 JCAF COc1ccccc1N1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1 26642934 OZAXJINUJRJQJM-UHFFFAOYSA-N 467.574 0.865 0 1 JCAF CCOC(=O)C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N[C@H](CC)COC)C1 82201021 WOXVSJGEPQPUNS-OAHLLOKOSA-N 487.557 0.981 0 1 JCAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95848270 GRHNBKJIURRPED-PMUMKWKESA-N 451.549 0.660 0 1 JCAF CC(=O)O[C@@H]1[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O[C@@H](CO)[C@H](O)[C@H]1O 238732158 VTAJPRWLLGFCBK-SKVIEZSMSA-N 474.418 0.663 0 1 JCAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963221412 XSYPBQSFPAPOCM-DFFLPILJSA-N 482.884 0.894 0 1 JCAF COc1ccccc1CC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@H]3C(=O)N2C1 2356304540 OIQNMQBAWUYDPX-JPAWQOSXSA-N 468.554 0.613 0 1 JCAF COC(=O)[C@]12C=CCN3CC[C@]4(c5ccc(OC)c6oc(=O)n(c56)[C@](O)(C(=O)OC)[C@@H]4CC1)[C@H]32 2356840429 MQPRPOARPYYCEN-NMLFPHOESA-N 470.478 0.886 0 1 JCAF Cc1ccc(Cn2cc(CN3C[C@@H](N4CCN(C5CCN(C)CC5)CC4)CS3(=O)=O)nn2)cc1 96020919 DREURBQBZLJENC-XMMPIXPASA-N 487.674 0.861 0 3 JCAF CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C 58497858 JPHRUHASJNNYHD-ZNFSNMQZSA-N 491.633 0.931 0 1 JCAF CO[C@@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(S(C)(=O)=O)C[C@H]1C 95691351 JZZOEAQFGXAXSL-QWQRMKEZSA-N 477.605 0.824 0 1 JCAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 95887773 QICYWJCDSALLPT-LMVRJCEZSA-N 490.557 0.721 0 1 JCAF C[C@H](O)[C@@H]1CC[C@H](CCCCCCCCC[C@H](CC(=O)O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1 95913752 FRFNBNWFTRGFNL-CWUQZJOTSA-N 491.622 0.659 0 1 JCAF biogenic,in-vitro C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)CC 100142655 VOGACUDSELLWLB-VCZGHVABSA-N 453.543 0.874 0 1 JCAF Cc1c([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)cn4)C[C@H]3CO2)ccc(F)c1C#N 217668626 YVSAVQPOWYNDSF-OXJNMPFZSA-N 463.477 0.598 0 1 JCAF CCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCCc3ccccc3)O[C@@H](C(=O)O)[C@](O)(C(=O)O)[C@@]1(C(=O)O)O2 253642516 ZYHSEZCWOZQAHK-YPUZVZOQSA-N 496.465 0.321 0 1 JCAF CS(=O)(=O)NC[C@@H]1OC[C@@H](N(Cc2ccc(C(=O)O)cc2)Cc2ccc(C(=O)O)cc2)[C@H]1O 2356361870 AAZCLCFQACTXPY-HSALFYBXSA-N 478.523 0.763 0 1 JCAF NC(=O)C1CCN(C(=O)[C@@H]2C[C@H](O)[C@H](O)[C@H]3NC(=S)N(c4cccc5ccccc45)[C@H]32)CC1 2356505018 NYASAROJYOSPKN-GVVDHYSOSA-N 468.579 0.737 0 1 JCAF COc1cc([C@@H]2[C@H]3C(=O)[C@@]4(O)OC[C@H]2[C@H]4C=C3[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O 2356607596 MZBGBHVFCYCYLX-MWQUPFICSA-N 482.441 0.991 0 1 JCAF O=C(O)CCCC(=O)N1CCN(C(=O)NC2CCCCC2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1 5415657 AMMFWRYDRPCAJI-DLBZAZTESA-N 465.551 0.191 0 1 JCAF biogenic C[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 49034288 FTQQPQMBDCRSHP-NRNITRERSA-N 457.458 0.978 0 1 JCAF COc1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cn1 144229316 KQGXNWQHCWRXJQ-MRXNPFEDSA-N 484.581 0.857 0 1 JCAF COC(=O)[C@H](CSCC(C)C)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 253673028 OXZYWCJVLTXOAW-XSLAGTTESA-N 481.619 0.659 0 1 JCAF CCNC(=O)N1CC[C@@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772599607 SHFMQRIWVQDUNI-JOCHJYFZSA-N 453.551 0.909 0 1 JCAF N=c1nnn(CC(=O)N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)[nH]1 1857592266 HVAVRGPBXMBFRO-SECBINFHSA-N 490.883 0.621 0 1 JCAF NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccnc3)C2)cc1 6578214 LCASJHKOVPRWNP-INIZCTEOSA-N 452.558 0.489 0 3 JCAF aggregator NCCCNCCCCNCCCNCCCN(O)CCCNC(=O)c1cc(O)ccc1O 13308998 QBHKCXPTYJQDLE-UHFFFAOYSA-N 468.643 0.587 0 1 JCAF biogenic CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)O[C@H]1O 13977350 GGAMPJOZFRKVQR-QSLMVLCRSA-N 480.949 0.808 0 1 JCAF O=C1[C@@H]2[C@@H]3CS(=O)(=O)C[C@@H]3[C@@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 29203727 GKWVTDIQUDJZFN-GEEKYZPCSA-N 467.979 0.308 0 1 JCAF CCOc1ccc([C@H](O)c2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 117045467 XLJINMDXOSTAIJ-BPIQYHPVSA-N 452.887 0.847 0 1 JCAF COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)C[C@@H]1O 299804837 HFEXLDAKJKRVGR-VGWMRTNUSA-N 487.377 0.227 0 1 JCAF N=c1c(I)c[nH]cc1[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963223457 QMLCRTQQAHVNPT-SLEUVZQESA-N 464.267 0.669 0 1 JCAF Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N(C)C)C[C@@H]3C(=O)NCCN(C)C)cc2c1 1911579846 SAAQULZVCGXAGU-HKUYNNGSSA-N 478.619 0.381 0 1 JCAF COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)COc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61947160 YANRFIZTILVETK-INGGGZDUSA-N 479.533 0.881 0 3 JCAF Cc1c(CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn2)cnc2nc(N)nc(N)c12 27298738 WKWWHAPDXDZRNP-AWEZNQCLSA-N 453.459 0.726 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)c3o2)cc1 59761874 IODWNLNKJMYBJL-PLEHDOCCSA-N 490.417 0.454 0 1 JCAF CN1CCN(C(=O)N2CCC(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)CC2)CC1 64511906 XUGUDFCFRSMZSF-UHFFFAOYSA-N 452.563 0.923 0 1 JCAF CCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCCc3ccccc3)O[C@@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2 194877030 ZYHSEZCWOZQAHK-BUTQMDNJSA-N 496.465 0.321 0 1 JCAF C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2cc(O)ccc2O)[C@H](O)[C@H](O)[C@H]1O 238745997 HJKADAQFQPEFAK-OOHAXVOVSA-N 450.396 0.038 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cccc(O)c2[nH]1 587220792 DNLZWUYHIFHRDF-IGCXYCKISA-N 460.535 0.762 0 1 JCAF O=C1CSc2ccc(CNC3CCN(C[C@@H]4CCN5C(=O)C=C[C@H]6N=CC(=O)N4[C@@H]65)CC3)nc2N1 1772613790 VFNOPFALWKILSZ-RHGYRFJNSA-N 495.609 0.458 0 1 JCAF CS[C@]12C[C@@H]3C(=O)CC[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3C(=O)CC[C@@H](O)[C@H]3N1C2=O 2356465748 FZVZQZDYZWKKHU-GAQFAWLMSA-N 454.570 0.000 0 1 JCAF Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](Nc3ccc(Cl)c[n+]3C)[C@@H]2SC1 27524334 CMMDRQLZUSYNOL-RISCZKNCSA-O 454.945 0.515 0 1 JCAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 95571885 CZRGIAKERGAHBR-UHFFFAOYSA-N 450.561 0.204 0 1 JCAF O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC3CCOCC3)c2)c(=O)[nH]1 116101134 OAIWOYRKGHZREC-UHFFFAOYSA-N 453.517 0.578 0 1 JCAF CC(=O)OCC1=C2[C@@H](OC(=O)/C=C(/C)COC(C)=O)C[C@H](C)C(=O)C[C@H](O)[C@@]3(C)O[C@@H]3[C@H]2OC1=O 238764703 NPOYUUHKBYTNAL-IAOCEVEXSA-N 494.493 0.710 0 1 JCAF COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 238771948 LDAMBCHZYBPAPF-LNNZMUSMSA-N 476.434 0.362 0 1 JCAF CC(C)[C@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@H]2[C@]3(C)C[C@@]4(O)O[C@@]5([C@H](O)[C@H](C)CC[C@]35O)[C@]2(O)[C@@]41C 299811935 FYWUNSPTCXGPQG-YBRQGYLSSA-N 477.554 0.698 0 1 JCAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)c1ccccc1C(=O)C(O)(O)C2(O)O 963187458 USJCNZBNYZQLCT-YOEHRIQHSA-N 473.787 0.759 0 1 JCAF O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2I)[C@H]1O)c1ccccc1 1857578099 UNOHZWUUITVNRK-HLIPFELVSA-N 496.301 0.942 0 1 JCAF CC(=O)O[C@@H]1[C@@H](O[C@]23C=C(C)C4(CC4)[C@@](C)(O)[C@H]2C(=O)C(C)(C)C3)O[C@H](CO)[C@H](O)[C@H]1O 2356429367 RYLFQOVBQSESBN-JAWAHBCWSA-N 454.516 0.219 0 1 JCAF CO[C@]12C[C@@H]3[C@H]([C@H](O)[C@H](OC(C)=O)[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2 2356627066 UXOQWMQISLGAQT-ZVJWVXNLSA-N 496.553 0.995 0 1 JCAF N[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc(O)cc1 11616774 UOCJDOLVGGIYIQ-IGCXYCKISA-N 462.513 0.041 0 1 JCAF O[C@@H]1[C@@H](COC(=S)NC2CCCC2)O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@@H]1O 13589091 YRUUGLUKUAGYBH-BYMDKACISA-N 464.548 0.480 0 1 JCAF OCCCNc1nc(NCc2cccc3ccccc23)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 13834830 RCZYKWCAJBCZMI-ZDXOVATRSA-N 480.525 0.997 0 1 JCAF O=S(=O)(O)O[C@@H]1[C@H](O)[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@H](CO)[C@H]1O 15112567 GRCHJRYXBWXDQI-OWFAIBTRSA-N 470.452 0.274 0 1 JCAF endogenous,in-man CSCC(=O)N[C@@H]1CCN(C(=O)CCC(=O)O)[C@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 25201894 XHCROKXTSPKRHY-IKGGRYGDSA-N 484.619 0.631 0 1 JCAF biogenic N=C(N)N1CCC(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)CC1 27848695 VVFLUHKCTNQCLU-FQEVSTJZSA-N 491.614 0.846 0 1 JCAF COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(C(C)C)n1)NC(=O)OC(C)(C)C 45302895 MRUDTQRRRYFECM-GJZGRUSLSA-N 467.571 0.890 0 1 JCAF COc1cc(O)c2c(=O)cc(-c3c(O)cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1 59729895 OPGQTTVBIMRHFD-RECXWPGBSA-N 462.407 0.059 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)c3o2)ccc1O 59762045 XXUHDKDDHQURGH-XBWIQFQOSA-N 492.433 0.067 0 1 JCAF O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO 95676092 ULTMRAJJWBMPBO-SZVBFZGTSA-N 456.490 0.833 0 1 JCAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1S(C)(=O)=O 95797956 WZSWKMGCOJRYRA-SGLNWRHMSA-N 475.567 0.973 0 1 JCAF CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(-c5cncnc5)c4=O)[C@H]3N2CC2CC2)CC1 95881475 NKEKVCULWNFMKR-YXPKMTABSA-N 464.570 0.453 0 1 JCAF CCOC(=O)N1CCN(C(=O)[C@H](CCC(N)=O)NC(=O)c2cc(OC)c3ccccc3n2)CC1 143777649 QPTHAHKKNCUEMU-KRWDZBQOSA-N 471.514 0.908 0 1 JCAF C[C@@H]1N[C@H](N2CCOCC2)NC(=O)[C@H]1CCC(=O)N1CCC[C@H]1C(=O)Nc1nccs1 618015309 IOGWJDTWCYHAEE-XLPNERPQSA-N 450.565 0.193 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(S(C)(=O)=O)C1 1772592778 ROYQBLPXACEGTQ-FQEVSTJZSA-N 460.564 0.139 0 1 JCAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cn(CC(C)(CO)CO)nn2)[C@H]1NC(C)=O 1857575308 TXDLTRZYBLLQBI-XUVXKRRUSA-N 467.567 0.220 0 1 JCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@H]1O)Nc1cccc(Cl)c1 2356288446 DPTVFELUDHEANY-SMYFESCOSA-N 487.962 0.394 0 1 JCAF CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2cc(O)c3c(O)c4c(cc3c2)O[C@@H](C)[C@@H](C)C4=O)O[C@@H]1CO 2356684961 ZUEOQSZCLVETOW-YNMFYEQESA-N 450.440 0.684 0 1 JCAF C/C=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 13479006 BPMZCOFGCZGOQT-VDTWVFROSA-N 465.510 0.985 0 3 JCAF CC(=O)OC[C@@H]1O[C@H](N2C(=O)C(=O)c3cc(C)ccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 5836208 SJEUBXMROUBUSK-JAYNOCQUSA-N 491.449 0.607 0 1 JCAF CC1=C(C(=O)N[C@@H](CC(C)C)C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 5923688 ZLJYBKRBVGRTQA-YJPQMCDFSA-N 460.556 0.976 0 1 JCAF C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O 26660847 GHVQIDIORQPTQN-PVIHJJSBSA-N 477.514 0.507 0 1 JCAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(N4CCOCC4)cc3)O2)c(=O)[nH]c1=O 28864546 JCSSJUMKTPJBPW-KSZLIROESA-N 461.544 0.317 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1OC 59735245 AVEXXODEGXXFAT-IUHILOBXSA-N 490.417 0.454 0 1 JCAF COc1ccccc1-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2o1 59761639 OQYSDFZSKXKZQF-WDWGZSCWSA-N 490.417 0.454 0 1 JCAF CC(=O)O[C@@H]1[C@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O 59774243 QIEAJYJXGQAYRU-LFDQFFAPSA-N 478.450 0.368 0 1 JCAF CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NC1(C(N)=O)CCCC1 149766909 HSVMNYHLCGEICV-KRWDZBQOSA-N 495.669 0.583 0 1 JCAF CC(C)[C@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(NO)[C@H]3[C@@]45O[C@@](O)(C[C@]2(C)[C@]4(O)CC[C@@H](C)[C@@H]5O)[C@]31C 253635590 RYSCAAZJTKRCID-AMNDVEGQSA-N 492.569 0.684 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc(OC)c1O 257483367 MJMGQZTXKNKYCG-NNFKMCMOSA-N 462.407 0.706 0 1 JCAF endogenous,in-man COc1nc(=N[C@H]2CC[C@H](NS(=O)(=O)C[C@H]3CCCO3)CC2)[nH]c2[nH]nc(N3CCOCC3)c12 1857551577 XZEDAPIIPQIVDK-BZUAXINKSA-N 495.606 0.442 0 1 JCAF CC=C1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1c(O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cccc14 2356567571 ZSXWWLROIRICMW-IMLUSTDASA-N 470.522 0.649 0 1 JCAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1)Nc1ccc(F)cc1F 2356872556 ATRFRBBNWSMMLH-UYWIDEMCSA-N 464.493 0.356 0 1 JCAF NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCCN)C(=O)O 3873181 YUTZYVTZDVZBJJ-HOJAQTOUSA-N 460.579 0.350 0 1 JCAF in-vitro CC(=O)OC[C@]12C(=O)C[C@](C)(O)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@]1(O)CC[C@H](OC(C)=O)[C@@]21CO1 13457715 SWXQXGCDVLZWRF-NICBSIKTSA-N 492.477 0.753 0 1 JCAF biogenic CSCC[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)O)C(C)C 16025617 SANMFNWDQPDEKK-GDBMZVCRSA-N 450.517 0.153 0 1 JCAF biogenic CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3SCC(=O)N3c3ccccn3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O 45257731 DVBVKVRTKZPNPA-QHDJUILOSA-N 490.494 0.493 0 1 JCAF Nc1nc2c(cnn2CCN2CCC(N3CCOCC3)CC2)c2nn(Cc3ccccc3)c(=O)n12 71330910 JYBJCIIZOGMOTA-UHFFFAOYSA-N 477.573 0.668 0 1 JCAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1 95735797 KCOGFDLBSVUITM-JBYIUTFZSA-N 498.584 0.549 0 1 JCAF CC(C)(C)OC(=O)[C@H]1CCO[P@](=O)(OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)O1 169320462 DHMBXOBDWMYNTF-PVOLTFNCSA-N 466.355 0.596 0 1 JCAF CC(C)Cn1c(SCC(=O)[C@@H]2C(=O)NC(=O)N(C3CC3)[C@@H]2N)nnc1N1CCOCC1 207850875 KAIWKJPLDCLZBL-GJZGRUSLSA-N 451.553 0.047 0 1 JCAF COc1cc(-c2oc3cc(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)ccc1O 238741812 XLQFMBLUUSGXQY-NPQVZWJISA-N 462.407 0.792 0 1 JCAF CC(C)(N)C(=O)N1CC[C@@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772598258 NAPNAGZGKVCYGY-HSZRJFAPSA-N 467.578 0.443 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN([C@@H]2CCNC2=O)C1 1772607563 VBYNGCVRTXWYNY-HXOBKFHXSA-N 465.562 0.068 0 1 JCAF O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(C2CC2)[nH]n1 1911577913 JJDCKCHTXMUVKM-MDKPJZGXSA-N 486.598 0.574 0 1 JCAF COc1ccc(C(=O)N2CC[C@@H]3NC(=O)[C@@H]4C[C@H](NC(=O)Cc5cccs5)CN4C(=O)[C@@H]32)cc1 2356311974 OHNGEWDZIPJLDA-LDBRAYGESA-N 482.562 0.798 0 1 JCAF CC1(C)[C@H]2CCC3=C[C@@](C)([C@H](O)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@H]3[C@@]2(C)CC(=O)[C@@H]1O 2356501393 YFKAYAOLPCDYJT-XICPCLCHSA-N 498.613 0.283 0 1 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CC(=O)O[C@H]1[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@H](C(=O)OCOC(=O)C(C)(C)C)[C@H]1C 26743302 LTGQDGHAEFRNAP-DFYPAZAZSA-N 490.509 0.801 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)cc1O 59734900 ADVFPEKLSDNTRV-WTCRCIIGSA-N 462.407 0.100 0 1 JCAF COP(=O)(OC)O[C@@H]1CCC[C@H]1Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 95552131 FDUIENWUDICKHK-XULTWRPTSA-N 493.841 0.842 0 1 JCAF COC(=O)[C@@H](CSCC(C)C)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 100784759 OXZYWCJVLTXOAW-XWTMOSNGSA-N 481.619 0.659 0 1 JCAF CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cccnc3F)ccc2s1 144002946 KOJRMPQAIJQJQG-AWEZNQCLSA-N 472.545 0.988 0 1 JCAF CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(O)nc3=O)O[C@H]12 253776793 BNTVMMYINBSHJK-ARILJUKYSA-N 454.455 0.659 0 1 JCAF O=S(=O)(NCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc2c(c1)OCCO2 586941596 LDPUQPSFHDNFMB-UHFFFAOYSA-N 494.551 0.834 0 1 JCAF 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CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O 29040321 NFUWRCATIXKGHQ-DIDGMBCJSA-N 470.914 0.826 0 1 JCAF CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CC(=O)N1CCOCC1 36518542 TYGGXTQYDZIYQW-UHFFFAOYSA-N 473.505 0.428 0 1 JCAF CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H]2O[C@H]2OC[C@@](O)([C@@H]3O)[C@@H](O)[C@]24O)C1=O 95911373 HVLLJUVTXKLMKW-DEJBLFPGSA-N 464.555 0.882 0 1 JCAF biogenic,in-vitro COC(=O)c1c(CCC(C)(C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c2ccccc2c1O 238779894 PMTGKELFEYERSY-FHMCXGAKSA-N 466.483 0.565 0 1 JCAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 963031007 GTTYCCCEBSLZLO-GADITZEXSA-N 468.506 0.657 0 1 JCAF O=C1CCc2ccc(cc2)Oc2cc(ccc2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H](O)C1 2356576393 ZCLOSPRRESYYGY-KTVRNTSZSA-N 474.506 0.857 0 1 JCAF COc1cc(O)c2c(=O)cc(-c3c(OC)cccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)oc2c1 2356668427 PJZYAXBUMUMREC-COWRSKPRSA-N 476.434 0.362 0 1 JCAF Nc1ncnc2c1nc(SCc1cc3ccccc3oc1=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 71329798 KKCKYOZWCHCXJL-SCFUHWHPSA-N 457.468 0.419 0 1 JCAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1 95907421 UKAJTZXDZSPPTQ-ZCNNSNEGSA-N 450.536 0.564 0 1 JCAF COc1c(O)cc([C@@H]2CCc3ccc(O)cc3O2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 168121179 IJMWYFHXJWRHQH-NFRZRZOGSA-N 450.440 0.351 0 1 JCAF Cc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CN2)ccc2c1COC2=O 219367339 SDODBDMSHPFEKL-DYESRHJHSA-N 474.525 0.436 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)ccc1O 257452005 JCIFZANQIXZLGH-QFCHGCLKSA-N 476.434 0.403 0 1 JCAF endogenous,in-man C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)CN2CCC2)C1 1772592131 BHQBMDNWBAWQQX-DEOSSOPVSA-N 479.589 0.412 0 1 JCAF CC1=C2C=C3CC[C@H]4[C@@](C)(CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3C[C@H]2OC1=O 2356593605 QDBAGRAEYGIFQC-PSUPAODWSA-N 494.581 0.568 0 1 JCAF CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2cc(O)c3c(O)c4c(cc3c2)O[C@H](C)[C@H](C)C4=O)O[C@@H]1CO 2356684958 ZUEOQSZCLVETOW-CVEZADJKSA-N 450.440 0.684 0 1 JCAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@@H](CCN3Cc3csnn3)N2C)CC1 2356868309 XAFXHCFZRFJEKI-ZHALLVOQSA-N 464.592 0.103 0 1 JCAF CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CCNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 1871820 KCPBTDJBDDCNQE-UONOGXRCSA-N 473.490 0.132 0 1 JCAF biogenic C=CCO[C@@H]1CCN(C(=O)CSCC(=O)O)[C@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)C1 3839749 GKCYFWXPWWQVJB-KURKYZTESA-N 463.556 0.579 0 1 JCAF biogenic Nc1nc(SCCC/C=C/I)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 5733405 DSXPZPGZXGRVAV-BUUGPGLVSA-N 493.327 0.841 0 1 JCAF COCO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5C[C@@H](C(C)(C)C)[C@@]21[C@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O 40585313 OBSYKXQVZZUSPC-RFISJDOASA-N 452.456 0.493 0 1 JCAF CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O 49014529 HZKYELRMGIQCAE-AHXJXLJNSA-N 452.393 0.822 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 59734515 VLYLVFHVHHGXHX-UDGWLPKNSA-N 476.390 0.151 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1O 59735072 XCKMDTYMOHXUHG-YIUJWAEMSA-N 476.390 0.151 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(O)cc3o2)cc(OC)c1O 59735430 UERIKSDFHRCLRS-FQTBRBLWSA-N 492.433 0.109 0 1 JCAF COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2OC)ccc1O 59768385 OQQYEAPGUGEFDY-BPAZWDACSA-N 492.433 0.067 0 1 JCAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1O 70454161 RXOPIWRTYRCEMW-DCIOMXRHSA-N 460.391 0.445 0 1 JCAF biogenic,in-vitro Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4cccc(F)c4)CC[C@H]32)c1 95887250 PSOMVEOYXZFBLO-HAGHYFMRSA-N 496.561 0.564 0 1 JCAF COC(=O)C1=C(O)[C@H](C(=O)OC)[C@]2(O)[C@H](C(=O)OC)[C@H]1C[C@@H](c1ccc(O)cc1)[C@H]2C(=O)OC 102977464 IFOAPANXPSPOLP-DNIGPDQCSA-N 478.450 0.593 0 1 JCAF CO[C@@H]1[C@@H](CO)O[C@H](Oc2cc(O)c3c(O)c4c(cc3c2)O[C@@H](C)[C@H](C)C4=O)[C@H](O)[C@H]1O 238788712 ZUEOQSZCLVETOW-MINMHNAUSA-N 450.440 0.684 0 1 JCAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CN4CCOCC4)[C@H]3[C@H](O)[C@]12C 299880274 MAEVJUOTUONBDB-WURYCWIRSA-N 453.532 0.767 0 1 JCAF CC(=O)OC[C@]1(OC(C)=O)[C@H]2O[C@@]3([C@H](OC(C)=O)C(C)=C[C@@H]3[C@]3(O)CCC(=O)C[C@@H]23)[C@H]1OC(C)=O 2356367539 ASTRCBLKZGXTKX-OMEQTDIISA-N 494.493 0.542 0 1 JCAF CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)C(C)C 2356382030 KPRWCWPEJZZLPQ-HNONPPJISA-N 450.536 0.133 0 1 JCAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1)CC2=O 2356447515 VHGJMSVFUPCQGC-BEWZKNRMSA-N 478.450 0.295 0 1 JCAF Cc1ccc(CN2CCN(C(=O)/C=C/[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)CC2)cc1 199374440 WRVWEFDIWXMWBQ-BJVQUYSUSA-N 454.527 0.702 0 3 JCAF CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC3CC3)C(=O)N2C1=O 13813020 QXLKXHGQACBPEC-JPXDGAFASA-N 457.483 0.850 0 1 JCAF CCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O 29040323 ZFTMOVFPLONUAZ-DIDGMBCJSA-N 486.982 0.991 0 1 JCAF COC(=O)[P@](=O)(O)OC[C@H]1O[C@@H](n2cc(/C=C\Br)c(=O)[nH]c2=O)C[C@@H]1O 29483267 IOMTYAIBLZKYGP-JQQSAOSDSA-N 455.154 0.519 0 1 JCAF O=[P@@]1(O)OCCCCCC[n+]2cnc3c(c2)ncn3[C@@H]2O[C@H](CO[P@@](=O)(O)O1)[C@@H](O)[C@H]2O 71375620 DCPOHBOKYMFNGS-IXYNUQLISA-O 495.342 0.163 0 1 JCAF COc1ccccc1S(=O)(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO 95678196 BDFFQCHCBQOAPA-ZIFCJYIRSA-N 456.561 0.815 0 1 JCAF Cc1ccc(-n2c(SCC(=O)[C@@H]3C(=O)NC(=O)N(C)[C@H]3N)nnc2N2CCOCC2)cc1 206884980 OYVUTFOFISMUBN-JKSUJKDBSA-N 459.532 0.156 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O 238731678 XEZXZKDKCCSHBV-XBJCXQGOSA-N 462.407 0.059 0 1 JCAF C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@H]1CCN(S(C)(=O)=O)C1)CC2 1772579553 BAYPUQLIAYEWSL-HIFRSBDPSA-N 460.564 0.137 0 1 JCAF COc1ccc(C(=O)OC[C@H]2O[C@H](Oc3cc(O)c4c(c3)C[C@@H](C)OC4=O)[C@@H](O)[C@H](O)[C@H]2O)cc1 2356689475 KPDZBOPXDVHHMX-UHHKEBJESA-N 490.461 0.546 0 1 JCAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@@H]3C(=O)N2C1)[C@@H](O)c1ccccc1 33935209 KHDNTHROYWTIIR-UEDWAMCQSA-N 454.527 0.095 0 1 JCAF biogenic COc1cc2nc(N3CC[C@@H](NC(=O)C(N)=O)C3)nc(NCCCn3ccnc3)c2cc1OC 82119302 VOWHXRJXEFPEFP-CQSZACIVSA-N 468.518 0.526 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[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 104035375 JVBLTQQBEQQLEV-CJACKITNSA-N 467.603 0.271 0 1 JCAF Nc1cccc2c1ccn2[C@@H]1C[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@@H]1O 169728901 DSNWPOZBVHPEON-YYTAETEZSA-N 461.496 0.903 0 1 JCAF CCN1C[C@@]2(COC)[C@H]3[C@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2O 255207443 DQEABNIOXCZHOW-UNPHAQEPSA-N 467.603 0.127 0 1 JCAF COc1cc([C@@H](CCO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(O)c(OC)c2)ccc1O 2356487807 MUSIFZWMEZQSMO-GWTOODCXSA-N 496.509 0.139 0 1 JCAF CC1=C2[C@H](CC3=C(CC[C@H]4[C@](C)(CO[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@@]34C)[C@H]2O)OC1=O 2356549190 USHSVQJEZJGRFF-RGKHSBTJSA-N 494.581 0.713 0 1 JCAF Nc1nc(O)c2c(n1)NC[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=S)N21 5386045 BCXLVDLLPVPSHT-RYUDHWBXSA-N 487.498 0.218 0 1 JCAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 13830123 IAAPANMIJMQRKM-QKMNUUQDSA-N 486.525 0.844 0 1 JCAF Nc1ccc(CNc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1I 36273444 REGZQZHKIFOMRK-VYHVBIQSSA-N 498.281 0.237 0 1 JCAF COc1cc2nc(N3CCCN(C(=O)C(N)=O)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82118975 VGBIFAJDBFPEEN-HNNXBMFYSA-N 485.545 0.252 0 1 JCAF CNc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1 84740903 VUSGWBMMDGXOMA-UHFFFAOYSA-N 487.590 0.142 0 1 JCAF COc1cc(C=CC(=O)OC[C@H]2O[C@H](Oc3c(C)occc3=O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356441492 VCSQFSOLZRGCBV-DIINWTLSSA-N 464.423 0.105 0 1 JCAF CC(=O)OC[C@H]1O[C@H](O[C@]2(C)CC[C@H]3C2=C[C@@H]2[C@H](C[C@@H]3C)OC(=O)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O 2356539787 ACTMGSKCMXZHRH-HBQSOTCFSA-N 454.516 0.686 0 1 JCAF COc1ccc([C@@H]2Cc3cccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1OC 2356606433 PTLARODWOGEQLW-DFOXSKCISA-N 462.451 0.337 0 1 JCAF O[C@@H]1[C@@H](COC(=S)NC2CCCC2)O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 27617866 YRUUGLUKUAGYBH-BPAMBQHCSA-N 464.548 0.480 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O 59735069 XCKMDTYMOHXUHG-UDGWLPKNSA-N 476.390 0.151 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(OC)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3o2)ccc1O 59736713 SFCOOUKNSXBTFD-YNIWLMFPSA-N 476.434 0.403 0 1 JCAF endogenous,in-man O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(CCN2CCOCC2)CC1 148091126 UKNTUTWLZOXDCG-UHFFFAOYSA-N 484.576 0.948 0 1 JCAF COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2CCCO2)CC1 169343432 QGJSOBPPOIVQFN-INIZCTEOSA-N 469.564 0.645 0 1 JCAF O=C(O)C1=NN(c2ccc(F)cc2)C=C[C@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963226988 ZKLSQERINKLYEZ-WCJKSRRJSA-N 450.430 0.977 0 1 JCAF CCOc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1 1772588587 FVWVHHSDUHNIOQ-QJLVSEQISA-N 464.467 0.533 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356430558 VSFKAJPKOFGJTH-YYDGMXKLSA-N 462.407 0.059 0 1 JCAF CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)C(C)C 2356535915 LODIJGLULWBSDS-NBMRYCAZSA-N 450.536 0.133 0 1 JCAF CCCCC[C@@H](O)C[C@@H](O)CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 2356660817 NIZBVVCYJIIIMW-IXVQLYCUSA-N 458.548 0.499 0 1 JCAF Cc1ccc(NC(=S)N[C@@H]2C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@H]2O)c(Br)c1 2356700578 BAHDRJPZXURTMC-NFAWXSAZSA-N 457.350 0.066 0 1 JCAF COc1c(C[C@@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(=O)oc2c2ccoc12 2356753289 KAGDTEFAQXXXMS-ZVDJSPIDSA-N 480.466 0.046 0 1 JCAF Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(=O)CN)[C@@H](C)[C@@H]2C(=O)NO)cc1 3933868 LELBRQIPJQZJNJ-HRAATJIYSA-N 476.555 0.628 0 1 JCAF CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccccc1)NC(=O)CC[C@H](N)C(=O)OCC 13556300 VXKHGGOAYBJJRY-HOTGVXAUSA-N 498.558 0.570 0 1 JCAF NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)c(Cl)c1Cl 13799077 LPDIMBQYYZPCHL-UHFFFAOYSA-N 451.269 0.484 0 1 JCAF COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccs2)CCN1C(=O)[C@@H]1CCCN1)C(C)C 25201722 XZFYOKOGUOPHOX-TXJVSEOTSA-N 478.615 0.832 0 1 JCAF biogenic C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O 28713437 CBORVVSGKICHTH-HUWAZJHZSA-N 451.479 0.865 0 1 JCAF COc1cc(-c2cn([C@@H]3C[C@@H](O)[C@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c(OC)c(C)c1C 36175741 SWUOTQQSLTVPET-KBMXLJTQSA-N 472.387 0.595 0 1 JCAF COC(=O)[C@]12Oc3cc4c(c(OC)c3C(O)=C1C(=O)[C@@H]1O[C@@H]1[C@@H]2O)-c1cccc2c(=O)on(c12)C4 49573659 HZPOGGDNWGZPDF-CIEVZJJWSA-N 479.397 0.916 0 1 JCAF biogenic COc1cc(C[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O 85852534 KAXGCKCCFQIHTO-MLZBXQHTSA-N 494.537 0.581 0 1 JCAF in-man O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 95678097 XLDWFJCTUAPIOT-UHOSZYNNSA-N 471.551 0.017 0 1 JCAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(=O)CC)[C@@H](C(=O)NCCc2cn(C)cn2)[C@@H]1CO 100105317 BJDZDYPLGQYXLO-DDFIYGHHSA-N 453.543 0.874 0 1 JCAF CC(C)=CCc1cc([C@H](O)C(=O)O)c(CC=C(C)C)c(O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356680142 WWPFPQZQPCDPTQ-VPTQZSKPSA-N 482.526 0.706 0 1 JCAF CC[C@H](C)CCC=CC(=O)N[C@@H]1CCCNC(=O)[C@@H](C(C)C)NC(=O)C(=O)[C@@H](C)NC1=O 2356769311 AYUSCZXMHKYUPT-DODZYUBVSA-N 450.580 0.978 0 1 JCAF CCOC(=O)Cn1cc(CN2[C@@H](C(=O)OC)CN(Cc3ccc(OC)cc3)CCS2(=O)=O)nn1 96019744 YZFFMVMUZCEBEQ-LJQANCHMSA-N 495.558 0.039 0 3 JCAF CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OC)ncnc32)[C@H](O)[C@@H]1CN 13686318 SJEOECKFMZUIFE-UXFYUNLUSA-N 461.910 0.680 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc(OC)c1O 14779830 JGXFMIJHKASCIZ-CJBTUOLMSA-N 492.433 0.067 0 1 JCAF endogenous,in-man O=C(CN1CC=CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O)N[C@H]1CC(=O)O[C@@H]1O 28713434 BVJPYRNBJAYLGE-NJSLBKSFSA-N 455.389 0.342 0 1 JCAF CC1(C)O[C@@H]2[C@@H](Cn3cc(COC(=O)Cc4ccc(O)cc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 40934284 AXDFLNAGNILCHY-QYRPDUKASA-N 499.480 0.237 0 1 JCAF NS(=O)(=O)c1ccc(-n2cc([C@H]3[C@H](O)C[C@H](O)[C@@H]3C/C=C\CCCC(=O)O)nn2)cc1 95584747 SSXZVAUTSNINDY-DKIGCFPISA-N 450.517 0.941 0 1 JCAF CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95859611 GRHNBKJIURRPED-LBTNJELSSA-N 451.549 0.660 0 1 JCAF COC(=O)N1c2c(OC)cccc2[C@@]23CCN4C(=O)C=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 139505808 OMLGWPFZAAVCBS-BAQUWZKJSA-N 470.478 0.488 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 238741775 ZWVNKIJIVBIMSW-UTNFEIGLSA-N 460.391 0.445 0 1 JCAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c[nH]c(=N)[nH]c-4n3)cccc12 586937853 UUJXLADIGVSZIC-ZDUSSCGKSA-N 454.516 0.831 0 1 JCAF COc1ccc2c(c1)OC(=O)C=C(c1ccc(O)cc1)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2 2356392207 UAZRROBGAZKAFE-AZISJDQYSA-N 474.462 0.131 0 1 JCAF CN1[C@H](CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)CNC(=O)[C@H]2[C@H]1CCN2C1CCOCC1 2356874000 TXVGBEHNHKBVAK-PQNGQFLHSA-N 471.626 0.125 0 1 JCAF O=C(C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20233975 YZKYMOLCJQMPEB-UHFFFAOYSA-N 461.544 0.884 0 3 JCAF CC(C)C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C 13795314 HWRWWUORCHCYDP-ZWOKBUDYSA-N 479.530 0.651 0 1 JCAF COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)NC(C)C)CCN1C(=O)NC(C)C 25421811 GAHRFIYBKNABSP-ZWKOTPCHSA-N 462.551 0.504 0 1 JCAF biogenic CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@@H]1CN1C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C 36178701 GDDILBOGRZKZQV-FDLJCPNOSA-N 469.535 0.842 0 1 JCAF COc1ccc(-c2oc3c(OC)c(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c(=O)c2O)cc1 59771575 XZDYYLGDEYDZQE-PSZXERICSA-N 492.433 0.067 0 1 JCAF CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)C3=C[C@@]2(C)CC1 98207792 FQPATHNUIPAADA-RUERDBNMSA-N 482.614 0.880 0 1 JCAF in-vitro CCOC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 169322864 MVIRCEDDERYMPC-HNNXBMFYSA-N 482.501 0.747 0 1 JCAF CCCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@H]1C(=O)NC(=O)N(CCC)[C@@H]1N 215452919 FULNMTVWKPVPLH-MSOLQXFVSA-N 472.502 0.339 0 1 JCAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CCO2)ccc2c1COC2=O 219388167 JNYZVKFEXQPZCI-UWJYYQICSA-N 490.524 0.648 0 1 JCAF CCOCCCN=c1[nH]c(N2CC[C@@H](NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2 1857768386 ULRGDYKGDBDNIB-OAHLLOKOSA-N 456.503 0.869 0 1 JCAF COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12 2356391667 YJBZWKGFYVMPDY-MBRJNUQKSA-N 462.407 0.059 0 1 JCAF COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 2356416802 GVEZRDBRYNJUDQ-IEATVEBOSA-N 476.390 0.151 0 1 JCAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@H](Oc2cc(O)c3c(=O)ccoc3c2)[C@@H](O)[C@H](O)[C@H]1O 2356532273 VNBTYNQCNNUZPT-FBHBTBFLSA-N 486.429 0.647 0 1 JCAF COc1c(C)c2c(c(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c1CC=C(C)CCC(=O)O)C(=O)OC2 2356754428 BYFGTSAYQQIUCN-PGBHBNLWSA-N 496.465 0.299 0 1 JCAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@H]5[C@@H]2O)[C@@H]14 2356784491 OTRLHYKIRJOZHW-AZAMAUBSSA-N 479.570 0.306 0 1 JCAF O=C(/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NC[C@@H]1CCCO1 95570486 UPEDMMZINLGTQA-JWONXVPXSA-N 494.508 0.549 0 3 JCAF COCC(=O)NCCN1CCN(c2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)CC1 82119020 IGCCGSBAISMROZ-OAHLLOKOSA-N 462.551 0.324 0 1 JCAF N=C(N)NCCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 95561764 ZHHPWVHOSAWRIX-OALUTQOASA-N 472.977 0.843 0 1 JCAF COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1 95678457 SKMIIEGWSYGYOW-SESVDKBCSA-N 461.540 0.802 0 1 JCAF COc1ccc2c(c1OC)O[C@@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@H]21 222086682 PCIXSTFFMHVOMF-PYOZCNTRSA-N 462.451 0.492 0 1 JCAF in-vitro COc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1 1772615720 UPJWMOACSFFYFG-DGHBBABESA-N 450.440 0.142 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@@H](N)CF)C1 1772631788 PAJZZYFRFDQXOY-AOMKIAJQSA-N 471.541 0.003 0 1 JCAF COCC(=O)N[C@H]1CCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857604242 DISXGKPKWGNTKB-HNNXBMFYSA-N 484.586 0.734 0 1 JCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@H](O)[C@@H]2O1)N1CCS(=O)(=O)CC1 2356419133 HZJHQRWQBWBGLE-LFWUDYNKSA-N 492.516 0.728 0 1 JCAF CN(C[C@H]1CNc2nc(N)nc(O)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13508844 ZHKQAQKGVKBJPP-YPMHNXCESA-N 459.463 0.155 0 1 JCAF in-vitro,metabolite COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 15052373 LDAMBCHZYBPAPF-HLMBCFDJSA-N 476.434 0.362 0 1 JCAF Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 17249990 SGIQWIIDVMJDOA-UEDWAMCQSA-N 492.326 0.668 0 1 JCAF O=C1[C@H]2[C@@H]3CS(=O)(=O)C[C@@H]3[C@@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 29203731 GKWVTDIQUDJZFN-FZKCQIBNSA-N 467.979 0.308 0 1 JCAF CNc1nc(SC)nc2c1ncn2[C@@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 38156758 LNUFPAGVJSFPHP-CSMHCCOUSA-N 471.325 0.465 0 1 JCAF COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=N)N)=NO2 58593770 VJEGSWJGTALRBW-IUODEOHRSA-N 495.172 0.787 0 1 JCAF biogenic CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cncc(F)c3)ccc2s1 144141182 FHNFTNNRRZOBPJ-HNNXBMFYSA-N 472.545 0.988 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 146165250 WDRJBSQMNJKJGH-PKOFMYQESA-N 456.400 0.410 0 1 JCAF C[C@@H]1O[C@@H](Oc2c(O)cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2O)[C@H](O)[C@H](O)[C@H]1O 238741501 XYYQCFHURDCSBG-DRHKJVIFSA-N 464.379 0.194 0 1 JCAF COC(=O)[C@@H](CNC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 253671866 MSNNMQGXMHCOPN-HNBVOPMISA-N 490.605 0.193 0 1 JCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cccc(I)c2[nH]1)C(=O)O 587217998 DWVKAUUBAQCZKL-PSASIEDQSA-N 460.228 0.472 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2cc(C)oc(=O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356551489 HGQDVTBUGONPNS-XZEJUNMKSA-N 456.400 0.410 0 1 JCAF CO[C@H]1C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2cc3cc(C)cc(O)c3c(O)c2C1=O 2356611370 UQFRNBZYKXMJPL-QAVJNRHESA-N 450.440 0.018 0 1 JCAF COc1cccc(NC(=O)NC[C@@H]2O[C@H](CO)[C@H](O)[C@H]2N2CCN(C3=CC=C[CH]N3)CC2)c1 2356835798 FAILINJMLFKNEW-MXNKGDRCSA-N 458.539 0.086 0 1 JCAF 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CC[C@H](C)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@@H]3C(C)=C[C@H](O)[C@H](O)[C@]3(C)[C@@H]3[C@@H]2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]2C 2356537046 XDAUOWRXGHDYMY-FEFYOHKHSA-N 480.554 0.526 0 1 JCAF CO[C@]12C[C@@H]3[C@H]([C@H](O)[C@H](OC(C)=O)[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]34C)[C@](C)(O)C1=CC(=O)O2 2356627065 UXOQWMQISLGAQT-PEHOEPTASA-N 496.553 0.995 0 1 JCAF COc1cc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc(O)c1OC 2356687273 KHMSNWLFMVQHHJ-KHOWPEFISA-N 476.434 0.362 0 1 JCAF CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21 13818294 SFQOHOLXIBPFML-UHFFFAOYSA-N 490.586 0.835 0 1 JCAF N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@@H]12)c1ccc2c(c1)OCO2 27329386 YONVZZNIHJZHNS-LBTNJELSSA-N 490.523 0.064 0 1 JCAF O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)[C@H](O)O1 28529749 OEMJCZSXKAMRQI-SSSYTOANSA-N 495.532 0.858 0 1 JCAF COc1c(-c2ccc3c(c2)OCO3)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c1=O 59762452 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COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3csnn3)N2C)CC1 2356868308 XAFXHCFZRFJEKI-LMMKCTJWSA-N 464.592 0.103 0 1 JCAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)[C@]31C 15958626 HMPXPOHRBJAGJQ-UVPWDUOYSA-N 471.470 0.045 0 1 JCAF biogenic O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](c2cccc(O)c2)C[C@@H]1O 40741487 WUAJSFCVSVZJJL-AXFHLTTASA-N 450.166 0.926 0 1 JCAF COC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O 59737512 FAWDUWSALXIKNE-QHPMCARKSA-N 490.417 0.239 0 1 JCAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95850598 GRHNBKJIURRPED-HBUWYVDXSA-N 451.549 0.660 0 1 JCAF Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc(F)cc4)CC[C@@H]32)c1 95885852 QOZSIKXMAMWTSD-ZGXWSNOMSA-N 496.561 0.564 0 1 JCAF COc1c(O)cc(-c2oc3cc(O)cc(=O)c-3c(O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O 169730552 LIJQKIVRIWCDNU-DHWIRCOFSA-N 478.406 0.449 0 1 JCAF 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C[C@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 38452636 MROXJYUYWZLVSV-NSHDSACASA-N 454.512 0.670 0 1 JCAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1 84741026 WOKSHSWUKATBJD-NPZWOMMPSA-N 496.532 0.459 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(OC)c([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3o2)ccc1O 86033350 SFCOOUKNSXBTFD-CHXSLDIESA-N 476.434 0.403 0 1 JCAF in-man O=C(NC[C@H](O)CO)[C@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@H]23)O1 89469198 VGSRMCXZHVZDIW-WAZVQJMHSA-N 468.554 0.553 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@@H]2OC 100131186 JVBLTQQBEQQLEV-MFGOEFPUSA-N 467.603 0.271 0 1 JCAF in-vitro CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)OC1=O 100830088 ZZZCVVSDKFDQJU-MVEAFLSBSA-N 485.578 0.037 0 1 JCAF endogenous,in-man 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0 1 JCAF COc1cc2nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCCNC(C)=O)NC(C)=O)[nH]c2cn1 587219937 BOBIJODXZAXMDW-WOSRLPQWSA-N 475.550 0.460 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cc3c(cc2[nH]1)OCO3 587222216 ICSXWEAIMAAKEM-XEZPLFJOSA-N 488.545 0.785 0 1 JCAF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1C[C@@H]3C[C@@H]4[C@H]([C@H](O)C(=O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@]3(O)[C@H](O)[C@H]1[C@]2(C)O 2356646148 RGYJUQBMFNJRRA-KYYHJMRGSA-N 477.642 0.943 0 1 JCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)[C@@H](O)[C@H]1O 169302894 JCQTVCIMWIVLND-DVSDUFGPSA-N 467.486 0.293 0 3 JCAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4ccc(CS(=O)(=O)O)cc4)cc3)C[C@H]12 26277027 PQCIRCABLMRIDY-UPRAQXHNSA-O 459.500 0.817 0 1 JCAF N=C(N)[C@H]1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@H]1O 34689173 JXHRRVFVLWWLCI-JPLJXNOCSA-N 479.603 0.069 0 1 JCAF Cc1ncc(C[n+]2c([C-](O)CO)sc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 56873996 LXZUEFPJZTWGEL-UHFFFAOYSA-N 484.364 0.087 0 1 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487.505 0.355 0 1 JCAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@]25C[C@H](O)[C@H]2C[C@]3(O)[C@H]5[C@H]2OC)[C@@H]14 2356512976 MXTRNUZJGMQISX-ZPRZSDQMSA-N 479.570 0.306 0 1 JCAF COc1cc(C[C@H](CO)Oc2ccc(CCCO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)cc2O)ccc1O 2356553282 UEMLXZMTFFSYMR-RUZJDLPZSA-N 494.537 0.866 0 1 JCAF COc1ccc2[nH]cc(CCNC(=O)/C=C/[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)c2c1 199374572 DCRZMKJCHKZVFV-FXLSLFEWSA-N 454.483 0.898 0 3 JCAF COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 14757413 GCAYMASOWMSYII-QVCLANMBSA-N 490.461 0.665 0 1 JCAF endogenous,in-man N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1 16051779 HKHDKHYGWWMUEY-MOPGFXCFSA-N 458.563 0.986 0 1 JCAF CSc1nc(N[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c2c(n1)OCC2=O 17213929 RLZHGVQDSNKBEQ-SYEQVDHESA-N 455.445 0.337 0 1 JCAF Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@@H]2SC1 27764979 QNJVDZUXRBFPRA-FZMZJTMJSA-N 452.543 0.345 0 1 JCAF CCNC(=O)c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 142845801 JDTCUXUAFVKWNF-YNEJBJPTSA-N 459.434 0.607 0 1 JCAF CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@H]2[C@H](O)[C@H]1[C@]4(O)C[C@H]2OC 299845163 DQEABNIOXCZHOW-CYBMLPQWSA-N 467.603 0.127 0 1 JCAF COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c2c(=O)cc(-c3ccccc3)oc12 2356569757 RFPZMLBYLHIANF-WCDSQHRASA-N 460.435 0.656 0 1 JCAF CCCCC[C@H](C[C@@H](O)CCc1ccc(O)c(OC)c1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356725088 IJSYHUFAWPXPKA-IJXYRJRZSA-N 458.548 0.850 0 1 JCAF COc1ccc(S(=O)(=O)N[C@@H]2C[C@@H]3C(=O)NC[C@@H](CCC(=O)N4CCCCC4)N3C2)cc1 2356851318 QGGRNIJAXGKTLT-MBOZVWFJSA-N 464.588 0.708 0 1 JCAF COCCCn1cc(CN2C[C@@H](N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1 96020857 WAIDPRCFFUZIDB-JOCHJYFZSA-N 462.620 0.955 0 3 JCAF CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)C(=O)[C@@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@@]31C)[C@H](O)[C@@H](C)CC[C@]24O 13589979 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2356574670 IEZGCKDRCQFGIH-RLEFVOHKSA-N 478.494 0.181 0 1 JCAF CN(C)S(=O)(=O)n1cnc([C@@H]2[C@H]3C(=O)OC[C@@H]3C[C@@]23N=CN(Cc2ccccc2)C3=O)c1 36387960 BSWLYLOEWHZDSK-DZKDUJFISA-N 457.512 0.624 0 3 JCAF CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 15060714 ZMOZJTDOTOZVRT-UVVBHOOISA-N 458.419 0.915 0 1 JCAF endogenous,in-man CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O 44418825 DIDDMMTUXXHTQR-FELOTHHLSA-N 488.629 0.901 0 1 JCAF biogenic COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(OC)c3c2=O)cc1 59729041 FRFBGBYUVWFVRG-OREFEKLXSA-N 490.461 0.665 0 1 JCAF CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O 84738730 SEOJXUBBJSRPDC-IHPCNDPISA-N 453.547 0.505 0 1 JCAF CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C 95690082 BDXAOMRZMUOHST-FTRWYGJKSA-N 484.619 0.952 0 1 JCAF CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(CO)cc3)cc2s1 145466965 KRDPAGPQINEIRT-QGZVFWFLSA-N 483.593 0.946 0 1 JCAF CC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC=C1[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)O 169685940 OJKUMEJVPQWRBQ-IRXDYDNUSA-N 468.443 0.938 0 1 JCAF COc1ccc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12 238758123 DGFSFKKSQBFXJK-GFABPKLPSA-N 462.407 0.059 0 1 JCAF CC(=O)O[C@H]1[C@@H]2O[C@@H]2[C@]2(C)[C@@H](O)C=CC(CO)=C[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@H](OC(C)=O)[C@H]2[C@H]1C 299806823 WVANZYSYMWBAHQ-ZIALXUJPSA-N 480.510 0.031 0 1 JCAF COc1ccc(-c2coc3c(OC)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 2356441555 WTXMHYXTGODDJX-NXOMJONSSA-N 460.435 0.656 0 1 JCAF CCC[C@H](OC(C)=O)C(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@H](C=CC(=O)O)OC(C)=O 2356604456 VMXYLMGDDIKJPC-WOCWYEKDSA-N 460.432 0.084 0 1 JCAF COc1cc(O)c2c(=O)c(-c3ccc(O)cc3O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)coc2c1 2356710497 GODZRCRSZUIPBM-DENWASCKSA-N 462.407 0.059 0 1 JCAF N=C(N)c1ccc(CNC(=O)C[C@@H]2OCCN(NS(=O)(=O)Cc3ccccc3)C2=O)cc1 13526781 YYNFHJMUVPPACT-SFHVURJKSA-N 459.528 0.239 0 1 JCAF CNC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1 14960361 LIUJZRBMHMCUSD-FCHUYYIVSA-N 488.610 0.896 0 1 JCAF COCC(=O)N[C@@H]1CCN(C(=O)COC)[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1 25178624 ZURNCPSTSOYMHY-LSTHTHJFSA-N 488.541 0.137 0 1 JCAF biogenic COc1ccc(-c2cc(=O)c3c(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)cc3o2)cc1 59737290 ROLSKYQOJWBOTN-VLDYZJAGSA-N 476.434 0.362 0 1 JCAF C[C@@H](NC(=O)[C@@H](C)NC(=O)Cc1ccc2c(c1)OCO2)[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O 96888372 SNROHQXUBSCZMZ-DYEKYZERSA-N 486.414 0.761 0 1 JCAF COc1cc(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 2356417246 VZBFIARZRSDENM-JUTVBYGBSA-N 450.440 0.815 0 1 JCAF COc1cc(-c2oc3cccc(O)c3c(=O)c2O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356459807 ZSIRZXXFVKCMPU-OGMFWPBRSA-N 462.407 0.059 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2cc3c(c(O)c2OC)C(=O)C[C@@H](c2ccccc2)O3)[C@@H](O)[C@H](O)[C@H]1O 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479.540 0.014 0 1 JCAF C[C@H]1CN(CC(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2ccccn2)C1 1911571567 VONJHVLNOJNDHP-YHPCIQMESA-N 461.588 0.881 0 1 JCAF O=C(OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 949294 JARFLQGNRAJUDJ-MDNKFWRPSA-N 452.419 0.878 0 1 JCAF O=S(=O)(O)O[C@H]1[C@H](O)[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@@H](CO)[C@H]1O 13341032 GRCHJRYXBWXDQI-FMECPXLXSA-N 470.452 0.274 0 1 JCAF in-man CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)O 27322818 OWOSEEWFHULCGC-FSIJUFHLSA-N 488.585 0.860 0 1 JCAF Cc1nc(NC(=O)c2ccc(Br)cc2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 40424899 DELCMYRIRSCWNW-PTNZTPPNSA-N 473.345 0.851 0 1 JCAF Nc1ncnc2c1ncn2[C@H]1CC[C@@H](OC[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1 40791271 SAEDOEKOFJMCDW-RQJHMYQMSA-N 475.184 0.429 0 1 JCAF COc1cc2nc(N3CCC(CNC(=O)C(N)=O)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82119429 KIDPGNHDLOJKNB-INIZCTEOSA-N 499.572 0.546 0 1 JCAF 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COC(=O)c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 299822733 CEQXWQVTIXWEFA-BNGXUDDSSA-N 466.343 0.008 0 1 JCAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H](C(=O)O)[C@H](C)O)C(=O)[C@@]31C 504531016 XIRHHGLOIQTKFM-TUWXOEQKSA-N 458.471 0.551 0 1 JCAF biogenic C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 587743841 FNZXFNVKDMBAAC-NFHLGOQWSA-N 465.316 0.063 0 1 JCAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccc(F)cc5)nc43)[C@H](O)[C@@H]2O)n1 653786011 PEDPEBSEOVTFAH-FIBZFJQZSA-N 484.496 0.589 0 1 JCAF O=S(=O)(O)OC[C@H]1O[C@H](Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O 2356285562 WOXRJKNGYKAHCY-RMMWZPCPSA-N 470.452 0.274 0 1 JCAF O=S(=O)(O)O[C@@H]1[C@@H](Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)O[C@H](CO)[C@H](O)[C@H]1O 2356445764 NSGOKDPIHZLAAL-RMMWZPCPSA-N 470.452 0.274 0 1 JCAF CN(Cc1ccccc1)Cc1cn([C@@H]2CO[C@@H]3[C@H](NC(=O)CSCC(=O)O)CO[C@@H]32)nn1 2356832676 JWBRWOBTEMUBMH-DEPWHIHDSA-N 461.544 0.551 0 1 JCAF 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493.516 0.047 0 1 JCAF CC1(C)OC[C@@]2(CO[C@@H](OC[C@H]3O[C@H](OC[C@@H]4[C@H]5CC[C@H](C5)C4(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)O1 2356650934 WMCBNRYIQQZLBT-WJLNYBHQSA-N 488.574 0.138 0 1 JCAF NC(=O)CCCNC(=O)[C@@H]1C[C@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)[C@H]1CCCN1 2356811283 BMOGYJGGVXDDJB-KURKYZTESA-N 462.526 0.441 0 1 JCAF CN1[C@H]2CCN(Cc3nc4ccccc4n3C)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCC(O)CC1 2356820630 FMYFPGFCFLVQRI-QATBIIFWSA-N 468.602 0.710 0 1 JCAF CC1=CCCC(CO)=C[C@H](O)[C@H]([C@H](CN2CCC[C@@H]2C(=O)O)C(=O)O)[C@@H](OC(=O)[C@@H](C)CO)C1 2356875404 ZPXQSIREXUURDD-ABLYLSPQSA-N 483.558 0.802 0 1 JCAF COC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1cn(CCOC(C)=O)nn1 96019846 FTZZQWACAMQATI-IBGZPJMESA-N 483.522 0.170 0 3 JCAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)O 13581418 GKMIMMIVGJGXPV-HBMCJLEFSA-N 482.537 0.277 0 1 JCAF COc1cc(-c2cc(=O)c3c(OC)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 59735848 GRYWSROVPQJCDJ-DODNOZFWSA-N 476.434 0.362 0 1 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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2cc3ccccc3s2)[C@@H](O)[C@H]1O 61945133 MPKBWVBYZDMVEB-YVLZZHOMSA-N 462.513 0.221 0 3 JCAF CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@H]1C(=O)N(C)C(=O)[C@H]13 8018937 IOHWEINOTIQHHF-UUSOTWBNSA-N 483.477 0.179 0 1 JCAF CC(C)C[C@@H](CO)NC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 27704618 ZYBMPHYTMWABDK-GOEBONIOSA-N 482.486 0.019 0 1 JCAF CC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)O[C@@H]2O)C1 28713441 YQZRHLUUJJGANG-JXQFQVJHSA-N 451.479 0.867 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@@H](O)[C@H]1O 43794446 DXWGBJJLEDQBKS-QRYVVUSGSA-N 474.418 0.621 0 1 JCAF in-man CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1 95885713 ATLWFNODZSPTJE-VAWZGJIGSA-N 461.559 0.689 0 1 JCAF COc1cc([C@@H]2c3cc(O)c(OC)cc3C[C@H](CO)[C@@H]2CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)ccc1O 257436283 HLTAJPBMZNNKMA-HIPBOVNOSA-N 492.521 0.483 0 1 JCAF endogenous,in-man 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COc1cc2oc(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)c3)cc(=O)c2c(O)c1OC 85490894 GLTCTFBPNQJRQT-UTMPCQRGSA-N 492.433 0.067 0 1 JCAF biogenic,in-vitro COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)C[C@H](O)[C@@H](O)[C@@]21C 2356587550 PGMOWZCTNPOQIT-IFVMOAEOSA-N 452.500 0.520 0 1 JCAF COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1O 2356596291 FGAAKLDKKBMYCB-DSTKQXLTSA-N 462.407 0.059 0 1 JCAF COc1cc(CCCO)cc(O[C@@H](CO)[C@@H](O)c2cc(OC)c(OC(CO)CO)c(OC)c2)c1 2356614811 IPDMGDRRJGREAO-GOTSBHOMSA-N 482.526 0.843 0 1 JCAF COC(=O)[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O 2356721148 VXDMNDDYZSDEEQ-BPTCXLADSA-N 462.407 0.164 0 1 JCAF O=S(=O)(O)CCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 3944311 KINMXHQJOCUMCC-WVSUBDOOSA-N 487.579 0.858 0 1 JCAF C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3[nH]2)C1=O 14950107 YMUHEQCMXFHGRO-WFASDCNBSA-N 454.936 0.948 0 1 JCAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c1O 59736999 RXOPIWRTYRCEMW-QWRJVSGHSA-N 460.391 0.445 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc(O)c1OC 59766566 RUUMZWCRPHTBAN-LSFGCJNHSA-N 492.433 0.800 0 1 JCAF COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2OC)cc1O 59768427 DBZKCUWFRLLAMD-OCUAIHIFSA-N 492.433 0.067 0 1 JCAF O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1cc2ccccc2s1 73297015 BMSFTRGDDXQGKF-BNGXUDDSSA-N 454.397 0.605 0 1 JCAF COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO)ccc1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O 238750279 QDWGYCCSJIYJAE-KSRPJAAHSA-N 478.494 0.353 0 1 JCAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2coc3cc(O)ccc3c2=O)cc1O 238788769 BWPTXUKAPLQJFD-MIUGBVLSSA-N 462.407 0.059 0 1 JCAF CCN1C[C@]2(C)C=C[C@H](O)[C@]34[C@H]1[C@](O)([C@@H](O)[C@@H]32)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 255282909 YAYGEJIOACUKQR-DIZROUMASA-N 463.571 0.337 0 1 JCAF CCS(=O)(=O)Oc1ccc2c(=O)n(Cc3cccc(NS(=O)(=O)NC)c3F)c(=O)oc2c1 653862707 GHPAVDUROZUHKQ-UHFFFAOYSA-N 487.487 0.747 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@H](OC(C)=O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356396707 UFFCVJORVGEQDD-FFYZIMEISA-N 488.445 0.924 0 1 JCAF Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 61945931 VEWOEMHTGDJGFP-CLCXKQKWSA-N 498.606 0.728 0 3 JCAF CC(=O)N(C[C@@H]1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 4770169 ZETDWWFLSMHEBJ-LRDDRELGSA-N 486.485 0.037 0 1 JCAF O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12 12153858 LPGWQGDUKIPAME-PIZJUOGKSA-N 484.505 0.424 0 1 JCAF endogenous,in-man C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O 14950104 BHNMMFGOJRIAEZ-LRDDRELGSA-N 454.936 0.948 0 1 JCAF in-vivo O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCc3ccco3)CN21)NCc1cccnc1 15707949 ZKWCFWSXBXUGCJ-SCTDSRPQSA-N 456.572 0.677 0 1 JCAF biogenic OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 21289273 CHHPKSCSIBSQIU-LAQRGFTBSA-N 480.319 0.379 0 1 JCAF CNc1nc(Cl)nc2c1ncn2C[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)CP(=O)(O)O 38156343 BSEQAJJHXMWROO-LURJTMIESA-N 495.646 0.542 0 1 JCAF CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@H]2[C@@H](OC)C[C@@]4(O)[C@H]1[C@H]2O 95911474 DQEABNIOXCZHOW-UIMAUDTQSA-N 467.603 0.127 0 1 JCAF biogenic,in-vitro COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc(OC)c3c2=O)ccc1O 95914050 XSJALMVRVKBBRZ-PZWURSSLSA-N 476.434 0.403 0 1 JCAF biogenic,in-vitro CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc(CCO)cc2[nH]1 587222027 GGWYYPIOVNZLLD-MDOVXXIYSA-N 488.589 0.591 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356498851 KSWNCDDLOQQQKB-NZURDFQBSA-N 488.445 0.924 0 1 JCAF COc1ccc(C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)C[C@H](C)OC4=O)[C@@H](O)[C@H](O)[C@H]2O)cc1 2356689472 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0.395 0 1 JCAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCCCN1CCOCC1 95885603 LIWLAFXTMOQFDF-GSPCLOLRSA-N 493.576 0.804 0 1 JCAF N#C[C@@H]1C[C@H]1C(=O)N1CCN(c2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)CC1 145507147 UMCRUETTXKWAEP-FDZYMJRYSA-N 461.486 0.292 0 1 JCAF COc1cc([C@H]2CC(=O)c3c(O)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O2)ccc1O 169636479 QEZFQOLUCRFZLF-CTQZOPKTSA-N 464.423 0.033 0 1 JCAF C[C@@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@H](O)C2CC2)C1 1772610333 QXZYBNYYQUXRNE-NTKDMRAZSA-N 480.573 0.477 0 1 JCAF CC(=O)OC[C@H]1O[C@H](O[C@]2(C)CC[C@H]3C2=C[C@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H]3C)[C@@H](O)[C@H](O)[C@H]1O 2356539786 ACTMGSKCMXZHRH-FCYVDXOZSA-N 454.516 0.686 0 1 JCAF O=C1O[C@H](C=CC=CCCO)c2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc3cc(CO)sc3c21 2356690178 OGXKMFMUKVXAKQ-BUGCMHBJSA-N 494.518 0.279 0 1 JCAF CC(=O)O[C@@H]1CO[C@H](Oc2cc(O)c(O)cc2-c2cc(=O)c3c(O)cc(O)cc3o2)[C@@H](O)[C@@H]1O 14644333 TUOJCDPSHAVURV-PSWRPDDJSA-N 476.390 0.671 0 1 JCAF biogenic CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O 26503845 CKBUUATXFCJPDB-HZPDHXFCSA-N 450.492 0.849 0 1 JCAF C[C@@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O 28713438 CBORVVSGKICHTH-GKUBODSPSA-N 451.479 0.865 0 1 JCAF Cn1cnc(S(=O)(=O)N[C@@H]2Cc3cc(Br)cnc3N(Cc3cncn3C)C2=O)c1 29128372 FJDWFBCDBMPKIJ-CQSZACIVSA-N 480.348 0.748 0 1 JCAF COc1cc(/C=C/COCCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O 36414099 RUWAWWVERAYQOY-QYQGWIHKSA-N 492.521 0.861 0 1 JCAF O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@H]2C1 84708873 MUFOQBUFZZAQMG-GJZGRUSLSA-N 454.512 0.833 0 1 JCAF CN1CCO[P@@]1(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O 169325555 AFWGRKKHYTUCCB-MTSMQNCKSA-N 452.198 0.637 0 1 JCAF N[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n([C@H](CNC4CCCCC4)C(=O)O)c(=O)n32)CC1 253670895 KBTGWMHXHSGVJY-PBWTXFEYSA-N 476.578 0.104 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@H](O)[C@@H](O)[C@@H]1O 299859965 ZJRFPRYGQKEZIP-NTKSAMNMSA-N 460.391 0.231 0 1 JCAF COc1nc(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c(C)c(OC)n1 1857585301 VXASZNAWUKYDHF-UHFFFAOYSA-N 494.599 0.981 0 1 JCAF COc1cc([C@@H]2[C@@H]3CO[C@]4(O)C(=O)[C@@H]5C=C([C@@H]6Oc7cc(O)cc(O)c7C(=O)[C@@H]6O)[C@]25[C@H]34)ccc1O 2356349352 CZJLVYONBLXFDI-SRWSOJBMSA-N 494.452 0.991 0 1 JCAF COc1cc(O[C@H]2O[C@H](COC(=O)c3ccc(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356475891 UEIWCDIFYPMJSO-IYWGDAJJSA-N 452.412 0.158 0 1 JCAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc(OC)c1O 2356832302 JUOHFHOTRUWXEP-ZQOQTTQJSA-N 464.423 0.751 0 1 JCAF CCOC(=O)Cn1cc(CN2CCS(=O)(=O)N(Cc3ccccc3)[C@H](C(=O)OC)C2)nn1 96019643 FGMKSBWXUGVOCF-SFHVURJKSA-N 465.532 0.030 0 3 JCAF Cn1c(=O)c2c(ncn2C[C@@H](O)CN2CCN(CCCCOc3ccccc3)CC2)n(C)c1=O 27727546 ORCLZICFSHAOEJ-IBGZPJMESA-N 470.574 0.271 0 1 JCAF CC(=O)C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1 40828201 AOPOXXKCBZWEHK-HRCADAONSA-N 453.517 0.318 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O 59735507 JGXFMIJHKASCIZ-LQLJJDJVSA-N 492.433 0.067 0 1 JCAF COc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC 59761813 LRJVZJKYYZEITI-XKBGQOJESA-N 476.434 0.403 0 1 JCAF CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C 95690088 BDXAOMRZMUOHST-GUXCAODWSA-N 484.619 0.952 0 1 JCAF Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(C)c1=O 103248635 FKIJMUDYCDUOJJ-UHFFFAOYSA-N 485.976 0.642 0 1 JCAF C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@@H](O)C[C@]3(O)[C@H]1C[C@H]1[C@H]3[C@H](O)C(=O)[C@H]3C[C@@H](O)CC[C@@]31C)[C@]2(C)O 255212962 GNDFCKYSZIORHG-DKJGHWEVSA-N 477.642 0.943 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2c(C)ccnc2[nH]1 587222196 HJMSVRYOQMXZOB-VBQJREDUSA-N 459.551 0.759 0 1 JCAF Cc1c(C(=O)N2CCC(S(=O)(=O)N3CCCC3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857575438 NBKOZIIJINIEGQ-UHFFFAOYSA-N 459.532 0.547 0 1 JCAF C[C@@]12CCC[C@@](C)(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@](O)(CO)C3 2356517899 XOXFQAJZWFFRMA-UJWKXLRFSA-N 484.630 0.939 0 1 JCAF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](O)C2=C[C@H](O)[C@H](C)[C@H](CCC(O)(O)C[C@@H](O)CC(=O)O)[C@H]21 2356553383 YBKGBGDNONLUCG-PRMSPBBKSA-N 458.548 0.955 0 1 JCAF COc1ccccc1N1CCN(CCCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1 13560947 XIXQLRQXQQAYSG-UHFFFAOYSA-N 478.557 0.913 0 1 JCAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]12 13830439 BNTVMMYINBSHJK-SEBNEYGDSA-N 454.455 0.246 0 1 JCAF NCC1(NC(=O)[C@H](CS(=O)(=O)N2CCOCC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1 16052054 BJIKKEHGGYGGIX-HOTGVXAUSA-N 482.500 0.657 0 1 JCAF in-vivo O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 95868918 QAARBDMIWTWORC-YUVXSKOASA-N 481.615 0.587 0 1 JCAF COc1ccc([C@@H]2CCc3ccc(O)c(CCO)c3O2)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 238776663 IEZGCKDRCQFGIH-MSPSQLFFSA-N 478.494 0.181 0 1 JCAF N=c1nc(O)c2cc(CC(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[nH]c2[nH]1 1857633890 CETGJKHDVDGZDA-ZDUSSCGKSA-N 456.415 0.305 0 1 JCAF O=C(NC[C@@H]1O[C@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1 2356870061 WDJOQJHZLMJXQF-JZZBYWGLSA-N 474.513 0.133 0 1 JCAF NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@@H]1CCC(=O)N1 13673874 HLSSOACOJFPTPF-UQOYHGSASA-N 496.612 0.660 0 1 JCAF CN[C@H](C)C(=O)N1CC[C@H](NC(=O)Nc2cccc(F)c2)C[C@@H]1C(=O)NCCCC(=O)OC 25195280 VWAVEZLIUBOIQG-FHLIZLRMSA-N 465.526 0.984 0 1 JCAF biogenic CCNC(=O)c1cnn(-c2nc(Nc3ccc(C)cc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 28817744 LYQNYMHCYLJLJU-UVLLPENVSA-N 494.512 0.425 0 1 JCAF Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccc(F)cc4)CC[C@H]32)c1 95885848 QOZSIKXMAMWTSD-WCIQWLHISA-N 496.561 0.564 0 1 JCAF 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COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc(O)c1OC 263638824 XIRXXZDOZJGWHI-RCDUEUHRSA-N 492.433 0.067 0 1 JCAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cccc(I)c2[nH]1)C(=O)O 587218000 DWVKAUUBAQCZKL-WCBMZHEXSA-N 460.228 0.472 0 1 JCAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@]25C[C@H](O)[C@H]2C[C@@]3(O)[C@H]5[C@H]2OC)[C@@H]14 2356512975 MXTRNUZJGMQISX-MUEBRPQDSA-N 479.570 0.306 0 1 JCAF CCSc1nc(N)c2ncn([C@@H]3C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O3)c2n1 38151963 WYMMGKNLNDNKTC-CSMHCCOUSA-N 471.325 0.395 0 1 JCAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)C(=O)NC1CC1 84759592 NLGCRPNMTFOQBJ-VMXMFDLUSA-N 488.585 0.978 0 1 JCAF NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@@H](F)[C@@H]1O 117145832 WFJNNIBFUSDSRP-WJWAHETDSA-N 464.479 0.742 0 1 JCAF COc1c(OC[C@H](O)CN2CCCC2)ccc2c1N=C(NC(=O)c1cncnc1)N1CCN=C21 169710203 RVQZMUCQNNIFCY-MRXNPFEDSA-N 465.514 0.814 0 1 JCAF CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1 221932382 UFDGDKIWJUIYRK-AGRFSFNASA-N 483.410 0.317 0 1 JCAF Cc1c([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)ccc2c1COC2=O 222706946 XMKWSOMGEWDNMM-OXQOHEQNSA-N 476.497 0.258 0 1 JCAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5cccc(OC)c5)nc43)[C@H](O)[C@@H]2O)n1 653799959 MBXVZNZECNIJIR-NRULZZDXSA-N 496.532 0.459 0 1 JCAF COC(=O)CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(Cc3ccc(OC)c4ccccc34)C2)C1=O 2356290278 NTRYZZUKLRXCGL-QFBILLFUSA-N 453.495 0.380 0 1 JCAF O=C1CCCN1CCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(Cc3c[nH]c4ccccc34)C2)C1=O 2356433846 WNFVMNUNHDXEEV-WIYYLYMNSA-N 465.554 0.539 0 1 JCAF CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C 2356535914 LODIJGLULWBSDS-MGHWNKPDSA-N 450.536 0.133 0 1 JCAF COc1c(O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 8829455 LNOHXHDWGCMVCO-QILWFKTRSA-N 460.391 0.445 0 1 JCAF biogenic,in-vitro 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COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238736923 UCMPMVZIJFSAEQ-RECXWPGBSA-N 462.407 0.059 0 1 JCAF COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O 257393265 CCEZJODARJJBDK-MEORGTJTSA-N 492.433 0.800 0 1 JCAF endogenous,in-man O=C(O)[C@H]1O[C@@H](Oc2c3c(cc4occ(-c5ccc(O)cc5)c(=O)c24)OCO3)[C@H](O)[C@@H](O)[C@@H]1O 299853746 PFDLVUAOSRYYLT-NTKSAMNMSA-N 474.374 0.165 0 1 JCAF Cc1cccc2c1[C@@H]([C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853992 LGJMJTZDYDTPMU-QJIKKNGASA-N 451.472 0.681 0 1 JCAF COc1cc(C2=C(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C=C3[C](O)C=C(O)C=C3O2)cc(OC)c1O 2356338867 DPMNQRUHPYHEIX-KHOWPEFISA-N 493.441 0.095 0 1 JCAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ncc(Br)cc2C1=O 61921557 UXGCHLMFBPOHMC-UHIISALHSA-N 450.355 0.956 0 3 JCAF O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O 17194059 QWDGLZHOPSUVIE-CLWJZODNSA-N 478.299 0.171 0 1 JCAF COCCCN1C(=N)C(C(=O)NCCN2CCOCC2)=C[C@H]2C(=O)N3C=CC=C(C)C3=N[C@H]21 28863649 CGQYZZACNRDIHJ-NQIIRXRSSA-N 456.547 0.347 0 1 JCAF COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1 95554019 CWTNGAPXMSGUOV-CTNGQTDRSA-N 467.526 0.796 0 1 JCAF COCC(=O)N1[C@H](C(=O)N2CCN(C)CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 95665958 XZGFDBXHHUKLDU-LBVMUVSTSA-N 470.570 0.326 0 1 JCAF CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(I)c(Br)n4[C@@H]3C[C@]21O 169326239 DKJPKVBEQWYWAZ-GYAIJENASA-N 467.061 0.624 0 1 JCAF CC(=O)N[C@H](Cc1c(C)[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O 299825558 DIZHOMBRKQIQQB-FCHUYYIVSA-N 463.538 0.853 0 1 JCAF O=C1c2ccc(O)cc2O[C@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1c1ccc(F)cc1 587342855 HPXKDENAZOIQRB-JQGGBATGSA-N 477.485 0.036 0 1 JCAF COC(=O)[C@@H]1CCCN1C(=O)C1=C[C@H](NC(=O)c2cc(OC)ccc2Br)[C@H](O)[C@@H](O)C1 2356445100 UWVUUZCGKZDKTK-XSLAGTTESA-N 497.342 0.772 0 1 JCAF CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1 2965071 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C[C@@H]1CN(CC(=O)NC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2ccccn2)C1 1911571566 VONJHVLNOJNDHP-CYNVZSBASA-N 461.588 0.881 0 1 JCAF Cc1cccc(S(=O)(=O)N[C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)c1 4424198 MZXCMCNTHWUWQR-APWZRJJASA-N 487.538 0.710 0 1 JCAF CC(=O)OC[C@H]1O[C@H](N2C(=O)C(=O)c3ccccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 17216454 RKPWDQYPWYNDFD-XNXZFIKKSA-N 477.422 0.299 0 1 JCAF CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](Oc1ccccc1)C(=O)NC(=O)[C@@H](C)C(C)C 28466348 QJPHNDJWAXNTPW-AMQFHODYSA-N 480.558 0.387 0 1 JCAF O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CC=CC[C@H](NC(=O)c4ccc(Cl)cc4)C(=O)N32)[C@H](O)O1 28564567 SDDQPDILPWYJBF-VMDVDIMUSA-N 477.901 0.135 0 1 JCAF O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CC=CC[C@H](NC(=O)c4ccccc4Cl)C(=O)N32)[C@@H](O)O1 28564648 RIHVWVMASFXAPK-QFYLDJRLSA-N 477.901 0.135 0 1 JCAF COc1cncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)c1 84742298 PVYFRDULIUFXEQ-UHFFFAOYSA-N 487.586 0.714 0 1 JCAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)P(=O)(O)O 96933770 KJDIDVXAUAUDFC-NHAYFPRASA-N 485.474 0.835 0 1 JCAF CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C=O)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 169727471 KUPFYXAEVCLKJD-SSTJLMRISA-N 468.411 0.667 0 1 JCAF CC[C@H](C)[C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 238770177 XXPWCNYNIAEAFN-UIJFLQNFSA-N 453.532 0.955 0 1 JCAF Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O 2356496278 SMQGTMCSOXDWCW-IVFOSSRTSA-N 476.434 0.372 0 1 JCAF CN1[C@H]2CCN(Cc3ccc(O)cc3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356848162 PFBYIAGHXFHQML-VIICAESSSA-N 493.632 0.852 0 1 JCAF CC(=O)O[C@@H]1[C@@H](N2C(=O)C(=O)c3c(C)cc(Cl)nc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 5836185 QIXIALKJNWSAIM-GLCQIGPWSA-N 454.819 0.724 0 1 JCAF C[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1cccs1 27844287 YQQUMNTVUFDLQV-AVZKPZGTSA-N 466.570 0.906 0 1 JCAF COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 31870970 VAKXMSZDJZZHIA-YESZJQIVSA-N 465.399 0.790 0 1 JCAF CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN1CCOCC1 49761842 CBJKRQLWLTXNLH-LOGPOTQBSA-N 473.522 0.596 0 1 JCAF COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc1O 59772118 CCEZJODARJJBDK-WQSKRHMMSA-N 492.433 0.800 0 1 JCAF endogenous,in-man CCN1C[C@@]2(C)CC[C@@H](OC)[C@@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@@H]5[C@H]2O)[C@H]14 103110506 AIICBVJTYIFTLW-IMCQDLIASA-N 493.597 0.696 0 1 JCAF CC(=O)N[C@H](CCC(=O)O)C(=O)N1CCC=C1[PH](O)(O)C[C@H](Cc1ccccc1)C(=O)O 169685941 OJKUMEJVPQWRBQ-DLBZAZTESA-N 468.443 0.938 0 1 JCAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963217781 HZTUJHWSMPAZIR-QPVPLRCMSA-N 475.505 0.884 0 1 JCAF O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3c[nH]c4ccccc34)C2)C1=O 2356433845 WNFVMNUNHDXEEV-RXVVDRJESA-N 465.554 0.539 0 1 JCAF COc1cc(C=CC(=O)OCc2ccccc2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356482796 UOBTUSOWCOKTCM-GMISPTPDSA-N 462.451 0.336 0 1 JCAF COc1ccc([C@H]2Cc3cccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1OC 2356606435 PTLARODWOGEQLW-MJVRLDNNSA-N 462.451 0.337 0 1 JCAF CC(=O)OCC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@@H]3OC(=O)[C@](O)(COC(C)=O)[C@@H]31)[C@@H](C)C(=O)C[C@H]2O 2356686920 XOZOOVQVAIEERZ-SSSABIHTSA-N 496.509 0.239 0 1 JCAF CN1CCC(N2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)N2CCN(C4=CC=C[CH]N4)CC2)N3C)CC1 2356855592 SNUJZYAMZYBBBC-TZBSWOFLSA-N 484.669 0.041 0 1 JCAF C[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)n1cc(Cl)cn1 9431563 SRFXZBVHYQPYLN-LTRYTXMFSA-N 484.951 0.152 0 1 JCAF NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)c1ccco1 25177719 NPTUBAGXZJKAQT-BJLQDIEVSA-N 490.520 0.686 0 1 JCAF biogenic COc1cccc(C(=O)N[C@H]2[C@@H](n3cnc4c(NC(=O)C(C)C)ncnc43)O[C@H](CO)[C@@H]2O)c1 27527172 QUXBQUFTVADILE-WQLIQUDQSA-N 470.486 0.479 0 1 JCAF Cc1nc(N)nc(O)c1N1CCN(c2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)CC1 29561937 YCTGGWYAZPXKPA-OAHLLOKOSA-N 458.475 0.447 0 1 JCAF CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O3)c2n1 34804809 ODAXSQTYAJHMKC-LYFYHCNISA-N 457.298 0.005 0 1 JCAF O=S(=O)(O)O[C@H]1[C@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)O[C@H](CO)[C@@H](O)[C@@H]1O 38972339 NSGOKDPIHZLAAL-CUYWLFDKSA-N 470.452 0.274 0 1 JCAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN 82084216 UKCSKXWPSHVCAD-AWEZNQCLSA-N 450.473 0.497 0 1 JCAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1 95907426 UKAJTZXDZSPPTQ-VAMGGRTRSA-N 450.536 0.564 0 1 JCAF Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 95907952 RVDWTGCIOVVFDR-SLFFLAALSA-N 477.587 0.346 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1O 238776397 XCKMDTYMOHXUHG-JPVHLGFFSA-N 476.390 0.151 0 1 JCAF endogenous,in-man N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(Br)cnc(Br)c2[nH]1)C(=O)O 587220752 SWRVORUZUMJSHR-RNFRBKRXSA-N 493.112 0.787 0 1 JCAF CCS(=O)(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772604546 DJXUVDUIQQGXRO-UHFFFAOYSA-N 460.564 0.139 0 1 JCAF CN1[C@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(S(C)(=O)=O)cc1 2356349253 AJKAHXARFBVSMY-JMUQELJHSA-N 492.642 0.227 0 1 JCAF COc1cc(C[C@H](CO)c2cc(C=CCO)cc(OC)c2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)ccc1O 2356503237 AKLXCEXECAYESR-SNWJATCLSA-N 492.521 0.551 0 1 JCAF COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C1=C[C@H](NC(=O)c2cccnc2)[C@H](O)[C@@H](O)C1 2356771006 NILXGXXCCGQVFE-TUFLPTIASA-N 451.479 0.358 0 1 JCAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@@H](NCc3ccc(S(C)(=O)=O)cc3)[C@@H]2O)cc1 2356779639 VKEGBOMQPFOGNA-AABGKKOBSA-N 454.570 0.595 0 1 JCAF COc1cc([C@H]2Oc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C=C2O)cc(OC)c1O 2356816280 CZOVIHMVSVXINA-RRWKQDFOSA-N 494.449 0.326 0 1 JCAF CC1=C(C(=O)N[C@@H](CC(C)C)C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)[C@H]2SC1 5923693 WNXSMKUMECQHRB-NRVIRDBHSA-N 474.583 0.846 0 1 JCAF CN(Cc1ccc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 8564792 IMGJLQDFQCFWQP-HNNXBMFYSA-N 454.443 0.997 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)cc3o2)cc1OC 59736842 BEOVASOPYVJANG-CCKUZPFXSA-N 490.461 0.706 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 59737265 JNNRILAYMZYEQB-WVZWDQLJSA-N 476.434 0.362 0 1 JCAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 95797946 QAARBDMIWTWORC-CZAYHTPWSA-N 481.615 0.587 0 1 JCAF CC[C@@H](C)[C@@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)OC1=O 100830085 ZZZCVVSDKFDQJU-VKXCEXFMSA-N 485.578 0.037 0 1 JCAF endogenous,in-man CC(=O)OC[C@@H]1O[C@H](N2C(=O)C(=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 254093788 RKPWDQYPWYNDFD-XZEAGOEVSA-N 477.422 0.299 0 1 JCAF CCN1C[C@@H]2CC[C@H](OC)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](O)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24 255240219 MXTRNUZJGMQISX-FCFRRXDASA-N 479.570 0.306 0 1 JCAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)N[C@H]1CC[C@H](O)CC1 261191059 ZDOFXLSBOOGFCD-VAMGGRTRSA-N 487.605 0.984 0 1 JCAF N[C@H](Cc1nc2ccc(I)cc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587218204 FWBBFUBIQJYMQR-SCZZXKLOSA-N 460.228 0.472 0 1 JCAF CCOC(=O)c1cc(Br)c2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 587222004 XKNNYSAEODIUTL-GHMZBOCLSA-N 485.291 0.806 0 1 JCAF CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1 653786013 QNCPQBFIQUQVFE-LMNWYZMXSA-N 466.506 0.450 0 1 JCAF CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NCCc2ccc(C(=O)N(C)C)cc21 962922218 IRRJOLMUWMBOMN-LUKWVAJMSA-N 492.525 0.933 0 1 JCAF O=C1N=C2NNC(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)=C2[C@](O)(C(F)(F)F)[C@@H]1O 1857546027 MHJKYBXJQUFCAY-IUODEOHRSA-N 466.342 0.667 0 1 JCAF COc1ccc([C@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O 2356305100 NEAWXAXVQDDFJL-WVSDGESRSA-N 478.406 0.084 0 1 JCAF CCC=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1csc(=N)[nH]1 2356426714 HJJRIJDTIPFROI-IINYFYTJSA-N 453.502 0.597 0 1 JCAF COc1c2ccoc2cc2oc(=O)c(C[C@H](O)C(C)(C)O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc12 2356722021 WDDNGOYKRPGWQA-OIFKZHMHSA-N 480.466 0.046 0 1 JCAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@@H]2O)[C@@H]14 2356784492 OTRLHYKIRJOZHW-GOTAAXQKSA-N 479.570 0.306 0 1 JCAF O=C(/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NC[C@H]1CCCO1 95570487 UPEDMMZINLGTQA-MLMMVWBJSA-N 494.508 0.549 0 3 JCAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)o1 13796461 OBNIEVXBFTWVLU-ZBFHGGJFSA-N 477.499 0.303 0 1 JCAF COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@@H](O)[C@@]1(O)C3=O 15150808 REEZZKIGGJZFFU-WTIAFYNJSA-N 472.402 0.315 0 1 JCAF biogenic Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](Nc3ccc(Cl)c[n+]3C)[C@H]2SC1 27524335 CMMDRQLZUSYNOL-BXUZGUMPSA-O 454.945 0.515 0 1 JCAF Cn1cnc2c1c(=O)n(C[C@H](O)CN1CCN(CCCSc3ccccc3)CC1)c(=O)n2C 27711018 FGACXCBYUROJBZ-GOSISDBHSA-N 472.615 0.595 0 1 JCAF CCOC(=O)[C@H](C)NP(=O)(COCCOc1cc(N)nc(N)n1)N[C@@H](C)C(=O)OCC 72179736 AUGZJCWXOYOJGX-RYUDHWBXSA-N 462.444 0.269 0 1 JCAF COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 95885261 QRNOCFVGTMPGIX-CMCXCUNFSA-N 497.614 0.157 0 1 JCAF COCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)(F)[C@@H]1O)C2 96167451 LKUDZOFKOABHPY-VOJFVSQTSA-N 495.449 0.863 0 1 JCAF COc1cccc(CO[C@H]2CCC[C@@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 96169089 DKXQAUQBUSRNHS-BUBAVSPTSA-N 471.514 0.996 0 1 JCAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@]34[C@H]5C[C@@H]6[C@H](O)[C@H]5[C@@](O)(C[C@H]6OC)[C@](O)([C@@H](OC)[C@@H]23)[C@H]14 255235675 MODXUQZMEBLSJD-QLPMSXOHSA-N 467.603 0.271 0 1 JCAF CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@H]2CN1CCOCC1 299879539 KVLRJOGIOLEIDD-HJYGLBAJSA-N 453.532 0.767 0 1 JCAF O=C(CN1c2nc(N3C[C@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)N1[C@H]2CC[C@H]1COC2 1772608988 GGQSBVKROQGRAG-GVRJEKJASA-N 469.464 0.752 0 1 JCAF COc1cc(O)cc([C@H](OC)[C@H](CO)Oc2c(OC)cc([C@H](O)[C@@H](O)CO)cc2OC)c1 2356474654 AVZDBVOFKIRWEX-FIRPJDEBSA-N 454.472 0.932 0 1 JCAF COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21 2356775745 QNCUMYPRRWXUSM-ITUVNPNISA-N 476.434 0.585 0 1 JCAF O=C(NC1CCCC1)OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 27564358 NXPGMHLDKKABEK-RHRATHSCSA-N 482.925 0.969 0 1 JCAF COc1cc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)ccc1O 59729071 XVNKSNSGLVWSFS-KFNDONHISA-N 492.433 0.067 0 1 JCAF COc1cc(O[C@H]2O[C@H]([C@@]3(O)C=C[C@H](N)CC3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 85592535 SSUWEHOEYMJYHT-ZNMCBXOTSA-N 489.521 0.660 0 1 JCAF biogenic,in-vitro CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2S(=O)(=O)c1cn(C)cn1 95881801 WKQWAKOEERQJQB-LMQGHGSNSA-N 487.582 0.590 0 1 JCAF CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]1CO2 95893260 RRCKKFPVDDPSKT-DSKINZAPSA-N 494.614 0.993 0 1 JCAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@H](CO)O1)NCCCN1CCOCC1 95907768 NKCHGUWBEWYPSZ-OPYAIIAOSA-N 476.530 0.450 0 1 JCAF C[C@@H](O)[C@H](NC(=O)c1cccnc1N1CCN(C(=O)CCC(=O)c2ccccc2)CC1)C(N)=O 96913828 QPGSQYBTIDOOLO-IERDGZPVSA-N 467.526 0.358 0 1 JCAF COC(=O)[C@@H](CNCc1ccccc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 253701937 ZNQXSAYKCBOUNZ-XSDIEEQYSA-N 498.584 0.060 0 1 JCAF NC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@H](Oc2ccc(-n3cncn3)cc2)[C@@H](O)[C@H](O)C1 2356315529 ILFFBHSZCVWFDK-YRPNKDGESA-N 469.523 0.341 0 1 JCAF CC(=CCO)CC[C@@H]1C(CO)=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@](C)(CO)CCC[C@]12C 2356662436 QNDFHTCYEMSTPD-OWXZXRMYSA-N 470.603 0.883 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 14505512 WKDMJJFSCAZJHE-JELQSWKKSA-N 478.450 0.368 0 1 JCAF C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15967646 LTBXUHDCVKELTQ-SUNYJGFJSA-N 452.467 0.568 0 1 JCAF biogenic Nc1ncnc2c1nc(SCc1ccccc1)n2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 48999458 TZBPBPNHWQIKEE-VSBTWAGUSA-N 469.416 0.429 0 1 JCAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(I)nc32)[C@H](O)[C@@H]1O 49015802 ADUQODSMIAKKMU-IDTAVKCVSA-N 461.260 0.397 0 1 JCAF COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(=O)c2c1O 59769062 APJIFUZPDHNQGN-LPMHQCNZSA-N 462.407 0.792 0 1 JCAF O=C1[C@@H]2[C@@H]3CS(=O)(=O)C[C@@H]3[C@H]2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1 253669575 GKWVTDIQUDJZFN-QKPAOTATSA-N 467.979 0.308 0 1 JCAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](N)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO)N1 587743839 FNZXFNVKDMBAAC-MTXBBSSHSA-N 465.316 0.063 0 1 JCAF CCN1C[C@H](C(=O)O)[C@]2(c3ccc(C)nc31)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963219826 UOUSFZJTSASAIO-PITYFXLSSA-N 450.499 0.655 0 1 JCAF Cc1c(C(=O)N2CCN(S(=O)(=O)C3CCCCC3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857592700 AJBVOCPOUQPGPR-UHFFFAOYSA-N 473.559 0.937 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 2356330901 WEEZVJTVAXLKHR-ABOYLXANSA-N 462.407 0.792 0 1 JCAF COc1cc([C@H](Oc2ccc(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)cc2)[C@H](O)CO)cc(OC)c1O 2356572696 KEHHDVAPJYKAGP-XWQURZDVSA-N 486.521 0.915 0 1 JCAF CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]1CCCN2C(=N)NC(=N)N[C@@H]12 2356793098 HARWFBRXTCPOLU-QBPKDAKJSA-N 450.588 0.037 0 1 JCAF Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2F)c(=O)[nH]1 29209184 FFHQYDNSOGJVFH-CYBMUJFWSA-N 450.427 0.166 0 1 JCAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@@H]3CCN(C(=O)CO)C3)c2c1=O 115622075 CMGLBGCOVVEJIX-QGZVFWFLSA-N 464.526 0.837 0 1 JCAF CC(=O)O[C@H]1C(=O)O[C@H]2O[C@@]34C(=O)O[C@H]5C[C@@H](C(C)(C)C)[C@]21[C@@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O 136066288 QXTXQZFLGPPLLX-HQNIUVPRSA-N 450.440 0.231 0 1 JCAF CN=c1nc2c(c[nH]1)c(-c1ccc(N3CCNCC3)nc1)nn2Cc1cn([C@H]2CCCC[C@H]2O)nn1 1857639020 BCRKHZOTHAYHEP-VQTJNVASSA-N 489.588 0.877 0 1 JCAF O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 2356438612 MWQQQDCTBFECSA-DENWASCKSA-N 460.391 0.073 0 1 JCAF O=C1CCc2ccc(cc2)Oc2cc(ccc2O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@H](O)C1 14587476 ZCLOSPRRESYYGY-GYVQRCPZSA-N 474.506 0.857 0 1 JCAF CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O 26503777 VJKNBDCIDUNQLS-HZPDHXFCSA-N 450.492 0.705 0 1 JCAF Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2SC1 27764987 QNJVDZUXRBFPRA-SMDDNHRTSA-N 452.543 0.345 0 1 JCAF CC[C@@H](C)[C@H](N)C(=O)OCC(CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)[C@H](C)CC 29549013 RBHOGQILJNHZHG-VDERGJSUSA-N 479.582 0.954 0 1 JCAF COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O 59729096 BTJRGZAHDXFZLW-KFNDONHISA-N 490.417 0.082 0 1 JCAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 95678100 XLDWFJCTUAPIOT-NZSAHSFTSA-N 471.551 0.017 0 1 JCAF CNc1cc(=Nc2cccn(-c3cc(C)n(C)n3)c2=O)[nH]n2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12 1857560543 HQUSOQAEDDQGLX-GXTWGEPZSA-N 451.466 0.970 0 1 JCAF CS(=O)(=O)N[C@@H]1CCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)C1 1857567257 HJYSQORNBGTBRJ-CQSZACIVSA-N 490.615 0.521 0 1 JCAF COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356499744 JSUJHPSAVAWXEN-RNZCHXPYSA-N 462.407 0.059 0 1 JCAF O=C(NCc1cccc(F)c1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)c1cnccn1 95879669 DIYSKDOZUATCFR-NTSGDEEZSA-N 463.469 0.898 0 3 JCAF COc1cccc(NC(=O)N2CCN3C(=O)[C@@H]4C[C@H](NC(=O)NC(C)C)CN4C(=O)[C@@H]3C2)c1 4277725 VBCXYIMPBWRWQR-SZMVWBNQSA-N 458.519 0.431 0 1 JCAF biogenic CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)c(F)c1)NC(=O)CCC(=O)O 13472216 XRSYFJAMVYSLJB-CQSZACIVSA-N 470.450 0.941 0 1 JCAF COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3c2=O)cc1 14811850 YLYJXNTZVUEFJZ-FXILAVBZSA-N 460.435 0.656 0 1 JCAF endogenous,in-man COC[C@H](C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)OCC(CO)COC3=O)C1 27307608 FQDRTTRJMQIQNG-SOLHMLEESA-N 483.558 0.464 0 1 JCAF COCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1 95885902 CHDWOLRJOKXHRR-AKHDSKFASA-N 456.561 0.446 0 1 JCAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 101477813 DDDLQKAFLLKVKU-LLSZRQSJSA-N 486.543 0.909 0 1 JCAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)N(C)C)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103251713 HHRZZSDAFIFWNE-UZLBHIALSA-N 494.552 0.946 0 1 JCAF C[C@H](C(=O)N[C@H]1CCC[C@@H](C(=N)N)[C@H]1O)N1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O 140487114 BIOWNVOXFGFXII-GYFISPQKSA-N 479.603 0.067 0 1 JCAF 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CNC[C@@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95857522 QKNVOCCOOAXREN-HMFYCAOWSA-N 462.591 0.716 0 1 JCAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1 95864824 HNWBQPFXVYJRDT-URFJDIBFSA-N 489.569 0.767 0 1 JCAF O=S(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 96167349 LEEYWVRRMRGJIX-SDBHATRESA-N 463.900 0.663 0 1 JCAF CCCCO[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](OCCCC)[C@H](OCCCC)[C@H]2N)[C@@H]1O 96932006 PJQFETHNBPREFO-IHHWIRSWSA-N 490.686 0.358 0 1 JCAF C[C@@]1(O)[C@H](O)[C@@H](COS(N)(=O)=O)O[C@H]1n1cnc2c(N[C@H]3CCc4ccccc43)ncnc21 117153158 YCXVSNMPFFDWAK-HHGNXTJHSA-N 476.515 0.155 0 1 JCAF CC1(C)[C@H]2CC[C@H](C(=O)CCOc3nc(N)c4ncn([C@H]5O[C@@H](CO)[C@H](O)[C@@H]5O)c4n3)[C@H]1C2 261097717 FTDMBMYJUDDWSO-OHAFRJFASA-N 461.519 0.430 0 1 JCAF C[C@H]1CC2(CCN(C[C@@H](O)c3ccc4c(c3)-c3nnnn3C4)CC2)C(=O)N1C1=CC(=O)OC1 653823296 XRCXFEMZIGWHDU-IFXJQAMLSA-N 450.499 0.879 0 1 JCAF CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(CCCN2CCCC2=O)C(=O)[C@H]2C[C@@H](O)CN23)cc1 2356289842 BCKLPTIDUFOYQY-NHCUHLMSSA-N 483.569 0.016 0 1 JCAF NC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@H](Oc2ccc(-n3cncn3)cc2)[C@@H](O)[C@@H](O)C1 25194381 ILFFBHSZCVWFDK-MUGJNUQGSA-N 469.523 0.341 0 1 JCAF biogenic CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4ccc(F)cc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 40900295 PMGJXVWIBUZQGY-NXWXRZEISA-N 459.434 0.964 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3cc2OC)[C@H](O)[C@@H](O)[C@@H]1O 45337616 DLJLFDXOGYMFKB-KHYDEXNFSA-N 458.419 0.828 0 1 JCAF O=c1[nH]c(N[C@H](CO)c2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 58660419 PJRDXCSKOSXVOB-XJFOESAGSA-N 467.375 0.023 0 1 JCAF in-vitro COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O 85948413 UXXAEVMOIUAYQT-SHPVQTSASA-N 462.407 0.792 0 1 JCAF biogenic,in-vitro COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@@H]2N(S(C)(=O)=O)[C@@H](C(=O)NCC2CC2)[C@@H]1CO 95884492 WJZKQLYLFQXOJV-RPHTVSPISA-N 487.578 0.973 0 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0 1 JCAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)OCCN(CCN)CCO 82084126 OJMJGJBYOPGYLK-MRXNPFEDSA-N 499.615 0.125 0 1 JCAF C[C@@H](OS(N)(=O)=O)[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 117140736 WTHVKASWJDJTSW-RKXAXZPRSA-N 476.515 0.154 0 1 JCAF COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 238784098 MMTXJEZUWWPMDK-JTJFMMGNSA-N 464.423 0.445 0 1 JCAF Cn1c(COc2ccc(C[C@@H](C(N)=O)S(C)(=O)=O)cc2)nc2ccc(OS(=O)(=O)O)cc21 299854399 YASNNRCADKAICW-KRWDZBQOSA-N 483.524 0.775 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc(C)nc2[nH]1 587225956 QQORVEVRFDHXDE-GLJUWKHASA-N 459.551 0.759 0 1 JCAF OCCN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@@H](CO)O2)CC1 61904537 SLVKPSYZGVAJDM-GHTZIAJQSA-N 497.556 0.061 0 3 JCAF Nc1nc2c(c(=O)[nH]1)S[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)CN2 26571222 KXVFDIDJQOTBSL-CHWSQXEVSA-N 461.500 0.919 0 1 JCAF CNC(=O)[C@@H](Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 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CCCCC[C@@H](C[C@H](O)CCc1ccc(O)c(OC)c1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85800645 IJSYHUFAWPXPKA-KNYXKOKPSA-N 458.548 0.850 0 1 JCAF in-man CCN1[C@H](C(=O)NCCc2cn(C)cn2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 95879851 QGXVPMWITJYLKG-RLBLXZPPSA-N 462.554 0.986 0 1 JCAF CC(=O)N[C@H](Cc1c[nH]c2ccc(F)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O 299829017 PDIWOGGBDMHYSI-LEWJYISDSA-N 467.501 0.683 0 1 JCAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(N)nc2[nH]1 586938952 YDPREUMSJWEAOT-JTQLQIEISA-N 460.925 0.748 0 1 JCAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(c1ccc(O)cc1)O2 587408686 NSZFJJHQPPHOOO-LBHZJFBASA-N 475.494 0.350 0 1 JCAF Nc1ncnc2c1c(Sc1ccccc1Cl)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O 1857574440 PKBYHTLNWSKTJB-LKGUXBDMSA-N 488.935 0.052 0 1 JCAF C[C@]12CCC[C@@]3(C)[C@H]1[C@H](C=C1C[C@](C)(CCO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]13O)OC2=O 2356709758 UFIYTKPJQJCGSC-ATVSDERXSA-N 496.597 0.792 0 1 JCAF CNC(=N)N1CC[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356864015 UUCVWZWYRSXHRH-ZUHXUUMQSA-N 464.607 0.629 0 1 JCAF COc1cccc(NC(=O)N2CCN(C(=O)c3cncnc3)[C@@H](C(=O)N[C@@H]3CCCNC3=O)C2)c1 25429671 WFRFJZBCIKQKER-RTBURBONSA-N 481.513 0.239 0 1 JCAF biogenic CN(C)c1ncnc2c1ncn2C[C@H]1CC[C@@H](COC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1 26725281 GQOFRUGOOYLXJU-ZNMIVQPWSA-N 475.554 0.751 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O 84154202 UXXAEVMOIUAYQT-OSEMTFJBSA-N 462.407 0.792 0 1 JCAF biogenic,in-vitro CNC[C@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95838335 CHBVISFKEYYRMC-YZVOILCLSA-N 465.576 0.589 0 1 JCAF CS(=O)(=O)N1[C@H]2CC[C@H]1CN(Cc1cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n1)C2 101647083 NBIFVNXEEGWMQO-ROUUACIJSA-N 499.601 0.213 0 1 JCAF NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4c(F)ccc(F)c43)ncn2)[C@H](O)[C@@H]1O 114582458 GBCVKWRKAADQSI-INWXXUQJSA-N 471.486 0.597 0 1 JCAF C[C@H]1CN2c3c(cc4c(C(=O)NCC(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 142003998 KZVFTFMKZAUXKO-DELOJEAUSA-N 495.414 0.853 0 1 JCAF CC(=O)OCC1=C2/C(=C\[C@]3(C)CC[C@@](O)(O3)[C@](C)(O)C[C@@H]2OC(=O)/C(C)=C/CO)OC1=O 238782618 QZSKQGHLNILVQX-PLXRPXGRSA-N 452.456 0.550 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1 2356467017 ZWVNKIJIVBIMSW-KOVVAJLHSA-N 460.391 0.445 0 1 JCAF CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)O[C@@H]1CO 2356782334 DRNKLAZUHQQSNP-PMAMDCHESA-N 458.419 0.915 0 1 JCAF CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O 1530562 JTWOMNBEOCYFNV-BCUIYNNISA-N 461.500 0.094 0 1 JCAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)O 13581426 RFWXOWAZWJAPIW-BDTNDASRSA-N 496.564 0.667 0 1 JCAF N=C(N)NCCC[C@H](NC(=O)OCCCCCn1cnc2c(N3CCC3)ncnc21)C(=O)O 26742102 AUWWRUFMVUNTDQ-AWEZNQCLSA-N 461.527 0.649 0 1 JCAF CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)[C@H](C)O)NC(=O)[C@H](C(C)C)NC1=O 43026988 CXMBFUMTPNXCMT-AMQGKWNKSA-N 474.602 0.511 0 1 JCAF biogenic COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1OC 59766572 RUUMZWCRPHTBAN-LABPDXNZSA-N 492.433 0.800 0 1 JCAF biogenic COc1cc([C@@H]2[C@@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)C3=O)ccc1O 100061296 CYGIJEJDYJOUAN-GATGKMRFSA-N 482.441 0.991 0 1 JCAF NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C1=C[C@H](NC(=O)Nc2cccc(F)c2)[C@H](O)[C@@H](O)C1 2356311019 BRYIOFCIRORLDV-TUFLPTIASA-N 468.485 0.807 0 1 JCAF Cc1ccc(CCNC(=S)SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)cc1 5810507 BFMSDLIJECEVBE-HUUCEWRRSA-N 484.600 0.023 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc(OC)c1O 14779796 MJMGQZTXKNKYCG-BFMVRKEASA-N 462.407 0.706 0 1 JCAF endogenous,in-man CC(=O)OC[C@@H]1O[C@H](Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 15058150 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COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCOCC4)CC[C@H]32)c1 95885000 MFNXNIDAQJZFHL-YRLHULLVSA-N 484.571 0.242 0 1 JCAF COc1ccc2c(c1)OC(=O)C=C(c1ccc(O)cc1)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 145700514 UAZRROBGAZKAFE-GUPOWHDASA-N 474.462 0.131 0 1 JCAF COc1cc(C(=O)O[C@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O 238743261 NNIPMYIDMKBMBF-OOULBGLYSA-N 492.433 0.836 0 1 JCAF CO[C@@H]1[C@H](S[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C 253738020 PHOBJZKIEGCBRB-CLXJZLQBSA-N 493.578 0.085 0 1 JCAF in-vivo O=C(CCc1ccc(O)cc1)C[C@@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356386606 PVPDIJGSCANSAG-QCPNHMKVSA-N 476.522 0.808 0 1 JCAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc2c1 2356576200 QZBZMHBKELXHBZ-QCKABWCNSA-N 476.390 0.151 0 1 JCAF O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12 11582466 BAIAFWNWTHLWBX-HMWDHGCWSA-N 458.419 0.410 0 1 JCAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O 27644096 GKMIMMIVGJGXPV-PCCBWWKXSA-N 482.537 0.277 0 1 JCAF CCCCN1C(=O)C2=C(N=C(c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)NC2)C1=O 40391334 ONRSWEQHXTVXED-UHFFFAOYSA-N 489.598 0.794 0 1 JCAF CN[C@@H](C)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21 64754797 CUIUOWXBMOEDGZ-KNTRFNDTSA-N 458.559 0.827 0 1 JCAF Nc1nc2c(ncn2[C@H]2C=C[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C2)c(=O)[nH]1 95543057 CQCAEOCIDCCJDQ-BQBZGAKWSA-N 487.195 0.162 0 1 JCAF CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)C[C@H](O)CC(=O)CC(=O)CC(=O)CC(=O)SC 100901105 AVPCFSKPNCJHHT-SFHVURJKSA-N 484.523 0.711 0 1 JCAF Cn1nccc1-c1ccc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2c1 145498144 AORMSOBXEPCIKU-CQSZACIVSA-N 457.559 0.187 0 1 JCAF COc1ccc(CN2C(=O)[C@H]3C[C@H](O)CN3C3(CN(C4CCN(C(C)=O)CC4)C3)C2=O)cc1 2356320865 SVUUCYMZZNXTDK-PZJWPPBQSA-N 456.543 0.065 0 1 JCAF CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](O)[C@@H]5[C@](OC(C)=O)(C[C@H]6OC)[C@@H](C[C@@H]23)[C@@H]14 2356448218 UUHZKVIQJFNQRQ-NHFWEWRASA-N 495.613 0.188 0 1 JCAF CC(=O)O[C@H]1[C@@H](O)C[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@H]2[C@@H]1O 2356659993 AONGXMHJCBLQLD-SJLDCSISSA-N 490.549 0.904 0 1 JCAF O=C1O[C@H](C(=O)O)c2cc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(-c4ccccc4)ccc1c23 2356676022 KUYMUCQWUSNZOX-DQZBFUEFSA-N 498.440 0.687 0 1 JCAF NC(=O)C1CCN(C(=O)[C@@H]2C[C@H](O)[C@H](O)[C@H]3N=C(Nc4ccc(-n5cccn5)cc4)S[C@@H]23)CC1 2356815160 CPGHHZCMYCQGIE-RMMWZPCPSA-N 484.582 0.590 0 1 JCAF CN(Cc1ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc1)c1cnc2nc(N)nc(N)c2c1 29223186 OCUWNHFCHDFFHC-OAHLLOKOSA-N 452.475 0.274 0 1 JCAF N[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)CCO2 40488931 VBTSWKSDPOGNAS-YZVOILCLSA-N 488.551 0.270 0 1 JCAF COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(O)c3)oc2c1 59768317 LGAKAIOHJMLVPM-AHFLRQMRSA-N 492.433 0.067 0 1 JCAF Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 95604351 ADNYLXRIKBBTKJ-VAMGGRTRSA-N 475.571 0.122 0 1 JCAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H]1CN(C)C 95820229 VAMOLUILHYBAHM-YRNRMSPPSA-N 479.603 0.932 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H]1O 95912572 XRBZTOWOCGDQLT-HQRIKFMLSA-N 460.391 0.965 0 1 JCAF biogenic,in-vitro NCCCNCCCCNCCCNCCCNCCCNC(=O)Cc1ccc(O)cc1O 169352994 KCZQLUXTLDDORX-UHFFFAOYSA-N 466.671 0.414 0 1 JCAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCC4(CN5CCOCC5)CC4)nc23)N1 205032561 LDSYBLNRDRBJID-DHDCSXOGSA-N 453.507 0.403 0 1 JCAF Cc1nc(-n2cnnn2)ccc1[C@H](O)CN1CCN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC1 205498062 JEASHQWBJCYHJN-FCHUYYIVSA-N 479.541 0.729 0 1 JCAF COc1cc(CNC(=O)CCCCCCNC(=O)c2ncn3c(=O)n(C)nnc23)ccc1O 1857577477 IBNPIMWLVSQZNU-UHFFFAOYSA-N 457.491 0.534 0 1 JCAF CC[C@H](C)[C@@H]1NC(=O)[C@H](N)Cc2cc(ccc2OC)C=CNC(=O)[C@@H]([C@](C)(O)CC)NC1=O 2356600468 NBZMOAICLBHIFC-UMEFUJMASA-N 460.575 0.842 0 1 JCAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]1OC2=O 2356631098 OZUWMGYUFLRSKQ-HLFHEINLSA-N 474.418 0.769 0 1 JCAF O=C1NC[C@H](CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)N2C[C@@H](NCc3ccccn3)C[C@@H]12 2356853251 QLZRMENQMVSSDI-FKBYEOEOSA-N 464.594 0.199 0 1 JCAF COC(=O)[C@@H]1CN(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(C)cc1 96019661 QSOQXWNWDHLPGR-FQEVSTJZSA-N 493.586 0.539 0 3 JCAF COC(=O)CCCn1cc(CN2C[C@@H](N3CCN(Cc4ccccc4F)CC3)CS2(=O)=O)nn1 96020862 MFJTZCSTGGNBOJ-HXUWFJFHSA-N 494.593 0.702 0 3 JCAF CCN1C[C@]2(CO)CC[C@H](OC)[C@]34[C@H]5C[C@H]6[C@H](OC)[C@H]5[C@](O)(C[C@H]6OC)[C@](O)([C@@H]13)[C@H](OC)[C@@H]24 263591894 YOTUXHIWBVZAJQ-DFTZZCTISA-N 467.603 0.271 0 3 JCAF COc1cccc(NC(=O)N2CCN(C(=O)c3cnccn3)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)c1 5434149 GVJTYQIFOKWFTP-HKUYNNGSSA-N 481.513 0.239 0 1 JCAF biogenic Nc1nc(SCC(=O)c2ccc(Cl)cc2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 17310761 QDBRUZPWLQYBHM-CVGURMSBSA-N 451.892 0.648 0 1 JCAF O=C(CN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(C(=O)c2ccc(C(F)(F)F)cc2)cc1 27996888 KPRDTPVQOKIPRE-CMWLGVBASA-N 485.411 0.231 0 1 JCAF CO[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 40980561 RUSXEZDHZQNDSF-GJZGRUSLSA-N 461.475 0.693 0 1 JCAF Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2C 43127996 HDBSRIGJXCCCTQ-RUZDIDTESA-N 488.504 0.746 0 1 JCAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)NCCN3CCCCC3)O[C@H]2CO)cc1 95677361 VUOOERVJSWLFKU-NRSPTQNISA-N 451.589 0.950 0 1 JCAF Nc1nc(O)c2c(n1)NCC(CCN[C@H]1CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1)=N2 100782696 SZZBWCDZGFKXKG-GVXVVHGQSA-N 463.495 0.235 0 1 JCAF COc1ccc(O[C@H](COc2ccc(O)cc2)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 473083289 NWIZBYWAZGVXLK-UQOPEDAQSA-N 452.456 0.044 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2c(Cl)ncnc2[nH]1 587222847 JFMODUBGGQLLGW-WDMOLILDSA-N 480.957 0.499 0 1 JCAF CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(OS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O 1857542635 BCMJYZVTFDNDOH-YMQHIKHWSA-N 467.496 0.015 0 1 JCAF COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3OC)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356333244 PCTNEFCKNGGWDK-ZADIZFFCSA-N 478.450 0.558 0 1 JCAF CC(=O)O[C@H]1[C@@H](O)C[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4(C)[C@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@H]2[C@@H]1O 2356659995 AONGXMHJCBLQLD-ZVINNOIWSA-N 490.549 0.904 0 1 JCAF CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](C)C(N)=O 13493357 MXVVAGQPNRFTPO-FIRPJDEBSA-N 455.559 0.388 0 1 JCAF CNc1nc(Cl)nc2c1ncn2[C@@H]1CO[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1 13805583 NOPLFWLKJAVVPL-BIIVOSGPSA-N 473.703 0.439 0 1 JCAF NC(=O)CCNC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2cccs2)CCN1C(=O)c1ccco1 25177571 RUEURWPWDVTIRV-OLZOCXBDSA-N 454.530 0.284 0 1 JCAF biogenic NC(=O)CCNC(=O)[C@H]1C[C@@H](SCc2ccc(F)cc2)CCN1C(=O)COCC(=O)O 25204168 RHPGIVJUXNJJJC-JKSUJKDBSA-N 455.508 0.511 0 1 JCAF biogenic O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)C(=O)O 35802305 GUNPTUQXZIVQBT-UWVGGRQHSA-N 480.211 0.610 0 1 JCAF in-vitro CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)C(=O)NC1CC1 84759593 NLGCRPNMTFOQBJ-HZEGPAAWSA-N 488.585 0.978 0 1 JCAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 101477815 DDDLQKAFLLKVKU-KWAFVZMTSA-N 486.543 0.909 0 1 JCAF O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257517019 PVPDIJGSCANSAG-VVQSFYORSA-N 476.522 0.808 0 1 JCAF CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356465328 NNXPLQGRXAEURH-PNFJTSARSA-N 462.591 0.753 0 1 JCAF COc1cc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc(OC)c1O 2356673453 OPOXKCGDGZJWHI-KMRIWGIYSA-N 492.433 0.067 0 1 JCAF N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2Cc2ccccc2)cc1 13777992 ANNPMNNWQBXABY-SFHVURJKSA-N 451.483 0.067 0 1 JCAF COc1c2c(cc3occ(-c4ccccc4O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(=O)c13)OCO2 14759052 OJVQRMQOMTVQTL-QKZKXAEISA-N 474.418 0.376 0 1 JCAF endogenous,in-man COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O 40412761 UXXAEVMOIUAYQT-UFGFRKJLSA-N 462.407 0.792 0 1 JCAF biogenic,in-vivo CCOC(=O)[C@H](CC(C)C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 43011257 IEGWVOBNEGJWTE-GVXFURJBSA-N 460.424 0.565 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 59731853 LYFXRHUNCZZUTQ-DODNOZFWSA-N 474.418 0.621 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 59735196 VSFKAJPKOFGJTH-WFMNFSIZSA-N 462.407 0.059 0 1 JCAF CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCN(C)CC3)O[C@@H]1CO2 95893259 RRCKKFPVDDPSKT-SLYNCCJLSA-N 494.614 0.993 0 1 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C[C@H](O)[C@H](NC(=O)c1cc2c([nH]c3ccc(O)cc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O 2356596438 HYBYPROKTWYUIQ-SLIIYKDFSA-N 498.492 0.994 0 1 JCAF O=C(NC1CCCCC1)OC[C@H]1O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 27564448 TWWXKGOURYFUSA-NXDVGTENSA-N 462.507 0.705 0 1 JCAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)c3ccccc3OC(C)=O)CS(=O)(=O)[C@H]12 27898269 DFCYOIXYVVQHDD-PKOBYXMFSA-N 495.506 0.976 0 1 JCAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2CCN(S(C)(=O)=O)CC2)CC1 43018554 XDRBJZPCDZQUAX-UHFFFAOYSA-N 474.027 0.702 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 59774215 WKDMJJFSCAZJHE-KDQFFHPLSA-N 478.450 0.368 0 1 JCAF C[C@@H]1O[C@H](C)CN2c3c(cc4c([S@](C)=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 143335303 XKCVSPQEFVJYLX-OHHWPIQISA-N 450.448 0.595 0 1 JCAF O=C(OC[C@H]1O[C@H](OC(=O)c2cccnc2)[C@H](O)[C@@H](OC(=O)c2cccnc2)[C@@H]1O)c1cccnc1 238768357 JLZWYUXMTLPXHD-PERZLDATSA-N 495.444 0.558 0 1 JCAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@H](C)C[C@@H]3OC(=O)[C@@H](CNC[C@H]4CCCO4)[C@H]3[C@H](O)[C@H]12 299876918 GLLDERRIAUPARM-GJNBZJEZSA-N 453.532 0.813 0 1 JCAF CC(=O)N(CCc1cc2c(O)nc(=N)[nH]c2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 1857545628 UPENPAQNDNZZTP-INIZCTEOSA-N 484.469 0.719 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4OC(C)=O)cc3o2)cc1 2356478625 LADIAAQZFHPJSX-NZURDFQBSA-N 488.445 0.924 0 1 JCAF CC1(C)Oc2cc3c(cc2C[C@H]1O)C[C@H](c1cc(O)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1)C3 2356629481 GTMUBZIPGYEONJ-QIRFEOGISA-N 488.533 0.528 0 1 JCAF N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2c1NCCC2)C(=O)N1CCC(CCO)CC1 13801842 WCTDDTRLXFWBRY-SFHVURJKSA-N 480.635 0.576 0 1 JCAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2S(=O)(=O)C1 26507840 FUWVUMDYNCHLKY-MAUKXSAKSA-N 484.552 0.531 0 1 JCAF CCSc1nc(N)c2ncn([C@@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1 29390183 WYMMGKNLNDNKTC-RNJXMRFFSA-N 471.325 0.395 0 1 JCAF CC(C)CCOC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 43021353 CRDMWEIYTRGZRE-DROVRYRQSA-N 460.424 0.565 0 1 JCAF COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 45097108 ZVIIYPXWZIMUGT-FLBJZNCPSA-N 476.434 0.403 0 1 JCAF biogenic,in-vitro COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3o2)ccc1O 59734473 QVCRFTYZNLYWPZ-WFMNFSIZSA-N 462.407 0.059 0 1 JCAF O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 95906074 ODPBSEVTJBXXEN-YZGWKJHDSA-N 455.552 0.781 0 1 JCAF O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1 95907977 UJHVJOLUCVEDGK-QXAKKESOSA-N 473.567 0.241 0 1 JCAF CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3)ccc2s1 144028198 XJQVBEMBOAVUJA-HNNXBMFYSA-N 472.545 0.988 0 1 JCAF Cc1cccc(-n2c(SCC(=O)[C@H]3C(=O)NC(=O)N(C)[C@H]3N)nnc2N2CCOCC2)c1 208710239 UNPHJKXEHQUQQM-HZPDHXFCSA-N 459.532 0.156 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([C@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H](O)[C@H](O)[C@H]1O 257435900 HKUBLIRXXFRGKE-XJZBYQAASA-N 460.435 0.848 0 1 JCAF endogenous,in-man CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc3cn[nH]c3cc2[nH]1 587221751 JFNNEDBKQIDMAS-AHIWAGSCSA-N 484.561 0.932 0 1 JCAF CN(C)S(=O)(=O)c1c(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)ccc(F)c1F 1857637593 ZEVLDMFFBCKSHX-UHFFFAOYSA-N 472.470 0.673 0 1 JCAF Cc1cccc(O)c1C(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=N)O)C[C@H]1NC(=O)c1cccc(O)c1 2356335040 SAMSFFYLHHWKPS-ZAMIHWKFSA-N 460.439 0.734 0 1 JCAF Nc1nc(O)c2c(n1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCP(=O)(O)O)C(=O)O)cc1)C2 13454625 SGOILMDABCVEJA-HZMBPMFUSA-N 480.418 0.212 0 1 JCAF COC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 26821624 FHXSQTSKUZXNKK-RDJZCZTQSA-N 464.519 0.238 0 1 JCAF Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCC3CCN(C(=N)N)CC3)c2=O)cc1 29242880 FYBMKIHEKBWKGO-UHFFFAOYSA-N 474.587 0.988 0 1 JCAF COc1cc(-c2coc3c(OC)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)ccc1O 59729149 LACQUZXTVNKQKI-QCUMIWAISA-N 492.433 0.067 0 1 JCAF COc1cc(OC)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)oc2c1 59736458 UNGVNKDKEMZSGJ-LHLZYUOTSA-N 460.435 0.656 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)ccc1O 59761404 ABISKBDTONDAOJ-RWMNSCGUSA-N 492.433 0.067 0 1 JCAF Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@@H]21 95885453 AWPWAXOXJYEHIS-ZGXWSNOMSA-N 468.572 0.542 0 1 JCAF C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5CCOCC5=O)ncnc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 1857573441 IMQAVRJJGMDPBU-LIBAHTEVSA-N 498.471 0.023 0 1 JCAF O=C(NCCO)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O 1857614493 AWXOZEOHMQXOAJ-NQNJJODYSA-N 462.938 0.472 0 1 JCAF O=C(NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@H]2[C@@H]1O)Nc1cccc(Cl)c1 2356288448 DPTVFELUDHEANY-WCWVYFQPSA-N 487.962 0.394 0 1 JCAF COC(=O)[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@@H]1O 2356384789 NIGRLUARGZNKAW-ARXXEPJESA-N 460.391 0.272 0 1 JCAF COC(=O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 5811734 XXKIWCKZQFBXIR-YIUJWAEMSA-N 460.391 0.231 0 1 JCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O 12405932 DYMZKXRKZCVAFC-QCUYGVNKSA-N 457.447 0.234 0 1 JCAF CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1=CCCNC1)C(C)C 13648767 BXLPVDLKQKJPLI-YOZGGUIQSA-N 480.606 0.174 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc(OC)c1O 14779833 JGXFMIJHKASCIZ-GEFFGTOZSA-N 492.433 0.067 0 1 JCAF endogenous,in-man C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CNCC(N)=O)cc4)C3)[C@H](C)[C@H]12 40503946 PUTFOTFAIAOYMJ-YBDLWFEBSA-N 474.583 0.551 0 1 JCAF OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O 84729940 MLVBKMOSUGBAHO-WVSUBDOOSA-N 480.447 0.783 0 1 JCAF O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc12 85914213 LPGWQGDUKIPAME-STOMIDSBSA-N 484.505 0.424 0 1 JCAF in-man CC1(C)N([O])C(c2ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc2)=[N+]([O-])C1(C)C 102972351 NOQYAEOVPIVXOB-HNNXBMFYSA-N 463.515 0.373 0 1 JCAF Cc1sc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2c1CN1CCN(C(=O)[C@H](C)O)CC1 205717221 OXWKJDBKMVAQIH-AWEZNQCLSA-N 498.613 0.901 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356441557 WUNUUGOHRCMFOC-NXYNNRPJSA-N 492.433 0.067 0 1 JCAF COC(=O)c1c(CCC(C)(C)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c2ccccc2c1O 2356607748 PMTGKELFEYERSY-WPISCAEJSA-N 466.483 0.565 0 1 JCAF N=c1[nH]cc(C(=CCNC(=O)c2ccc[nH]2)c2[nH]c(=N)[nH]c2C=CCNC(=O)c2ccc[nH]2)[nH]1 2356654002 UIUKTEOACXDSQE-UHFFFAOYSA-N 460.502 0.919 0 1 JCAF CC(=CCO)CC[C@@H]1C(CO)=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@](C)(CO)CCC[C@@]12C 2356662435 QNDFHTCYEMSTPD-MARWTXRWSA-N 470.603 0.883 0 1 JCAF COc1cc(OC)c2c(O)c3c(cc2c1)[C@H](O[C@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O)[C@@H](C)OC3 2356722422 GZGHNNRPAZRWMW-AQNNJDITSA-N 466.483 0.993 0 1 JCAF CN(C)c1ccc(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 2356831092 JLZYTMHTLBRPKO-FVVUREQNSA-N 461.588 0.470 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(OC)cc4)oc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 15063068 NCDRCVIENURMRZ-DDTUGOMQSA-N 474.418 0.534 0 1 JCAF COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H]1CN(S(C)(=O)=O)CCN1C(=O)C1CCCCC1 25421903 UNDOLKFGOKEKCX-RBUKOAKNSA-N 480.587 0.335 0 1 JCAF biogenic COC(=O)/C=C1\S[C@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C(C(=O)O)=C1COC(C)=O 28231920 ASNZLGQBFRJTPE-VQMVDOCFSA-N 466.493 0.649 0 1 JCAF O=C(OCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2c1-c1ccccc1C2=O 40391355 DOSKEJRUZAUVBR-JZWLZXDTSA-N 458.463 0.652 0 1 JCAF CN(C[C@H]1CN(C)c2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 169342236 HSPOLTOVKJJDMF-JSGCOSHPSA-N 472.506 0.056 0 1 JCAF NC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@H](CO)[C@@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2ccccc12 210882413 ZLRYUBKFHLADGS-FESDDOHESA-N 480.352 0.796 0 1 JCAF COc1ccc([C@@H]2CCc3ccc(OC)c(CCO)c3O2)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 238776653 UJLCZLKAMXZMNN-PVPXYXBZSA-N 492.521 0.484 0 1 JCAF NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C1=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@@H](O)C1 2356311021 BRYIOFCIRORLDV-XSDIEEQYSA-N 468.485 0.807 0 1 JCAF COc1ccc([C@@H]2CCc3c(cc(O)cc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)cc1OC 2356534408 ZNWIOJJMPZWSQO-AIMJSDGRSA-N 464.467 0.654 0 1 JCAF CC(C)[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356599993 URUIEQUZIRSXKL-QDOIMOTRSA-N 469.498 0.673 0 1 JCAF O=c1c(-c2ccc3c(c2)OCCCO3)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2356731860 IENZDLRFOZZESC-MENZVKOBSA-N 472.446 0.800 0 1 JCAF Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1 3814027 HKBQMUGJGVGZIB-UHFFFAOYSA-N 474.587 0.820 0 1 JCAF C[C@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 28265365 BEYZYYLWBYDYNB-DFBGVHRSSA-N 472.502 0.875 0 1 JCAF COC(=O)c1ccc([C@H]2CCO[P@@](=O)(OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@@H](O)[C@@H]3O)O2)cc1 40575446 KBGCHXHTGYYBMH-MVAWIDIWSA-N 497.397 0.534 0 1 JCAF CN(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@H]2CCC[C@@H]21 49552095 CBVHABPIJRFHAV-ZFWWWQNUSA-N 497.599 0.955 0 1 JCAF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]2O 238760176 QSYDZIDOMAOKDV-TVWFQPORSA-N 464.467 0.789 0 1 JCAF CCCCC[C@@H](O)C[C@@H](O)CCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 257493083 NIZBVVCYJIIIMW-LBABHXRFSA-N 458.548 0.499 0 1 JCAF endogenous,in-man CCS(=O)(=O)N1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772602099 ZTQLCAVPBRSRGY-ZDUSSCGKSA-N 460.564 0.137 0 1 JCAF CC(C)=C[C@H]1CC(=CCO[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1 2356409896 WHLHCGDRQBTZMY-VKILUMDQSA-N 490.505 0.981 0 1 JCAF CC1(C)[C@H]2CC[C@@]34C[C@H](CC[C@H]3[C@@]2(C)CC(=O)[C@@H]1O)[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C4 2356586151 NQUWRWHBVPQHBH-BMBYIANPSA-N 498.613 0.117 0 1 JCAF C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](CO)CC(=O)O 2356719999 NNDWZOKTFOCYKI-BCUIYNNISA-N 486.470 0.657 0 1 JCAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@H]5[C@H]2OC)[C@@H]14 2356784786 QAZPSWHJMBKART-CMZOIUORSA-N 451.560 0.389 0 1 JCAF N=C(N)NCCC[C@H](NC(=O)CN1CCN(Cc2ccccc2)CC1=O)C(=O)c1nccs1 13487887 GCHMGKJTUAASKI-KRWDZBQOSA-N 471.587 0.418 0 1 JCAF CO[C@@]1(NC(=O)CCCC(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]21 14617057 MRFZUEHSBUQKDI-WBVHZDCISA-N 488.569 0.906 0 1 JCAF biogenic CSc1nc(N)c2ncn([C@H]3C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O3)c2n1 34804814 ODAXSQTYAJHMKC-DSYKOEDSSA-N 457.298 0.005 0 1 JCAF Nc1ncnc2c1ncn2[C@H]1CO[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C1 36152147 JWGHBKKBCOBFMF-RQJHMYQMSA-N 475.184 0.082 0 1 JCAF Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)cnc2n1 64415797 KBKPMXIFQOBRNL-UHFFFAOYSA-N 493.553 0.816 0 1 JCAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCCCN1CCOCC1 95907773 NKCHGUWBEWYPSZ-WAOWUJCRSA-N 476.530 0.450 0 1 JCAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1S(=O)(=O)c1cn(C)cn1 100141256 NRHXHEHITLVLFL-YTXGGYJZSA-N 475.571 0.494 0 1 JCAF O=C1[C@@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 253698680 RIGCUDJUYAAHDM-DTTOXWODSA-N 467.979 0.308 0 1 JCAF C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)C2=Nc3ccc(Cl)cc3C2)C1=O 299855666 BEXZYDRLODHUSU-LRDDRELGSA-N 454.936 0.694 0 1 JCAF Cc1c(C(=O)N2CCN(c3nnc(-c4cccnc4)o3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857610879 LVNPHVVXNXREIL-UHFFFAOYSA-N 472.469 0.924 0 1 JCAF CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](O)[C@@H]5[C@@](OC(C)=O)(C[C@H]6OC)[C@@H](C[C@@H]23)[C@@H]14 2356448217 UUHZKVIQJFNQRQ-GLVDKPQUSA-N 495.613 0.188 0 1 JCAF COc1cc(O)cc([C@H](OC)[C@H](CO)Oc2c(OC)cc([C@@H](O)[C@@H](O)CO)cc2OC)c1 2356474653 AVZDBVOFKIRWEX-DVWBAYGPSA-N 454.472 0.932 0 1 JCAF COc1c(C)c2c(c(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c1CC=C(C)CCC(=O)O)C(=O)OC2 2356754427 BYFGTSAYQQIUCN-PAKCZWLMSA-N 496.465 0.299 0 1 JCAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC(=O)O[C@H]3O)C[C@]21C 28702186 ODUBJIUOBWNPLK-UZRKLDHBSA-N 464.467 0.836 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O 59761394 YNCUMSMKOCVUFW-FZFRBNDOSA-N 492.433 0.067 0 1 JCAF COc1ccc(C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)C[C@@H](C)OC4=O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 138189280 KPDZBOPXDVHHMX-MZXLOQKJSA-N 490.461 0.546 0 1 JCAF COCCCn1cc(CN2C[C@H](N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1 96020858 WAIDPRCFFUZIDB-QFIPXVFZSA-N 462.620 0.955 0 3 JCAF O=C(O)CCCC(=O)N1CCN(C(=O)c2cccs2)C[C@@H]1C(=O)N[C@H]1CCCNC1=O 12605331 IHTOYVXGZQPASM-UONOGXRCSA-N 450.517 0.051 0 1 JCAF biogenic COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3cc(O)c(OC)c(O)c3)oc2c1 13838633 CNMSXDAWZMIQKH-AYWFVAISSA-N 492.433 0.800 0 1 JCAF COc1ccccc1CC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@@H]3C(=O)N2C1 25173202 OIQNMQBAWUYDPX-YXTQBTIXSA-N 468.554 0.613 0 1 JCAF biogenic COP(=O)(OC[C@@H]1CC[C@@H](n2ccc(N)nc2=O)O1)OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1 40719834 RCOXMJMPUPICTK-LPFJMIEUSA-N 498.433 0.808 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59735564 NNPNGGZYCSGJIQ-YMBXHIRXSA-N 492.433 0.067 0 1 JCAF O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1Nc1cccc(Cl)c1CO 95626148 AJHQYJCHUXKKEZ-GHHWKCCRSA-N 453.831 0.625 0 1 JCAF in-man CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95847883 CHBVISFKEYYRMC-DOXZYTNZSA-N 465.576 0.589 0 1 JCAF CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC(=O)NC)N(C(=O)c3coc4ccccc34)C2)n(C)n1 103255720 FQZGKUIHQYJXJS-BEFAXECRSA-N 480.525 0.604 0 1 JCAF 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0.991 0 1 JCAF in-man COc1cc(-c2oc3cc(O)cc(=O)c-3cc2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O 169697415 UVVASRPYKPUSTA-MOFJNDHNSA-N 462.407 0.010 0 1 JCAF Cn1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6cnn(CCO)c6)cn5)CCO4)c3n2)cn1 210685242 NSWPGZNIGXCPIA-SFHVURJKSA-N 488.516 0.173 0 1 JCAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)ccc2c1COC2=O 222706903 XMKWSOMGEWDNMM-UZLBHIALSA-N 476.497 0.258 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1O 257618751 XCKMDTYMOHXUHG-OUUKCGNVSA-N 476.390 0.151 0 1 JCAF endogenous,in-man C[C@H]1CCCCCC(=O)c2c(cc(O)cc2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC(=O)O1 2356610844 ZVZVCUJMXWWVOP-QTIYLEOVSA-N 454.472 0.192 0 1 JCAF COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)OCO4)cc1O 14436929 XHSLMHXCQNTDSB-NGSSZDCZSA-N 490.417 0.729 0 1 JCAF biogenic COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 59732253 ZWVNKIJIVBIMSW-SPNOPHAYSA-N 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Cc1cccc(C)c1NC(=O)[C@@]1(C)CN(S(C)(=O)=O)CC(=O)N1CCCN1CCOCC1 199237443 BWCGVUFIHBEEPQ-JOCHJYFZSA-N 466.604 0.827 0 3 JCAF O=C1C[C@H](NC(=O)[C@@H]2CCC[C@@H]3CCC[C@H](NC(=O)OCc4ccccc4)C(=O)N32)[C@@H](O)O1 26657214 VZBQJMYCHGRDBC-NSBVLCQTSA-N 459.499 0.965 0 1 JCAF CCCSc1nc(N)c2ncn([C@@H]3C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O3)c2n1 38151946 RCMMZZVKOGGLJX-VGMNWLOBSA-N 485.352 0.785 0 1 JCAF Cn1cnc(S(=O)(=O)NCCN2C[C@@H]3CN(CCCOc4ccc(C#N)cc4)C[C@H](C2)O3)c1 38255929 IUXXPERGRRBARE-OYRHEFFESA-N 474.587 0.424 0 1 JCAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC 40873953 PIUYQFXGNHWGBD-JTLUYSSBSA-N 492.433 0.067 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(O)cc3o2)cc1O 59734906 ADVFPEKLSDNTRV-RDVQZDAUSA-N 462.407 0.100 0 1 JCAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(S(=O)(=O)C2CC2)C4)cn1 198533352 OSLFCACESYNQKT-UHFFFAOYSA-N 456.532 0.455 0 1 JCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)N2Cc3ccccc3C2)[C@@H](O)[C@H]1O 299855813 GMPUDRGOLFZLIA-ARTPSBNFSA-N 485.570 0.021 0 1 JCAF COc1cc2c(cc1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1NCCc3cc(OC)c(O)c-2c31 2356300978 PHJWMWWKWBKFQU-ATPXCSCPSA-N 489.477 0.090 0 1 JCAF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](O)C2=C[C@H](O)[C@H](C)[C@H](CCC(O)(O)C[C@H](O)CC(=O)O)[C@@H]21 2356553386 YBKGBGDNONLUCG-YIUOHREISA-N 458.548 0.955 0 1 JCAF O=C(Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356564571 UJLRZDBKWWVFKU-COWRSKPRSA-N 474.418 0.177 0 1 JCAF 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](COC)OC 2356643356 QORZOJLEBCJYBI-QMCXKLIJSA-N 470.556 0.126 0 1 JCAF COc1cc2c(c(OC)c1OC)[C@@H](Nc1ncnc3c1ncn3[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CC2 36271867 WSJZOIUYKXZXDC-BEQKPGQESA-N 473.486 0.563 0 1 JCAF N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(N)c1)C(=O)O 49089235 RAZZEZZYCVSMLQ-ZDUSSCGKSA-N 454.534 0.577 0 1 JCAF COc1cc2occ(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3)c(=O)c2c(O)c1OC 59729034 YIOGKKRAFIMIAE-AZJJULKRSA-N 476.434 0.362 0 1 JCAF COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59737436 JSUJHPSAVAWXEN-IAHXGYHISA-N 462.407 0.059 0 1 JCAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 95666499 QAARBDMIWTWORC-KRXUUXHPSA-N 481.615 0.587 0 1 JCAF CCC/C=C1/OC(=O)c2c(O[C@@H]3O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cccc21 257393486 CCRZCLUIQCKUKD-CDJREPGGSA-N 452.412 0.202 0 1 JCAF endogenous,in-man CC(C)=CC(=O)O[C@H]1[C@H]2OC(=O)C[C@@H]3[C@H](C)[C@@H](O)[C@]4(O)OC[C@@]23[C@@H]4[C@@]2(C)[C@@H](O)[C@@H](O)C=C(C)[C@@H]12 257425233 GHYBVLUUZDLXRW-NLSXBZBPSA-N 478.538 0.446 0 1 JCAF COc1cc2c3c(c1)O[C@@](CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(c1ccc(O)cc1)[C@@H](C2)C3=O 587449569 CGSKGOUNNNHIAC-CXIKXYBQSA-N 488.489 0.250 0 1 JCAF Cn1cccc1C(=O)N1CC[C@H](NC(=O)NC2CCCCC2)[C@@H]1C(=O)N[C@H]1CCCNC1=O 2356320169 KWEDJWGCBMSHGM-JENIJYKNSA-N 458.563 0.635 0 1 JCAF C[C@H]1[C@H]2C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@]23O[C@@]12CC[C@H]1C[C@@]2(C[C@@H]3O)C[C@]1(C)O 2356627458 KAJCSJKPPLRWPG-BOOJHWHASA-N 498.613 0.067 0 1 JCAF S=C(NCCN1CCOCC1)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(C2=CC=C[CH]N2)CC1 2356870860 YQYOYYMXTQFSLO-DNVJHFABSA-N 488.726 0.273 0 1 JCAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CN(S(C)(=O)=O)CC(=O)N1CC(F)(F)F 95598957 VUTYPWMVDULBMH-INIZCTEOSA-N 451.423 0.821 0 3 JCAF Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](Nc3ccc(Cl)c[n+]3C)[C@H]2SC1 27524333 CMMDRQLZUSYNOL-SMDDNHRTSA-O 454.945 0.515 0 1 JCAF CC(=O)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 59729423 VSTCVIKTKRJCOT-HBNCKFMFSA-N 488.445 0.775 0 1 JCAF CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ncccn3)ccc2s1 143913698 WNCXMLGCHIHIJB-ZDUSSCGKSA-N 455.543 0.244 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc3o2)cc1O 257374815 ADVFPEKLSDNTRV-FOQGZHGDSA-N 462.407 0.100 0 1 JCAF endogenous,in-man COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1 587863553 NHGPBSLKJSVDEM-BVPBIZIASA-N 468.388 0.735 0 1 JCAF COc1cc(C=CC(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](O)[C@H]3O[C@@]2(O)CNC32CCCC2)ccc1O 2356374474 XJMPUCQKJGDPTO-IIDPUWFRSA-N 463.483 0.622 0 1 JCAF CC=CC(C)=C[C@@H](C)C(=O)C[C@@H](CCCC1CC(=O)NC(=O)C1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356791584 ISMVRIPLEBCGFD-VYLGKOIQSA-N 497.585 0.512 0 1 JCAF O=C(OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 11582507 JARFLQGNRAJUDJ-AFYVEPGGSA-N 452.419 0.878 0 1 JCAF CC(=O)O[C@H]1[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)O[C@H](CO)[C@H](O)[C@H]1O 14930789 LGPATLKJAZAUNQ-FHGIMWBPSA-N 474.418 0.621 0 1 JCAF endogenous,in-man CC[n+]1cn([C@@H]2O[C@H](CO[P@@H](=O)O)[C@H](OC(C)C)[C@@H]2OC(C)C)c2nc(N)[nH]c(=O)c21 28521706 GOPKSBXOQPQVPI-LRCAOYNASA-O 460.448 0.497 0 1 JCAF CC(C)[C@H](N)C(=O)OCC(CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)C(C)C 29487172 BUJCBKFRNASPSP-KBPBESRZSA-N 451.528 0.173 0 1 JCAF CC(=O)O[C@H](CC(=O)[C@H](C)CCC=C(C)C)/C(C)=C/CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO 72113466 SNXUZSSJIJDDDP-LBVZBDKNSA-N 460.564 0.659 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O 85935232 XCKMDTYMOHXUHG-BEZXDORVSA-N 476.390 0.151 0 1 JCAF in-man COc1ccccc1-c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(S(C)(=O)=O)[C@@H]21 95881876 WJZKQLYLFQXOJV-HXHBTQRASA-N 487.578 0.973 0 1 JCAF Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl 96175391 LIKSGJKEDNKMAF-FTWQHDNSSA-N 470.309 0.674 0 1 JCAF O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)coc2cc3c(c(O)c12)OCO3 238734669 SWSLNGRJTHYWLO-PHAUYINNSA-N 460.391 0.073 0 1 JCAF C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C[C@H](O)[C@H]2O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356313821 CZGFLAQOJPXVRV-DALCNMLWSA-N 464.511 0.497 0 1 JCAF CCOC(=O)[C@H]1O[C@H](Oc2ccc3c(=O)cc(-c4ccc(O)cc4)oc3c2O)[C@@H](O)[C@H](O)[C@H]1O 2356427075 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Nc1ccn([C@@H]2CC[C@@H](COP(=O)(O)OC[C@@H]3CC[C@H](n4ccc(N)nc4=O)O3)O2)c(=O)n1 27656377 XVBHCCXDEKVHJZ-GVAFMPQTSA-N 484.406 0.153 0 1 JCAF COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@H](CO)O[C@H]2n2cnc3c(NC(=O)C(C)C)ncnc32)c1 40498379 QUXBQUFTVADILE-FBGZYWISSA-N 470.486 0.479 0 1 JCAF Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12 59763231 LXTBWDQLIZCNAP-LNEVTQBJSA-N 462.407 0.064 0 1 JCAF COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1)CC2=O 59777788 VHGJMSVFUPCQGC-UNOJKQPOSA-N 478.450 0.295 0 1 JCAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCc2ccccc21)C(C)C 64596933 HQUHVUNYKXDGJC-FIRPJDEBSA-N 487.649 0.677 0 1 JCAF COc1cc(C2=NO[C@H](CO[C@@H]3O[C@H](CSc4ncn[nH]4)[C@@H](O)[C@H]3O)C2)cc(OC)c1OC 82156712 ISYBTZYAHGUSRC-WXXHYUIPSA-N 482.515 0.579 0 1 JCAF O=C(CN1CCOCC1)N[C@H]1CC[C@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@H]1CO 95676093 ULTMRAJJWBMPBO-AYBZRNKSSA-N 456.490 0.833 0 1 JCAF NS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 117140521 SVFCEQURIOZBMA-SCFUHWHPSA-N 468.923 0.390 0 1 JCAF COc1ccc(C(=O)N[C@@H]2C(=O)NCC(=O)N[C@H](Cc3ccc(O)cc3)[C@@H](O)CC(=O)O[C@@H]2C)cc1 169497614 BTCSAJYXUASTSJ-CJDBZMTKSA-N 499.520 0.039 0 1 JCAF COc1ccc([C@H]2Cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)O2)cc1OC 197278848 PTLARODWOGEQLW-KBFLSDKWSA-N 462.451 0.337 0 1 JCAF Cn1cc2c(nc(=NCCCOCCOCCOCCCN)n3nc(-c4ccco4)nc23)[nH]1 1857600639 ZCZGVUZFOZKQNQ-UHFFFAOYSA-N 458.523 0.894 0 1 JCAF COc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)N[C@H]4CCN(C(=O)C5CCCC5)[C@@H]4C(=O)N3C2)cc1 2356407410 XLIOFXPLFPYVNH-MDNKFWRPSA-N 454.527 0.684 0 1 JCAF CCN1C[C@@]2(COC)CC[C@H](O)[C@]34[C@H]2[C@@H](O)[C@]2(OCO[C@]25C[C@@H](OC)[C@@H]2C[C@@H]3[C@@H]5[C@@H]2OC)[C@@H]14 2356457572 UYLHWZRMCFINCY-ODCICDMXSA-N 465.587 0.637 0 1 JCAF COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3o2)ccc1O 2356543677 QVCRFTYZNLYWPZ-KMKNWIINSA-N 462.407 0.059 0 1 JCAF O=C(C[C@@H]1C(=O)Nc2ccccc21)OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356710300 YOTVUKXKJYRTAR-MAGUZWTRSA-N 473.478 0.428 0 1 JCAF CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]1CCCN2C(=N)NC(=N)N[C@@H]12 2356793100 HARWFBRXTCPOLU-YLFCFFPRSA-N 450.588 0.037 0 1 JCAF N=C(N)c1ccc(CNC(=O)C[C@@H]2OCCN(NS(=O)(=O)c3ccc(F)cc3F)C2=O)cc1 13526828 USFZSDFTKTUYDD-INIZCTEOSA-N 481.481 0.376 0 1 JCAF CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)c2ccccc2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C 27193378 UIKGPGANMFOTSN-BKMGADMVSA-N 492.569 0.307 0 1 JCAF CC(C)C[C@H](N)CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C 27422844 OTLDBIVULRZFDG-ZZCKCESHSA-N 458.556 0.076 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2C=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 39333773 PCBZIIGBXBDLBK-HGJUEJDCSA-N 452.412 0.961 0 1 JCAF COc1c(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 59737224 GVEZRDBRYNJUDQ-LSPRKTFTSA-N 476.390 0.151 0 1 JCAF COc1c(O)cc2oc(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c1O 59737517 MORLNMAFXVHNAI-UEZRVHFLSA-N 462.407 0.059 0 1 JCAF COc1cc(O)c2c(=O)cc(-c3cccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3O)oc2c1OC 59761659 JCUIPEIMZRLNKQ-MRHQXCTDSA-N 492.433 0.067 0 1 JCAF COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)NCCNC(C)=O)cc(OC)c1OC 82144758 ZXAMCKZKPJBNBT-UHFFFAOYSA-N 459.503 0.872 0 1 JCAF COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)oc2c1OC 95918688 UIDKZSCQWVGRNB-YZBMOXFKSA-N 476.434 0.362 0 1 JCAF biogenic,in-vitro NC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CC3(Cl)Cl)C[C@H]3C[C@H]32)c2cnccc12 210822504 MAJVMEARTMNLQY-WFFHOREQSA-N 451.314 0.830 0 1 JCAF COc1cc(-c2coc3cc4c(c(O)c3c2=O)OCO4)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 238732943 ZYXMBDJAUWLBQW-SCOKAQRDSA-N 490.417 0.082 0 1 JCAF CCC(=O)O[C@@H]1[C@@H](OC(C)=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 255221163 JJRZRLHOOJBTFY-XOMXQSAFSA-N 484.586 0.671 0 1 JCAF COc1c2c(cc3occ(-c4ccccc4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(=O)c13)OCO2 257503168 OJVQRMQOMTVQTL-SLEIARFRSA-N 474.418 0.376 0 1 JCAF endogenous,in-man S=C(NCCN1CCOCC1)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ncccn2)CC1 2356318598 FHSUVRFNWBAWLC-VSKRKVRLSA-N 488.706 0.105 0 1 JCAF CCCCCC(=O)N[C@H](Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(=O)O 2356432147 QQCNYNJDLXQERV-CHFJQEDISA-N 464.515 0.306 0 1 JCAF COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1)CC2=O 2356447517 VHGJMSVFUPCQGC-KDPHQRCMSA-N 478.450 0.295 0 1 JCAF CO[C@@H]1c2c(c(C)c(C)oc2=O)O[C@]2(C)[C@@H]1[C@H](C)[C@]1(O)CC(=O)C(C)(C)C(=O)[C@]1(O)[C@H]2O 2356459377 JXTDSIMFZWZYOR-YNITXBOFSA-N 450.484 0.752 0 1 JCAF N=c1[nH]c2c3c(c4[nH]c(=N)[nH]c4c2[nH]1)[C@H](CNC(=O)c1ccc[nH]1)[C@@H]3CNC(=O)c1ccc[nH]1 2356662962 OEGJHXKNQCTBQG-AOOOYVTPSA-N 458.486 0.961 0 1 JCAF CN(C)c1ccc(C(=O)N2CCN(C(=O)c3cccnc3)C[C@H]2C(=O)N[C@H]2CCCNC2=O)cc1 5397353 AUQCPUIEKCIEFY-SFTDATJTSA-N 478.553 0.509 0 1 JCAF biogenic CN(C)S(=O)(=O)N(C)[C@@H]1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979551 NGPDRSZWMWPTBP-OAHLLOKOSA-N 467.523 0.981 0 1 JCAF O=S(=O)(O)O[C@@H]1[C@H](CO)O[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[C@@H](O)[C@H]1O 15112514 AUBJHOOEDBNQCQ-JIIHLMBJSA-N 470.452 0.274 0 1 JCAF endogenous,in-man CC(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(-n3cncn3)nc2=O)C[C@@H]1OC(C)=O 26643252 SHGVXGBVWIRZNM-HDESWBJQSA-N 468.264 0.972 0 1 JCAF O=C(CN1C(=O)C=CC1=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 28763245 AOOJCPCEIPSLBL-KOOJXKNGSA-N 479.533 0.366 0 1 JCAF Nc1ccn(C[C@H]2CO[P@@](=O)(OCCOC(=O)[C@@H](N)Cc3ccccc3)CO2)c(=O)n1 28817015 YGSHGAZCHBVYPR-PRSFHMQYSA-N 452.404 0.521 0 1 JCAF CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 39824071 UZBQXELAFPCGRV-SZMVWBNQSA-N 491.618 0.108 0 1 JCAF biogenic CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)[C@H]1O 40940535 SZKVTESCSRCRCN-ROYATCLZSA-N 491.911 0.629 0 1 JCAF Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C2 169693486 DUWMPSTUHHEPSG-YIXYPDSUSA-N 460.870 0.482 0 1 JCAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cn(CC(=O)N(C)C)nn2)[C@H]1NC(C)=O 1857603261 BFHRGCCWYLMUMW-NLWGTHIKSA-N 450.540 0.318 0 1 JCAF COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C=C3[C](O)C=C(O)C=C3O2)cc(OC)c1O 2356338866 DPMNQRUHPYHEIX-JOLONKIQSA-N 493.441 0.095 0 1 JCAF O=C(O)C=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(Oc2ccc(CCC(=O)O)cc2)c1 2356428140 ZFEVXDHEJZHVDH-FBHBTBFLSA-N 490.461 0.773 0 1 JCAF COc1cc(O)cc2c1C(=O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H](c1cc(O)c(OC)c(O)c1)O2 2356520454 NIKLOHWKUDCTCH-SBCKULILSA-N 494.449 0.350 0 1 JCAF O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1 2356796165 MXGWKSJFLJKMIV-ACRUOGEOSA-N 464.522 0.268 0 1 JCAF COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 95885265 QRNOCFVGTMPGIX-OZROYSPXSA-N 497.614 0.157 0 3 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CC(C)=CCC[C@@](C)([C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238809179 LPXMVKIXJADMCT-LZWXBKDRSA-N 931.167 0.245 0 1 JCAF CCS(=O)(=O)N1CC[C@@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772589528 VAXREIKTFXIRPS-OAHLLOKOSA-N 460.564 0.139 0 1 JCAF COc1cccc(NC(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N2CCN(C3=CC=C[CH]N3)CC2)c1 2356835801 FAILINJMLFKNEW-YVNJGZBMSA-N 458.539 0.086 0 1 JCAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCCO 14977489 JLULZNCWGALFOB-GOSISDBHSA-N 477.566 0.673 0 1 JCAF C[C@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O 28713439 CBORVVSGKICHTH-YXFNCBRHSA-N 451.479 0.865 0 1 JCAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@H]2N1S(C)(=O)=O 95879513 AYPNSGOANUYDHG-YAJHFMINSA-N 461.540 0.583 0 1 JCAF C[C@@]12CC[C@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 255213321 GPPWDBNOAOQQHD-AWCVXQLBSA-N 494.581 0.402 0 1 JCAF CC(C)[C@H](NC(=O)C[C@]1(O)[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@](O)(CC(=O)N[C@H](C(=O)O)C(C)C)[C@H]42)C(=O)O 299847581 HWRLMRCTKGNUTF-LCLBSIJMSA-N 492.569 0.067 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(CO)cc2[nH]1 587226045 RTTGHUVLLJSSQP-LPMFXHHGSA-N 474.562 0.548 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc(CO)cc2[nH]1 587226047 RTTGHUVLLJSSQP-TYILLQQXSA-N 474.562 0.548 0 1 JCAF COc1cc(O)c(C(=O)CCc2ccc(O)cc2)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356439198 IEXIUZSNKNXTJS-TWGBQZSLSA-N 450.440 0.101 0 1 JCAF 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](COC)OC 2356643355 QORZOJLEBCJYBI-LCWZLUEOSA-N 470.556 0.126 0 1 JCAF O=S(=O)(O)O[C@@H]1[C@H](O)[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@H](CO)[C@H]1O 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471.532 0.299 0 1 JCAF COc1ccc2c3c([nH]c2c1)[C@@H]([C@@H](O)C(C)(C)O)N1C(=O)[C@H]2CCCN2C(=O)[C@]1(O)[C@@H]3OC 238788069 JTZDDPDEGUVQKP-HOKSWIGBSA-N 459.499 0.572 0 1 JCAF Cc1cn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(O)nc1=O 299813691 ONBBUERXJAQIIW-QRJUGERDSA-N 450.492 0.828 0 1 JCAF CCS(=O)(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 1772635044 LRMWSXXDIBXCAV-AWEZNQCLSA-N 474.591 0.527 0 1 JCAF Cc1nccc2sc(-c3c(O)nc(N4CCOCC4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc12 1772647909 GEPWDSHMTDYQRY-SKNMWMDOSA-N 474.543 0.513 0 1 JCAF COc1cc2c(cc1OC(=O)[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2 2356479133 DXMYLJYPEZJGOE-NZFZIMOUSA-N 476.522 0.826 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)oc(=O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356551488 HGQDVTBUGONPNS-MTEHYEEQSA-N 456.400 0.410 0 1 JCAF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1C[C@@H]3C[C@@H]4[C@H]([C@H](O)C(=O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@]3(O)[C@H](O)[C@@H]1[C@]2(C)O 2356646149 RGYJUQBMFNJRRA-LMXLZEJRSA-N 477.642 0.943 0 1 JCAF Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12 2356648030 LXTBWDQLIZCNAP-DMKINJLVSA-N 462.407 0.064 0 1 JCAF COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc(O)c1OC 2356687272 KHMSNWLFMVQHHJ-JOLONKIQSA-N 476.434 0.362 0 1 JCAF CC(=O)O[C@@H]1[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)O[C@@H](CO)[C@@H](O)[C@H]1O 13409055 LGPATLKJAZAUNQ-QZUCXDRTSA-N 474.418 0.621 0 1 JCAF in-man CC(C)C[C@H](N[P@]1(=O)O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 26492476 HKWSVCWUTFTSJA-CTPRUZAPSA-N 497.485 0.936 0 1 JCAF COP(=O)(OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1)OC[C@H]1CC[C@@H](n2ccc(N)nc2=O)O1 27707578 RCOXMJMPUPICTK-AZSYOFAESA-N 498.433 0.808 0 1 JCAF CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccc(Oc3ccccc3)cc2)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CO 28876540 NEJBOKGFNSSUPP-LLPMHQGWSA-N 477.466 0.007 0 1 JCAF O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 29135333 GWWIFHMFZRLVIV-XNIJJKJLSA-N 466.347 0.199 0 1 JCAF CC(C)[C@H](NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)O 31976622 KPGFVOVOBVGIMY-HQRMLTQVSA-N 497.485 0.846 0 1 JCAF in-vitro N[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc2c(c1)OCO2 40709534 YONVZZNIHJZHNS-QWQRMKEZSA-N 490.523 0.064 0 1 JCAF COc1ccccc1-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c(OC)c2o1 59761641 OQYSDFZSKXKZQF-OKXNWYOWSA-N 490.417 0.454 0 1 JCAF COc1cc(C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)c2ccc(O)c(OC)c2)ccc1O 95909912 NNIPMYIDMKBMBF-ALIIGJLFSA-N 492.433 0.836 0 1 JCAF biogenic,in-vitro N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@H](CNC4CCCCC4)C(=O)O)c(=O)n32)CC1 100786880 KBTGWMHXHSGVJY-UKBAYJJMSA-N 476.578 0.104 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C2(CO)CC2)C1 1772651954 VEDOSCBSZHIQJK-QHCPKHFHSA-N 480.573 0.478 0 1 JCAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)[C@@H](N)CF)C1)CC2 1772655470 CQUHGORAXVYLJW-GJYADEQXSA-N 485.568 0.391 0 1 JCAF C/C=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 13479003 BPMZCOFGCZGOQT-DBTGNAAZSA-N 465.510 0.985 0 3 JCAF CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O 13605034 VJKNBDCIDUNQLS-HOTGVXAUSA-N 450.492 0.705 0 1 JCAF CCNc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 29052022 LFARSYIFQPUOHL-QTQZEZTPSA-N 454.487 0.972 0 1 JCAF Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O 40913659 NPCGXQUUHOLKOJ-BIZBXSGISA-N 488.932 0.878 0 1 JCAF COc1cc(C(c2ccc(OS(N)(=O)=O)c(OC)c2)n2cncn2)ccc1OS(N)(=O)=O 40935934 XNVMBFWJWSLIBY-UHFFFAOYSA-N 485.500 0.098 0 1 JCAF C/C=C(/C)C(=O)O[C@@H]1[C@H]2C(C)=C[C@H](O)[C@@H](O)[C@]2(C)[C@@H]2[C@]34CO[C@@]2(O)[C@H](O)[C@H](C)[C@@H]3CC(=O)O[C@H]14 44352369 NMMILYGYICKSOQ-HHLMMFKLSA-N 478.538 0.446 0 1 JCAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCc2c(C(N)=O)no[n+]2[O-])c1 140631203 XEWHRCIYELIEOW-UHFFFAOYSA-N 458.427 0.567 0 1 JCAF COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C2 238733856 QVGFPTYGKPLXPK-HRTXXLTDSA-N 452.456 0.009 0 1 JCAF COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(O)c1OC 238749912 SXHOGLPTLQBGDO-NFHUTSRZSA-N 464.467 0.307 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)c(OC)cc3c2=O)cc1 238758686 UUZFYLYXJNBXMI-DODNOZFWSA-N 460.435 0.656 0 1 JCAF COc1cc(C[C@H](CO)[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O 257460967 KAXGCKCCFQIHTO-BMFAXDFGSA-N 494.537 0.581 0 1 JCAF endogenous,in-man Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)C(=O)CO3)ccc2c1COC2=O 1772589479 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COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 587869658 MCRZVJYFSHJQRP-KLWIRTJPSA-N 469.376 0.130 0 1 JCAF C[C@@H](O)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772636682 SEXVAWBVQDIQQC-PEBXRYMYSA-N 454.535 0.087 0 1 JCAF CC(C)=C[C@@H]1C/C(=C\CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1 1911580973 WHLHCGDRQBTZMY-DBONMHSCSA-N 490.505 0.981 0 1 JCAF COc1cc(O)ccc1O[C@@H]1C[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@H](O)[C@H](O)[C@@H]1O 2356365900 UTHJOJGQLZELEA-VGUKSYOGSA-N 480.466 0.831 0 1 JCAF Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)O2 2356456650 MFYKJSBELPBPGQ-JYZPGCTDSA-N 462.451 0.600 0 1 JCAF C[C@@]12CC[C@@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](CO)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 2356670889 GPPWDBNOAOQQHD-RXZALFOVSA-N 494.581 0.402 0 1 JCAF COc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O 2356836306 KZMZTZKFLKRTMB-SIXGNSJNSA-N 476.390 0.151 0 1 JCAF Cn1cccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)[C@@H](C(=O)N[C@@H]2CCCNC2=O)C1 25428218 NQRDGPNHFIMVDW-IEBWSBKVSA-N 491.545 0.074 0 1 JCAF biogenic N=C(N)NCCCCCC1=NO[C@@H](C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 28016668 DDQABMLNGKHMCJ-DLBZAZTESA-N 462.507 0.671 0 1 JCAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O 28345529 OALILIXRUGWOJN-HKBOAZHASA-N 455.511 0.394 0 1 JCAF Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCP(=O)(O)O)C(=O)O)cc3)cnc2n1 28762511 KXKMDFKRBKTDDZ-ZDUSSCGKSA-N 490.417 0.337 0 1 JCAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](N)Cc3ccccc3)[C@H](C)[C@H]12 29401085 DXIRUJVPTOMPFH-JYBYVIFFSA-N 489.594 0.717 0 1 JCAF COc1cc(O)cc2oc(-c3ccc(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)cc(=O)c12 59735819 VUMXWCHSUVNBSD-AOIWZFSPSA-N 462.407 0.059 0 1 JCAF O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc12 85914211 LPGWQGDUKIPAME-UIHFELBZSA-N 484.505 0.424 0 1 JCAF in-man COc1cc(-c2cc(=O)c3c(O)cc(OC)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3o2)ccc1O 86033354 SFCOOUKNSXBTFD-JKKPUEDXSA-N 476.434 0.403 0 1 JCAF in-man CC1(C)OC[C@@]2(CO[C@@H](OC[C@H]3O[C@@H](OC[C@H]4[C@H]5CC[C@H](C5)C4(C)C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)O1 95918644 WMCBNRYIQQZLBT-DJHBXZMHSA-N 488.574 0.138 0 1 JCAF biogenic,in-vitro COc1ccc(-c2cc(=O)c3c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)cc1O 100825682 ADVFPEKLSDNTRV-PWYOMFLFSA-N 462.407 0.100 0 1 JCAF endogenous,in-man CCN(CC)CC[n+]1c(SCC(=O)NCCNC(=N)N)[nH]c2c(C)nc(N(CC)CC)nc21 101414096 KOGDZJDJVUGKOV-UHFFFAOYSA-O 479.679 0.433 0 1 JCAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@H]1[C@@]1(OCO[C@@]15C[C@H](OC)[C@@H]1C[C@]3(O)[C@H]5[C@H]1OC)[C@@H](O)[C@H]24 103109290 GLMFFCVWRKKBJB-RPPYGOBBSA-N 465.587 0.779 0 1 JCAF CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1)C(C)C 587388697 FXIJNKCZOMPLBK-XOTDECHKSA-N 476.530 0.536 0 1 JCAF Cc1ccc(S(=O)(=O)N2CC[C@@]3(C2)c2[nH]cnc2C[C@H]2C(=O)N4CCC[C@H]4C(=O)N23)cc1 963221073 VYGSLSUEPKRMOT-NPPFBWRTSA-N 455.540 0.766 0 1 JCAF Cc1cc2c(cc1O)[C@](CNC(=O)CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)N[C@H](C(=O)O)C2 963526060 NJIBWFXHMQLCQZ-MBSDFSHPSA-N 490.534 0.928 0 1 JCAF C[C@H](O)C(=O)N1CC[C@@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772615059 SEXVAWBVQDIQQC-RCDICMHDSA-N 454.535 0.087 0 1 JCAF COc1cc(-c2cc(=O)c3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)cc2c1OCO2 2356385051 HCVPYAHNZKXQRE-HVJVJISESA-N 490.417 0.082 0 1 JCAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC 2356512257 PXSLFSSLVYDTBN-NXYNNRPJSA-N 492.433 0.067 0 1 JCAF C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)[C@@H](CC=CCCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O 2356565568 CTSOUSRCWCZQCB-QQBOBMDFSA-N 485.585 0.070 0 1 JCAF Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O 2356607015 MMAREEKBGZBOIJ-NZKAMFEJSA-N 462.407 0.064 0 1 JCAF O=C(Nc1ccc2c(c1)OCO2)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 61929924 ADJNJCMDAQCFKW-QFACEVIFSA-N 460.464 0.792 0 3 JCAF Nc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 4633946 KPHVBMNKPKNWTG-HNNXBMFYSA-N 489.466 0.354 0 1 JCAF N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCOCC1 28644228 JHXDEJZWYVGVKE-AWEZNQCLSA-N 451.471 0.474 0 1 JCAF CC[C@H](C)[C@H](N)C(=O)OCC(CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)[C@@H](C)CC 29549010 RBHOGQILJNHZHG-SDADXPQNSA-N 479.582 0.954 0 1 JCAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 59764079 MQVRGDZCYDEQML-CSJRFDGTSA-N 462.407 0.059 0 1 JCAF O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1 96174263 KYTNNKTVWKSLGW-IJXRJRJASA-N 456.478 0.858 0 1 JCAF CCCCC[C@H](O)CC(=O)CCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 2356353254 KMTDSRGINFRYEZ-SMVIJEHESA-N 470.515 0.799 0 1 JCAF CCOC(=O)[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](c2cc(O)cc(O)c2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O 2356654745 IUFZJNIXDTXQPW-VHFGGZIKSA-N 492.433 0.259 0 1 JCAF C[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)n1cc(Cl)cn1 13145012 SRFXZBVHYQPYLN-BNOYYICYSA-N 484.951 0.152 0 1 JCAF O=C(O)CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)NCCN1CCCCC1 13472253 LNADIMXOSHEDPK-KRWDZBQOSA-N 493.513 0.097 0 1 JCAF Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSCC(C)C)C(=O)O)c(=O)n21 13489313 KGLVPMPARREKLR-CVEARBPZSA-N 476.559 0.539 0 1 JCAF C[C@H](CNC(=O)Cc1ccccc1)NC[C@H](O)COc1ccccc1OCC(=O)NCCO 27185703 KJSHRXWCJLNNSW-QUCCMNQESA-N 459.543 0.251 0 1 JCAF CC(C)C[C@H](CO)NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 27704628 ZYBMPHYTMWABDK-ZBFHGGJFSA-N 482.486 0.019 0 1 JCAF COc1cc(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c12 59766689 FEYFZJPYLLBCMG-SUAWZFDYSA-N 462.407 0.059 0 1 JCAF COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1 95907427 UKAJTZXDZSPPTQ-AABGKKOBSA-N 450.536 0.564 0 1 JCAF O=C(c1nn([C@@H]2CCCN(CCO)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112941114 LLSPYQXCBDPCKL-MRXNPFEDSA-N 460.556 0.939 0 1 JCAF O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 147814748 HLROAEPUXYKMFI-KNCCTNLNSA-N 455.968 0.750 0 1 JCAF COc1cc(C[C@H](CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)ccc1O 238759536 UEMLXZMTFFSYMR-IUUSUMTESA-N 494.537 0.866 0 1 JCAF C[C@]12CC[C@H]3O[C@@H](CNS(C)(=O)=O)OC[C@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCOCC1 2356321723 MNOLXQDRDLKFKZ-RJMNJXBBSA-N 474.620 0.720 0 1 JCAF CC(=O)O[C@H](CC(=O)[C@H](C)CCC=C(C)C)C(C)=CCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO 2356751095 SNXUZSSJIJDDDP-WFDFPFKMSA-N 460.564 0.659 0 1 JCAF CSc1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1 2356849402 PVZVBIPVJWDETK-FVVUREQNSA-N 466.629 0.851 0 1 JCAF O=C(O)CCCC(=O)N1CCN(C(=O)NC2CCCCC2)C[C@H]1C(=O)N[C@H]1CCCNC1=O 5415647 VBHKINXBMVXNCU-IRXDYDNUSA-N 465.551 0.191 0 1 JCAF biogenic COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14759111 UCMPMVZIJFSAEQ-XCTOGPPJSA-N 462.407 0.059 0 1 JCAF endogenous,in-man O=C(Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 15047187 UJLRZDBKWWVFKU-LDBVRRDLSA-N 474.418 0.177 0 1 JCAF O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)[C@H](O)O1 28530140 YPSFOQSJNMXHOO-SSSYTOANSA-N 494.548 0.431 0 1 JCAF COc1cc2nc(N3CCN(C(=O)C(N)=O)CC3)nc(NCCCn3ccnc3)c2cc1OC 82118454 JWQVWZXHNKJQAA-UHFFFAOYSA-N 468.518 0.480 0 1 JCAF NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)nccc32)[C@H](O)[C@@H]1O 117145560 BUPOMWURDHCXKI-ZQALLACLSA-N 461.500 0.370 0 1 JCAF CCCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)[C@H]1C(=O)NC(=O)N(CCC)[C@H]1N 215452826 FULNMTVWKPVPLH-QZTJIDSGSA-N 472.502 0.339 0 1 JCAF CCCSC[C@@H](C(=O)OC)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 253674502 UUJXTHFYNDIXDB-QAETUUGQSA-N 467.592 0.413 0 1 JCAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)[C@@H](N)C3CC3)C1)CC2 1772578706 GYTQULHCMOEAHF-BIUIGEDTSA-N 493.616 0.832 0 1 JCAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)CN(C)C)C1)CC2 1772632505 QQLDDDRFMMHFIS-FYSMJZIKSA-N 481.605 0.656 0 1 JCAF CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@@H]12 2356574204 QPKNHKFLHORCJA-CCAVNBRDSA-N 498.613 0.283 0 1 JCAF CCCCS(=O)(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 13763332 HAMXBIJJBJQFIA-HOCLYGCPSA-N 453.521 0.143 0 1 JCAF CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 16025391 KLACSBOZUSYUMW-JKSUJKDBSA-N 464.544 0.543 0 1 JCAF biogenic Nc1nc2c(c(=O)[nH]1)N[C@@H](CCOc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C=N2 27731272 NCDYGXXZSMPHOB-WCQYABFASA-N 458.431 0.365 0 1 JCAF N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1 34689210 OVQWFZKRHDTPOD-ZBFHGGJFSA-N 462.576 0.824 0 1 JCAF O=C(CCN1CCc2cccc3c2[C@@H]1CNC3=O)NCC(=O)N1CCN(c2ccccn2)CC1 95581199 XWZNGRZPRFZXJP-FQEVSTJZSA-N 462.554 0.579 0 1 JCAF CC(=O)OCO[P@@]1(=O)OC[C@@H]2O[C@@H](n3c(N4CCCCC4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O1 169320512 CNYSCQZVHOVWSF-ZEYRCIJRSA-N 484.406 0.718 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc(OC)c1O 257453621 JGXFMIJHKASCIZ-GBCNUAAFSA-N 492.433 0.067 0 1 JCAF endogenous,in-man N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cccc(I)c2[nH]1)C(=O)O 587218001 DWVKAUUBAQCZKL-WPRPVWTQSA-N 460.228 0.472 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C(F)(F)CN)C1 1772571627 ZAKMSKDCHDCXKJ-NRFANRHFSA-N 489.531 0.300 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@@H]2CCN2)C1 1772573362 BAWIOYRFNMJFLO-SBUREZEXSA-N 465.562 0.068 0 1 JCAF Nc1ncnc2c1c(SCC1CC(F)(F)C1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F 1857583511 JMXOAIRBWCSVFC-IEQSHNCZSA-N 484.482 0.362 0 1 JCAF CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]12 2356587576 PSAAIBNOXSRLIM-SPRSVIIHSA-N 490.549 0.904 0 1 JCAF COc1cc([C@@H]2[C@H]3C(=O)[C@@]4(O)OC[C@H]2[C@H]4C=C3[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)ccc1O 2356607598 MZBGBHVFCYCYLX-VSXPLPEWSA-N 482.441 0.991 0 1 JCAF O=C1NC[C@H](CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)N2C[C@H](NCc3ccccc3)C[C@H]12 2356859015 ZTEKWKUTHJZBDP-XPWALMASSA-N 463.606 0.804 0 1 JCAF C[C@@]12CC[C@H]3OC(=O)C=C3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 169294456 GPPWDBNOAOQQHD-PTHYECHGSA-N 494.581 0.402 0 3 JCAF NS(=O)(=O)c1ccc(C(=O)OC/C=C/COC(=O)c2ccc(S(N)(=O)=O)cc2)cc1 28564364 VFHQMQJFMBSJDZ-OWOJBTEDSA-N 454.482 0.551 0 1 JCAF C[n+]1cccc(C(=O)NCCOC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 29477079 XWQXZAWCCMBSNF-TXTKFYIRSA-O 497.597 0.574 0 1 JCAF CC(=O)OC[C@@H]1O[C@H](n2cnc3nc(Br)[nH]c(=O)c32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 31870773 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COc1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc(OC)c1OC 48998126 MXZYYUQXZHLOSF-NVALYEJGSA-N 475.458 0.211 0 1 JCAF COc1ccc(-c2cc(=O)c3c(OC)c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 59761198 CNTOEGQIGIWTMD-BVCOQYAMSA-N 476.434 0.362 0 1 JCAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 59767165 ULVBHEFDGPIWAT-BYXQHVMRSA-N 462.407 0.059 0 1 JCAF COc1cc2nc(N(C)CCN(C)C(=O)C(N)=O)nc(NCCCN3CCCC3=O)c2cc1OC 82118235 HREXDIFQLJRVAL-UHFFFAOYSA-N 487.561 0.451 0 1 JCAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1 95868958 HNWBQPFXVYJRDT-AWWSKVOZSA-N 489.569 0.767 0 1 JCAF CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CC[C@H](CO)C4)n3)ccc21 115627350 RNRKZQDHIKVMTN-ZDUSSCGKSA-N 469.523 0.564 0 1 JCAF C[C@]1([C@H](O)CO)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CCC[C@@]23C)C1 136213499 QTMFSBGINUKCNZ-BDAUVSMCSA-N 498.613 0.632 0 1 JCAF 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CC(=O)OC[C@@H]1O[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@@H](O)[C@@H](O)[C@@H]1O 14883409 PKDCJXSRTGTJRC-XNQPPGSRSA-N 474.418 0.663 0 1 JCAF COc1c(C)c(C)c(OC)c(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c1C 27414224 HQVJKMWKQJETPL-RRFJBIMHSA-N 486.414 0.904 0 1 JCAF COc1cc2oc(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC 40916831 RETJLKUBHXTIGH-RWMNSCGUSA-N 476.434 0.362 0 1 JCAF CN1CCN(C(=O)c2cnccn2)[C@@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1 43024734 HJVVPRFMGAXBBU-HSZRJFAPSA-N 481.488 0.638 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O 59766428 YIPNLIAJDSNFQM-YPTZDPLGSA-N 478.406 0.412 0 1 JCAF C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(O[C@@H]2CCOC2)c1 116098860 PYEMJJWRUPXOOG-CRAIPNDOSA-N 453.517 0.749 0 1 JCAF O=C(CN1CCC(C(=O)c2ccc3c(c2)OCO3)CC1)NCc1nc(=O)c2c([nH]1)CCOC2 208814269 NQNHZFQNGJXOBP-UHFFFAOYSA-N 454.483 0.782 0 1 JCAF C[C@@H]1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3 255200682 BPAIDHDPZDCXKQ-NEXHLXQLSA-N 496.597 0.528 0 1 JCAF COc1cc2c(c(OC)c1OC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)Oc1c(O)cc(C(=O)O)cc1O2 2356338245 QSKHZQUOPBBPSH-JSRQGNBESA-N 496.421 0.227 0 1 JCAF COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356396916 ZXLBAXILFSXOEX-COIJTRFSSA-N 480.510 0.685 0 1 JCAF COc1c(O)cc2oc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(=O)c2c1O 2356633292 SYUXAJSOZXEFPP-XBJUMKJNSA-N 462.407 0.059 0 1 JCAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2coc3cc(O)c(OC)cc3c2=O)cc1O 2356648865 RQLOWOYMKFVTBB-ZADIZFFCSA-N 492.433 0.067 0 1 JCAF COC(=O)c1ccccc1NC(=O)c1[nH]c2ccccc2c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356663832 XUNXQNZGEZHUEQ-XEYMTWODSA-N 472.450 0.386 0 1 JCAF CN(C)CCN1CCN([C@H]2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1 95569302 RUUVQRYSMBYWKW-NRFANRHFSA-N 482.054 0.673 0 3 JCAF COC(=O)[C@@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(OC)cc1 96019677 FSNQJTRDGIDDAT-FQEVSTJZSA-N 495.558 0.039 0 3 JCAF O=C1OCc2c1cc1ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1c2-c1ccc2c(c1)OCO2 14726737 TXLXNBLWYBIYQL-ACNKQLGMSA-N 498.440 0.790 0 1 JCAF O=S(=O)(O)O[C@@H]1[C@H](O)[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@@H](CO)[C@H]1O 15112561 GRCHJRYXBWXDQI-RCFRQGPLSA-N 470.452 0.274 0 1 JCAF endogenous,in-man COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)ccc1O 59733192 UXXAEVMOIUAYQT-DIWHTOPUSA-N 462.407 0.792 0 1 JCAF biogenic,in-vitro CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)C(=O)NC1CC1 84759595 NLGCRPNMTFOQBJ-BVOGOJNSSA-N 488.585 0.978 0 1 JCAF CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3)[nH]2)CC1 95554533 HJJVOXHADCHSSN-INIZCTEOSA-N 473.486 0.430 0 1 JCAF CCCSC[C@@H](C(=O)OC)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 253674507 UUJXTHFYNDIXDB-VQHPVUNQSA-N 467.592 0.413 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C2CC(O)C2)C1 1772626512 LBAUYAOVGJAFQD-NZPMRTKLSA-N 480.573 0.477 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1O 2356462571 XLYRQKKDLLDLSH-LPDIDSCSSA-N 478.406 0.412 0 1 JCAF O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc[nH]2)[C@@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@H]1O)c1ccc[nH]1 2356499020 PEWLFUFCUXJGIA-JABIQELNSA-N 459.411 0.357 0 1 JCAF CC(=CCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](C)[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1O)CCCC(C)(C)O 2356529019 QBTBRUNHKDMUKA-FXBJRMAPSA-N 462.580 0.704 0 1 JCAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)O[C@H](CC(=O)O)c1ccccc1O2 2356531349 WGMYIKWUVFQALS-YNKSOITHSA-N 464.423 0.574 0 1 JCAF CC1(C)C(=O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 2356561362 ACDWTWHJUYGFKM-LOYIASQPSA-N 498.613 0.117 0 1 JCAF C[C@H]1[C@H]2C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@]23O[C@@]12CC[C@H]1C[C@@]2(C[C@H]3O)C[C@@]1(C)O 2356627459 KAJCSJKPPLRWPG-OFHQEDFXSA-N 498.613 0.067 0 1 JCAF Nc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)ccc43)cnc2n1 1891286 ATNULGRYPWLXEQ-AWEZNQCLSA-N 480.485 0.585 0 1 JCAF O=C1C=C(c2ccc(CC(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)CO1 31539958 UIMPACXRSOBGQI-PFKOEMKTSA-N 456.447 0.231 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc(OC)c1O 59735504 MJMGQZTXKNKYCG-KHHCVVQUSA-N 462.407 0.706 0 1 JCAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCc3cn(C)cn3)[C@@H]2N1C(=O)C1CC1 95878995 RBBQDQWNEQKMFY-FNGVUUFYSA-N 465.554 0.874 0 1 JCAF CCOP(=O)(OCC)[C@@H](O)Cn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1 103279830 NZDCILJKZJEYCW-LLVKDONJSA-N 475.830 0.311 0 1 JCAF COc1cc(C(=O)O[C@@H]2[C@@H](O)[C@H](Oc3ccc(O)cc3OC)O[C@H](CO)[C@H]2O)ccc1O 206450825 BQFNMUSWSUTBJD-BKZNIZDZSA-N 452.412 0.158 0 1 JCAF CCN(CC)c1c(C)nnn1[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254081869 ZNLIRWNOHWVJJA-KYHREEPGSA-N 484.506 0.688 0 1 JCAF C[C@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)C[C@]4(O)CO 255280651 XKXZHTWOHXJEOL-VGFYIVQZSA-N 498.613 0.466 0 1 JCAF COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC[C@@H](O)CO)cc1 1772589108 ZXBDVALVKCDGJT-HKUPYCBJSA-N 465.553 0.853 0 1 JCAF COc1cc(C=CC(=O)OC[C@H]2O[C@H](OCCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356471365 UPASGSSMBIZMDX-NZURDFQBSA-N 476.478 0.730 0 1 JCAF CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(N)=O)c1)NC(=O)CCC(=O)O 13472229 HDJHMZHITWGFCO-HNNXBMFYSA-N 451.476 0.447 0 1 JCAF COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2coc3cc(O)c(OC)cc3c2=O)cc1O 14645921 RQLOWOYMKFVTBB-FXILAVBZSA-N 492.433 0.067 0 1 JCAF endogenous,in-man COc1cc(O)c2c(=O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O 14647145 OWAGPMBZEPFITQ-FVXSYANMSA-N 464.379 0.109 0 1 JCAF biogenic COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14813869 XEZXZKDKCCSHBV-SSXICUSMSA-N 462.407 0.059 0 1 JCAF COC(=O)/C=C1\S[C@H]2[C@@H](NC(=O)Cc3cccs3)C(=O)N2C(C(=O)O)=C1COC(C)=O 28231913 ASNZLGQBFRJTPE-LQTQFTCYSA-N 466.493 0.649 0 1 JCAF CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(OCCc4c[nH]c5ccccc45)nc32)[C@H](O)[C@@H]1O 28635778 LMJAPBLXLKIKOZ-GRXQJBFDSA-N 467.486 0.267 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 33830759 KSWNCDDLOQQQKB-PFKOEMKTSA-N 488.445 0.924 0 1 JCAF biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cn(Cc4ccccc4)nn3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O 43061434 DAGIXQFLQRGEBP-XUVXKRRUSA-N 469.454 0.626 0 1 JCAF OC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O 49014921 ALPVYHVPUBJWEV-XNIJJKJLSA-N 469.239 0.786 0 1 JCAF COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1O 59766523 NAQNISJXKDSYJD-HZYYNQKNSA-N 478.406 0.497 0 1 JCAF COC(=O)[C@H](CC(C)C)N1C[C@@H]2O[C@@H](C(=O)N3CCN(CCc4ccccc4)CC3)[C@@H](O2)C1=O 140050506 YNUFNAHVOHBRJS-DXBBTUNJSA-N 473.570 0.913 0 1 JCAF COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(OC)c3c2=O)ccc1O 205608480 GABGRWYLASIHKG-LDBVRRDLSA-N 476.434 0.362 0 1 JCAF CC(=O)OC[C@H]1O[C@H](O[C@H]2C(C)=CC(=O)O[C@H]2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356530792 SBJDIMGNSZBTIN-LSPGZXPKSA-N 472.443 0.346 0 1 JCAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@]34[C@H]2[C@@H](O)[C@]2(OCO[C@]25C[C@@H](O)[C@@H]2C[C@@H]3[C@@H]5[C@H]2OC)[C@@H]14 2356537927 LPVPZGIMGQGDTR-RVIXEFODSA-N 465.587 0.637 0 1 JCAF CC(C)c1cc2c(c(O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@]1(O)CC[C@H](O)C(C)(C)[C@H]1CC2 2356711395 XQWLUDAZDUBMCD-DGEARWGRSA-N 496.597 0.711 0 1 JCAF O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@@H]1O)N1CCN(C2=CC=C[CH]N2)CC1 2356831726 CWNOFBGGJWCFAT-TWRVUUBYSA-N 461.970 0.616 0 1 JCAF CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)NCc2ccccc2)CC1 29565184 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O=C(O)[C@@H]1C[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@@H]1O 2356540243 RCARNZYRADWFMI-QJCIXGRCSA-N 460.391 0.511 0 1 JCAF COc1ccc([C@H]2Cc3cccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1OC 2356606436 PTLARODWOGEQLW-UZCAYWRWSA-N 462.451 0.337 0 1 JCAF CC1=CCCC(CO)=C[C@H](O)[C@H]([C@H](CN2CCC[C@@H]2C(=O)O)C(=O)O)[C@@H](OC(=O)[C@H](C)CO)C1 2356875407 ZPXQSIREXUURDD-SSHZTBRUSA-N 483.558 0.802 0 1 JCAF O=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCNCC2)c1)N1CCCC1 13528061 QEMZRJPMHSRLOX-VXKWHMMOSA-N 481.597 0.950 0 1 JCAF CN(C[C@@H]1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 95573641 HENVGZUATRRKJR-HOCLYGCPSA-N 485.501 0.103 0 1 JCAF CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)O 95595795 AMBFLRRMLKPHPJ-PASDCYSWSA-N 471.532 0.299 0 1 JCAF O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1 95906078 ODPBSEVTJBXXEN-MISYRCLQSA-N 455.552 0.781 0 1 JCAF COC(=O)c1cc(C/C=C(\C)CC[C@H](O)C(C)(C)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 205183941 IWBVHETYNCDSPZ-ACKWNHRGSA-N 484.542 0.053 0 1 JCAF CN1C(N)=N[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COC[C@@H]2S1(=O)=O 205399721 IQUBPELHSBAKON-KSSFIOAISA-N 470.433 0.990 0 1 JCAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 238754764 FGOHVEYPHSAVIG-XDNQMCPQSA-N 476.390 0.151 0 1 JCAF COc1c(O)cc2oc(-c3ccc(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(O)c(=O)c2c1O 238771449 XWNFITKEBJGZLQ-QLRSVMEVSA-N 462.407 0.792 0 1 JCAF CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]2(O)[C@@]3(O)[C@@]1(C)[C@@]1(O)C[C@]2(C)[C@@]2(O)CC[C@@H](C)C(=O)[C@]32O1 253701591 LMLOQSQZHLCDQN-DSUFZSSNSA-N 491.537 0.021 0 1 JCAF COC(=O)c1cc(Br)c2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 587219045 NFDLZDSDEUAURM-UWVGGRQHSA-N 471.264 0.936 0 1 JCAF Nc1ncnc2c1c(Sc1ccc(F)cc1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1 1857562155 DVBGRGPNKCSMEL-QJPTWQEYSA-N 456.481 0.567 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 1857624126 XXKIWCKZQFBXIR-JXDTVZCFSA-N 460.391 0.231 0 1 JCAF COc1ccc(-c2coc3cc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc(CO)c3c2=O)cc1 2356490849 XVHFABKQCXOJDM-RBRWEJTLSA-N 474.418 0.232 0 1 JCAF CC(=O)NCSC[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15968751 IYDLBYSWONWDDX-MOPGFXCFSA-N 484.534 0.870 0 1 JCAF biogenic CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nc[nH]n1)C3)N(C)C(C)=O 26280118 WLMGTNFJEKXUEK-KKTRPPJXSA-N 495.584 0.703 0 1 JCAF CN1CCN(C(=O)c2cnccn2)[C@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1 43068391 NQOAQHITYLRUHE-INIZCTEOSA-N 467.461 0.464 0 1 JCAF C[C@@H]1O[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 85509222 HBHVCPGEAYWNOG-CNXONXNASA-N 450.396 0.038 0 1 JCAF biogenic,in-vitro CC(C)(C)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O 95556656 IWCZXZHRKJEEEG-YRGUDCOPSA-N 454.553 0.439 0 1 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NCCCNCCCCNCCCNCCCNCCCNC(=O)c1cc(O)ccc1O 13309001 JLMPLFOTMMZOJF-UHFFFAOYSA-N 452.644 0.485 0 1 JCAF biogenic C[C@H](NC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cn1C)C(=O)OC(C)(C)C 26020574 CFUBNBBLAPNOAP-LBPRGKRZSA-N 488.549 0.497 0 1 JCAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCc2no[n+]([O-])c2C(N)=O)c1 142884842 XGUMDTKNRURYPJ-UHFFFAOYSA-N 458.427 0.567 0 1 JCAF COc1cc2oc(C)cc(=O)c2c2c1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O2 238748013 TWQQOMCPLVXXHZ-OOBAEQHESA-N 452.456 0.009 0 1 JCAF CC(C)=CCC[C@](C)([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C 238809180 LPXMVKIXJADMCT-QCNCPDCKSA-N 931.167 0.245 0 1 JCAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586938622 KVPGVXLUJVRMGI-CQSZACIVSA-N 461.548 0.086 0 1 JCAF CC(C)[C@H](N)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 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485.320 0.984 0 1 JCAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 59767206 QZBZMHBKELXHBZ-NTKSAMNMSA-N 476.390 0.151 0 1 JCAF COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@@H]32)c1 95885263 QRNOCFVGTMPGIX-XODARUQUSA-N 497.614 0.157 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O)c([C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3o2)ccc1O 95889804 YXHFXGHAELQJGK-XNIUVOMHSA-N 462.407 0.100 0 1 JCAF CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21 95892685 VPEDYPFQYJVQKE-VDZJLULYSA-N 467.544 0.688 0 1 JCAF CC(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H](CC=C3[C@H](O)[C@]4(O)CO[C@H]5O[C@@H]2[C@H]3[C@@]5(O)[C@@H]4O)C1=O 100772052 HVLLJUVTXKLMKW-YXAOEMETSA-N 464.555 0.882 0 1 JCAF endogenous,in-man O=C1OCCc2cc([C@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)nc5)C[C@@H]4CO3)ccc21 219371861 JWYJNKHBNBBCQC-TZIWHRDSSA-N 475.509 0.597 0 1 JCAF Cc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nn4)C[C@H]3CO2)ccc(F)c1C#N 219381844 YPAKREDNTQZBQZ-OXJNMPFZSA-N 463.477 0.598 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2ccc(CCO)cc2[nH]1 587222000 GGWYYPIOVNZLLD-AVYPCKFXSA-N 488.589 0.591 0 1 JCAF COc1cc(O)c2c(=O)c(O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)c3)oc2c1 14779575 AKZBYKZKKYYPIP-ULQZTOKYSA-N 492.433 0.067 0 1 JCAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCSCCO 29049294 ITJBJWDFEVAKLX-GOSISDBHSA-N 493.634 0.406 0 1 JCAF O=C(O)CCCC(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49793028 SZFFPDVNLKFFHH-RCAWKPMRSA-N 470.486 0.429 0 1 JCAF Cc1ccccc1S(=O)(=O)N1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 95755222 ATISFWQSJJJVNQ-FBRLZHCOSA-N 473.551 0.368 0 1 JCAF Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)NC4CCCC4)CC[C@H]32)c1 95884715 QENUMWMCMHNVCJ-FJIDUMEYSA-N 456.565 0.167 0 1 JCAF COC(=O)[C@@H](CNC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 100785765 MSNNMQGXMHCOPN-PIKOESSRSA-N 490.605 0.193 0 1 JCAF COc1ccc([C@@H]2Cc3cc(OC)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)O2)cc1 137608011 IVOVLKDBVRGIME-FYRBRTNOSA-N 462.451 0.337 0 1 JCAF CC(C)(C)OC(=O)[C@H]1CCO[P@@](=O)(OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)O1 169320458 DHMBXOBDWMYNTF-OJBIFCSKSA-N 466.355 0.596 0 1 JCAF C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C[C@H](O)[C@H]2O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356313824 CZGFLAQOJPXVRV-UBJVTDPASA-N 464.511 0.497 0 1 JCAF COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3c(C)occc3=O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356441493 VCSQFSOLZRGCBV-UCMHIRGCSA-N 464.423 0.105 0 1 JCAF COc1ccc2c(c1)CC=C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(OC)c(O)cc1-2 2356753407 ULJUKDKFFCRJPF-QWQGWLCTSA-N 460.479 0.832 0 1 JCAF COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1OC(CO)CO 49070699 IXRLOIQOINZSOU-PKTZIBPZSA-N 482.526 0.843 0 1 JCAF biogenic NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)OCCCCO[N+](=O)[O-])cc2)s1 71331143 OCFUQFUKHCFTNG-UHFFFAOYSA-N 481.490 0.132 0 1 JCAF C[C@H]1Cc2cc([C@@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)nc5)C[C@H]4CO3)ccc2C(=O)O1 219371686 ATUMMYKDIQIRET-BUKVSMQUSA-N 489.536 0.986 0 1 JCAF Oc1ccc(N[C@]23c4cc(O)ccc4N[C@]4(CO[C@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H](O)CO[C@@H]23)cc1 299812680 LKHXQBLUDSXVGT-KRAGVXJKSA-N 470.478 0.255 0 1 JCAF NCC(=O)N1CCC(N=c2nc(N3CCOCC3)[nH]c(-n3c(C(F)F)nc4ccccc43)n2)CC1 1772657403 OOERQZLSCDHGEQ-UHFFFAOYSA-N 487.515 0.768 0 1 JCAF C[C@H]1CC[C@]2(CO)C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=CCC[C@@H]2[C@@]1(C)CCC1=CCOC1=O 2356568759 FGLGIHCXOZXWKJ-NOIWAKKTSA-N 496.597 0.818 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O 2356788214 WOWQBWNVGFBXQH-UEKCFCOZSA-N 476.434 0.554 0 1 JCAF O=S(=O)(O)OC[C@@H]1O[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@@H]1O 13340979 WOXRJKNGYKAHCY-JPDQSUBBSA-N 470.452 0.274 0 1 JCAF in-man COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1O 14813771 WKUHPOMCLBLCOV-KMHBYZIFSA-N 462.407 0.059 0 1 JCAF endogenous,in-man O=C1[C@H]2[C@H]3CS(=O)(=O)C[C@@H]3[C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 101194527 RIGCUDJUYAAHDM-USJZOSNVSA-N 467.979 0.308 0 1 JCAF COC(=O)C1=C(O)[C@H](C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@H]1C[C@@H](c1ccccc1)[C@@H]2C(=O)OC 102948952 YEGXVLDEOIDHGW-XQBSQQNUSA-N 462.451 0.888 0 1 JCAF O=C(c1nn([C@H]2CCCN(CCO)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112941113 LLSPYQXCBDPCKL-INIZCTEOSA-N 460.556 0.939 0 1 JCAF CC1(C)[C@H]2CC[C@@H](C(=O)CCOc3nc(N)c4ncn([C@H]5O[C@@H](CO)[C@H](O)[C@@H]5O)c4n3)[C@H]1C2 261097707 FTDMBMYJUDDWSO-JEFHMSQOSA-N 461.519 0.430 0 1 JCAF COc1ccccc1CC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)Cc4cccs4)[C@H]3C(=O)N2C1 2356314109 HJXUBXUJBFVIEA-DYVMYPEFSA-N 496.589 0.727 0 1 JCAF CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](O)[C@@H]([C@@H]13)[C@]1(OC(C)=O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O 2356377988 RRYLZZSYDRTJEL-DGVBQIKDSA-N 465.587 0.419 0 1 JCAF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1C[C@@H]3C[C@@H]4[C@H]([C@H](O)C(=O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@]3(O)[C@H](O)[C@@H]1[C@@]2(C)O 2356646150 RGYJUQBMFNJRRA-SHMWGILDSA-N 477.642 0.943 0 1 JCAF CN1[C@H]2CCN(Cc3ccccn3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356818524 OUSOKNUHIIGPQM-SLSDLSHTSA-N 478.621 0.542 0 1 JCAF NC(=O)C1=CCN(CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)C=C1 2356837333 LJMJJHQHODLYCY-DNVCBOLYSA-N 460.537 0.270 0 1 JCAF CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 27623049 XIZIHTCNJAXTSB-BYMDKACISA-N 478.462 0.144 0 1 JCAF Nc1nc2c(c(=O)[nH]1)[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CC[C@@H]1CN2 27656841 MUNDNNLSVBKBJD-SNPRPXQTSA-N 470.486 0.436 0 1 JCAF O=C(O)CCC(=O)N[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)NCCN1CCCCC1 27709354 LNADIMXOSHEDPK-QGZVFWFLSA-N 493.513 0.097 0 1 JCAF COCCCN1C(=N)C(C(=O)NCCN2CCOCC2)=C[C@@H]2C(=O)N3C=CC=C(C)C3=N[C@H]21 40587832 CGQYZZACNRDIHJ-RXVVDRJESA-N 456.547 0.347 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)c(O)c1OC 59728277 LQEMSOXERJRDFG-DYTUJVSPSA-N 476.434 0.362 0 1 JCAF CCCCNc1nc(N[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(N=O)c(=O)n1C 263594739 CTKNRTIQZGTDDJ-KMANFZQXSA-N 483.478 0.954 0 1 JCAF COc1ccc(CN2C(=O)[C@@H]3C[C@H](O)CN3C3(CN(C4CCN(C(C)=O)CC4)C3)C2=O)cc1 2356320864 SVUUCYMZZNXTDK-FPOVZHCZSA-N 456.543 0.065 0 1 JCAF COc1cc(C=C(Cc2ccccc2)C(=O)O[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@H]2OC(C)=O)ccc1O 2356363579 NNAZKGSHLXNKAW-ACUMWEPGSA-N 488.489 0.941 0 1 JCAF COc1ccc2c(c1)OC[C@H]1c3ccc(OC)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3O[C@H]21 2356391670 YNPMPTSPHXFOLK-CCZKPLNPSA-N 462.451 0.492 0 1 JCAF O=C(C[C@H]1C(=O)Nc2ccccc21)OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356710298 YOTVUKXKJYRTAR-HSFJXCBGSA-N 473.478 0.428 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@H]1O 13373942 AKENCGNASJPQNR-VYNHSPDCSA-N 490.417 0.326 0 1 JCAF in-man CC(=O)Nc1ccn([C@@H]2C[C@H]3OC[C@@H](NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(=O)n1 13830151 VNIOLVNQFIHMFW-DZXRDFMUSA-N 477.518 0.772 0 1 JCAF CNC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 35270397 PIQCDPVLMAIZFH-KRWDZBQOSA-N 478.513 0.928 0 1 JCAF O=C1O[C@H]([C@@H](O)Cn2c(=O)[nH]c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 72173546 UYBBGXSKIBJCDQ-DLBZAZTESA-N 467.434 0.156 0 1 JCAF CC(=O)N[C@@H]1CC(=O)O[C@@H]1[C@H](OC(C)=O)C(=O)N[C@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1 253683959 FGGBOGVZXPAPJB-SKVGKWAASA-N 490.509 0.757 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(OC)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c3o2)ccc1O 257539987 SFCOOUKNSXBTFD-YPCMALBDSA-N 476.434 0.403 0 1 JCAF endogenous,in-man COc1cc2nc([C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)[nH]c2cn1 587219939 BOBIJODXZAXMDW-ZENOOKHLSA-N 475.550 0.460 0 1 JCAF CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)C[C@@H]1NC(=O)[C@@H]2C[C@H](OC)[C@@H](OC)C[C@@H]2N1 618014574 YGNQXMWERRVWBY-WMCFXIKDSA-N 476.574 0.962 0 1 JCAF 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COc1cc2nc(N3CCCN(C(=O)C(N)=O)CC3)nc(NCCCn3ccnc3)c2cc1OC 82118966 DBFPRGUOHKOSKK-UHFFFAOYSA-N 482.545 0.870 0 1 JCAF Cc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1 84740900 BOWQYWJYXVGKJG-UHFFFAOYSA-N 472.575 0.409 0 1 JCAF CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cncnc3)ccc2s1 144268526 WYKWKTOTYQGRII-AWEZNQCLSA-N 455.543 0.244 0 1 JCAF CCC/C=C1/OC(=O)c2c(O[C@H]3O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cccc21 257393487 CCRZCLUIQCKUKD-GBAKUQJZSA-N 452.412 0.202 0 1 JCAF endogenous,in-man CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccccc5)nn4)nc31)[C@H](O)[C@@H]2O 653781773 UMSIUKJTKPZJHN-DHTGQPOCSA-N 461.486 0.145 0 1 JCAF O=C([C@H](CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2 1911570321 KZFFYEPYCVDOGE-LJQANCHMSA-N 457.508 0.772 0 1 JCAF COc1ccccc1CC(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)c4cccn4C)CN3C(=O)[C@H]21 2356307674 LCDWIILIHFMQKV-PPULILFRSA-N 479.537 0.075 0 1 JCAF 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O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 95886871 YFWNIBNJEZCLCG-XEYPJELSSA-N 454.545 0.234 0 1 JCAF COC(=O)[C@H](CNC1CCCCC1)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 100785767 MSNNMQGXMHCOPN-HNJRGHQBSA-N 490.605 0.193 0 1 JCAF NCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1 143955028 MPEJFBHDHHGCAI-KRWDZBQOSA-N 482.609 0.783 0 1 JCAF O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(C(=O)[C@@H]2CSCN2)CC1 147737000 AIHYYPUKYZFECJ-IBGZPJMESA-N 486.573 0.805 0 1 JCAF COC(=O)CC[C@H](NC(=O)Nc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC 169320013 YBQKHHZUUFVONP-HNNXBMFYSA-N 497.516 0.837 0 1 JCAF CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)N[C@H](CC(=O)O)C(=O)O)cc1 169320016 PQDTXBOBMMIMKI-GFCCVEGCSA-N 455.435 0.270 0 1 JCAF Nc1nc2c(c(=O)[nH]1)N=C(CN(C=O)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)CC2 169716115 OARMDIOUWVUTNX-OAHLLOKOSA-N 470.442 0.082 0 1 JCAF COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O 238771614 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461.559 0.689 0 1 JCAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(S(=O)(=O)C(C)C)nc3ccccn23)n1 103280921 JMSCIUMHEFXFKJ-UHFFFAOYSA-N 484.516 0.834 0 1 JCAF COc1c(O)c([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O 238750134 IMYMZHKXWBRMPB-WMKRBWCUSA-N 462.407 0.100 0 1 JCAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc2nc[nH]c2c1 2356299151 ZRZNYSJWAXTWFB-GSPCLOLRSA-N 451.527 0.604 0 1 JCAF CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2 2356493276 NDQRRPNXWVQTKW-XYKOYWHESA-N 484.505 0.185 0 1 JCAF C[C@]1(C(=O)O)CC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C)[C@@H]1CC[C@@]13C[C@H](CO)[C@@H](CC[C@H]12)C3 2356537635 ZRQYTEARUKAHHK-YSNYDQJSSA-N 498.613 0.887 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cccc(C=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 34199275 IUXUNKKLJNQEFC-NXNFSMPISA-N 452.412 0.961 0 1 JCAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O 95773068 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CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCN(C)CC3)O[C@@H]1CO2 95893256 RRCKKFPVDDPSKT-YFVAEKQCSA-N 494.614 0.993 0 1 JCAF CC(C)Cn1c(SCC(=O)[C@H]2C(=O)NC(=O)N(C3CC3)[C@@H]2N)nnc1N1CCOCC1 207850849 KAIWKJPLDCLZBL-CABCVRRESA-N 451.553 0.047 0 1 JCAF CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1 253641062 OUDUEUZRZJNOKY-PBWTXFEYSA-N 494.346 0.403 0 1 JCAF COC(=O)c1cc(Br)c2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2c1 587222039 XTSYYLXMDXCHMZ-NXEZZACHSA-N 471.264 0.416 0 1 JCAF C[C@H](C=C[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356440240 SRPXKFSFCFRKEG-GEPFKLBBSA-N 468.631 0.825 0 1 JCAF COc1cc(-c2coc3cc(O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3c2=O)cc2c1OCO2 2356783500 LNXLTXHTVNCJBX-KHOWPEFISA-N 490.417 0.082 0 1 JCAF COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(C)=O 25420618 COCNNBZQERIROF-RTWAWAEBSA-N 468.510 0.664 0 1 JCAF biogenic CNc1nc(SC)nc2c1ncn2[C@@H]1C[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 29390185 LNUFPAGVJSFPHP-PRJMDXOYSA-N 471.325 0.465 0 1 JCAF C[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1cccs1 40719927 YQQUMNTVUFDLQV-PEGZWESCSA-N 466.570 0.906 0 1 JCAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCN3CCCCC3)O[C@@H]2CO)cc1 95677362 VUOOERVJSWLFKU-SESVDKBCSA-N 451.589 0.950 0 1 JCAF CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95856743 QKNVOCCOOAXREN-JBYIUTFZSA-N 462.591 0.716 0 1 JCAF CNC[C@@H]1Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95859962 KOTZITAVGRXIOH-VBQJREDUSA-N 451.549 0.660 0 1 JCAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(OC)c4)c3=O)[C@H]2N1S(C)(=O)=O 95881396 IPDOLSJWAGUXKW-IZBJGVDFSA-N 461.540 0.583 0 1 JCAF COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1OC 238741638 YTBPZTCMIQMEMA-LCNLMQJVSA-N 460.435 0.656 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C2(O)CCC2)C1 1772616802 BFPVKHYKJHNMEE-QHCPKHFHSA-N 480.573 0.621 0 1 JCAF O=C(N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@H]3C(=O)N2C1)[C@@H](O)c1ccccc1 2356321976 KHDNTHROYWTIIR-WAPOTWQKSA-N 454.527 0.095 0 1 JCAF COc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2c1=O 2356548785 FQKGNOGAGLOTLV-POMTVIDWSA-N 462.407 0.059 0 1 JCAF COc1cc(O)c2c(=O)c(O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)oc2c1 2356618436 SNMLMRSAAZURSB-JHIUIWHUSA-N 462.407 0.059 0 1 JCAF COc1c2c(cc3oc(C)cc(=O)c13)O[C@@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2 13482670 QVGFPTYGKPLXPK-JZNORXAFSA-N 452.456 0.009 0 1 JCAF O=C(O)CCCC(=O)NC[C@H]1O[C@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 27106225 SZFFPDVNLKFFHH-NXCDGLKQSA-N 470.486 0.429 0 1 JCAF COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(O)OC[C@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 31870969 VAKXMSZDJZZHIA-IXDOHACOSA-N 465.399 0.790 0 1 JCAF CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@@](OC)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14 85530527 ZSZBLSHAQNIIEE-ZSHHATLYSA-N 481.630 0.925 0 1 JCAF biogenic,in-vitro O=C(NCCCN1CCOCC1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCCCC1 95795953 WAAWTMKUPFZNJI-NAMDQGSHSA-N 486.613 0.757 0 1 JCAF Cc1ncc(C[n+]2c([C@H](O)CF)sc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 584904872 RCUDZGRKYWDHTO-LLVKDONJSA-O 487.363 0.845 0 1 JCAF in-vitro Cc1c(NS(=O)(=O)c2ccc3nc([C@@H](O)[C@H](O)C(=O)O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586888954 KWKIXXHKHLMODO-ROUUACIJSA-N 487.494 0.640 0 1 JCAF C[C@H](Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12)c1ccccc1 1857555031 MERAJHAIEGWCIZ-OEYKEUIASA-N 482.544 0.101 0 1 JCAF Cc1csc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)n1 1857574627 GXACJNQNAPRWQU-DJLDLDEBSA-N 459.535 0.193 0 1 JCAF C[C@H](O)Cn1ncn(-c2ccc(C(F)(F)[C@](O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)c1=O 1857760273 QOSSDJPVHNWIOT-BUXKBTBVSA-N 494.409 0.754 0 1 JCAF COc1cc(C(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O 2356447910 JCEBPWPHOBEOSJ-JOLONKIQSA-N 480.466 0.339 0 1 JCAF CN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)Cc1cnc2nc(N)nc(N)c2n1 1560468 NQABEGQOYHXDOV-AWEZNQCLSA-N 468.474 0.264 0 1 JCAF CC[n+]1cn([C@@H]2O[C@@H](CO[P@@H](=O)O)[C@@H](OC(C)C)[C@@H]2OC(C)C)c2nc(N)[nH]c(=O)c21 169728834 GOPKSBXOQPQVPI-XZBIERFOSA-O 460.448 0.497 0 1 JCAF Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O 207179467 SMQGTMCSOXDWCW-NNBWCPGRSA-N 476.434 0.372 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2c(C)ccnc2[nH]1 587222197 HJMSVRYOQMXZOB-ZQIUZPCESA-N 459.551 0.759 0 1 JCAF COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356336182 HVZUFDAWJOXFQU-JXDTVZCFSA-N 460.391 0.445 0 1 JCAF CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2ccc(O)cc2)c(O)c1 2356460794 JZRKNIFBJUEAOD-HVJVJISESA-N 462.451 0.663 0 1 JCAF COc1cc(O)c(C(=O)c2ccc(O)cc2)c(O[C@H]2O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356533658 NZOUTWVFWHDHBO-DSTKQXLTSA-N 464.423 0.087 0 1 JCAF C[C@@H]1[C@@H]2C[C@H](O)C(C)(C)[C@]23O[C@]12CC[C@@H]1C[C@]2(C[C@H]3O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@]1(C)O 2356603204 BVSZAFJSLKTTTB-JYFOGYSUSA-N 498.613 0.067 0 1 JCAF CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356621531 FOXNJWZLANRZNJ-MIKTVYOASA-N 494.537 0.854 0 1 JCAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@]1(O)C(C)(C)C[C@H](O)[C@H](O)[C@]21C 2356764430 HPVWQCITQNUDLJ-XMYABFRNSA-N 452.500 0.520 0 1 JCAF O=C(CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NC[C@@H]1CCCO1 95566906 JEFSNEFPMHSOBP-GBGRJFDSSA-N 496.524 0.773 0 3 JCAF Nc1nc(NCCc2ccc(Cl)cc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13834800 PQDQBBBOIWZVKS-LSCFUAHRSA-N 455.302 0.981 0 1 JCAF NCCOCCOCCN[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 27993797 ZHYDNEMAJISDOR-FBMVUXKMSA-N 473.614 0.906 0 1 JCAF COc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(O)c(OC)c(O)c3c2=O)cc1 59728991 BLIRHCSFBFMKSD-MDJJXBGDSA-N 476.434 0.403 0 1 JCAF CC(C)c1cc(-c2coc3c(CO)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)ccc1O 85510802 PLZZCAWIBCBPEU-FGBFUVBKSA-N 488.489 0.960 0 1 JCAF biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C(C)=CC(=O)O[C@@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 238738141 SBJDIMGNSZBTIN-DEDCCXMGSA-N 472.443 0.346 0 1 JCAF CC(=O)Nc1ccn([C@@H]2C[C@@H]3OC[C@H](NC(=O)[C@H]4CCCN4C(=O)OC(C)(C)C)[C@@H]3O2)c(=O)n1 254003253 VNIOLVNQFIHMFW-CRCOGDFISA-N 477.518 0.772 0 1 JCAF C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C[C@H](O)[C@]13C[C@H](CO)[C@H](CC[C@@H]21)C3 299819590 ARWPYXKMKHEJGV-PJJQXYIRSA-N 498.613 0.322 0 1 JCAF O=C(CN1CCN(C[C@@H]2NC(=O)[C@@H]3[C@H](N2)SC[C@@H]3c2cccs2)CC1)NC[C@@H]1CCCO1 618013481 SVBFQUXMHXMZFJ-FQARZXJGSA-N 479.672 0.479 0 1 JCAF 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C[C@H]1CC[C@]2(C)C(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=CCC[C@@H]2[C@@]1(C)CCC(=CCO)CO 2356588208 LSHAKRWABGHINZ-VOTHIFEHSA-N 498.613 0.800 0 1 JCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 2356601302 RFOADCMLJDPPGW-BEUFEYIVSA-N 458.964 0.363 0 1 JCAF Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1 4057271 FBCUHJFTIPTIOS-OAHLLOKOSA-N 495.989 0.775 0 3 JCAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1 3940139 PACZTXUZEYVPIY-UEXGIBASSA-N 457.508 0.606 0 1 JCAF Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](C/C=C/C(=O)O)C(=O)O)cc3)cnc2n1 27874698 ALEHWQGJHMSGMZ-KNVIWWDSSA-N 452.431 0.410 0 1 JCAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCCCCCO 29049434 CAZKJJJUDWJLBS-LJQANCHMSA-N 475.594 0.844 0 1 JCAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccc(F)cc2)O1)NCCCN1CCOCC1 95885605 LIWLAFXTMOQFDF-GPJHCHHRSA-N 493.576 0.804 0 1 JCAF CC(=O)OC[C@@]1(OC(C)=O)[C@@H](OC(C)=O)[C@@]23O[C@@H]1[C@H]1CC(=O)CC[C@]1(O)[C@@H]2C=C(C)[C@@H]3OC(C)=O 95913846 ASTRCBLKZGXTKX-SHOITQHFSA-N 494.493 0.542 0 1 JCAF biogenic,in-vitro Cn1ccnc1C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772631220 OTWYZFDETDKTLO-DEOSSOPVSA-N 490.572 0.753 0 1 JCAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)ccc2c1COC2=O 1772632653 XMKWSOMGEWDNMM-JXFKEZNVSA-N 476.497 0.258 0 1 JCAF COc1cc(C[C@H](CO)c2cc(C=CCO)cc(OC)c2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)ccc1O 2356503235 AKLXCEXECAYESR-JMGBLSCZSA-N 492.521 0.551 0 1 JCAF CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@@](O)([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@H]1[C@H]2OC 263591896 YOTUXHIWBVZAJQ-KGXHTLQKSA-N 467.603 0.271 0 3 JCAF O=c1c(O)c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2)oc2cc(O)cc(O)c12 14644476 KOOUIKGQPNHKGP-UHFFFAOYSA-N 462.366 0.940 0 1 JCAF biogenic O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)coc2cc3c(c(O)c12)OCO3 15104410 SWSLNGRJTHYWLO-OWXOAOOASA-N 460.391 0.073 0 1 JCAF endogenous,in-man CN(C)c1ccc(C(=O)N2CCN(C(=O)c3cccn3C)C[C@@H]2C(=O)N[C@@H]2CCCNC2=O)cc1 25430700 HGWKXHPPEAAUBV-TZIWHRDSSA-N 480.569 0.453 0 1 JCAF biogenic CSc1nc(N)c2ncn([C@@H]3C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O3)c2n1 34804806 ODAXSQTYAJHMKC-ACZMJKKPSA-N 457.298 0.005 0 1 JCAF CN(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCC[C@@H]21 40917409 NCHJZVXFXOCVMJ-UKPHBRMFSA-N 497.599 0.329 0 1 JCAF COc1c([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC 59761806 LRJVZJKYYZEITI-DIIXEOIDSA-N 476.434 0.403 0 1 JCAF CC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O 95593768 UEEDAJVGGQGTKG-WKRCXCSHSA-N 499.586 0.587 0 1 JCAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc3c(c2)OCO3)O1 95886979 VRGVSGBQMQXRTJ-LJCCNALRSA-N 465.503 0.709 0 1 JCAF CCOP(=O)(C[C@@H](O)Cn1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)nn1)OCC 103279874 VGVSOZGFMWGIRY-LBPRGKRZSA-N 489.857 0.354 0 1 JCAF O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 105483872 WJAWRIRCIFKHEV-OYNZLANYSA-N 478.299 0.169 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3c(=O)c2O)ccc1O 238762123 ZTZRRQUEEVRILM-FDTPGTFWSA-N 462.407 0.792 0 1 JCAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 587863550 NHGPBSLKJSVDEM-BNEJOLLZSA-N 468.388 0.735 0 1 JCAF COc1c(-c2cc(O)c(O)c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c2)oc2cc(O)cc(O)c2c1=O 14647273 QCMDBALWJYMZBK-OOFQLRPASA-N 464.379 0.109 0 1 JCAF biogenic CCCC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O 26503848 CKBUUATXFCJPDB-JKSUJKDBSA-N 450.492 0.849 0 1 JCAF COC(=O)[C@@H](CSCC(C)C)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 100784751 OXZYWCJVLTXOAW-XMTFNYHQSA-N 481.619 0.659 0 1 JCAF COC(=O)[C@H](CC(C)C)N1C[C@@H]2O[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)[C@@H](O2)C1=O 140050801 JWSRCJGHAVYYRK-DOIPELPJSA-N 459.543 0.871 0 1 JCAF 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CC1(C)c2ccc(CN[C@@H]3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O] 102036460 JMGSSIAPORGMMB-POVPESKVSA-N 471.538 0.677 0 1 JCAF COC(=O)[C@H]1[C@H](c2ccc(C)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(=O)CN1S(C)(=O)=O 1857572695 RUACOAMJVHCUGA-RBUKOAKNSA-N 481.552 0.534 0 1 JCAF CCN1C[C@@]2(C)C=C[C@H](OC)[C@@]34[C@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@]25C[C@H](O)[C@H]2C[C@]3(O)[C@H]5[C@@H]2OC)[C@@H]14 2356781563 IWDNFYTUTCUHPW-JRENHPOKSA-N 491.581 0.472 0 1 JCAF O=C(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1cccc(CN2CCCC2)c1)N1CCOCC1 2356810817 BBUOWJVAOHPSOH-NCYKPQTJSA-N 469.546 0.685 0 1 JCAF OC[C@H]1O[C@@H](n2cnc3c(NN4CCC(Oc5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 3930500 YIBZLEUFUQPPBJ-WVSUBDOOSA-N 476.921 0.962 0 1 JCAF COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O 40976243 XZLMXNUIGRSHEV-JRAQAQISSA-N 496.509 0.391 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@](O)([C@H](O)[C@H]23)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 169649476 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JCAF Nc1ncnc2c1nc(SCCCc1ccccc1)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 49115543 JMJDJKRUMCJTKC-SCFUHWHPSA-N 497.470 0.862 0 1 JCAF COc1cc([C@@H]2c3cc(O)c(OC)cc3C[C@H](CO)[C@@H]2CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O 85858919 HLTAJPBMZNNKMA-QLLDLQEKSA-N 492.521 0.483 0 1 JCAF in-man CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCON(C(=O)CO)CC4)nc3)c(F)c2)C(=O)O1 96933623 UFERERCKBVFQTH-SFHVURJKSA-N 487.488 0.922 0 1 JCAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1 299860352 JECKMXQKZJERLG-HKUYNNGSSA-N 485.545 0.018 0 1 JCAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)O 587217902 DDTGEEPGFITDDX-SCZZXKLOSA-N 466.394 0.160 0 1 JCAF N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H]1O 13470210 HDPXLHTWJXNUCC-CTWCOEIASA-N 482.282 0.621 0 1 JCAF Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCCNC(N)=O)C2)C(=O)O)c(C)c1 13803613 WIHMEUNVCQPVOZ-WBVHZDCISA-N 497.574 0.443 0 1 JCAF COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1 28226127 KFRIMCWQVDNABD-UHFFFAOYSA-N 476.540 0.715 0 1 JCAF C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 29225368 VXOCNYVVIKLLMX-WBAXXEDZSA-N 498.588 0.173 0 1 JCAF NC(=O)CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 29246794 KOYLJPJGQRHOEQ-KRWDZBQOSA-N 496.480 0.457 0 1 JCAF COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@H](CO)O[C@@H]2n2cnc3c(NC(=O)C(C)C)ncnc32)c1 40498378 QUXBQUFTVADILE-TUBQSGQPSA-N 470.486 0.479 0 1 JCAF CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 95887771 QICYWJCDSALLPT-ZVVDCOBXSA-N 490.557 0.721 0 1 JCAF CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(O)=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C=C12 136773475 RFCSEFDMNDMFCO-OUCBCNBBSA-N 498.488 0.382 0 1 JCAF CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(N)=O)cc3)cc2s1 145490838 HVYOHZNGFVHKCW-MRXNPFEDSA-N 496.592 0.553 0 1 JCAF CC(C)N1C(=O)[C@H](C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)[C@@H]2CCC[C@@H]21 169686383 DYLIBJRPUSFZNC-INWMFGNUSA-N 468.557 0.985 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC(C)=O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2=O 255209929 FSSBGPXAALKIQH-VINDXYSSSA-N 493.597 0.396 0 1 JCAF CC(C)N1CCC(C(=O)Nc2ccccc2OCCCO[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)CC1 299838872 WHUQXGUMMKOMGZ-WKKMNAASSA-N 482.574 0.331 0 1 JCAF CC[C@H](C)C(=O)O[C@H]1C[C@H](O)[C@H](O)C2=C(O)[C@@H](O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 473180445 QKTMHYRKOJXRLQ-AEIVNDRXSA-N 474.547 0.492 0 1 JCAF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCCN2C(=N)NC(=N)N[C@@H]12 1772599769 HARWFBRXTCPOLU-LUKYLMHMSA-N 450.588 0.037 0 1 JCAF CC[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cc2n(c(=O)c1C)[C@@H](O)c1cc3ccccc3nc1-2 2356453384 WGXCXIBEEPBFOO-CTKVZUCJSA-N 484.505 0.492 0 1 JCAF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)C1=NO[C@@H](CCCCNc2ncc[nH]2)C1 13803574 VTKFSONVTHBFEO-YOEHRIQHSA-N 478.531 0.685 0 1 JCAF COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O 59728993 CNOURESJATUGPN-STHNKMCASA-N 462.407 0.059 0 1 JCAF COc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)c2c1=O 59768064 DKWQRYDJKSHULB-JMSVCZPOSA-N 476.390 0.151 0 1 JCAF CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4OC)c3=O)[C@@H]2N1S(C)(=O)=O 95879514 AYPNSGOANUYDHG-FEHORTKBSA-N 461.540 0.583 0 1 JCAF Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)O2 95913778 VOYSOOOEBGYFAP-YBPZSCBASA-N 478.450 0.305 0 1 JCAF biogenic,in-vitro N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@@H](CNC4CCCCC4)C(=O)O)c(=O)n32)CC1 100786882 KBTGWMHXHSGVJY-JFRXWTBNSA-N 476.578 0.104 0 1 JCAF Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 254201012 SGIQWIIDVMJDOA-USYVTKNRSA-N 492.326 0.668 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc3c(cc2[nH]1)OCO3 587222215 ICSXWEAIMAAKEM-WWGRRREGSA-N 488.545 0.785 0 1 JCAF CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O 2356434867 HKYOVILVNXGWMH-ZRNYENFQSA-N 456.543 0.556 0 1 JCAF NC(=O)[C@@H]1C[C@@H]2CC[C@H](O)C[C@@H]2N1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)Cc1ccc(O)cc1 2356756553 NGUWJJZEICUAEZ-ZBWRWGTISA-N 495.576 0.639 0 1 JCAF OC[C@H]1O[C@H](Oc2ccc(C3=C(O)C=C4C(O)=CC(O)=C[C@@H]4O3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 2356815537 CSTZZBRTLJZHGN-SIFVSHMBSA-N 450.396 0.020 0 1 JCAF Cn1c(=O)c2c(nc(Nc3ccc(Cl)cc3)n3c(=O)n(-c4ccccc4)c(=O)n23)n(C)c1=O 1857720 BYVSIPNFZUMKBF-UHFFFAOYSA-N 465.857 0.893 0 1 JCAF O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 17194022 WJAWRIRCIFKHEV-CNMWIUBYSA-N 478.299 0.169 0 1 JCAF COC(=O)CNC(=O)CNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 28524273 GJZPDXKFPWGUKH-MMLLQUPCSA-N 468.554 0.880 0 1 JCAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3cnccn3)c2O[C@H]1CN(C)S(C)(=O)=O 95835929 UZSABWZOKDPBSM-DOXZYTNZSA-N 491.570 0.840 0 1 JCAF CN(C)C(=S)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 101467474 FFORQPDNYQWXDX-CTYNMTQHSA-N 464.573 0.570 0 1 JCAF CC(=O)O[C@H]1C(=O)O[C@H]2O[C@@]34C(=O)O[C@H]5C[C@@H](C(C)(C)C)[C@@]21[C@@]53C[C@@H]1OC(=O)[C@@H](C)[C@@]14O 136066333 QXTXQZFLGPPLLX-CHIUYOMBSA-N 450.440 0.231 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O 198467094 VPAMSOBSVIRWGX-PFKOEMKTSA-N 488.445 0.924 0 1 JCAF COc1cc2oc(C)cc(=O)c2c2c1C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O2 2356581367 TWQQOMCPLVXXHZ-YLHFPTHOSA-N 452.456 0.009 0 1 JCAF CCCCC[C@@H]1CCCCC[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H](O)[C@H](O)C=CC(=O)O1 2356831796 JRUPWHSLHIDIPV-VQEDTENTSA-N 490.590 0.296 0 1 JCAF NC(=O)CCCNC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)[C@H]1CCCN1 3840409 BMOGYJGGVXDDJB-KSZLIROESA-N 462.526 0.441 0 1 JCAF biogenic Nc1nc(O)c2c(n1)NCC(CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 5544599 VEBDSVCWCXWVOS-ZDUSSCGKSA-N 457.447 0.812 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O 14727302 YIPNLIAJDSNFQM-VANKQMEZSA-N 478.406 0.412 0 1 JCAF biogenic O=S(=O)(O)CCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 27330994 KINMXHQJOCUMCC-HSSOGYSNSA-N 487.579 0.858 0 1 JCAF CC1(C)N(O)C(c2ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc2)=[N+]([O-])C1(C)C 29041346 HFEAHTZHPRNYTQ-HNNXBMFYSA-N 464.523 0.417 0 1 JCAF Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCc4ccncn4)CC[C@H]32)c1 95885814 JIKGIGXADPTMRU-KIZRIRGWSA-N 490.582 0.790 0 1 JCAF C[C@@H](c1ccccc1)[C@H]1C(=O)NC(=O)[C@@H]1CC[C@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O 194853827 JEGDRZUZCKRZFN-BLLPRTIHSA-N 489.525 0.618 0 1 JCAF Cc1c([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)ccc(F)c1C#N 206952318 QBNGVEBGOIDQEP-OXJNMPFZSA-N 463.477 0.598 0 1 JCAF CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12 299872472 ZGIPMGGESRKDMZ-UJJIFHMVSA-N 478.885 0.439 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C2(N)CC2)C1 1772618920 NQIYDJDJTQJTLE-QFIPXVFZSA-N 465.562 0.197 0 1 JCAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H]3O[C@H](CNC4CCN(C(C)=O)CC4)[C@@H](O)[C@H]3O2)cc1 2356289417 VNGOEWRQQJFMRI-OSGAQNHASA-N 461.559 0.588 0 1 JCAF O=C(N[C@@H]1CCCNC1=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cnccn1 25433960 YKGRLNVOCPOSIL-AEFFLSMTSA-N 451.487 0.230 0 1 JCAF biogenic COc1ccc([C@@H]2CCc3c(cc(O)cc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O2)cc1OC 59727904 ZNWIOJJMPZWSQO-HTWUBMRGSA-N 464.467 0.654 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)cc1O 59734913 ADVFPEKLSDNTRV-DGHBBABESA-N 462.407 0.100 0 1 JCAF O=C(NC[C@H](O)CO)[C@@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@@H]23)O1 89469200 VGSRMCXZHVZDIW-BUPGNNDWSA-N 468.554 0.553 0 1 JCAF COCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1 95887503 ZIIKQONHXRNGRF-UOVPBQLFSA-N 460.524 0.276 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 169634667 KSWNCDDLOQQQKB-LKAHAZCJSA-N 488.445 0.924 0 1 JCAF COC1CN(C(=O)N2CC[C@](C)(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)C1 1772617522 AHBSDUREJYLWEH-DEOSSOPVSA-N 495.588 0.630 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 2356471509 QKLYJIKAXZTXDW-RQNJPMPDSA-N 462.407 0.706 0 1 JCAF COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356696814 UCMPMVZIJFSAEQ-DSTKQXLTSA-N 462.407 0.059 0 1 JCAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](OC(C)=O)[C@H]32)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@H]1C2=O 2356710477 FSSBGPXAALKIQH-YJISUDGISA-N 493.597 0.396 0 1 JCAF CSc1cccc(NC(=O)N[C@@H]2CCN(C(=O)c3cnccn3)[C@H]2C(=O)N(C)CC(N)=O)c1 25171150 VPIKXZQIOPDYRQ-CRAIPNDOSA-N 471.543 0.547 0 1 JCAF biogenic COc1ccccc1CC(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)c4cccn4C)CN3C(=O)[C@@H]21 25175846 LCDWIILIHFMQKV-NIRMNWTQSA-N 479.537 0.075 0 1 JCAF biogenic O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 95905908 GSQYQSMPSCYPFS-UHOSZYNNSA-N 475.995 0.365 0 1 JCAF CC1(C)OC[C@]2(CO[C@@H](OC[C@H]3O[C@@H](OC[C@@H]4[C@@H]5CC[C@@H](C5)C4(C)C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)O1 138046285 WMCBNRYIQQZLBT-XTAOQEDHSA-N 488.574 0.138 0 1 JCAF O=C(CN1C(=O)C=CC1=O)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169367695 AOOJCPCEIPSLBL-LFGDCQQWSA-N 479.533 0.366 0 1 JCAF COc1cc2oc(C)cc(=O)c2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OCC=C(C)C 238750160 ODSYXXQLLPYTFR-LNBCOLIQSA-N 452.456 0.634 0 1 JCAF CC(=O)OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 238757796 DZGFKDBOJHRIFR-BKZNIZDZSA-N 452.412 0.927 0 1 JCAF O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc12 257475740 LPGWQGDUKIPAME-SDZYHPKLSA-N 484.505 0.424 0 1 JCAF endogenous,in-man OC[C@]1(O)CO[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H]1O 299840858 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COc1cc(OC)cc(S(=O)(=O)c2ccc(CNC(=O)[C@@H]3C=c4cn[nH]c4=NC3)nc2)c1 1772628961 JBHAOMWKNFTAMF-CQSZACIVSA-N 455.496 0.001 0 1 JCAF C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)n1c(=O)c(NC(=O)c2ccc3ccccc3c2)cn(C)c1=O 1857642245 RWMHVXIMLIHOIM-IEBOFQNGSA-N 466.450 0.264 0 1 JCAF O=C1NCCC[C@@H]1NC(=O)[C@H]1CN(C(=O)NC2CCCCC2)CCN1C(=O)c1cnccn1 2356599333 UWBHOEKIVMFWRG-FUHWJXTLSA-N 457.535 0.040 0 1 JCAF CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1 13977959 XWJSKDLFYUFZLF-FYIGHOIKSA-N 485.364 0.945 0 1 JCAF CO[C@]1(NC(=O)CCCC(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]21 14617058 RVSUGOGPFBLYIU-GOEBONIOSA-N 474.542 0.598 0 1 JCAF biogenic COC[C@@H](C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)OCC(CO)COC3=O)C1 27307602 FQDRTTRJMQIQNG-GNRJFZPFSA-N 483.558 0.464 0 1 JCAF COc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](CO)O[C@@H]2n2cnc3c(NC(=O)C(C)C)ncnc32)c1 40498380 QUXBQUFTVADILE-HLGHJSQDSA-N 470.486 0.479 0 1 JCAF CC(C)[C@H]1/C=C\C(=O)NCC/C=C\[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 169362735 RUWSLQOIGKYPEZ-ONWJCGESSA-N 493.605 0.677 0 1 JCAF O=C1CCCN1CCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3Cc4ccccc4C3)C2)C1=O 2356289926 DLVRYIMRBFOOBN-LEWJYISDSA-N 452.555 0.025 0 1 JCAF COc1cccc(NC(=O)N[C@@H]2CCN(C(=O)CSC)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)c1 2356321110 OTEGPXZJUVXHAH-RYRKJORJSA-N 463.560 0.626 0 1 JCAF COc1ccc([C@H]2CCc3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3O2)cc1O 2356744541 OWIWTGCIOOWGCZ-PNFOQZTFSA-N 464.423 0.444 0 1 JCAF NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)O)cc2)s1 13471995 XPZCWRLFOWPBIA-DTVLGXAZSA-N 499.552 0.448 0 1 JCAF CO[C@H]1C(=O)N2C(C(=O)N3CCC(C(=O)O)CC3)=C(C)[C@@]3(CC34CCCC4)S(=O)(=O)[C@@H]12 13912172 OPWWUGOYNUTAAW-UQASEVPWSA-N 452.529 0.898 0 1 JCAF C[C@@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 28265370 BEYZYYLWBYDYNB-GLQYFDAESA-N 472.502 0.875 0 1 JCAF CCCCCCn1c(=O)c2c(ncn2[C@H]2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCCCC)c1=O 49020693 JGOAVWGPNCDCCZ-SUWCGCSTSA-N 479.578 0.886 0 1 JCAF COc1c(C)c2c(c(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c1C/C=C(/C)CCC(=O)O)C(=O)OC2 100053696 BYFGTSAYQQIUCN-NJJQQCEQSA-N 496.465 0.299 0 1 JCAF world CC[n+]1cn([C@@H]2O[C@H](CO[P@@H](=O)O)[C@@H](OC(C)C)[C@@H]2OC(C)C)c2nc(N)[nH]c(=O)c21 169728836 GOPKSBXOQPQVPI-MBMVNNNZSA-O 460.448 0.497 0 1 JCAF COc1cc(O)c(CCC(=O)c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 238789143 HOGAZAFLJQZCKI-QMCAAQAGSA-N 450.440 0.101 0 1 JCAF B[P@@](=O)(OC[C@@H]1CC[C@H](n2cc(C)c(O)nc2=O)O1)O[P@](=O)(O)C(F)(F)P(=O)(O)O 299846888 UDHJMFCDWCBBKV-XLRVHNNBSA-N 495.998 0.623 0 1 JCAF C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@@H]1N1CCC(=O)NC1=O 618017103 CWXOMEMUOUBBDB-JTSKRJEESA-N 475.498 0.607 0 1 JCAF CC1(OC(=O)N2CC[C@](C)(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)CNC1 1772601967 PPGQZBUZRDNTMP-QHCPKHFHSA-N 495.588 0.678 0 1 JCAF CCOC(=O)CCc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c2occ3c2c1CC[C@@H]3CO 2356486177 IERGEHZWGSNCPA-LDBDBERQSA-N 496.509 0.138 0 1 JCAF CCN1C[C@@]2(COC)CC[C@H](O)[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](C1)[C@H]2O 2356654557 BWOVBUJCJDASBC-ORNUFCRKSA-N 467.603 0.007 0 1 JCAF COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)OCO4)cc1O 14436931 XHSLMHXCQNTDSB-ACHWMHAISA-N 490.417 0.729 0 1 JCAF O=S(=O)(O)O[C@@H]1[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@H](CO)[C@@H](O)[C@@H]1O 15112504 NSGOKDPIHZLAAL-QQZCGJIKSA-N 470.452 0.274 0 1 JCAF endogenous,in-man Cn1c(=O)n([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)c2ccccc21 15969370 XCCPELSYJIDVCL-PKOBYXMFSA-N 481.509 0.502 0 1 JCAF biogenic CC(C)=CC(=O)NCCC[C@H](NC(=O)[C@H]1[C@@H](NC(=O)NC(C)C)CCN1C(=O)C=C(C)C)C(N)=O 25174118 QOJVLJJHEVIORC-BBTUJRGHSA-N 492.621 0.462 0 1 JCAF biogenic COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H](O)OC3=O)C[C@]21C 28702188 WUYGOOXHDSWMJT-WVGVCNLGSA-N 464.467 0.836 0 1 JCAF CC(C)[C@@H](NCC(=O)O)C(=O)N[C@@]1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccncc2C1 36179068 ZJMYARLVRTXNSZ-YKSBVNFPSA-N 466.542 0.334 0 1 JCAF CC(=O)C[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1 40828207 AOPOXXKCBZWEHK-ARFHVFGLSA-N 453.517 0.318 0 1 JCAF COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12 59729147 YJBZWKGFYVMPDY-FYWNELHYSA-N 462.407 0.059 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O 59761389 YNCUMSMKOCVUFW-WORYTRMDSA-N 492.433 0.067 0 1 JCAF O=C(C1CN(S(=O)(=O)c2cccc3nonc23)C1)N1C[C@@H]2CN(c3ccncc3)C[C@@H]2C1 84708869 MUFOQBUFZZAQMG-GASCZTMLSA-N 454.512 0.833 0 1 JCAF CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@](C)([C@H]3OC(=O)C=C3C)[C@@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14 95909377 OTNSHYRETRNONW-KIBZZZOKSA-N 480.510 0.215 0 1 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Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3[C@H]2CCN(S(=O)(=O)C3CC3)C2)cn1 1772618993 WZTOUNDDPDRTLZ-HNNXBMFYSA-N 472.575 0.281 0 1 JCAF Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1 1857563875 NUCKXYNLHCNDCE-HWAANXBSSA-N 470.508 0.685 0 1 JCAF COC(=O)[C@@H]1O[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(OC)c(O)c4)oc23)[C@H](O)[C@H](O)[C@H]1O 2356513233 WHWSCJLBWILGIF-LDNJSWSKSA-N 490.417 0.281 0 1 JCAF C[C@H](CO)c1cc2c(c(O)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC2 2356675128 IACPYMAYLYRWCN-USOZOIMQSA-N 496.597 0.668 0 1 JCAF CCN1C[C@@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@@]2(OCO[C@]25C[C@H](O)[C@H]2C[C@@]3(O)[C@H]5[C@@H]2OC)[C@@H]14 2356713554 MGAIQHPJACUASC-RRTDVSHASA-N 451.560 0.125 0 1 JCAF C[C@@H]1O[C@H](O[C@H]2[C@@H](O)C[C@@H](OCCOC(=O)c3cnc4ccccc4n3)O[C@@H]2C)C[C@@H](N)[C@@H]1O 26660834 GHVQIDIORQPTQN-QRHVBCFZSA-N 477.514 0.507 0 1 JCAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 26673005 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497.581 0.866 0 1 JCAF O=C1NC[C@H](CCC(=O)N2CCN(C3=CC=C[CH]N3)CC2)N2C[C@H](NCc3ccc(F)cc3)C[C@@H]12 2356828267 OBUGYLAADWXDDM-VJBWXMMDSA-N 481.596 0.944 0 1 JCAF COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@@H]2n2cnc3c(NC(=O)C(C)C)ncnc32)c1 27527174 QUXBQUFTVADILE-VSSLKZNWSA-N 470.486 0.479 0 1 JCAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O 39807507 FHHYVSCGOMPLLO-IHPCNDPISA-N 482.493 0.515 0 1 JCAF CC1(C)S[C@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCCCC[C@@H](N)C(=O)O)N[C@H]1C(=O)O 64633719 WJEDAXQWYZLHII-QSOKESPWSA-N 480.587 0.307 0 1 JCAF in-man C[C@H](N)C(=O)N1C[C@@H](C(=O)NCCCCN)[C@H](C(=O)NCCc2ccc3ccccc3c2)C1 72118337 WIOFHSBUEJGLSF-MTNREXPMSA-N 453.587 0.775 0 1 JCAF CCC(=O)N1CC2(CN(C(=O)CN3CCOCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95666011 WODPIPJRJHUPLK-LJQANCHMSA-N 456.543 0.874 0 1 JCAF Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 95907953 RVDWTGCIOVVFDR-UFYCRDLUSA-N 477.587 0.346 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 105320157 JVBLTQQBEQQLEV-LMSGBMLGSA-N 467.603 0.271 0 1 JCAF Cc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c(F)c1 1857594514 GRYCCRMITKNCNZ-DMDPSCGWSA-N 470.508 0.876 0 1 JCAF COc1cc2c(cc1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]1NCCc3cc(OC)c(O)c-2c31 2356300984 PHJWMWWKWBKFQU-ZOLCSXMDSA-N 489.477 0.090 0 1 JCAF O=C(NC1CCCCC1)N[C@@H]1CCN2C(=O)[C@H](CCCNC(=O)c3cnccn3)NC(=O)[C@H]12 2356307752 PKDADCYJFSPLJZ-RYRKJORJSA-N 457.535 0.086 0 1 JCAF C[C@@H]1C=CC=CC[C@H]2O[C@@H](C[C@@H]2C)[C@H](O)C[C@H]2OC(=O)[C@](O)([C@H]2O)[C@H](O)C[C@H]2C[C@H](O)C[C@@H](C1)O2 2356403214 CKAFMOWEDZISNR-CIBFAZKKSA-N 496.597 0.750 0 1 JCAF COC(=O)C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@H]1O 2356669596 HQHLCNOUKYWKFA-MEFBHEEYSA-N 474.418 0.621 0 1 JCAF CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCNN1C(=O)[C@H](NC(=O)COC)[C@@H](O)C(C)C 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0 1 JCAF COc1ccc([C@@H](CNC(=O)/C=C/c2ccccc2)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 40423855 ZWNXGPYGBYQKIY-ODZYCVCSSA-N 459.495 0.382 0 1 JCAF COc1cc(-c2coc3c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc(O)c3c2=O)ccc1O 59728809 GSFDOOHGKOHDEL-NSZCSYBPSA-N 462.407 0.100 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O)c([C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3o2)ccc1O 59734327 YXHFXGHAELQJGK-SGCUAZSXSA-N 462.407 0.100 0 1 JCAF NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2)s1 100874745 XPZCWRLFOWPBIA-NGERZBJRSA-N 499.552 0.448 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccnc(O)c2[nH]1 587221408 FQHKPYAQJIRULB-WQGACYEGSA-N 461.523 0.157 0 1 JCAF COc1cccc(N2C(=O)O[C@@H](c3ccc(F)cc3)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 1772627540 WNQDTTNXFCURHC-XLXGLBAESA-N 465.430 0.675 0 1 JCAF NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)F)c(Cl)c1Cl 13835283 WKHGQOIUXCXZFI-UHFFFAOYSA-N 452.241 0.550 0 1 JCAF CN(C)c1ccc(C(=O)N2CCN(C(=O)c3cccnc3)C[C@@H]2C(=O)N[C@@H]2CCCNC2=O)cc1 25430703 AUQCPUIEKCIEFY-NHCUHLMSSA-N 478.553 0.509 0 1 JCAF biogenic Cn1c2c(c(=O)n(C)c1=O)N1CC=C(NCCN3CCN(c4cccc(Cl)c4)CC3)N[C@@H]1N2 28522442 OATZOERFQTXRGN-OAQYLSRUSA-N 472.981 0.109 0 1 JCAF COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc2c1 59766892 ULVBHEFDGPIWAT-POMTVIDWSA-N 462.407 0.059 0 1 JCAF biogenic C[C@@H]1O[C@H](C)CN2c3c(cc4c(-n5ccnn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 142593080 RZPBELGDBVEKJU-CEFVDNRUSA-N 455.406 0.438 0 1 JCAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1O 238766366 RXOPIWRTYRCEMW-IEATVEBOSA-N 460.391 0.445 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cncc(C)c2[nH]1 587224851 NUCMRGWDSQVXRS-VBQJREDUSA-N 459.551 0.759 0 1 JCAF C[C@@H]1C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCCOCCOCCN[C@H](C2CC2)C(=O)N1C 1772629356 CLSLWVCPUUPHNU-TYCQWZJGSA-N 478.565 0.231 0 1 JCAF COc1cc(OC)c2c(O[C@@H]3O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]3O)c3c(cc2c1)C(=O)[C@@H](C)OC3 2356700123 XFGOAHCVYXKTAC-KDIYZUEISA-N 464.467 0.791 0 1 JCAF CSCC(=O)N[C@@H]1CCN(C(=O)CCC(=O)O)[C@H](C(=O)N[C@H](CC2CCCCC2)C(N)=O)C1 2356869015 XHCROKXTSPKRHY-ZACQAIPSSA-N 484.619 0.631 0 1 JCAF COc1cc(C[C@@H](CO)[C@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)Cc2ccc(O)c(OC)c2)ccc1O 14694372 KAXGCKCCFQIHTO-OUAYAHSLSA-N 494.537 0.581 0 1 JCAF endogenous,in-man Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CO)C(=O)O 28345523 OALILIXRUGWOJN-PCCBWWKXSA-N 455.511 0.394 0 1 JCAF CCSc1nc(NC)c2ncn([C@@H]3C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O3)c2n1 38156748 DZGOMQYNNHDHEU-CIUDSAMLSA-N 485.352 0.855 0 1 JCAF COc1cc(CCNc2ncnc3c2ncn3[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc(OC)c1OC 48998125 MXZYYUQXZHLOSF-MQJTVSLUSA-N 475.458 0.211 0 1 JCAF CCCOC(=O)[C@H](CCSC[C@H]1O[C@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(C)=O 49792594 IQZUWHPFZWCSLO-MEXWJNSZSA-N 467.548 0.214 0 1 JCAF CC(C)(C)CC(C)(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O 84596700 SVDNKBWVTBPLDU-XNIJJKJLSA-N 458.541 0.292 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 100949672 JVBLTQQBEQQLEV-YXPRRONMSA-N 467.603 0.271 0 1 JCAF CC(=O)O[C@H]1[C@H](CO)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1O 136880839 LAVPYPMOBSOJLD-OPMXSGTGSA-N 460.391 0.965 0 1 JCAF CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O 143105524 MWEQHAGXLGTSKL-UOBBVKDSSA-N 490.417 0.326 0 1 JCAF COc1cc([C@@H]2c3cc(O)c(OC)cc3C[C@H](CO)[C@H]2CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)ccc1O 238775931 HLTAJPBMZNNKMA-FJOIDLIZSA-N 492.521 0.483 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(OC)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c3o2)cc1 2356788369 WVIGZMYXVSPZIR-YPCMALBDSA-N 460.435 0.698 0 1 JCAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1)Nc1cccc(Cl)c1 2356825293 AJUIULNQOSTFQZ-UYWIDEMCSA-N 462.958 0.731 0 1 JCAF COc1ccc(NC2=N[C@H]3[C@@H](S2)[C@H](C(=O)NCCN2CCOCC2)C[C@@H](O)[C@H]3O)cc1 2356875280 ZOEOPMHQQVCAOJ-NNIGNNQHSA-N 450.561 0.137 0 1 JCAF N=C(N)NCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 3926291 PLSJXKVBQIPFJY-IRXDYDNUSA-N 463.535 0.582 0 1 JCAF C[S@@](=N)(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O 28234135 VEHLMSBVCGNBOQ-ADAWPZLVSA-N 474.503 0.157 0 1 JCAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O 29322314 MQUPYBNEHBXUCU-JBACZVJFSA-N 450.495 0.553 0 1 JCAF COc1cc2nc(N3CCCN(C(=O)C(N)=O)CC3)nc(NCCCN3CCCC3=O)c2cc1OC 82118939 RLVNVNOPFDKQQE-UHFFFAOYSA-N 499.572 0.595 0 1 JCAF COc1cc2nc(N3CCN(CCNC(=O)C(N)=O)CC3)nc(NCc3ccco3)c2cc1OC 82119034 NVJAVFLEYPFSHP-UHFFFAOYSA-N 483.529 0.576 0 1 JCAF N=C(N)NCCC[C@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 95558229 ZSSSDFBULLPCJZ-ICSRJNTNSA-N 463.542 0.742 0 1 JCAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2S(=O)(=O)c1cn(C)cn1 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0.719 0 1 JCAF CC=C(CO)c1cc2n(c(=O)c1)CCc1c-2[nH]c2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cccc12 2356562781 DAFXFTIFCFNTII-JFIJJZPASA-N 484.505 0.127 0 1 JCAF OC[C@H]1O[C@H](O[C@H]2CCc3ccc(O)c(c3)-c3cc(ccc3O)CC[C@H](O)C2)[C@@H](O)[C@H](O)[C@H]1O 2356573125 AJLANUNDKPRSRO-ZDMJVWLWSA-N 476.522 0.580 0 1 JCAF Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O 2356607014 MMAREEKBGZBOIJ-BICGOXAKSA-N 462.407 0.064 0 1 JCAF Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@@H]2O1 2356662736 DRYIZTKYHUHIHO-QBSBYYDBSA-N 469.464 0.916 0 1 JCAF COc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c2c1=O 2356785915 YBZHWMALXMKJMU-TZRXIVSMSA-N 476.434 0.362 0 1 JCAF O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12 12153856 LPGWQGDUKIPAME-AKRVUBGBSA-N 484.505 0.424 0 1 JCAF endogenous,in-man CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CC(F)(F)CN)C(=O)O)cc1 13604301 AVMOJIXENQBMTQ-ZDUSSCGKSA-N 475.460 0.388 0 1 JCAF CC(C)[C@H]1/C=C/C(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 14719230 AIMDTYKFJMYVNG-NGGLIGEOSA-N 495.621 0.901 0 1 JCAF in-vitro CC(C)CS(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2)C(=O)O 26506433 VZZBPIKSQGUSRZ-FQEVSTJZSA-N 494.614 0.791 0 1 JCAF CC(=O)O[C@@H]1[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O[C@H](CO)[C@@H](O)[C@@H]1O 59730577 VTAJPRWLLGFCBK-XVHCQHLZSA-N 474.418 0.663 0 1 JCAF biogenic COc1cc2nc(NCCCCNC(=O)C(N)=O)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82118624 ITRGACGWURVORG-AWEZNQCLSA-N 473.534 0.521 0 1 JCAF COc1cc(O)cc2c1C(=O)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](c1cc(O)c(OC)c(O)c1)O2 98082247 NIKLOHWKUDCTCH-YKAMKOFUSA-N 494.449 0.350 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3o2)ccc1O 100825684 JCIFZANQIXZLGH-OYOAKMGBSA-N 476.434 0.403 0 1 JCAF endogenous,in-man C[C@H](O)CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1S(C)(=O)=O 115621994 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488.445 0.775 0 1 JCAF Nc1ccn([C@H]2CC[C@@H]([C@@H](F)O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1 66260037 XWDUBJCSVAGKQU-ARDNSNSESA-N 469.148 0.142 0 1 JCAF COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O 84336642 YRCZOJOYJCLBDV-DODNOZFWSA-N 464.467 0.273 0 1 JCAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)CCCN(C)C 95810190 HUEUWTADLJASSZ-BJLQDIEVSA-N 452.600 0.603 0 1 JCAF OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(O)cc2)C[C@@H](O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 136231596 WRUJLWFLDOUUHV-CQYMSPLPSA-N 478.538 0.599 0 1 JCAF O=C(/C=C\c1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 238782949 IAVJHQVGTRSIOM-KMQGMUGOSA-N 472.446 0.718 0 1 JCAF NS(=O)(=O)c1ccc(CCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 586930758 XNFUVMYTPWOWTP-UHFFFAOYSA-N 457.556 0.746 0 1 JCAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)C3(N)CC3)C1)CC2 1772574609 BJAKBPXWJMLNTH-WNSKOXEYSA-N 479.589 0.586 0 1 JCAF 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0.558 0 1 JCAF CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](Cc3ccc4c(O)nc(O)nc4n3)[C@@]2(C)[C@@]12CO2 587562777 KOACDCXHRDXYKT-CABDOENMSA-N 499.520 0.772 0 1 JCAF C[C@H](SC[C@@H]1NC(=O)[C@H]2[C@@H](c3ccccc3)CS[C@H]2N1)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O 618015676 RDBCGPQYXZUFKZ-JUMLHWSRSA-N 490.607 0.862 0 1 JCAF COc1ccccc1[C@H]1CC(=O)c2c(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2O1 2356361329 ZDQMLUOMAWRVGE-WCNGXSMZSA-N 478.450 0.295 0 1 JCAF COc1c(O)c2c(c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1OC)O[C@@H](c1ccc(O)cc1)CC2=O 2356441206 JNMICFXHQJVPJN-YHSKHPBISA-N 478.450 0.336 0 1 JCAF CC1=C2[C@@H](O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CC3 2356549187 USHSVQJEZJGRFF-AGTPWPRASA-N 494.581 0.713 0 1 JCAF OC[C@H]1O[C@H](O[C@H]2CCc3ccc(O)c(c3)-c3cc(ccc3O)CC[C@@H](O)C2)[C@@H](O)[C@H](O)[C@H]1O 2356573124 AJLANUNDKPRSRO-YELBEXNSSA-N 476.522 0.580 0 1 JCAF C[C@]1(N)N[C@H]2N(C1=O)c1ccccc1[C@]21C[C@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n12 2356702652 NMRPOLYEBGDYIM-XWDCLSPVSA-N 458.478 0.507 0 1 JCAF COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O 2356779386 AEIINBYWJSYRMR-XBJUMKJNSA-N 462.407 0.059 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1O 14813777 WKUHPOMCLBLCOV-IWTFSIHTSA-N 462.407 0.059 0 1 JCAF endogenous,in-man NC(=O)[C@@H]1C[C@@H]2CC[C@H](O)C[C@@H]2N1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](O)Cc1ccc(O)cc1 103241340 NGUWJJZEICUAEZ-YKWUAUMOSA-N 495.576 0.639 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@](O)(C(=O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 255197483 AYTFWBKYUIWMFQ-BWIDGEAMSA-N 465.587 0.479 0 1 JCAF N=C(N)NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2nc(O)cc(O)c2c1 263620586 JBDCCMFGOOWYSC-SFHVURJKSA-N 450.499 0.976 0 1 JCAF in-vitro CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc(C(N)=O)cc2[nH]1 587219532 BBNVZYRYMNTYOC-VBHSOAQHSA-N 487.561 0.155 0 1 JCAF CCc1nc(C(N)=O)c(=Nc2ccc3c(c2)C(=O)N2CCNC[C@H]2CO3)[nH]c1NC1CCOCC1 1857562075 HIYVIQISYHMTOP-INIZCTEOSA-N 481.557 0.701 0 1 JCAF C[C@@]12CCC[C@@](C)(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@](O)(CO)C3 2356517898 XOXFQAJZWFFRMA-JXDQOLJFSA-N 484.630 0.939 0 1 JCAF Cn1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(-c3cc4c(cc3CO)OCO4)c21 2356532479 MNBXTLGGZVLCRP-COWRSKPRSA-N 459.451 0.245 0 1 JCAF CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O 2356864630 VXMXKDAHJURHEN-CKRXIKOQSA-N 495.322 0.050 0 1 JCAF COc1c(O)cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(O)c(OC)c4O)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc1O 13376541 ZTUMSEOTWLRUJC-XYDFKHORSA-N 494.405 0.084 0 1 JCAF CCCCC[C@H](C[C@H](O)CCc1ccc(O)c(OC)c1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15257006 IJSYHUFAWPXPKA-GAQSTZIRSA-N 458.548 0.850 0 1 JCAF endogenous,in-man C[n+]1cccc(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 29477075 XWQXZAWCCMBSNF-ZRCGQRJVSA-O 497.597 0.574 0 1 JCAF CSCO[C@@]1(C)CO[C@](C)(CC(=O)OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2O)C1 40449666 JMJJRFDOIPGEEA-GWMHBNKLSA-N 458.533 0.702 0 1 JCAF COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2O)cc1 59769257 ITLNPAAIMHWILA-NNAGTNEDSA-N 492.433 0.067 0 1 JCAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OCCOCCN2CCNCC2)cs1 82071159 VPGHQTPCRPKZDW-KRWDZBQOSA-N 487.648 0.096 0 1 JCAF CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cncnc3)cc2s1 144008011 SKMCPBIJPAWRLP-AWEZNQCLSA-N 455.543 0.244 0 1 JCAF COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@H](C(=O)OC)N(C(=O)N2CCNC2=O)C3=N1 195374355 MGGUSICOMOJADC-LTJFPGKXSA-N 497.464 0.123 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[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 255221893 JVBLTQQBEQQLEV-JOPURWDVSA-N 467.603 0.271 0 1 JCAF COc1ccccc1CC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)Cc4cccs4)[C@H]3C(=O)N2C1 2356314111 HJXUBXUJBFVIEA-YCMMZOLNSA-N 496.589 0.727 0 1 JCAF COc1c2c(cc3occ(-c4ccccc4O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(=O)c13)OCO2 2356531941 OJVQRMQOMTVQTL-YBVJTHMASA-N 474.418 0.376 0 1 JCAF NC(=O)C1=CCN(CC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4cccs4)[C@H]3SC2)C=C1 2356837334 LJMJJHQHODLYCY-HNAYVOBHSA-N 460.537 0.270 0 1 JCAF O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc3c(c(O)c12)OCO3 59728998 SWSLNGRJTHYWLO-XIWOVWKKSA-N 460.391 0.073 0 1 JCAF endogenous,in-man O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(F)c2)O1)NCc1ccncn1 95887763 FPMJOPUHYZGMQU-UKAVVXHISA-N 494.545 0.620 0 1 JCAF 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)OC1CCCC1 96888399 MNRFLMUZYCVSPL-XYRRCDCUSA-N 458.408 0.461 0 1 JCAF 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)OC1CCCCC1 101812364 GLYZOLCVNZYQRR-NQDBXJKDSA-N 472.435 0.851 0 1 JCAF COc1cc([C@@H]2[C@@H]3CO[C@]4(O)C(=O)[C@@H]5C=C([C@@H]6Oc7cc(O)cc(O)c7C(=O)[C@@H]6O)[C@]25[C@@H]34)ccc1O 2356349351 CZJLVYONBLXFDI-MFZLMKPUSA-N 494.452 0.991 0 1 JCAF COc1cc(C(=O)O)cc(OC)c1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356504991 MMTXJEZUWWPMDK-KHMJWOOKSA-N 464.423 0.445 0 1 JCAF CC=C1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cccc14 2356567572 ZSXWWLROIRICMW-XWJYNIMXSA-N 470.522 0.649 0 1 JCAF COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)oc2c1OC 2356572229 UIDKZSCQWVGRNB-WCDSQHRASA-N 476.434 0.362 0 1 JCAF COc1cc(C=C(CC(C)C)C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](O)[C@H]3CNC[C@@]2(O)O3)ccc1O 2356713922 WPFZSRHPAKBAAT-DLBZZEGUSA-N 465.499 0.725 0 1 JCAF OC[C@H]1O[C@@H](n2cnc3c(NN4CCC[C@H](Oc5ccccc5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O 3930504 RFBNBCYROPRGHW-SWQDORGXSA-N 476.921 0.962 0 1 JCAF CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CC(F)(F)C(=O)O)C(=O)O)cc1 13745185 GZTOLRAAJRWFBV-LBPRGKRZSA-N 490.427 0.514 0 1 JCAF CS(=O)(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 25423068 VONWZBHMTVPZAZ-OALUTQOASA-N 482.578 0.852 0 1 JCAF biogenic CNc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 34804828 AWSMOXWWSLFSCL-ACZMJKKPSA-N 459.676 0.396 0 1 JCAF COc1c2c(cc3occ(-c4ccccc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(=O)c13)OCO2 38850815 OJVQRMQOMTVQTL-BSTKLLGTSA-N 474.418 0.376 0 1 JCAF CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O 58504187 OWOSEEWFHULCGC-JMMIECQRSA-N 488.585 0.860 0 1 JCAF COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3)oc2c1 59768308 LGAKAIOHJMLVPM-WUASKDLJSA-N 492.433 0.067 0 1 JCAF O=c1c(CN2CCC(O)CC2)cc(CN2CCC(O)CC2)cc(CN2CCC(O)CC2)c1O 64451022 NUZFHSPLRPISGV-UHFFFAOYSA-N 461.603 0.623 0 1 JCAF CCOCCC(=O)Nc1c2n(c(=O)n(CCN3CCOCC3)c1=O)[C@@H](c1ccccc1)CN2 82210124 SNEYIVHNJMDSEH-GOSISDBHSA-N 457.531 0.722 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc(OC)c1O 85541181 JGXFMIJHKASCIZ-CZIXKKEKSA-N 492.433 0.067 0 1 JCAF endogenous,in-man COc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1 95558557 ZTAYITNDDNUUNE-OALUTQOASA-N 454.531 0.270 0 1 JCAF Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cnc(O)c(F)c2)n1 113239920 ZZCCTHLBCZREMS-UHFFFAOYSA-N 489.537 0.885 0 1 JCAF COC(=O)[C@H](CSCC(C)C)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 253673021 OXZYWCJVLTXOAW-TVFCKZIOSA-N 481.619 0.659 0 1 JCAF O=C(CCn1c2c(c(O)nc1=O)CC=CC=CCC2)NCC(=O)N1CCN(c2ncccn2)CC1 299809563 FQHWUSKEUCAPCT-UHFFFAOYSA-N 479.541 0.195 0 1 JCAF COc1ncnc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)nc(O)c4n3)cc2)c1OC 653823337 ZTLORMYCRDNTJT-UHFFFAOYSA-N 485.486 0.928 0 1 JCAF C[C@H](O)[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1 1772586414 XBMIDXWAKCFHLJ-FPTDNZKUSA-N 490.582 0.913 0 1 JCAF 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COC(=O)N1c2c(OC)cccc2[C@]23CCN4C(=O)C=C[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 2356434354 OMLGWPFZAAVCBS-AXQKFDOWSA-N 470.478 0.488 0 1 JCAF COc1ccc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc12 2356603250 DGFSFKKSQBFXJK-AGNNOKDZSA-N 462.407 0.059 0 1 JCAF O=C(N[C@@H]1CCCNC1=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(=O)NC1CCCCC1 25429694 LUQMTBQXOHPFRC-MOPGFXCFSA-N 456.547 0.645 0 1 JCAF biogenic COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 28542273 XZMJYQJEDADTPS-FTVHLUNLSA-N 492.433 0.067 0 1 JCAF CSC(=O)CC(=O)CC(=O)CC(=O)C[C@@H](O)CC(=O)CC(=O)CC(=O)CC(=O)CC(C)=O 100901102 DXNGGOIIJBVSTN-KRWDZBQOSA-N 470.496 0.321 0 1 JCAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(N4CCN(C(=O)[C@H]5CC5(F)F)CC4)nc23)N1 205036007 XLDPATMKVYWXOK-CRMJKIRDSA-N 472.456 0.788 0 1 JCAF CN(C)C(=O)[C@H]1Cc2ccccc2[C@@H]1Nc1cc(O[C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)C2)ncn1 1772620920 IWOWZEOZEPKONU-DQJZQPOSSA-N 491.570 0.629 0 1 JCAF 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C[C@@H](C=C[C@@H](C)CO)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356440241 SRPXKFSFCFRKEG-PBKJSAONSA-N 468.631 0.825 0 1 JCAF COc1cc([C@H](Oc2ccc(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)cc2)[C@@H](O)CO)cc(OC)c1O 2356572695 KEHHDVAPJYKAGP-KGYLXKDPSA-N 486.521 0.915 0 1 JCAF COc1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)oc2cc(O)cc(OC)c2c1=O 2356611597 CDYUZFASKHTVED-TZRXIVSMSA-N 492.433 0.067 0 1 JCAF COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O 4802825 PXUQTDZNOHRWLI-DPCCUFRHSA-O 493.441 0.694 0 1 JCAF in-man O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2cccs2)c1=O 25218750 YSJKBUIOKGJQJR-OLZOCXBDSA-N 467.525 0.758 0 1 JCAF biogenic COc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 27651514 IOLZUHLOSHAZMN-IBGZPJMESA-N 498.492 0.978 0 1 JCAF CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1 98208453 CCBNFSALFGXMHG-ZRNYENFQSA-N 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COc1cccc(NC(=O)N2CCN(C(=O)c3cnccn3)[C@@H](C(=O)N[C@@H]3CCCNC3=O)C2)c1 25433966 GVJTYQIFOKWFTP-IEBWSBKVSA-N 481.513 0.239 0 1 JCAF biogenic COc1cc2c(cc1OC)C(=O)N([C@@H](CC(C)C)C(=O)NCCN1CCOCC1)CC(=O)N2 82235735 POVKBOCTHPPKGB-SFHVURJKSA-N 462.547 0.961 0 1 JCAF O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2F)[C@H](CO)O1)NCCCN1CCOCC1 95907972 UJHVJOLUCVEDGK-QRQLOZEOSA-N 473.567 0.241 0 1 JCAF Cc1cc(C)cc(CC(=O)N2CCN(c3ncccc3C(=O)N[C@H](C(N)=O)[C@H](C)O)CC2)c1 96913742 WMOFKAFQLARAQM-UWJYYQICSA-N 453.543 0.554 0 1 JCAF O=C(CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1ccc(Cl)cc1 102841944 LJEQEXXEANRFPP-YMQHIKHWSA-N 452.843 0.680 0 1 JCAF C[C@@H]1CC[C@@]2(C)C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CCC[C@@H]2[C@@]1(C)CC/C(=C\CO)CO 140448614 LSHAKRWABGHINZ-WNOUOWINSA-N 498.613 0.800 0 1 JCAF COc1cc(O)c2oc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c2c1OC 238753283 HRAQSMATNYZAPG-PUIBNRJISA-N 476.434 0.362 0 1 JCAF 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JCAF COc1cc(O[C@H]2O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 2356417247 VZBFIARZRSDENM-ZVTWKCCJSA-N 450.440 0.815 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccc(OC)cc4)oc23)[C@@H](O)[C@H](O)[C@H]1O 2356462386 PMIUOPDTARUOHW-DGSYYFLKSA-N 490.417 0.239 0 1 JCAF CC1(C)Oc2cc3c(cc2C[C@H]1O)C[C@@H](c1cc(O)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1)C3 2356629480 GTMUBZIPGYEONJ-LUESUZRPSA-N 488.533 0.528 0 1 JCAF CN(C)c1ccc(NC2=N[C@H]3[C@@H](S2)[C@H](C(=O)NCCN2CCOCC2)C[C@@H](O)[C@H]3O)cc1 2356827847 IQCIQXUPWSGPMG-WAPOTWQKSA-N 463.604 0.195 0 1 JCAF CNCCNC(=N)N1CC[C@H](CNC)[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356845538 OFYGRVSQYAVGRD-AVKKRXMESA-N 477.650 0.856 0 1 JCAF N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1 13438823 YUKKHGMVJBZQLB-HXUWFJFHSA-N 483.550 0.196 0 1 JCAF O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)NC2CCCCC2)CCN1C(=O)c1cnccn1 15709553 UWBHOEKIVMFWRG-WMZOPIPTSA-N 457.535 0.040 0 1 JCAF biogenic Cc1nc(CC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)o4)CS[C@@H]23)no1 27759113 CUHLAAMPFACPEV-FZMZJTMJSA-N 452.474 0.143 0 1 JCAF COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 28526467 YURORGKOASJSBH-OVXHWVBHSA-N 457.483 0.134 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 28760588 QICKATGJOHHZMK-SWBPCFCJSA-N 467.427 0.880 0 1 JCAF CCOC(=O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 28817663 FVGBWQOWJZDNIS-VIUNQPMXSA-N 499.528 0.545 0 1 JCAF COc1cc(-c2oc3cc(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)ccc1O 59765605 XLQFMBLUUSGXQY-RXVRVUKPSA-N 462.407 0.792 0 1 JCAF biogenic CNC[C@H]1Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95860750 KOTZITAVGRXIOH-JKIFEVAISA-N 451.549 0.660 0 1 JCAF COc1c(O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O 95914053 QXIPXNZUEQYPLZ-BCOJKNMUSA-N 460.391 0.445 0 1 JCAF biogenic,in-vitro COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](C)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1 299804504 WKEAHRULVVCRGY-UGJCOVMRSA-N 455.519 0.234 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cnc(Cl)[nH]c-2n1 587220778 DGMJUCZWFUUDCP-MJVIPROJSA-N 480.957 0.451 0 1 JCAF C[C@H](Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12)C(F)(F)F 1857556107 BLJUYLMMTOXRGR-HWOMUVCESA-N 476.434 0.268 0 1 JCAF CC(C)C1=C2[C@@H]3[C@H](O)C=C4[C@H]5O[C@@H]6CO[C@@H]7O[C@H]([C@@H]4[C@]7(O)[C@@]6(O)O5)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1 2356324915 VCQGQJRLOZEOMM-XCYMWKLQSA-N 462.539 0.973 0 1 JCAF COC(=O)CC[C@@](C[C@H](O)C(=O)OC)(OC(=O)C=Cc1ccc(O)c(OC)c1)C(=O)OC 2356762654 LQNMHOLGHYIARX-BTYIYWSLSA-N 454.428 0.746 0 1 JCAF O=C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F 36380021 FBUHIDBBFAYPPE-UHFFFAOYSA-N 474.463 0.958 0 1 JCAF CCN(CC)c1nc(C)c2nc(SCC(=O)NCCCNC(=N)N)n(CCn3cncn3)c2n1 40836294 CTKYXOUPLNHJJL-UHFFFAOYSA-N 488.626 0.354 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)cc3o2)ccc1O 59736730 JCIFZANQIXZLGH-HNJSTEPSSA-N 476.434 0.403 0 1 JCAF CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(=O)N(CCOC)CCOC)C1 82196454 BFIDGXJJEVBHAA-UHFFFAOYSA-N 491.589 0.720 0 1 JCAF O=C(NC[C@H](O)CO)[C@@H]1CC=C(C2=NN=C3c4ccc(CNC5CCC(O)CC5)cc4C[C@H]23)O1 89469202 VGSRMCXZHVZDIW-DOFBDRJYSA-N 468.554 0.553 0 1 JCAF COC(=O)[C@@H](CNCc1ccccc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 101191855 ZNQXSAYKCBOUNZ-PLACYPQZSA-N 498.584 0.060 0 1 JCAF NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc(N[C@@H]3c4ccccc4CC3(F)F)n2)C[C@@H]1O 114583194 MXFXKCXZNZIXDD-MYZSUADSSA-N 456.475 0.988 0 1 JCAF CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(CCO)c3)cc2s1 144024967 MENSBCIKLHQYCM-GOSISDBHSA-N 497.620 0.989 0 1 JCAF Nc1nc2ncc(CNc3ccc(NC(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 169333675 UUELSTXAOMYKFU-GFCCVEGCSA-N 456.419 0.347 0 1 JCAF CC(C)OC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1 207515314 UAEMSXGJVQDRTG-FKHIILDYSA-N 451.800 0.885 0 1 JCAF CC1(C)[C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](O)(CO)C4 255270660 TZSJZZXUCLOPQF-KDVAOEPESA-N 484.630 0.938 0 1 JCAF COc1cc([C@@H]2c3cc(O)c(OC)cc3C[C@H](CO)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O 257436285 HLTAJPBMZNNKMA-QTOKQODISA-N 492.521 0.483 0 1 JCAF endogenous,in-man COc1ccc(-c2oc3cc(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(O)c3c(=O)c2O)cc1 2356594299 PEMKDETYFXSZIV-LEONRYTJSA-N 462.407 0.100 0 1 JCAF O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc[nH]2)[C@@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@H]1O)c1ccc(O)cc1 2356630126 COYDKDJYHPRCPT-VCFUNXJFSA-N 486.433 0.735 0 1 JCAF CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@]1(O)CCCO 2356773940 MXFJFGOEKKGLBQ-HHKKTZDYSA-N 484.498 0.259 0 1 JCAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@@H](N)CC(N)=O)cc4)C3)[C@H](C)[C@H]12 4394070 DMOLXJPZOKHXIH-MJVHIPDISA-N 474.583 0.852 0 1 JCAF CNC(=O)N(C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 14943023 ZMVQTFDECGHPLO-ACRUOGEOSA-N 499.568 0.516 0 1 JCAF Cc1ccc(S(=O)(=O)/N=[S@]2/O[C@H]3[C@@H]4OC(C)(C)O[C@]4(COS(N)(=O)=O)OC[C@H]3O2)cc1 28762948 CERIPEXKUMSSMX-YPTQMZLBSA-N 498.557 0.198 0 1 JCAF COc1ccc(-[n+]2noc(O)c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1 40379967 KDEGATLFGWVJLZ-UHFFFAOYSA-O 467.487 0.897 0 1 JCAF COc1cc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc2c1 59766901 ULVBHEFDGPIWAT-CSJRFDGTSA-N 462.407 0.059 0 1 JCAF CO[C@@H]1c2ccccc2C[C@@H]1Oc1cc(O[C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)C2)ncn1 114582828 HHMPQFVUXYKGLH-BXNDMCELSA-N 451.501 0.906 0 1 JCAF O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@@H]4C3=O)CC2)cc1 195453452 CSFHSQMAKFKIJO-DVTGAKAYSA-N 485.562 0.898 0 1 JCAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@H]3[C@H]1[C@](O)([C@H](OC)C2)[C@]1(O)C[C@H](OC)[C@H]2C[C@]3(O)[C@H]1[C@H]2OC 2356347160 CPLCPRWIMCDOST-LTBLKDTMSA-N 499.645 0.430 0 1 JCAF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1N1C(=O)C(=O)c2c(C)cc(Cl)nc21 5836190 QIXIALKJNWSAIM-DWLQVLJDSA-N 454.819 0.724 0 1 JCAF COc1ccc(C[C@H](N)C(=O)N2C[C@@H](CO)C[C@@H](n3cnc4c(N(C)C)ncnc43)C2)cc1 17219423 PYQCJOXAAHXMRG-SCTDSRPQSA-N 453.547 0.853 0 1 JCAF NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)cc1 20136867 PXYLCFGKVQMYGX-UHFFFAOYSA-N 451.482 0.395 0 1 JCAF N[C@H](CCSC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O 58590113 YMMPYUOHWIGNHQ-BYMDKACISA-N 460.516 0.724 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1O 59735060 WKUHPOMCLBLCOV-MBMVPVEPSA-N 462.407 0.059 0 1 JCAF COc1cc2oc(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)cc(=O)c2c(O)c1OC 59737235 RETJLKUBHXTIGH-WVZWDQLJSA-N 476.434 0.362 0 1 JCAF COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1O 59766518 NAQNISJXKDSYJD-FEEGSXOZSA-N 478.406 0.497 0 1 JCAF COC(=O)c1ccccc1NC(=O)CN(C)C[C@H](O)Cn1c(=O)c2ccccc2n(C)c1=O 169331208 RDCMTIWFSSQIJP-HNNXBMFYSA-N 454.483 0.418 0 1 JCAF CC(C)[C@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@@]4(O)O[C@@]5(C[C@@H](C)CC[C@@]35O)[C@@]2(O)[C@@]41C 169370137 DVOLMYKWQBPYBF-SESDHFTFSA-N 477.554 0.842 0 1 JCAF CO[C@@H]1O[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12 238758933 DROJUOGKGFBDAM-DODOHPLVSA-N 490.502 0.823 0 1 JCAF N=c1c(I)c[nH]cc1[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963223452 QMLCRTQQAHVNPT-HUBLWGQQSA-N 464.267 0.669 0 1 JCAF O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1)c1cncnc1 2356313897 KHSFVTKEOMBQFE-ZRNYENFQSA-N 480.485 0.229 0 1 JCAF C[C@]12CC[C@H]3c4ccc(O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@H]2O 2356339711 UZKIAJMSMKLBQE-SZEWQHHWSA-N 464.511 0.145 0 1 JCAF CC(=CCO)CC[C@H]1[C@@]2(C)C[C@H](O)C[C@@](C)(CO)[C@H]2[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C[C@@]1(C)O 2356348727 CMXGPNPYRXWKRP-RIQBEBTLSA-N 488.618 0.076 0 1 JCAF COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356416391 RXGXOKZTGIBAFJ-JXDTVZCFSA-N 460.391 0.231 0 1 JCAF CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 2356586154 NQUWRWHBVPQHBH-WZMFPWGDSA-N 498.613 0.117 0 1 JCAF COc1cc(-c2coc3c(OC)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)ccc1O 2356733279 LACQUZXTVNKQKI-NGEQTQDRSA-N 492.433 0.067 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 15060715 ZMOZJTDOTOZVRT-HMWDHGCWSA-N 458.419 0.915 0 1 JCAF endogenous,in-man COC(=O)[C@H](C)NC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)C1CCNCC1 25429171 BMESGETYACYSAQ-JXFKEZNVSA-N 473.574 0.083 0 1 JCAF biogenic COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)cc3o2)cc1 33831953 LADIAAQZFHPJSX-PFKOEMKTSA-N 488.445 0.924 0 1 JCAF biogenic,in-vitro CCCCN1C(=O)NC(=O)[C@@H](N(Cc2ccco2)C(=O)c2nc3nc(C)cc(C)n3n2)[C@H]1N 206785223 FIBVXLJJPBPEQW-HOTGVXAUSA-N 454.491 0.982 0 1 JCAF COc1ccc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957222 SIGZBGABMPIHRT-UHFFFAOYSA-N 466.541 0.831 0 1 JCAF COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 1857755840 PCTNEFCKNGGWDK-FZYQUXMESA-N 478.450 0.558 0 1 JCAF CCC[C@H](C)[C@H](OC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)C=CC(N)=O)C(C)C)[C@H]1CCOC1=O 2356455856 KFOVZWSWKKYISY-HIBCTMLNSA-N 453.536 0.585 0 1 JCAF CCN1C[C@@]2(COC)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](C1)[C@@H]2O 2356590599 VJDAZPBBKQWBNW-NVVWGDQXSA-N 481.630 0.661 0 1 JCAF COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@H](C)C(=O)N2 777477 LTWLKOULDCNDGR-QRWLVFNGSA-N 462.547 0.960 0 1 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Cn1nccc1[C@@H]1NCCO[C@H]1Oc1cc(F)c(S(=O)(=O)N=c2nc[nH]s2)cc1F 1857761265 GMXOBFHPACKZIZ-GJZGRUSLSA-N 458.472 0.839 0 1 JCAF CO[C@]1(NC(=O)CCCC(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]21 14617054 MRFZUEHSBUQKDI-DOTOQJQBSA-N 488.569 0.906 0 1 JCAF biogenic COP(=O)(OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1)OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1 27707584 RCOXMJMPUPICTK-WRFANHODSA-N 498.433 0.808 0 1 JCAF CNc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 34804833 AWSMOXWWSLFSCL-VQVTYTSYSA-N 459.676 0.396 0 1 JCAF CCO[P@](=O)(O)N[C@H](C(=O)N[C@H](C)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)[C@@H](C)CC 40709497 GURCHHZQTUWMJX-NHIYQJMISA-N 480.499 0.364 0 1 JCAF Nc1ccn([C@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OCC3CCCCC3)[C@@H](O)[C@@H]2O)c(=O)n1 49000070 AIXDZPFQYGJQRM-RZFFKMDDSA-N 499.350 0.276 0 1 JCAF COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 59768774 BNHYQVLYKVAVLP-MIWZLRNCSA-N 492.433 0.067 0 1 JCAF biogenic COc1cc2c(cc1OC)N1C(=O)C[C@H](OCC(=O)O)[C@H]3[C@@H]4C[C@@]5(CCN5C(=O)C4=O)[C@H]2[C@H]31 195442383 RXLPSBUAFKMRNI-GAGSOEGFSA-N 456.451 0.566 0 1 JCAF C[C@]12CC[C@H]3O[C@@H](CNS(C)(=O)=O)OC[C@]3(C)[C@H]1CC[C@H](O)[C@H]2CC(=O)N1CCOCC1 2356321722 MNOLXQDRDLKFKZ-RJFJTONSSA-N 474.620 0.720 0 1 JCAF CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC)C[C@](OC(C)=O)([C@@H](C[C@@H]23)[C@@H]14)[C@H]5[C@H]6O 2356448219 UUHZKVIQJFNQRQ-NTURJRTFSA-N 495.613 0.188 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O 2356788213 WOWQBWNVGFBXQH-JIHHUBTRSA-N 476.434 0.554 0 1 JCAF N=c1[nH]c2c([nH]1)[C@@H]1C(=O)NC(=O)[C@@H]1[C@@H](CNC(=O)c1cc(Br)c(Br)[nH]1)C2 2356846756 OQKCDMGTXNYPCZ-AZHPSCLISA-N 486.124 0.634 0 1 JCAF CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@](O)([C@@H]13)[C@@]1(O)C[C@@H](OC)[C@H]2C[C@@H]4[C@H]1[C@H]2OC 263591895 YOTUXHIWBVZAJQ-DMUYAFLRSA-N 467.603 0.271 0 3 JCAF CCc1c(CNC2=NCCN2)c(CC)c(CNC2=NCCN2)c(CC)c1CNC1=NCCN1 1651691 YAIPPGSSMGRYPF-UHFFFAOYSA-N 453.639 0.520 0 1 JCAF COC(=O)[C@@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(C)C 28894553 YYIWXDYDKYLKGP-LIRRHRJNSA-N 493.513 0.274 0 1 JCAF COc1c(O)cc2oc(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)cc(=O)c2c1O 59737521 MORLNMAFXVHNAI-NFXVSDQMSA-N 462.407 0.059 0 1 JCAF CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C 95690078 BDXAOMRZMUOHST-GQIGUUNPSA-N 484.619 0.952 0 1 JCAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95849062 CHBVISFKEYYRMC-ZRGWGRIASA-N 465.576 0.589 0 1 JCAF CS(=O)(=O)N1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO 95879732 JBZFGBNXVVHPNK-PBASOCQRSA-N 491.541 0.436 0 1 JCAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1 95884664 FBXKHEMXYYDERF-DCSHLVHVSA-N 487.582 0.636 0 1 JCAF Cc1cc(C)c(-n2cc(CNC(=O)[C@H](Cc3cscn3)NC(=O)[C@H]3O[C@@H]3C(=O)O)nn2)c(C)c1 96917557 UYBLRDNOJYOPSV-WDSOQIARSA-N 484.538 0.845 0 1 JCAF CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cncs3)cc2s1 145494095 SHUKURRICJLLMP-CYBMUJFWSA-N 460.584 0.910 0 1 JCAF N[C@@H](Cc1nc2ccc(I)cc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587218205 FWBBFUBIQJYMQR-WCBMZHEXSA-N 460.228 0.472 0 1 JCAF N[C@H](Cc1nc2cccc(I)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587221454 PZZCOBDSUTVNGY-SCZZXKLOSA-N 460.228 0.472 0 1 JCAF COc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c(F)c1 1857620118 QWYNGLCKNPKJEE-DMDPSCGWSA-N 486.507 0.576 0 1 JCAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(=O)c3cc4c(cc3[C@H]12)OCO4 2356333321 QFDOYHJWDVZRDI-ZJKGHYPUSA-N 477.422 0.351 0 1 JCAF Nc1ncnc2c1nc(SCCc1ccccc1)n2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 48999454 YYLOKHWVXJZHRN-GDLHICMESA-N 483.443 0.472 0 1 JCAF CCOc1ccc(C(=O)c2c(OCC)cc(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 95577804 HSDONPSAHBDITQ-REXJZNOJSA-N 478.494 0.902 0 1 JCAF COc1cc([C@H]2Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C=C2O)cc(OC)c1O 2356816281 CZOVIHMVSVXINA-VGAXUYSNSA-N 494.449 0.326 0 1 JCAF COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59762164 XZMJYQJEDADTPS-VCTPYRSBSA-N 492.433 0.067 0 1 JCAF Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 95885922 RBZOJTJOYAMFNL-CZAYHTPWSA-N 481.615 0.457 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238740536 XEZXZKDKCCSHBV-VOFPXKNKSA-N 462.407 0.059 0 1 JCAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3O)oc2c1OC 238785067 PTNPAKWCVKFTAJ-PUIBNRJISA-N 476.434 0.362 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 255287043 ZHKWZOSWJFLWBA-DIZROUMASA-N 467.603 0.271 0 1 JCAF O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cncc(Br)c4)ncnc32)[C@H](O)[C@@H]1O 299824710 HJHZKPCHXUMEBE-QGMIFYJMSA-N 488.191 0.379 0 1 JCAF COc1cc(OC)c2c(O[C@H]3O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]3O)c3c(c(O)c2c1)C(=O)[C@@H](C)OC3 2356723008 WVVBYVSSTCARRR-YDSQZXCDSA-N 480.466 0.497 0 1 JCAF COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)C1CCNCC1 5396060 BMESGETYACYSAQ-OXQOHEQNSA-N 473.574 0.083 0 1 JCAF biogenic CO[C@H]1C(=O)N2C(C(=O)N3CCC(C(=O)O)CC3)=C(C)[C@@]3(CC34CCCC4)S(=O)(=O)[C@H]12 13912171 OPWWUGOYNUTAAW-RRMPHLOHSA-N 452.529 0.898 0 1 JCAF 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(OC)c(O)c1)O2 14728344 NKYUUWHIEOUGKB-CQDMQVIBSA-N 478.450 0.295 0 1 JCAF endogenous,in-man O[C@@H]1[C@@H](COC(=S)NCc2ccccc2)O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 27620484 HTPXSAIAFDDZJS-UQEZQTQMSA-N 486.554 0.738 0 1 JCAF Cn1c(=O)c2c(ncn2CCCN2CCN(C[C@H](O)CSc3ccccc3)CC2)n(C)c1=O 27712981 CHMRIJXVNHFCKQ-SFHVURJKSA-N 472.615 0.595 0 1 JCAF Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 27765003 QNJVDZUXRBFPRA-BXUZGUMPSA-N 452.543 0.345 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 28760586 QICKATGJOHHZMK-LJDSDSDDSA-N 467.427 0.880 0 1 JCAF CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@H](C)O 40791643 OJDBZOSAZHSDPV-VJKMGRPLSA-N 492.617 0.361 0 1 JCAF O=S(=O)(c1ccccc1)c1nc(NC2CCCC2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 48999265 ZDGAMFPCQKOHBT-OYRIPWCXSA-N 475.527 0.625 0 1 JCAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C 95822600 VAMOLUILHYBAHM-TWOQFEAHSA-N 479.603 0.932 0 1 JCAF CC(C)[C@@H](N)C(=O)N1CC[C@@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772618874 ITTIRWMTOLCULA-SJLPKXTDSA-N 467.578 0.299 0 1 JCAF CC(=O)OC[C@@H]1O[C@H](c2c(O)cc(O)c3c2O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@H](O)[C@H]1O 2356586565 FRVWQWUNEKOSFR-GOVROCKFSA-N 476.434 0.596 0 1 JCAF CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@@H]2[S@@](=O)C1(C)C 26380925 CNLXTONRNCQUDB-GVKGKTFKSA-N 475.445 0.468 0 1 JCAF 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0.443 0 1 JCAF CNc1nc(-n2cc(-c3ccc4ccccc4n3)cn2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13582944 FRBMRESRMWYBHN-KIQACKJLSA-N 474.481 0.880 0 1 JCAF Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@H](CCCCNc2ncc[nH]2)C1)C(=O)O 13803589 IUUVGCZLXIUONK-HIFRSBDPSA-N 497.534 0.290 0 1 JCAF C[C@@H]1CN1c1ncnc2c1ncn2CCCCCOC(=O)N[C@@H](CCCNC(=N)N)C(=O)O 26733302 UXGKRWZBIXBSKP-FFHIUCLJSA-N 461.527 0.648 0 1 JCAF Cc1ccc(C)c(S(=O)(=O)NN2CCO[C@H](CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1 27322441 LAODMOJMOMFVHD-GOSISDBHSA-N 473.555 0.715 0 1 JCAF CC(C)(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)(C)C)nc(N(CCO)CCO)nc12 28710656 MEXKRNKLNAUNFE-UHFFFAOYSA-N 480.614 0.423 0 1 JCAF COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccncc2)CCN1C(=O)[C@@H]1CCCN1)C(C)C 33534331 CNDLBCRXTWLWTE-CADBVGFASA-N 459.547 0.237 0 1 JCAF biogenic CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O 72135686 QFQLQGXEUJCFSI-WMLDXEAASA-N 450.492 0.705 0 1 JCAF 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COc1cc(C(=O)OC[C@H]2O[C@H](Oc3cc(C)c(O)cc3C)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356487562 DWMPUSYNOLYENT-JRHPMUGDSA-N 450.440 0.767 0 1 JCAF Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)[nH]c(=O)[nH]c4=O)C3)CC2)c1 4035818 WAHJCGJGSSFJSM-GOSISDBHSA-N 489.598 0.738 0 3 JCAF NC(=O)CCNC(=O)[C@@H]1C[C@@H](SCc2ccc(F)cc2)CCN1C(=O)COCC(=O)O 3839747 RHPGIVJUXNJJJC-HOTGVXAUSA-N 455.508 0.511 0 1 JCAF biogenic COc1ccc(-c2coc3c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(O)c(OC)c(O)c3c2=O)cc1 59728986 BLIRHCSFBFMKSD-CEUYSWJRSA-N 476.434 0.403 0 1 JCAF O=C(O)[C@H]1C[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 100037519 PLZQBKAPEPZKGT-RUFGFLBMSA-N 462.407 0.061 0 1 JCAF CCCCC[C@H](O)C[C@H](O)CCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c1 257493082 NIZBVVCYJIIIMW-KGLUZGBASA-N 458.548 0.499 0 1 JCAF endogenous,in-man COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)oc12 2356513024 OHRJVTNFYFYUPW-AHJHQAMKSA-N 462.407 0.059 0 1 JCAF COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356533891 CJHLOIVYCZZNBR-ZADIZFFCSA-N 474.418 0.376 0 1 JCAF COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)CO)c2c(O)c(C(C)=O)c(C3CCCC3)cc2c1 2356624760 OEZXINNKROKHCO-ZVAFHFLNSA-N 492.521 0.955 0 1 JCAF Cn1cc(CN[C@@H]2C[C@@H]3C(=O)NC[C@@H](CCC(=O)N4CCC(O)CC4)N3C2)c2ccccc21 2356823055 GIMDPUIASXWUOL-DNVFCKCGSA-N 453.587 0.973 0 1 JCAF O=S(=O)(O)OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 15112524 WOXRJKNGYKAHCY-BUFXCDORSA-N 470.452 0.274 0 1 JCAF COC(=O)CCCCCCCCOC(=O)/C=C/C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@@H](O)[C@H]1O 26720261 NUCBKNOJPICACS-NZWDVSGPSA-N 465.565 0.418 0 1 JCAF COc1cc(-c2cn([C@@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c(OC)c(C)c1C 27419003 SWUOTQQSLTVPET-IMJJTQAJSA-N 472.387 0.595 0 1 JCAF O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C/C[C@H](NC(=O)c4ccccc4Cl)C(=O)N32)[C@H](O)O1 36092952 RIHVWVMASFXAPK-BKENHXBUSA-N 477.901 0.135 0 1 JCAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@@H](N)C(N)=O)cc4)C3)[C@H](C)[C@H]12 40505492 WTSRLZNYMJARER-TVDDANBDSA-N 460.556 0.462 0 1 JCAF CN(C)CCN1C(=O)[C@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCC[C@@H]21 40917406 NCHJZVXFXOCVMJ-QRTARXTBSA-N 497.599 0.329 0 1 JCAF O=c1oc2ccc(F)cc2cc1CSc1nc2cncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 71296744 NOVRNDSRAVOVGW-YFHUEUNASA-N 460.443 0.976 0 1 JCAF Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 95818686 VEWOEMHTGDJGFP-SPYBWZPUSA-N 498.606 0.728 0 1 JCAF COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@](O)([C@H]2CN2C)CC(=O)[C@]31O 238742026 FGEKNLXFZXJGOO-MPKJXTFWSA-N 459.451 0.772 0 1 JCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587217907 FLPBSTIDJJFFKH-IUCAKERBSA-N 457.237 0.848 0 1 JCAF CCCCC[C@H](C[C@H](O)CCc1ccc(O)c(OC)c1)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356725091 IJSYHUFAWPXPKA-WYKIYSFDSA-N 458.548 0.850 0 1 JCAF 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CCOC(=O)Cn1cc(CN2[C@@H](C(=O)OC)CN(Cc3ccc(F)cc3)CCS2(=O)=O)nn1 96019730 XRAXXYBVMOVCAO-GOSISDBHSA-N 483.522 0.170 0 3 JCAF CN(C)CCN1CCN([C@@H]2CN(Cc3cn(Cc4ccc(F)cc4)nn3)S(=O)(=O)C2)CC1 96020930 KEFBYMSPMJDLMK-OAQYLSRUSA-N 465.599 0.159 0 3 JCAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1 9195798 UJSGEWHSXXTNCV-MRXNPFEDSA-N 467.573 0.445 0 1 JCAF O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 17194024 WJAWRIRCIFKHEV-QLCXLMDBSA-N 478.299 0.169 0 1 JCAF CS(=O)(=O)N1CCN(C(=O)C2CCCCC2)[C@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 25422807 DOXUQFKZXHOWKQ-OALUTQOASA-N 470.636 0.980 0 1 JCAF biogenic Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(OC4CCOCC4)cc3)O2)c(=O)[nH]c1=O 95576392 FASMYIFINOPSJF-IPMKNSEASA-N 460.487 0.873 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(O)c1OC 95910756 RUUMZWCRPHTBAN-KLWMNCAFSA-N 492.433 0.800 0 1 JCAF biogenic,in-vitro CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)P(=O)(O)O 96933768 KJDIDVXAUAUDFC-YLAKUSLOSA-N 485.474 0.835 0 1 JCAF C[C@H](c1ccccc1)[C@H]1C(=O)NC(=O)[C@@H]1CC[C@@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O 169289988 JEGDRZUZCKRZFN-WRPRAIFHSA-N 489.525 0.618 0 1 JCAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C[C@@H](O)CSc4nnnn4C)CC3)cc21 222884200 WNDZETGMHZWDBE-CYBMUJFWSA-N 491.549 0.657 0 1 JCAF COc1cc([C@@H]2CC(=O)c3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3O2)cc2c1OCO2 238743374 FRTAUWORWHSFAY-OXYGBYNMSA-N 476.434 0.309 0 1 JCAF CC(=O)OC[C@@H]1O[C@H](n2cnc3nc(Br)nc(O)c32)[C@H](OC(C)=O)[C@H]1OC(C)=O 254112458 DYSUQXLQPPCSST-BTABJRDXSA-N 473.236 0.618 0 1 JCAF COC(=O)c1cc(Br)c2[nH]c(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc2c1 587220699 SNEIKAIWPNXLLU-VHSXEESVSA-N 471.264 0.416 0 1 JCAF C[C@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)n1c(=O)c(NC(=O)c2ccc3ccccc3c2)cn(C)c1=O 1857642247 RWMHVXIMLIHOIM-KGFDFFDMSA-N 466.450 0.264 0 1 JCAF 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CCO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1 87528154 CNEOBXRPVITRHD-VHSXEESVSA-N 494.223 0.910 0 1 JCAF in-vitro CNC[C@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95861088 GRHNBKJIURRPED-SUNYJGFJSA-N 451.549 0.660 0 1 JCAF N[C@@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587220236 QXXINYIOZXYWFS-NKWVEPMBSA-N 453.324 0.916 0 1 JCAF CCC[C@H](C)[C@H](OC(=O)[C@H](NC(=O)[C@H](C)NC(=O)C=CC(N)=O)C(C)C)[C@H]1CCOC1=O 2356455857 KFOVZWSWKKYISY-JCEKIRTPSA-N 453.536 0.585 0 1 JCAF COC(=O)C1=CCC[C@@H]2[C@](C)(C[C@H](O)[C@@]3(O)[C@H](O)[C@@H](OC)O[C@H]3OC)[C@H]3C[C@@H](OC3=O)[C@@]12C 2356690176 OGUZZVIJHOTFEW-HDNBFOSSSA-N 470.515 0.272 0 1 JCAF COc1cc(O[C@@H]2O[C@H]([C@@H](O)CCCN)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 2356770999 NHWFCFCZKWELLF-YRDUZITASA-N 465.499 0.351 0 1 JCAF COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNS(=O)(=O)c3ccc(C)cc3)[C@H](O)[C@H]2O)cc1 2356827597 INHAWLMQAYJRJE-MXNKGDRCSA-N 464.540 0.478 0 1 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CC(C)C[C@H](NC(=O)[C@H](O)[C@@H]1O[C@](C)(O)[C@H](C)N[C@H]1CC(=O)O)[C@@H]1Cc2cccc(O)c2C(=O)O1 2356388321 AGFNOCSXEIUTSA-NOVOACEOSA-N 494.541 0.294 0 1 JCAF CCN1C[C@@]2(C)CC[C@H](OC)[C@@]34[C@H]2C(=O)[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@H]5[C@@H]2OC(C)=O)[C@@H]14 2356558007 JGUCDDHPUGUZEN-YEZJWTFZSA-N 491.581 0.904 0 1 JCAF CC(=O)OCC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@@H]3OC(=O)[C@@](O)(COC(C)=O)[C@@H]31)[C@@H](C)C(=O)C[C@H]2O 2356686921 XOZOOVQVAIEERZ-ZLKIWZHGSA-N 496.509 0.239 0 1 JCAF CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O 2356864631 VXMXKDAHJURHEN-JDTTZNEISA-N 495.322 0.050 0 1 JCAF O=C(NCCN1CCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)c1ccccc1 95880868 QJJCIRUZPFNASN-LBVMUVSTSA-N 450.539 0.864 0 3 JCAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2coc3cc(O)c(OC)cc3c2=O)cc1O 14645915 RQLOWOYMKFVTBB-PBZQEHOFSA-N 492.433 0.067 0 1 JCAF endogenous,in-man COc1c(C)c(C)c(OC)c(-c2cn([C@@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)c1C 27414218 HQVJKMWKQJETPL-ZNMIVQPWSA-N 486.414 0.904 0 1 JCAF COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(C)c3O2)cc1 59776649 HPXOUFFMSLZOLE-KNLRCXQHSA-N 476.478 0.903 0 1 JCAF COc1cc(O)c2c(c1OC)O[C@H](c1cc(O)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2=O 238735672 USFORMJNRLYQEY-VXTBTVFLSA-N 494.449 0.000 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2cc3oc(C)cc(=O)c3c(O)c2C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O 2356647509 AFCAWRFTSGVRQA-PQLHGUBISA-N 452.412 0.436 0 1 JCAF CN(C)S(=O)(=O)n1cnc([C@@H]2[C@@H]3C(=O)OC[C@@H]3C[C@]23N=CN(Cc2ccccc2)C3=O)c1 36387962 BSWLYLOEWHZDSK-VZRKHXGSSA-N 457.512 0.624 0 3 JCAF Nc1nc(-c2cnn(CCCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13818978 NKWVNJJZYXEHKE-UVLLPENVSA-N 451.487 0.516 0 1 JCAF CC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)[C@@H]4C[C@@H](NC(=O)C5CCCCC5)CN4C(=O)[C@@H]32)CC1 25174753 HGHHGHXWFOKPLB-IVAOSVALSA-N 487.601 0.010 0 1 JCAF biogenic Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2 40395245 UIJJWQFJVGLSOH-XMMPIXPASA-N 474.477 0.721 0 1 JCAF Nc1nc(N[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)C2)c(N(C=O)Cc2ccccc2)c(=O)[nH]1 58655519 ULUAJGLRYKCHQG-MCIONIFRSA-N 453.392 0.176 0 1 JCAF in-vitro O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCCCN1CCOCC1 95907767 NKCHGUWBEWYPSZ-LVCYWYKZSA-N 476.530 0.450 0 1 JCAF Nc1nc(=O)c2c([nH]1)NC[C@H](CSc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 169320007 FFUDMBCSLLWBMF-PWSUYJOCSA-N 462.488 0.398 0 1 JCAF C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O 28461733 NHFMYURDPKFMID-HFTRVMKXSA-N 455.448 0.858 0 1 JCAF N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O 36311072 FQDGABDTUJIKQM-ZCNNSNEGSA-N 488.585 0.957 0 1 JCAF COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3o2)cc(OC)c1O 59735534 FLSOTPIEFVBPBU-STWBTBNKSA-N 492.433 0.067 0 1 JCAF O=c1[nH]c(CSc2nc3c(I)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1 103288853 JMUYJRCHBRCKOY-UHFFFAOYSA-N 452.621 0.345 0 1 JCAF CC(C)[C@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]2(O)[C@@]3(O)[C@@]1(C)[C@@]1(O)C[C@]2(C)[C@@]2(O)CC[C@@H](C)C[C@]32O1 253697096 DVOLMYKWQBPYBF-ZDWNZLMGSA-N 477.554 0.842 0 1 JCAF N[C@H](Cc1nc2cccc(I)c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O 587221453 PZZCOBDSUTVNGY-PSASIEDQSA-N 460.228 0.472 0 1 JCAF CC(C)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 587309564 DANMGDUSFPCYJK-HIDCERNSSA-N 488.489 0.921 0 1 JCAF CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@@H](CO)C3=C[C@@]2(C)CC1 2356446338 FQPATHNUIPAADA-RFKIYTPXSA-N 482.614 0.880 0 1 JCAF CNC(=N)N1C=C[C@H](CNCCO)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(COC)C(C(=O)O)=C3C1 2356465327 NNXPLQGRXAEURH-FBKGMVSUSA-N 462.591 0.753 0 1 JCAF CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 14930785 LGPATLKJAZAUNQ-ZSLQJQOZSA-N 474.418 0.621 0 1 JCAF endogenous,in-man CN(C(=O)CS(C)(=O)=O)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979516 PFFFBBACUGSVPN-CQSZACIVSA-N 466.491 0.356 0 1 JCAF CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]21 27081436 CCVIDRZXJONISH-RSJGLCBASA-N 472.608 0.085 0 1 JCAF NC1=NC(=S)N=C(N)C1[C@@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 53122829 VTJWETGHRCUUDH-CQSZACIVSA-N 450.567 0.932 0 1 JCAF COc1cc([C@@H]2CC(=O)c3c(cc(O)cc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)O2)cc(OC)c1O 59777351 JUTUYETVYPXSNI-NJKKVDKGSA-N 494.449 0.000 0 1 JCAF Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95810201 VEWOEMHTGDJGFP-KHYOSLBOSA-N 498.606 0.728 0 1 JCAF CC1(C)c2ccc(N[C@@H]3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2C(C)(C)N1[O] 102063953 BJSBFRGJDVEFKI-ILCCUAOLSA-N 457.511 1.000 0 1 JCAF COc1c(OC[C@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cncs1)N1CCN=C21 140631680 HHKYRCJXMBFIMX-CQSZACIVSA-N 486.554 0.717 0 1 JCAF CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@H]3[C@@]45O[C@](O)(C[C@@]2(C)[C@@]4(O)CC[C@@H](C)[C@H]5O)[C@]31C 169369992 NHBRUXOWPHYCOB-FRJQTUGYSA-N 477.554 0.698 0 1 JCAF COc1ccc2c(c1CCO)O[C@H](c1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2 198991199 WBKDVBYNRYJLRH-QCZHZLPESA-N 478.494 0.181 0 1 JCAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)ccc2nonc12 206942620 QWGLRNWFBYGMSI-LPHOPBHVSA-N 461.486 0.729 0 1 JCAF CC(C)=CC(=O)O[C@H]1[C@H]2OC(=O)C[C@@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@@]23[C@@H]4[C@@]2(C)[C@@H](O)[C@@H](O)C=C(C)[C@@H]12 257425235 GHYBVLUUZDLXRW-ZRFVKVEFSA-N 478.538 0.446 0 1 JCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2c(I)cnc(Cl)c2[nH]1)C(=O)O 587219303 KCHPSCALIAFUNN-RNFRBKRXSA-N 495.661 0.520 0 1 JCAF O=C1c2ccc(O)cc2O[C@@](CN2CCOCC2)([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1c1ccc(F)cc1 587342858 HPXKDENAZOIQRB-MDGFQDEPSA-N 477.485 0.036 0 1 JCAF COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3C2)c(OC)c1O 2356568385 ABIQOWLHYABFIJ-LRMZYJOPSA-N 464.467 0.307 0 1 JCAF CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3(CC[C@@H]12)C[C@@]4(O)CO 2356677550 TZSJZZXUCLOPQF-UJBGYLHCSA-N 484.630 0.938 0 1 JCAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]12 26673001 CJPVSRAEXDSNMA-RKWLLSJHSA-N 481.506 0.737 0 1 JCAF COc1cc2c(c(OC)c1OC)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)CC2 36271870 WSJZOIUYKXZXDC-IMLVKIHMSA-N 473.486 0.563 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)ccc1O 59734508 GAMYVSCDDLXAQW-WFMNFSIZSA-N 462.407 0.059 0 1 JCAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)P(=O)(O)O 96933767 KJDIDVXAUAUDFC-BOSXTWCSSA-N 485.474 0.835 0 1 JCAF CC(C)[C@@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@@]4(O)O[C@@]5(CCCC[C@@]35O)[C@@]2(O)[C@]14C 169324788 NGWYHDQYSPYUDS-TWIYWBJOSA-N 463.527 0.596 0 1 JCAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 238774704 MQVRGDZCYDEQML-UVHBULKNSA-N 462.407 0.059 0 1 JCAF COc1cc2oc(-c3ccc(O)cc3)c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(=O)c2c(O)c1OC 238780618 FFRYQAOUWMJQCX-SQGRBOBOSA-N 492.433 0.067 0 1 JCAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1O 238787362 WILJVYXILUESGP-GVVXKQHLSA-N 488.445 0.966 0 1 JCAF C[C@H](NC(=O)c1cc2c(nc1O)C[C@]13CCN(CC4CC4)[C@@H](Cc4ccc(O)cc41)[C@]3(O)C2)C(N)=O 473182574 ZLAZOFVGGXHPEY-CQWGAZRJSA-N 492.576 0.905 0 1 JCAF O=C1N[C@H](n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 587660869 HYVFBHJJJLWIAL-FPIWTNIKSA-N 468.441 0.679 0 1 JCAF COCC(=O)N1CC[C@@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772628298 ZXKOCPUQTKZNJM-JOCHJYFZSA-N 454.535 0.352 0 1 JCAF O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=Cc2ccccc2)C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 2356393618 OFPMGMVAOWDSRN-UOWZYWDASA-N 472.446 0.899 0 1 JCAF O=c1ccc2cc(-c3c(O)ccc4ccc(=O)oc34)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1 2356403565 NNPSODHWEGYGOP-LHNHURLSSA-N 484.413 0.451 0 1 JCAF COc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 2356415232 DUSDLJYRELRHJJ-JIKKJMIASA-N 476.390 0.151 0 1 JCAF COc1ccc([C@@H](CNC(=O)C=Cc2ccccc2)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356416623 ZWNXGPYGBYQKIY-LSLXWZMWSA-N 459.495 0.382 0 1 JCAF COc1cc([C@H]2Oc3ccc(C=CCO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3[C@H]2CO)ccc1O 2356429499 WTAMTTPGLQMEQX-WLTYTNMNSA-N 490.505 0.440 0 1 JCAF COc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c2c(=O)cc(-c3ccccc3)oc12 2356555197 LMTRDSHAEJKTPM-AEROJUMVSA-N 474.418 0.748 0 1 JCAF CN(C[C@@H]1CCc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 28256073 VWHMHTBAZYHYNW-PXAZEXFGSA-N 457.487 0.641 0 1 JCAF COc1cc(-c2oc3cc(O)ccc3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 40936681 KIYXGLNKZKZJHP-LNBCOLIQSA-N 462.407 0.059 0 1 JCAF COc1c(OC[C@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1ccc(N)nc1)N1CCN=C21 167464371 AGWIIQQMDMLFGY-MRXNPFEDSA-N 495.540 0.238 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2c(C)nccc2[nH]1 587219450 AJPBXCATJLEFQD-DEYYWGMASA-N 459.551 0.759 0 1 JCAF O=C1CCc2ccc(cc2)Oc2cc(ccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@H](O)C1 2356576395 ZCLOSPRRESYYGY-ONPUBHRQSA-N 474.506 0.857 0 1 JCAF CCNC(=S)OC[C@H]1O[C@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O 27623629 FABRULMJHVBZGJ-NSKJNOKESA-N 458.928 0.211 0 1 JCAF CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3ncnc4[nH]cnc34)C[C@H]2C)cn1 45300830 QECHPDWVPLGWDK-OLZOCXBDSA-N 454.491 0.621 0 1 JCAF COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1OC(CO)CO 49069408 IXRLOIQOINZSOU-XZOQPEGZSA-N 482.526 0.843 0 1 JCAF biogenic COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3o2)cc1 59761861 ZMYPSKWZWWORAM-NTKSAMNMSA-N 476.390 0.151 0 1 JCAF biogenic,in-vitro CNC[C@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95856257 GRHNBKJIURRPED-QWQRMKEZSA-N 451.549 0.660 0 1 JCAF CCOC(=O)c1nn(C)c(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)c1C(=O)OCC 103178518 OZJFENLJHDUOPK-UHFFFAOYSA-N 486.463 0.091 0 1 JCAF CC(C)[C@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@@]2(NO)[C@H]3[C@@]45O[C@](O)(C[C@@]2(C)[C@@]4(O)CC[C@@H](C)[C@H]5O)[C@]31C 169323091 RYSCAAZJTKRCID-GUVZFBLESA-N 492.569 0.684 0 1 JCAF Nc1nc(O)c2c(n1)NCC(CCN[C@H]1CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1)=N2 253674436 SZZBWCDZGFKXKG-LOWVWBTDSA-N 463.495 0.235 0 1 JCAF Cc1ncc(C[n+]2c(C(=O)O)sc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 263621064 SXXTZHDPRYKKAS-UHFFFAOYSA-O 469.329 0.540 0 1 JCAF in-vitro CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)cc3oc(=O)cc(-c4ccc(O)cc4)c23)[C@@H](O)[C@H](O)[C@H]1O 263638612 WBCRDJIBCGCYEI-GBCNUAAFSA-N 474.418 0.621 0 1 JCAF O=C1N[C@@H](n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 587658049 IZLJMXHIBPASSF-HTJFHPCASA-N 486.431 0.818 0 1 JCAF 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O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 100668076 HLROAEPUXYKMFI-ZZCKCESHSA-N 455.968 0.750 0 1 JCAF CC(C)(C)NC(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C 169685658 JPHRUHASJNNYHD-RPUYLAQPSA-N 491.633 0.931 0 1 JCAF COc1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)oc2cc(O)cc(OC)c2c1=O 238745207 CDYUZFASKHTVED-PIZJUBQLSA-N 492.433 0.067 0 1 JCAF Cn1nccc1[C@H]1NCCO[C@@H]1Oc1cc(F)c(S(=O)(=O)N=c2nc[nH]s2)cc1F 1857761266 GMXOBFHPACKZIZ-HUUCEWRRSA-N 458.472 0.839 0 1 JCAF CN1[C@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1 2356837573 LKWHTWHZXWFWQH-SYYKKAFVSA-N 458.559 0.521 0 1 JCAF COc1cccc(NC(=O)N[C@@H]2C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c3cccn3C)C2)c1 25170712 CVVVKAREXSQKGL-QAPCUYQASA-N 456.503 0.382 0 1 JCAF biogenic O=C(O)CCCC(=O)N1CCN(C(=O)NC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCNC1=O 25430377 VBHKINXBMVXNCU-DLBZAZTESA-N 465.551 0.191 0 1 JCAF biogenic NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1C[C@H](NC(=O)c2cnccn2)CCN1C(=O)c1ccco1 36353833 XCYYYUKCDCPGFP-HFTRVMKXSA-N 496.549 0.747 0 1 JCAF biogenic CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)N1CCCNCC1 82084224 ZLDMYTZISBWXBP-KRWDZBQOSA-N 489.554 0.817 0 1 JCAF COc1cc([C@H]2[C@H]3CO[C@@]4(O)C(=O)[C@H]5C=C([C@H]6Oc7cc(O)cc(O)c7C(=O)[C@@H]6O)[C@@]52[C@@H]34)ccc1O 85532503 CZJLVYONBLXFDI-BLWCXJDJSA-N 494.452 0.991 0 1 JCAF biogenic,in-vitro CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCCOC)O[C@@H]1CO2 95892874 RVSYYJUWHXUHRD-SZVBFZGTSA-N 469.560 0.982 0 1 JCAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1no[n+]([O-])c1C(N)=O 138017117 VIAJBNQDFTZTEM-UHFFFAOYSA-N 458.427 0.567 0 1 JCAF CC(C)NC(=O)c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 202892087 KNYBYFRCMVZEOM-YNEJBJPTSA-N 490.904 0.905 0 1 JCAF CC(C)CSC[C@H](C(=O)O)n1c(=O)n2n(c1=O)[C@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 253700087 UCMPJQNSZWNIMC-LUKYLMHMSA-N 467.592 0.571 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Sc2ccc(N)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 653722028 NJKVQJXOGXAPGF-WRNCNIFXSA-N 456.473 0.839 0 1 JCAF Cn1ccc(C(=O)N2CC[C@](C)(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)n1 1772588434 QAAIJJGWIRSNIR-DEOSSOPVSA-N 490.572 0.753 0 1 JCAF CC[C@@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)C(C)(C)N)C1 1772593440 KPDPBASWBXLAGM-XMMPIXPASA-N 481.605 0.833 0 1 JCAF N=c1nc(O)c2ncn([C@H]3C=C(I)[C@@H](OCP(=O)(O)O)C3)c2[nH]1 1857538144 ACLITRDUITYPHJ-FSPLSTOPSA-N 453.133 0.729 0 1 JCAF COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1OC 2356363192 JUEYFQNVTVNNTO-BLEBGNHYSA-N 478.450 0.399 0 1 JCAF O=C(O)[C@@H]1C[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O 2356540240 RCARNZYRADWFMI-DYNGEZRYSA-N 460.391 0.511 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(OC)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c3o2)ccc1O 14618539 SFCOOUKNSXBTFD-RTRNUXGRSA-N 476.434 0.403 0 1 JCAF endogenous,in-man 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Nc1nc(=O)n([C@@H]2C=C[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C2)cc1F 36152429 OQHSPFOUGNOEPN-RNFRBKRXSA-N 465.160 0.425 0 1 JCAF COc1cc2c(cc1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C[C@H]1NCCc3cc(OC)c(O)c-2c31 95099662 PHJWMWWKWBKFQU-LTAJZJAWSA-N 489.477 0.090 0 1 JCAF biogenic,in-vitro CO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc(N[C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)C2)n1 114583033 OXHKRQXDLANIMN-QMPXSYISSA-N 450.521 0.367 0 1 JCAF CCCSC[C@H](C(=O)OC)n1c(=O)n2n(c1=O)[C@@H](C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2 253674504 UUJXTHFYNDIXDB-QBPKDAKJSA-N 467.592 0.413 0 1 JCAF CC(=CCO)CC[C@H]1[C@@]2(C)C[C@@H](O)C[C@@](C)(CO)[C@H]2[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C[C@@]1(C)O 2356348726 CMXGPNPYRXWKRP-HWEMTBACSA-N 488.618 0.076 0 1 JCAF CC1(C)C(=O)[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 2356561361 ACDWTWHJUYGFKM-GIGYSRCPSA-N 498.613 0.117 0 1 JCAF COc1ccc(C2=C(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C=C3C(O)=CC(O)=C[C@H]3O2)cc1O 2356856571 SBHGTHDSYCRZFA-UCTAPSKPSA-N 464.423 0.109 0 1 JCAF C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)C1=O 13756007 JDHILBHVEYAKML-WNSKOXEYSA-N 481.465 0.799 0 1 JCAF N=C(N)[C@@H]1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@H]1O 34689174 JXHRRVFVLWWLCI-LXZJYRNTSA-N 479.603 0.069 0 1 JCAF CNc1nc(NC(=O)c2cccc(I)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 36272949 TUNMDANEYFOARS-NSODJVPESA-N 496.265 0.976 0 1 JCAF OCCCNc1nc(NCc2cccc3ccccc23)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 49110470 RCZYKWCAJBCZMI-CFKGEZKQSA-N 480.525 0.997 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1 59729023 XKNZYDKRYPYTHS-ZTATXHNCSA-N 476.434 0.362 0 1 JCAF COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@@H]4[C@@H](O)CN[C@@H]42)[C@H](OC(=O)CCCCC(C)(C)O)[C@H]3O)cc1 85598898 BGZXLXUOXGMJOF-CNLOIQPPSA-N 495.569 0.813 0 1 JCAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCCCN1CCOCC1 95599292 BZALQHWMPIGLLK-HQRMLTQVSA-N 468.501 0.999 0 1 JCAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)CCCN(C)C 95818430 HUEUWTADLJASSZ-CMKODMSKSA-N 452.600 0.603 0 1 JCAF COc1ccc(Nc2ncc(CN3CC4(C3)NC(=O)NC4=O)cc2-c2nc(C)nc(N)n2)cn1 113236070 FJEKJXXIGHWUSD-UHFFFAOYSA-N 462.474 0.365 0 1 JCAF COc1c(C)c2c(c(O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c1C/C=C(/C)CCC(=O)O)C(=O)OC2 261494565 BYFGTSAYQQIUCN-PARKRJFHSA-N 496.465 0.299 0 1 JCAF world CC(=O)OC[C@H]1O[C@@H](Sc2ccc(N)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 653722027 NJKVQJXOGXAPGF-FTWQHDNSSA-N 456.473 0.839 0 1 JCAF CN(Cc1cc2c(O)nc(=N)[nH]c2[nH]1)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1 1857576405 BKUDPRADHAQHKH-JTQLQIEISA-N 476.471 0.458 0 1 JCAF COc1c(C[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(=O)oc2c2ccoc12 2356753287 KAGDTEFAQXXXMS-CERZPLRHSA-N 480.466 0.046 0 1 JCAF O=S(=O)(O)O[C@@H]1[C@H](CO)O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[C@@H](O)[C@H]1O 15112510 AUBJHOOEDBNQCQ-FMECPXLXSA-N 470.452 0.274 0 1 JCAF endogenous,in-man CC(=O)N1CCN(C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 28644706 NTFFXRJUYAYHCL-INIZCTEOSA-N 492.524 0.306 0 1 JCAF NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4cc(Cl)ccc43)ncn2)[C@H](O)[C@@H]1O 114583358 GKZNYYOAUDYHPO-OVBCXQRJSA-N 469.951 0.972 0 1 JCAF CC1=C(N2CC[C@]3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)C[C@H]3O)C2=O)COC1=O 206932219 MPDGYDZKHBPRHQ-ROKPMTFOSA-N 456.495 0.815 0 1 JCAF CC(C)Cn1c(SCC(=O)[C@@H]2C(=O)NC(=O)N(C3CC3)[C@H]2N)nnc1N1CCOCC1 207850810 KAIWKJPLDCLZBL-LSDHHAIUSA-N 451.553 0.047 0 1 JCAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(S(N)(=O)=O)ccc4[nH]3)cc2)CC1 586956661 FUPMBBOWBXUTEZ-UHFFFAOYSA-N 463.541 0.730 0 1 JCAF COc1cccc(CN2CC3(C2)C(=O)N(CCCN2CCCC2=O)C(=O)[C@H]2C[C@H](O)CN23)c1 2356290182 LJVXTECDOTUETF-AZUAARDMSA-N 456.543 0.066 0 1 JCAF COc1cc(CCc2cc3c(c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c2)OCO3)cc(OC)c1OC 2356519032 KUTCLNAAIWWXCA-FPFQSLQCSA-N 494.493 0.405 0 1 JCAF C[C@@]12CC[C@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 253977352 GPPWDBNOAOQQHD-KQIYYPLFSA-N 494.581 0.402 0 3 JCAF COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C(C)C)[C@@H](C)C(=O)N2 777476 LTWLKOULDCNDGR-YWZLYKJASA-N 462.547 0.960 0 1 JCAF O=C(O)CCCC(=O)N1CCN(C(=O)c2cccc(F)c2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1 5415560 NUGBJOQMGDUIFC-IRXDYDNUSA-N 462.478 0.128 0 1 JCAF biogenic CC1=C(C(=O)N[C@@H](CC(C)C)C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1 5923690 ZLJYBKRBVGRTQA-GXYOHSSGSA-N 460.556 0.976 0 1 JCAF COc1ccc(N[C@]23c4cc(OC)ccc4N[C@@]4(CO[C@@H]5[C@H](O)CO[C@@H]54)[C@@H]2O[C@@H]2[C@H]3OC[C@H]2O)cc1 58538649 QFTXLTWDNFLXAJ-BKSDIESRSA-N 498.532 0.861 0 1 JCAF COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 59767268 LDAMBCHZYBPAPF-JXOURFHASA-N 476.434 0.362 0 1 JCAF CS(=O)(=O)Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 73141306 YOLAUEOCRLSURO-UHFFFAOYSA-N 459.532 0.428 0 1 JCAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)NC)cc3)cc2)C(=O)NC(=O)[C@H](N)C1=O 101035032 ASSONXJFMGBTAQ-JPYJTQIMSA-N 455.467 0.936 0 1 JCAF C[C@@H]1O[C@H](C)CN2c3c(cc4c([S@@](C)=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 143335096 XKCVSPQEFVJYLX-NZEMFMFHSA-N 450.448 0.595 0 1 JCAF CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(F)nc3)cc2s1 143937289 CBLAEKNWNNMTOT-HNNXBMFYSA-N 472.545 0.988 0 1 JCAF C[C@@]1([C@H](O)CO)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2CC1 255259809 PRRAPUWAESDZDH-AVCKQCQRSA-N 498.613 0.632 0 1 JCAF Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccn2)cc1 1857574012 KPIBTNPKDISVCM-IBGZPJMESA-N 489.598 0.888 0 1 JCAF CCOC(=O)CCc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(OC)c2occ3c2c1CC[C@@H]3CO 2356486180 IERGEHZWGSNCPA-TWESHPFLSA-N 496.509 0.138 0 1 JCAF CC=C(C)C(=O)O[C@@H]1C(C)=C2[C@H]3OC(=O)[C@@](C)(O)[C@]3(O)[C@@H](OC(=O)[C@H](C)CC)C[C@@](C)(O)[C@H]2[C@@H]1O 2356597200 YGXVZCSSHKQABZ-WFBFOPQHSA-N 496.553 0.692 0 1 JCAF CNC[C@H]1Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95847378 CHBVISFKEYYRMC-SPYBWZPUSA-N 465.576 0.589 0 1 JCAF COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 95885262 QRNOCFVGTMPGIX-BZNRXQDOSA-N 497.614 0.157 0 1 JCAF O=S(=O)(O)OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@H]1O 100824972 WOXRJKNGYKAHCY-LGWPBNEDSA-N 470.452 0.274 0 1 JCAF endogenous,in-man CC(C)=C[C@H]1C/C(=C/CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O1 238784531 WHLHCGDRQBTZMY-HMOCDJBMSA-N 490.505 0.981 0 1 JCAF Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1 1857616189 RTIWHDRLFVVGFQ-UHFFFAOYSA-N 486.514 0.268 0 1 JCAF Cn1cc(C(=O)NC[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cn1 2356312293 NEKJPEYYPJDLHQ-NMLBUPMWSA-N 483.491 0.480 0 1 JCAF COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc(O)c1OC 2356402625 MMXONNAQYTURLK-GWGVIPHVSA-N 492.433 0.067 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O 2356644943 YORCFVZUJHMQHA-HYJTUXRISA-N 492.433 0.109 0 1 JCAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@H]5[C@H]2O)[C@@H]14 2356784494 OTRLHYKIRJOZHW-ZPRZSDQMSA-N 479.570 0.306 0 1 JCAF O=C(N[C@@H]1C[C@@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(C4=CC=C[CH]N4)CC3)N2C1)c1ccco1 2356839122 YNZXPKAGVDBREA-GUDVDZBRSA-N 467.550 0.038 0 1 JCAF CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)c1cccn1C)C(N)=O 25178356 BVAIADPEYFIMJH-BXWFABGCSA-N 469.546 0.235 0 1 JCAF biogenic COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1 38911355 XKNZYDKRYPYTHS-IJLXDYNCSA-N 476.434 0.362 0 1 JCAF biogenic,in-vitro COc1ccc(-c2cc(=O)c3c(OC)c(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)cc1 59761192 CNTOEGQIGIWTMD-WVZWDQLJSA-N 476.434 0.362 0 1 JCAF CCC(=O)N1CC2(C1)CN(C(=O)CN1CCOCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868475 KWMFLTODGWPXGK-FQEVSTJZSA-N 470.570 0.885 0 1 JCAF Cc1cn([C@H]2C[C@H]3O[C@](c4ccc(C(=O)O)cc4)(P(=O)(O)O)OC[C@H]3O2)c(=O)[nH]c1=O 98208141 FUFYAXRWQXEVGS-UHQDVWGKSA-N 454.328 0.234 0 1 JCAF in-vitro Nc1nc(SCCC/C=C/I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 105507933 DSXPZPGZXGRVAV-TXRRERFSSA-N 493.327 0.841 0 1 JCAF N[C@H]1CC[C@H](CNC(=O)[C@H]2C=CCn3c(=O)n([C@H](CNC4CCCCC4)C(=O)O)c(=O)n32)CC1 253670896 KBTGWMHXHSGVJY-PSBWJHGTSA-N 476.578 0.104 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc(C)nc2[nH]1 587225959 QQORVEVRFDHXDE-LBTNJELSSA-N 459.551 0.759 0 1 JCAF COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)o1)N1C(=O)CN(Cc3ccccn3)C(=O)[C@@]21C 15941156 GHQCNOLFAOEAKH-DBYOASNMSA-N 480.477 0.442 0 3 JCAF Cc1ccc2cc(CNC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)c(N3CCOCC3)nc2c1 61922284 MQPBCJPTBSSOKZ-BHDDXSALSA-N 481.553 0.976 0 3 JCAF CC(=O)OC[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 14811795 DXWGBJJLEDQBKS-KJWUJUMESA-N 474.418 0.621 0 1 JCAF endogenous,in-man COC(=O)N[C@]1(Cc2ccccc2)CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@@H]2O)C1=O 26476433 UXGCIUULQGWSBE-GWJPWWOOSA-N 474.562 0.129 0 1 JCAF CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O 28228111 CSAQBLVPIDDWNS-DRANZPFZSA-N 472.608 0.355 0 1 JCAF CC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C(=O)NCC(=O)O)C1CC1)[C@@H](CCC(=O)O)C(=O)N2 45302885 YEODGKHGBAVYOM-YJBOKZPZSA-N 460.443 0.252 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@@H](O)[C@@H](O)[C@@H]1O 59731042 FNDIFZKJJZQTQL-HNJSTEPSSA-N 474.418 0.663 0 1 JCAF COc1cc(/C=C(\Cc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O 85595378 STZVQSWQWJABHG-MYWQATCXSA-N 499.516 0.922 0 1 JCAF biogenic,in-vitro Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(S(C)(=O)=O)nn4C)n2)cc1CN1C[C@H](O)[C@H](O)C1 169709028 HXCYFHWOPRZEBU-KDURUIRLSA-N 498.569 0.542 0 1 JCAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@]2(CCCc3c2no[n+]3[O-])N1 963688103 QLYGSYGESZUOBR-AXHZCLLHSA-N 464.478 0.920 0 1 JCAF COc1cc(C=CC(=O)O)cc(OC)c1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356405795 FEMVJPZZQYHCSX-RXWOYKEUSA-N 490.461 0.845 0 1 JCAF NC(=O)[C]1C=CN(CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@@H]3SC2)C=C1 2356700022 RLNPIAGHOLNWDW-BEFAXECRSA-N 459.529 0.432 0 1 JCAF O=C(O)[C@@H](O)CCCCCCCCCCCC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356754255 PYQPHFFDDTTXLX-OSFNYYGPSA-N 466.568 0.291 0 1 JCAF CCOC(=O)[C@@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(N)=S)cc1 13781578 YFHANJZAFYUYQQ-QGZVFWFLSA-N 491.595 0.174 0 1 JCAF CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 17130126 DSXZZNYIRMPBTN-OAHLLOKOSA-N 453.459 0.873 0 1 JCAF Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)o4)CS[C@@H]23)no1 27759130 CUHLAAMPFACPEV-RISCZKNCSA-N 452.474 0.143 0 1 JCAF CC(C)C(=O)C[C@H](SC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1 28110538 KJFHROUGGPFXFV-NUJGCVRESA-N 481.571 0.954 0 1 JCAF Nc1nc(=O)n([C@H]2C=C[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C2)cc1F 36152435 OQHSPFOUGNOEPN-BQBZGAKWSA-N 465.160 0.425 0 1 JCAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCOCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 49046508 YVFVVRMUAZLTFC-RQXATKFSSA-N 451.907 0.072 0 1 JCAF COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1 95885266 QRNOCFVGTMPGIX-YKWDRNOUSA-N 497.614 0.157 0 1 JCAF COc1ccc(O)c2c(=O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12 95911739 DGFSFKKSQBFXJK-MYDWPPEJSA-N 462.407 0.059 0 1 JCAF biogenic,in-vitro O=C1OCc2cc([C@H]3CN4CCN(C(=O)Cc5ccc(-n6cnnn6)cn5)C[C@H]4CO3)ccc21 206968235 PYMNYNFWKKQSFZ-PZJWPPBQSA-N 461.482 0.555 0 1 JCAF COC(=O)c1cc(Br)c2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 587222041 XTSYYLXMDXCHMZ-VHSXEESVSA-N 471.264 0.416 0 1 JCAF COc1c(C[C@@H](O)C(C)(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2ccc(=O)oc2c2ccoc12 2356753288 KAGDTEFAQXXXMS-HLTBBTFESA-N 480.466 0.046 0 1 JCAF CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 13977016 MCDBKPBDTVBVTL-CQSZACIVSA-N 453.496 0.591 0 1 JCAF NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 29328428 PMAWLDYZLXIRNJ-BVSLBCMMSA-N 491.548 0.826 0 1 JCAF Nc1nc(N[C@H](CO)Cc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](n2cccn2)[C@@H](O)[C@H]1O 45384554 MDZKPLSGDDFSOX-JZFYCYHFSA-N 450.503 0.528 0 1 JCAF CCCN[P@@](=O)(OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl 49018517 AOOSOLZBMYRBNU-DQVOMFQJSA-N 495.684 0.956 0 1 JCAF COc1ccccc1-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)c(OC)c2o1 59761644 OQYSDFZSKXKZQF-PLEHDOCCSA-N 490.417 0.454 0 1 JCAF COc1cc(O)c2c(=O)cc(-c3cccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3O)oc2c1OC 59761654 JCUIPEIMZRLNKQ-ZJVJAEALSA-N 492.433 0.067 0 1 JCAF CS(=O)(=O)N1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO 95880162 URYZVEYNMAPBNE-PBASOCQRSA-N 477.583 0.588 0 1 JCAF Cc1c(O)c2c(c(C=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccc(O)cc1)CC2=O 146001096 VWAZCKODEZOPOP-HMFSKKNISA-N 476.434 0.104 0 1 JCAF COC(=O)C1(NC(=O)[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)CCC1 169694471 PKWPDXMHTLQAHB-PPRYKFTDSA-N 496.560 0.963 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](c2c(O)cc(O)c3c2O[C@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O 238786626 FRVWQWUNEKOSFR-OKEBKHJFSA-N 476.434 0.596 0 1 JCAF CN1C[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@@H]2NC(=O)N(c3ccccc3)C(=O)[C@H]21 618016348 MGFWZLKMUNUWAC-FHWLQOOXSA-N 471.539 0.048 0 1 JCAF CN=c1nc2c(c[nH]1)c(-c1ccc(N3CCNCC3)nc1)nn2Cc1cn([C@@H]2CCC[C@H]2O)nn1 1857639110 RUHMEGPFBDJLSW-RTBURBONSA-N 475.561 0.487 0 1 JCAF COc1cccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1 1857667910 WNUULHMTCIVMEF-YNEHKIRRSA-N 468.517 0.437 0 1 JCAF CC1(C)[C@@H](O)C(=O)C[C@@]2(C)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 2356586153 NQUWRWHBVPQHBH-TZBLORIISA-N 498.613 0.117 0 1 JCAF COc1cc2c(cc1O)CCc1cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c(OC)c1-2 2356764390 FDGWKWZOIKIOGO-NXOMJONSSA-N 464.467 0.362 0 1 JCAF NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccnc3)C2)cc1 6578215 LCASJHKOVPRWNP-MRXNPFEDSA-N 452.558 0.489 0 3 JCAF aggregator COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14779807 NNPNGGZYCSGJIQ-JUZDVGHISA-N 492.433 0.067 0 1 JCAF C[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1cccs1 27844271 YQQUMNTVUFDLQV-CYBUAMNDSA-N 466.570 0.906 0 1 JCAF C[C@@H]1O[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 34013285 HBHVCPGEAYWNOG-OOHAXVOVSA-N 450.396 0.038 0 1 JCAF biogenic,in-vitro Cc1oncc1S(=O)(=O)NCCN1C[C@@H]2CN(CCCOc3ccc(C#N)cc3)C[C@H](C1)O2 38217543 DIJXFMJAYGGVBL-OYRHEFFESA-N 475.571 0.987 0 1 JCAF COc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1 95678459 SKMIIEGWSYGYOW-JBACZVJFSA-N 461.540 0.802 0 1 JCAF CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCN(C)CC1 95879910 OZAPCAXHXBLREV-KZKAQZJJSA-N 450.539 0.799 0 1 JCAF COC(=O)C1(NC(=O)[C@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)CCC1 169694472 PKWPDXMHTLQAHB-UZFLDWNUSA-N 496.560 0.963 0 1 JCAF C[C@@H]1Cc2cc([C@H]3CN4CCN(C(=O)Cc5cnc(-n6cnnn6)nc5)C[C@H]4CO3)ccc2C(=O)O1 206968053 SLJORUANALQPMI-MFMILTCTSA-N 490.524 0.381 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356483030 WDRJBSQMNJKJGH-XZEJUNMKSA-N 456.400 0.410 0 1 JCAF COC(=O)[C@@H](CSCC(C)C)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)nc1C)C=CC2 13489309 MGVAIBHCMCVUOR-IAGOWNOFSA-N 490.586 0.628 0 1 JCAF Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](Nc3cc[n+](Cc4ccco4)cc3)[C@H]2SC1 27523490 DCWIZCVHKBAYJG-CRAIPNDOSA-O 486.559 0.966 0 1 JCAF CNc1nc(SC)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 27895248 LNUFPAGVJSFPHP-BWZBUEFSSA-N 471.325 0.465 0 1 JCAF Nc1nc(N)c2nc(CN3CCOc4cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc43)cnc2n1 40465475 BXBPYYVJEYRONO-LBPRGKRZSA-N 482.457 0.031 0 1 JCAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 59767230 POZDZAFHYWTJCO-XMHBHJPISA-N 462.407 0.059 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)ccc(O)c3o2)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 95486131 QFMCWEFJNULBBJ-KBIFTLOXSA-N 492.433 0.067 0 1 JCAF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)CCCN(C)C 95818428 HUEUWTADLJASSZ-NLWGTHIKSA-N 452.600 0.603 0 1 JCAF COc1ccccc1N1CCN(CCCN2C(=O)CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1 103222949 BMZUXWHLOYHECO-UHFFFAOYSA-N 495.584 0.781 0 1 JCAF CNCCNC(=N)N1C=C[C@H](CNC)[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(COC)C(C(=O)O)=C3C1 2356400630 FCJIOKJCMDMFJT-PGCZCFGSSA-N 475.634 0.980 0 1 JCAF COc1cc(O)c2c(c1OC)O[C@H](c1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC2=O 2356505927 USFORMJNRLYQEY-QKVHBPSFSA-N 494.449 0.000 0 1 JCAF COc1cc(O)c(CCC(=O)c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2356593327 HOGAZAFLJQZCKI-OQEHDIDLSA-N 450.440 0.101 0 1 JCAF CC(C)CCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 13472245 RSIKKBNCJSEGLH-HNNXBMFYSA-N 452.460 0.658 0 1 JCAF C=CCNC(=O)N[C@@H]1CCN(C(=O)CSC)[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 25166424 XQXIHGCQUZYRLG-WSTZPKSXSA-N 486.598 0.498 0 1 JCAF biogenic Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)no1 27758411 ZNLPLKVYARXNLS-BXUZGUMPSA-N 468.542 0.611 0 1 JCAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 59767234 POZDZAFHYWTJCO-SFCROBRZSA-N 462.407 0.059 0 1 JCAF CNC(=O)c1cccn1-c1nnn(CCCCCCn2nnc(-n3cccc3C(=O)NC)n2)n1 73314669 YDQMCDFDDPTDJP-UHFFFAOYSA-N 466.510 0.221 0 1 JCAF COc1cc2c(cc1O)C[C@@H]1NCCc3cc(OC)c(O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)c-2c31 95099655 SEAZDPLSWCQFAU-UQNQYUIDSA-N 489.477 0.090 0 1 JCAF biogenic,in-vitro Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ccc4ccccc43)[C@H]2SC1 147292200 XJDUEJOWOMCEMN-CRAIPNDOSA-N 485.551 0.696 0 1 JCAF CN1CCN(CCn2c(=O)[nH]c3c(NCCN4CCOCC4)nc(-c4ccccc4)nc32)CC1 208021015 NHGQOMDLQCPSLF-UHFFFAOYSA-N 466.590 0.778 0 1 JCAF COc1ccc2c(c1O)-c1c(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1OC)CC2 238762663 GBELCHPDFBQBDG-QKHYKKGASA-N 464.467 0.362 0 1 JCAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4c(O)nc(N)nc4[nH]3)cccc12 586935600 LZJAOYPDIBONHU-GFCCVEGCSA-N 470.515 0.755 0 1 JCAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 587221051 PJWZUYMZOIKYNK-TZMCWYRMSA-N 469.520 0.418 0 1 JCAF 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COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)ccc1O 257393264 CCEZJODARJJBDK-IDJRDZGTSA-N 492.433 0.800 0 1 JCAF endogenous,in-man Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)C[C@H]1F 473111444 ZMQOMGSIXSNVQG-VKHBWIJISA-N 451.440 0.004 0 1 JCAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CN(C(=O)C(C)(C)O)C1)CC2 1772573454 KLEHRBFQMJMSCX-AWEZNQCLSA-N 468.562 0.475 0 1 JCAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)[C@@]3(F)CCN3)C1)CC2 1772623402 UHHXWKQCFNVTDC-KVFOXVCZSA-N 497.579 0.754 0 1 JCAF COc1ccc(CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(NC(=N)N)c2)cc1 1857748312 MIFZAPHWMCAHQZ-KRWDZBQOSA-N 470.486 0.006 0 1 JCAF NC(=O)[C]1C=CN(CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)C=C1 2356700023 RLNPIAGHOLNWDW-DNVCBOLYSA-N 459.529 0.432 0 1 JCAF CCCCC[C@@H](C[C@@H](O)CCc1ccc(O)c(OC)c1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15256995 IJSYHUFAWPXPKA-PZFZAAHCSA-N 458.548 0.850 0 1 JCAF endogenous,in-man O=c1cnn(-c2cc(Br)c(S(=O)(=O)N3CCOCC3)c(Br)c2)c(=O)[nH]1 26020760 OOECUKIVRJGFLG-UHFFFAOYSA-N 496.137 0.467 0 1 JCAF Cc1ccc(-[n+]2noc(O)c2C(=O)CSc2nnc(Cc3ccc4c(c3)OCO4)c(=O)n2N)cc1 40848991 UAPQUWRXFOZJOM-UHFFFAOYSA-O 495.497 0.925 0 1 JCAF Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c1N(Cc1cnc3nc(N)nc(N)c3n1)CC2 84403294 KRBPTIPFFUXDOS-AWEZNQCLSA-N 480.485 0.503 0 1 JCAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1 95665782 HNWBQPFXVYJRDT-IHFIDZABSA-N 489.569 0.767 0 1 JCAF C[C@@H]1O[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 95912387 HBHVCPGEAYWNOG-MPRHSVQHSA-N 450.396 0.038 0 1 JCAF biogenic,in-vitro COc1c(O)cc([C@@H]2CCc3ccc(O)cc3O2)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 238742556 IJMWYFHXJWRHQH-PICOHZKQSA-N 450.440 0.351 0 1 JCAF CC1(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@](C)(C(=O)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C3CC[C@@H]12 2356589497 HPIPPPLPDWDXHM-CZLPDWDNSA-N 498.613 0.283 0 1 JCAF C[C@@H]1O[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O 2356618777 HJKADAQFQPEFAK-TYMPIFPJSA-N 450.396 0.038 0 1 JCAF Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O 3919166 XKFYFSNOQRUIAO-ZBFHGGJFSA-N 492.514 0.007 0 1 JCAF in-vivo CCOC(=O)C1=NO[C@H]([C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1 28104538 NTNYOEWHSDAOND-APMKQSSJSA-N 453.517 0.312 0 1 JCAF COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc3c2=O)cc1OC 59728202 YTBPZTCMIQMEMA-JELQSWKKSA-N 460.435 0.656 0 1 JCAF CC(=O)O[C@@H]1[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O[C@H]([C@H](O)CO)[C@H]1O 59731114 MOUVVAJSRUZRJN-SMBILWQOSA-N 474.418 0.663 0 1 JCAF biogenic COc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O 95620849 CNTWHHYMFNSRNJ-OUUKCGNVSA-O 463.415 0.685 0 1 JCAF in-man C[C@@H](O)[C@@H](NC(=O)c1cccnc1N1CCN(C(=O)CCC(=O)c2ccccc2)CC1)C(N)=O 96913830 QPGSQYBTIDOOLO-IIBYNOLFSA-N 467.526 0.358 0 1 JCAF NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 117135269 YTRHEBOYWMYRCS-XNIJJKJLSA-N 456.868 0.063 0 1 JCAF C[C@@H]1OC(=O)c2c(O)cc(NCCNC[C@@H](O)CO)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C 201701999 YYODTGKAXFTCEF-AOGRMBCRSA-N 478.542 0.192 0 1 JCAF Cc1cccc(-n2c(SCC(=O)[C@@H]3C(=O)NC(=O)N(C)[C@H]3N)nnc2N2CCOCC2)c1 208710273 UNPHJKXEHQUQQM-JKSUJKDBSA-N 459.532 0.156 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14 255269613 TUFFXFNBZVRWRL-JAHNGEAISA-N 495.613 0.188 0 1 JCAF Cc1c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCOCC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857584860 OGZMNVSWRDIAFY-KRWDZBQOSA-N 465.514 0.618 0 1 JCAF O=C(O)CCCNC(=O)[C@@H]1c2cc(O)cc(O)c2[C@](O)(Cc2ccccc2)[C@]2(O)CCC(=O)N12 2356805027 ZNSLKIGPUIPFNC-QPTUXGOLSA-N 470.478 0.875 0 1 JCAF CCOC(=O)C1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)CC1 20663770 KEGXHKJKCZUDHI-UHFFFAOYSA-N 477.539 0.964 0 1 JCAF Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)no1 27758400 ZNLPLKVYARXNLS-RISCZKNCSA-N 468.542 0.611 0 1 JCAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](N)Cc3ccccc3)[C@H](C)[C@@H]12 28022658 DXIRUJVPTOMPFH-JTWOFWSOSA-N 489.594 0.717 0 1 JCAF COC(=O)CCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(=O)N2CCOCC2)C1 82201099 YFXSMUHJZLJNPL-UHFFFAOYSA-N 485.541 0.689 0 1 JCAF C[C@H]1C/C=C2\SC[C@H](NC(=O)c3coc(n3)C[C@@H](O)C[C@H](O)/C=C\C=C/CNC2=O)C(=O)O1 100307895 UXWOXTQWVMFRSE-IOWDQOFHSA-N 477.539 0.622 0 1 JCAF in-vitro CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)B(O)OCCCO 195848726 JPOFXBAJTXFLAJ-ULQDDVLXSA-N 474.408 0.073 0 1 JCAF in-vitro COCCN1CCN(c2cc(F)ccc2CNC(=O)c2nc([C@@H]3CCOC3)n(C)c(=O)c2O)C1=O 198797112 MWOWPHYFPJLZBJ-OAHLLOKOSA-N 489.504 0.947 0 1 JCAF COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1)CC2=O 238764738 VHGJMSVFUPCQGC-TWHNPTDFSA-N 478.450 0.295 0 1 JCAF endogenous,in-man C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 299853007 CZGFLAQOJPXVRV-VQQIOUCXSA-N 464.511 0.497 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc(N)c(N)cc2[nH]1 587221321 FCPWBJSAOKRWCI-JKDFXYPNSA-N 474.566 0.220 0 1 JCAF CNC(C)(C)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 1772611321 QYTPRNFXBNNVPK-DEOSSOPVSA-N 481.605 0.704 0 1 JCAF NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(C(=O)NCC(F)(F)F)cc3s2)o1 1857565106 MMFLOBKIGRXPRE-UHFFFAOYSA-N 482.397 0.635 0 1 JCAF O=C1OCc2c1cc1ccc(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1c2-c1ccc2c(c1)OCO2 1857623995 TXLXNBLWYBIYQL-PNAIPXTPSA-N 498.440 0.790 0 1 JCAF Cn1c(CO)c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)N[C@H]2CC[C@H](O)C[C@@H]2O)c1=O 1857768981 JJDXPLMAEVFWRK-VCOUNFBDSA-N 452.511 0.658 0 1 JCAF O=C(NC[C@@H]1O[C@@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O)c1ccc2c(c1)OCO2 2356287819 QEDYXSUJHGWBQD-LZNRXBQRSA-N 458.515 0.690 0 1 JCAF NC(=O)CCCNC(=O)[C@@H]1C[C@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)[C@@H]1CCCN1 25195301 BMOGYJGGVXDDJB-SQNIBIBYSA-N 462.526 0.441 0 1 JCAF biogenic CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)COCC(=O)O 27707204 CQEVCTGHCNSGBZ-OAHLLOKOSA-N 468.459 0.038 0 1 JCAF COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1ccccc1 49021965 CLEKSAUKWREKIG-SFTDATJTSA-N 496.564 0.386 0 1 JCAF COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3)oc2c1OC 59761753 WGCQDTNINMCFAY-RAYDZDOYSA-N 460.435 0.656 0 1 JCAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 59764078 MQVRGDZCYDEQML-LDZBLPKXSA-N 462.407 0.059 0 1 JCAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(N5CCNCC5)nccc4o3)NC(=O)NC1=O)C2 202004908 MMRIPNHYQNDQER-DEOSSOPVSA-N 476.493 0.937 0 1 JCAF COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 238752773 BQRRIBBQVAGQMU-KSUYNPSHSA-N 486.521 0.970 0 1 JCAF 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484.435 0.015 0 1 JCAF Cc1cnc(C(=O)N[C@@H](Cc2nc[nH]c2Br)C(=O)N2CCC[C@H]2C(N)=O)cn1 473088670 JDIARTVEJLXNKZ-AAEUAGOBSA-N 450.297 0.088 0 1 JCAF CC(C)(C)NC(=O)CNC(=O)N1CCN(C[C@@H]2NC(=O)[C@@H]3[C@@H](N2)SC[C@@H]3c2cccs2)CC1 618015612 OJTKMMKJUIHBOL-ODZKNYGOSA-N 494.687 0.808 0 1 JCAF CCOC(=O)[C@H]1CCc2c(c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c3occc23)C1 2356770180 ZGVMQOQKQWEMGN-BLOXBVQASA-N 452.456 0.288 0 1 JCAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(C2=CC=C[CH]N2)CC1)c1ccc(F)c(Cl)c1 2356846519 VMONCJGDKFXCIE-UYWIDEMCSA-N 465.933 0.478 0 1 JCAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@H](CCN3Cc3csnn3)N2C)CC1 2356868307 XAFXHCFZRFJEKI-AOIWGVFYSA-N 464.592 0.103 0 1 JCAF Nc1nc(SCC(=O)c2ccc(Cl)cc2)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 105054480 QDBRUZPWLQYBHM-LRCAOYNASA-N 451.892 0.648 0 3 JCAF CSCC(=O)N1C[C@H](NC(=O)NC(C)C)C[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 25166559 HLLJIOMJVCELAY-AYOQOUSVSA-N 488.614 0.721 0 1 JCAF biogenic 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CCOC(=O)O[C@H](C)OC(=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 29477515 CNMHWMHLEYEVCH-GTJZFRISSA-N 458.533 0.967 0 1 JCAF CC(C)[C@H]1/C=C\C(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(=O)N1 58638602 AIMDTYKFJMYVNG-YEJVSWHXSA-N 495.621 0.901 0 1 JCAF in-vitro COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)cc3o2)ccc1O 59734530 VLYLVFHVHHGXHX-SPNOPHAYSA-N 476.390 0.151 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(OC)c3o2)ccc1O 86046954 XXUHDKDDHQURGH-QCEWRBEDSA-N 492.433 0.067 0 1 JCAF in-man O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1 95797938 QAARBDMIWTWORC-XMGTWHOFSA-N 481.615 0.587 0 1 JCAF C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@H](O)[C@H]2O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356313822 CZGFLAQOJPXVRV-IMUXSWQBSA-N 464.511 0.497 0 1 JCAF COc1cc(-c2oc3cc(O)ccc3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356338018 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0 1 JCAF biogenic CNc1nc(Cl)nc2c1ncn2[C@H]1CO[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1 27899821 NOPLFWLKJAVVPL-GJMOJQLCSA-N 473.703 0.439 0 1 JCAF CC(=O)O[C@@H]1[C@H](CO)O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@H]1O 59730075 DRNKLAZUHQQSNP-UTCUMILBSA-N 458.419 0.915 0 1 JCAF CC(C)C(=O)CC[C@@]1(C)CC[C@@]2(C)[C@H](CC=C3[C@@H](O)[C@@]4(O)CO[C@@H]5O[C@H]2[C@@H]3[C@@]5(O)[C@@H]4O)C1=O 85729759 HVLLJUVTXKLMKW-WNXCHPRMSA-N 464.555 0.882 0 1 JCAF in-man CNC[C@H]1Oc2ccc(NC(=O)CCN3CCOCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95859787 QKNVOCCOOAXREN-NPPFBWRTSA-N 462.591 0.716 0 1 JCAF CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2 101104441 ISLWREAINDUHKQ-BBYQXYBISA-N 462.507 0.390 0 1 JCAF 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]6OC(C)=O)[C@@](O)(C[C@H]23)[C@H]14 101675707 QAFUNFQLCIKXQS-SMSIFCJISA-N 465.587 0.563 0 1 JCAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1O)[C@@H](OC(C)=O)[C@H]24 101704161 AIICBVJTYIFTLW-XPSVQBSBSA-N 493.597 0.696 0 1 JCAF CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCNN1C(=O)[C@H](NC(=O)COC)[C@H](O)C(C)C 199777331 DPENGEYUBPGRBN-GHIJRLNRSA-N 492.617 0.129 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cccc(O)c2[nH]1 587220790 DNLZWUYHIFHRDF-AHIWAGSCSA-N 460.535 0.762 0 1 JCAF CCOC(=O)[C@H]1CCNC(=O)[C@]12N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12 963666069 JCJXYEUNRRKXSJ-VSCPTIONSA-N 495.532 0.613 0 1 JCAF CCOCCCN=c1[nH]c(N2CC[C@H](NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2 1857768385 ULRGDYKGDBDNIB-HNNXBMFYSA-N 456.503 0.869 0 1 JCAF Cc1c(O)c2c(c(C=O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H](c1ccc(O)cc1)CC2=O 2356566825 VWAZCKODEZOPOP-ZSYQLZJPSA-N 476.434 0.104 0 1 JCAF Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 61945791 VEWOEMHTGDJGFP-YZVOILCLSA-N 498.606 0.728 0 3 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C/C=C(\CO)C(=O)OC[C@@]1(O)C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]21 238733385 LVLWVVLTEMMSMJ-PTPZJFFPSA-N 494.537 0.640 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3oc(=O)cc(-c4ccc(O)cc4)c23)[C@@H](O)[C@H](O)[C@H]1O 2356448963 WBCRDJIBCGCYEI-COWRSKPRSA-N 474.418 0.621 0 1 JCAF COc1cc(C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc(OC)c1O 2356529441 HLZFIHFPAUUHBI-KBPBESRZSA-N 499.542 0.034 0 1 JCAF CC=C(C)C(=O)O[C@@H]1[C@H](c2c(O)cc(C)c3c(=O)cc(CC(C)=O)oc23)O[C@H](CO)[C@H](O)[C@@H]1O 2356563669 LVRBXSWZNPWIKI-HOWWTGBHSA-N 476.478 0.971 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356669587 HKUBLIRXXFRGKE-JBTVTMNCSA-N 460.435 0.848 0 1 JCAF COc1cc([C@@H]2c3cc(O)c(OC)cc3C[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2CO)ccc1O 2356725674 KCFGBZQQDITPTM-HIYWGZGUSA-N 492.521 0.483 0 1 JCAF O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O 14969658 ZXRLVUCOFJPEID-OALUTQOASA-N 474.539 0.909 0 1 JCAF COc1ccc(CSc2nc3c(N)ncnc3n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 49055033 UKUOKFNCUGVVGV-LSCFUAHRSA-N 499.442 0.438 0 1 JCAF Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1 95907956 RVDWTGCIOVVFDR-XUVXKRRUSA-N 477.587 0.346 0 1 JCAF CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 148134801 YPXKZBLIHODTGQ-UHFFFAOYSA-N 463.535 0.965 0 1 JCAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(=O)O 587217904 DDTGEEPGFITDDX-WPRPVWTQSA-N 466.394 0.160 0 1 JCAF N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(I)cc2[nH]1)C(=O)O 587219865 LZZQRMOGJOUNRT-PSASIEDQSA-N 460.228 0.472 0 1 JCAF COC(=O)CCC(=O)NC[C@@H]1O[C@H](Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)[C@@H](O)[C@@H]1O 2356815491 CSDVJVHMXWIEDX-JGTCGTHISA-N 489.403 0.736 0 1 JCAF COc1cccc(NC(=O)N2CCN3C(=O)[C@@H]4C[C@@H](NC(=O)NC(C)C)CN4C(=O)[C@@H]3C2)c1 2356862453 VBCXYIMPBWRWQR-NJAFHUGGSA-N 458.519 0.431 0 1 JCAF CNc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13582913 YOMQVZJICIFAEN-NVQRDWNXSA-N 457.878 0.986 0 1 JCAF N=C(N)c1ccc(CNC(=O)C[C@H]2OCCN(NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1 27323358 KBIOKHPPJRUNKB-LJQANCHMSA-N 487.538 0.033 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 59734504 GAMYVSCDDLXAQW-AOIWZFSPSA-N 462.407 0.059 0 1 JCAF Nc1nc2c(cnn2CCN2CCN(c3cnccn3)CC2)c2nn(Cc3ccccc3)c(=O)n12 71316286 LNPPTZZGGYMXNJ-UHFFFAOYSA-N 471.529 0.483 0 1 JCAF COc1cc(O)cc([C@H](OC)[C@@H](CO)Oc2c(OC)cc([C@@H](O)[C@H](O)CO)cc2OC)c1 205667306 AVZDBVOFKIRWEX-OTNPHJDUSA-N 454.472 0.932 0 1 JCAF Cc1cc(=Nc2ncc(-c3nc4ccncc4s3)c(=N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)[nH]2)cc[nH]1 473107738 KDAMRHXKXPPGQB-WTMJQUOKSA-N 465.539 0.954 0 1 JCAF C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(C(=O)[C@H]2CCOC2)C1 1772590081 LRDXLDYDJFBFCE-FYSMJZIKSA-N 480.573 0.742 0 1 JCAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CN(S(C)(=O)=O)C1)CC2 1772602142 HIFRDKVWSNAXFF-ZDUSSCGKSA-N 460.564 0.137 0 1 JCAF C=CCNC(=O)N[C@@H]1C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(C(=O)C2CC2)C1 25169663 PGCYPVKRUPMNCD-LSTHTHJFSA-N 466.542 0.545 0 1 JCAF biogenic Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](C/C=C/C(=O)O)C(=O)O)cc3)cnc2n1 27874691 ALEHWQGJHMSGMZ-CHWPNHQFSA-N 452.431 0.410 0 1 JCAF CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12[C@@H]1C(=O)N(C)C(=O)[C@@H]13 36384603 IOHWEINOTIQHHF-XTFGJOLRSA-N 483.477 0.179 0 1 JCAF CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1 42202245 OUDUEUZRZJNOKY-CAMMJAKZSA-N 494.346 0.403 0 1 JCAF CC(C)(C)OC(=O)NC[C@H](CONC(=O)OC(C)(C)C)OC(=O)CCNc1nc(N)nc(N)n1 58506769 OVGVAVPWCOTQCN-LLVKDONJSA-N 486.530 0.731 0 1 JCAF O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N(CCO[N+](=O)[O-])CCO[N+](=O)[O-])C(=O)N1 84710887 UFSIAJGUBRRIFP-UHFFFAOYSA-N 489.397 0.759 0 1 JCAF CN1CCN(C(=O)[C@H]2[C@H](CO)[C@H]3Cn4c(ccc(C5=CCCC5)c4=O)[C@@H]2N3S(C)(=O)=O)CC1 95878919 SYASCFNGQAUHIP-PBASOCQRSA-N 476.599 0.113 0 1 JCAF CCN1C[C@]2(COC)CC[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]2O 255235676 MODXUQZMEBLSJD-WIRSCEAYSA-N 467.603 0.271 0 1 JCAF COc1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2coc3cc(O)c(OC)cc3c2=O)cc1O 257534411 RQLOWOYMKFVTBB-LKZJFHPWSA-N 492.433 0.067 0 1 JCAF endogenous,in-man COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c2c(=O)cc(-c3ccccc3)oc12 2356569756 RFPZMLBYLHIANF-NXOMJONSSA-N 460.435 0.656 0 1 JCAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@H]5[C@@H]2OC)[C@@H]14 2356784403 OMAQTDSYZYAYSD-KFAWUGPMSA-N 493.597 0.960 0 1 JCAF Cc1nn([C@@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)cc1Cl 13144724 FTBJSGFGEYXEHS-CYBUAMNDSA-N 498.978 0.460 0 1 JCAF CC(C)(O)[C@H](COc1c2ccoc2cc2oc(=O)ccc12)OC(=O)C1(O)C[C@H](O)C(O)[C@@H](O)C1 14858424 WZEXHDQIQATNIX-YJDYDBDFSA-N 478.450 0.208 0 1 JCAF biogenic COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(N)cc4N)CC3)nc(N)c2cc1OC 28457651 KMDXXDKLPRONIB-UHFFFAOYSA-N 459.532 0.905 0 1 JCAF COc1cc2oc(-c3ccc(O)cc3)c(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c(O)c1OC 59768758 FFRYQAOUWMJQCX-VMFUPDAMSA-N 492.433 0.067 0 1 JCAF COc1cc2c(cc1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C[C@@H]1NCCc3cc(OC)c(O)c-2c31 95099661 PHJWMWWKWBKFQU-ZSBSPWPOSA-N 489.477 0.090 0 1 JCAF biogenic,in-vitro CNc1nc(Cl)nc2c1ncn2C[C@@H]1[C@H](COP(=O)(O)O)[C@@H]1COP(=O)(O)O 100892740 HXASCSAZFAJEGQ-RNLVFQAGSA-N 457.704 0.602 0 1 JCAF O=C1CN(C(=O)c2ccc(-c3cc(NC4CC4)n4ncc(/C=C5\NC(=O)NC5=O)c4n3)s2)CCN1 144876980 VTFWUEWPJBSBPS-AUWJEWJLSA-N 492.521 0.784 0 1 JCAF CC(C)OC(=O)[C@@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1 149193504 UAEMSXGJVQDRTG-LYJNPGQLSA-N 451.800 0.885 0 1 JCAF C[C@@]12CCC[C@@](C)(C(=O)O)[C@@H]1CC[C@]13C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](O)(CC[C@H]21)C3 169335058 NBRNBVSPGGPQRP-GHXSTRJMSA-N 484.586 0.784 0 1 JCAF C[C@@H](c1ccccc1)[C@@H]1C(=O)NC(=O)[C@@H]1CC[C@H](C(N)=O)[C@@H](CC[C@@H](CC(=O)O)C(N)=O)C(=O)O 194853863 JEGDRZUZCKRZFN-WCYBFTRBSA-N 489.525 0.618 0 1 JCAF COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@@H]1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O 253638322 KRUFFRNJLJGCTQ-ISSLHIBUSA-N 464.423 0.335 0 1 JCAF Cc1c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCOCC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857584861 OGZMNVSWRDIAFY-QGZVFWFLSA-N 465.514 0.618 0 1 JCAF COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3ccc(CO)cc3OC)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356332960 KUIBOIUNNNMZFP-MENZVKOBSA-N 492.477 0.345 0 1 JCAF CNC(=N)N1C=C[C@]2(CNCCO)C=C[C@@H]3[C@](O)(COC)C(C(=O)O)=C4C[C@H]5CC[C@H](C)[C@]43[C@]52C1 2356364943 BYHRHPCOMGGPRI-OYRGLWBHSA-N 486.613 0.919 0 1 JCAF CCCCCC=CC=CC(=O)N[C@H](C(=O)N[C@@H]1C[C@H](O)CCNC(=O)C=C[C@@H](C)NC1=O)[C@H](C)O 2356583968 OJDBZOSAZHSDPV-ZNOYZCKDSA-N 492.617 0.361 0 1 JCAF N=C(N)NCCC[C@@H](NS(=O)(=O)c1cccc2c1NCCC2)C(=O)N1CCC(CCO)CC1 27523706 WCTDDTRLXFWBRY-GOSISDBHSA-N 480.635 0.576 0 1 JCAF Cc1ccc(S(=O)(=O)/N=[S@@]2\O[C@H]3[C@@H]4OC(C)(C)O[C@]4(COS(N)(=O)=O)OC[C@H]3O2)cc1 28762951 CERIPEXKUMSSMX-DMMJRRLDSA-N 498.557 0.198 0 1 JCAF N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O 58582891 QUQWNLSXJHOAAX-UFYCRDLUSA-N 480.521 0.002 0 1 JCAF CCc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(OC)cc3)c2=O)cc1 100412255 FIIIITZGLKCLHY-UHFFFAOYSA-N 451.531 0.968 0 1 JCAF in-vitro CC(=O)O[C@H]1[C@H]2[C@H](C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]31C)OC(=O)[C@@H]2CN1CCNCC1 299887514 YZVKUOYOCCMLEN-YUYRSZHLSA-N 452.548 0.340 0 1 JCAF COc1c(O)cc2occ(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)c(=O)c2c1O 2356648374 YGSMFMGAQQQYBQ-AKCCXOFMSA-N 462.407 0.059 0 1 JCAF COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)CC2=O 2356755152 KPHSYVQPRXVMRG-DEHANLHWSA-N 462.451 0.589 0 1 JCAF CS(=O)(=O)N1CCN(C(=O)NC2CCCCC2)[C@H](C(=O)N[C@H](CC2CCCCC2)C(N)=O)C1 2356871185 XYFIXNUFXHFWPG-MOPGFXCFSA-N 485.651 0.915 0 1 JCAF COC(=O)[C@H]1CN(Cc2cn(CCOC(C)=O)nn2)CCS(=O)(=O)N1Cc1ccc(F)cc1 263590761 OJJBKBJBLJTQDR-LJQANCHMSA-N 483.522 0.170 0 3 JCAF O=S(=O)(O)OC[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@@H]1O 13340981 WOXRJKNGYKAHCY-UZLNXDTKSA-N 470.452 0.274 0 1 JCAF endogenous,in-man O=C1OCc2c1cc1ccc(O)c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1c2-c1ccc2c(c1)OCO2 14726736 TXLXNBLWYBIYQL-MBNVKOTGSA-N 498.440 0.790 0 1 JCAF Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCCCN(C)C)CC[C@@H]32)cc1 95885337 BMKDUNJCORBIBL-YUVXSKOASA-N 483.631 0.751 0 1 JCAF CC(=O)[C@](O)(C(=O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@](O)(C(C)=O)[C@@H](C)O 587836208 ZOOKJJNKCKCNGJ-VKSFNQNCSA-N 474.323 0.928 0 1 JCAF COc1ccc2ncc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 1772578078 XKOZNCORAUWIKR-VYDXJSESSA-N 481.513 0.191 0 1 JCAF Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)C/C=C\CNC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O 1772622700 SFZVGPLHSFUEQI-OAUUILOFSA-N 497.556 0.751 0 1 JCAF O=C(N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=CC(=O)N4CCOCC4)cc3C(=O)N2C1)c1ccncc1 2356309253 QQJXPOZMTAUFKP-GHTZIAJQSA-N 475.505 0.919 0 1 JCAF CC(=O)OC[C@H]1O[C@H](Oc2cccc(O)c2C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356448381 BSEQJUGTPXAVKX-FSZSSBBTSA-N 484.410 0.552 0 1 JCAF COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2coc3cc(O)c(OC)cc3c2=O)cc1O 2356648864 RQLOWOYMKFVTBB-GMISPTPDSA-N 492.433 0.067 0 1 JCAF CCN1C[C@@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@@]2(OCO[C@]25C[C@H](O)[C@H]2C[C@]3(O)[C@H]5[C@@H]2OC)[C@@H]14 2356713553 MGAIQHPJACUASC-HPJVNUCSSA-N 451.560 0.125 0 1 JCAF COc1ccc2c(c1OC)O[C@@H]1c3ccc(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC[C@H]21 2356775853 QNCUMYPRRWXUSM-ZMZJOUPWSA-N 476.434 0.585 0 1 JCAF CN(C)c1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1 2356827845 IQCIQXUPWSGPMG-LASHMREHSA-N 463.604 0.195 0 1 JCAF COC(=O)CC(C)(C)CC(=O)NC[C@@H]1O[C@H](CC(=O)N(C)Cc2ccccc2)[C@@H](O)[C@H]1O 2356843927 NQTGXXUXIJUJMF-XQTRSNPVSA-N 450.532 0.620 0 1 JCAF CC(=O)OCCSC[C@@H](COC(C)=O)O[C@@H](COC(C)=O)n1cnc2c(N)ncnc21 29571457 FVJNTKWVFVPBRS-CABCVRRESA-N 455.493 0.715 0 1 JCAF Nc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@H](CCCC(=O)O)C(=O)O)ccc43)cnc2n1 38138457 ATNULGRYPWLXEQ-CQSZACIVSA-N 480.485 0.585 0 1 JCAF O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NCCN1CCOCC1 40859841 CLLCIXIENOCZAA-MRXNPFEDSA-N 476.580 0.698 0 1 JCAF CCO[P@](=O)(OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl 49018716 DIKOPKXSDZXBDW-YBRVXVMOSA-N 482.641 0.993 0 1 JCAF Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1 95907951 RVDWTGCIOVVFDR-AQNXPRMDSA-N 477.587 0.346 0 1 JCAF Cn1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)n1 144347446 YUQQWAKBRAEWQZ-ROUUACIJSA-N 487.513 0.204 0 1 JCAF N[C@@H](CO)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1 1772632247 WWSXTSFFSSZGDH-IBGZPJMESA-N 476.555 0.525 0 1 JCAF COc1cc(O)c2oc(-c3ccccc3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(=O)c2c1OC 2356374834 HRAQSMATNYZAPG-WCDSQHRASA-N 476.434 0.362 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cccc(O)c2C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2356448382 BSEQJUGTPXAVKX-RMMBEPAUSA-N 484.410 0.552 0 1 JCAF COc1cc(C(=O)OC[C@H]2O[C@H](Oc3ccc(C(C)=O)cc3OC)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356636282 BJONPLWCFOWHSD-YBNCXLCVSA-N 478.450 0.655 0 1 JCAF O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1 95598775 MHKXRXCBLXIIHO-LJQANCHMSA-N 454.984 0.104 0 3 JCAF O=S(=O)(O)O[C@@H]1[C@@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@@H](CO)[C@@H](O)[C@H]1O 13340963 NSGOKDPIHZLAAL-JPDQSUBBSA-N 470.452 0.274 0 1 JCAF in-man CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O 13472257 ZYBMPHYTMWABDK-HOCLYGCPSA-N 482.486 0.019 0 1 JCAF COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)N1CCOCC1 25429164 BBHMEKULLNVULB-APWZRJJASA-N 475.546 0.009 0 1 JCAF biogenic CCS(=O)(=O)Nc1cccc([C@@H](N)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(F)(F)F)CC[C@H]23)c1 28255426 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COC(=O)c1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 2356760069 VSOYKTFLGCXYCG-YXZMJPADSA-N 468.411 0.545 0 1 JCAF Cc1sc2ncn(CC(=O)NCCN(C)C)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 2494413 SJZZXGNBSRIYKV-UHFFFAOYSA-N 455.606 0.865 0 3 JCAF Nc1nc(N)c2nc(CNc3ccc(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 1740233 SREXPGUXRRUIOZ-ZDUSSCGKSA-N 454.447 0.173 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc(O)c1O 14647215 PTQHEZAXSFLGFW-KBVUIQHTSA-N 464.379 0.109 0 1 JCAF biogenic CN(C(=O)CS(=O)(=O)N(C)C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979510 UAKGCWPAZQCGTD-OAHLLOKOSA-N 495.533 0.203 0 1 JCAF O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)[C@@H](O)O1 28530142 YPSFOQSJNMXHOO-OMBBDDRHSA-N 494.548 0.431 0 1 JCAF CC(=O)N[C@@H]1[C@@H](n2cc(-c3ccc(-c4ccccc4)cc3)nn2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO 44220613 GNNKZQNIUKSUIU-DGWCAWEPSA-N 494.504 0.739 0 1 JCAF CSc1nc(NCCC(C)C)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1 53683398 LCHGAOHLDYRACA-SDBHATRESA-N 463.453 0.735 0 1 JCAF in-vivo Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@H]32)c1 95884718 QENUMWMCMHNVCJ-TVFCKZIOSA-N 456.565 0.167 0 1 JCAF Cc1ccc(-n2c(SCC(=O)[C@H]3C(=O)NC(=O)N(C)[C@@H]3N)nnc2N2CCOCC2)cc1 206885025 OYVUTFOFISMUBN-CVEARBPZSA-N 459.532 0.156 0 1 JCAF Cn1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3cc4c(cc3CO)OCO4)c21 238765454 MNBXTLGGZVLCRP-LDBVRRDLSA-N 459.451 0.245 0 1 JCAF COC(=O)c1cc(Br)c2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2c1 587222040 XTSYYLXMDXCHMZ-UWVGGRQHSA-N 471.264 0.416 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cncc(C)c2[nH]1 587224852 NUCMRGWDSQVXRS-ZQIUZPCESA-N 459.551 0.759 0 1 JCAF CCN1C[C@@]2(CO)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@H](OC)[C@H]32)[C@]1(OC)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2OC 2356692522 ZSZBLSHAQNIIEE-DCFCURCVSA-N 481.630 0.925 0 1 JCAF 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476.507 0.979 0 1 JCAF CC(=O)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 238772408 VSTCVIKTKRJCOT-GJTVSEGESA-N 488.445 0.775 0 1 JCAF COc1cc([C@@H]2O[C@@H]3[C@H](O[C@@H]2CO)O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H]3O)ccc1O 2356417234 VQLLJHPLWCCOPM-FXABTGRZSA-N 462.451 0.522 0 1 JCAF O=C1C=C(CC[C@H]2CCC[C@H]3C(C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)=CCC[C@H]23)CO1 2356608229 IYBBMUKGQPWHAT-OYGYMUNISA-N 452.500 0.346 0 1 JCAF COc1cccc(NC(=O)N2CCN(C(=O)c3cnccn3)[C@H](C(=O)N[C@@H]3CCCNC3=O)C2)c1 25433968 GVJTYQIFOKWFTP-MJGOQNOKSA-N 481.513 0.239 0 1 JCAF biogenic Cc1cc(N)c(C(=O)CCc2ccc3c(c2)OCCO3)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 28390618 KPTNFLTZJSDNHO-PFKOEMKTSA-N 475.494 0.343 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc23)[C@H](O)[C@@H](O)[C@@H]1O 59727942 WXJZLIXXIFBNNP-CKSGFJDPSA-N 458.419 0.957 0 1 JCAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(OC)c3)oc2c1 84339026 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CCOCC[C@]1(Oc2ccc(Oc3ccc([C@H]4N=CNN4)cc3)cc2)C(=O)NC(=O)[C@@H](N)C1=O 141231580 YTQZUTBYXGOMDQ-GREBRCKQSA-N 467.482 0.711 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)cc3o2)cc(OC)c1O 238733145 MJMGQZTXKNKYCG-ZQUBBXCKSA-N 462.407 0.706 0 1 JCAF endogenous,in-man CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@H](O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@@H](O)[C@@]4(C)OC[C@@]23[C@@H]14 255204294 CTVFYIPSHBVBJG-MFLTUWGYSA-N 480.554 0.321 0 1 JCAF CN(CCNCc1cn(CCCn2nn[nH]c2=O)nn1)CCNc1ccnc2cc(Cl)ccc12 299854950 AQFCKNDLLLTDFF-UHFFFAOYSA-N 485.984 0.983 0 1 JCAF CSCC(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4ccc(F)c(Cl)c4)CN3C(=O)[C@H]21 2356311914 LBNJGFYNVFBLCT-SIUGBPQLSA-N 468.938 0.641 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356380952 WKDMJJFSCAZJHE-ZADIZFFCSA-N 478.450 0.368 0 1 JCAF COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356533890 CJHLOIVYCZZNBR-GMISPTPDSA-N 474.418 0.376 0 1 JCAF CC1=CCCC(CO)=C[C@H](O)[C@H]([C@H](CN2CCC[C@@H]2C(=O)O)C(=O)O)[C@H](OC(=O)[C@@H](C)CO)C1 2356875405 ZPXQSIREXUURDD-RFPBDILFSA-N 483.558 0.802 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](Oc2ccc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 13322020 HKUBLIRXXFRGKE-ABFUHCQTSA-N 460.435 0.848 0 1 JCAF endogenous,in-man COc1cc(O)c(C(=O)c2cc(O)cc(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](OC(C)=O)[C@@H]2O)c1 14639733 NIQGBYBENNVZGD-UMSONDCASA-N 450.396 0.432 0 1 JCAF biogenic CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)n(Cc2cnnn2CCCCOC(C)=O)c1=O 31896662 SYYDYBJDOSRRFB-WOJGMQOQSA-N 491.501 0.269 0 1 JCAF O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C/C[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)[C@@H](O)O1 36092955 GQQXKKFJUWJZOU-AKYYJMCISA-N 493.516 0.634 0 1 JCAF O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)coc2cc3c(c(O)c12)OCO3 59729000 SWSLNGRJTHYWLO-ACBPLDJCSA-N 460.391 0.073 0 1 JCAF COc1cc(N2CCNCC2)ccc1Nc1nc(N2CCNCC2)n2ccnc2c1C(N)=O 200841700 SCONSTNVKSMEGY-UHFFFAOYSA-N 451.535 0.400 0 1 JCAF 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CS(=O)(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 165852614 FCAHUITUOHKMRM-UHFFFAOYSA-N 461.525 0.756 0 1 JCAF COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1 169335136 FJDHNMFPDVREPH-UHFFFAOYSA-N 467.486 0.134 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)cc1O 257374817 ADVFPEKLSDNTRV-ZVTWKCCJSA-N 462.407 0.100 0 1 JCAF endogenous,in-man COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(OC)cc3o2)ccc1O 257452007 JCIFZANQIXZLGH-YHCGKGPRSA-N 476.434 0.403 0 1 JCAF endogenous,in-man C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O 299853098 FQYGGFDZJFIDPU-PHEYUCJMSA-N 464.511 0.497 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc(O)cc2[nH]1 587227287 WQJOSNLRDDOXMI-JCGVRSQUSA-N 460.535 0.762 0 1 JCAF C[C@@H](CO)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2 1857749829 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463.498 0.456 0 1 JCAF Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 254201003 SGIQWIIDVMJDOA-JAZQRGJZSA-N 492.326 0.668 0 1 JCAF CSc1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@@H]32)cc1 2356394716 GWTNHIKSIFSQRU-XCDZQEORSA-N 466.629 0.030 0 1 JCAF COc1cc([C@@H]2[C@H]3C(=O)[C@@]4(O)OC[C@H]2[C@H]4C=C3[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O 2356607597 MZBGBHVFCYCYLX-OVRVRIIWSA-N 482.441 0.991 0 1 JCAF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C=C2O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O 2356847820 OZSGQVIRSHMMEC-RNUSYGIZSA-N 464.423 0.751 0 1 JCAF N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F 40862730 LCEMJCJEGFIQEC-AUUYWEPGSA-N 497.499 0.914 0 1 JCAF CCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@H]1CCNC1=O 72179032 UJJPFZBSSZPLOA-QYZOEREBSA-N 462.547 0.591 0 1 JCAF COc1cc2nc(NCC(C)(C)CNC(=O)C(N)=O)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82119554 YOWPGVPQOKHMDF-CQSZACIVSA-N 487.561 0.767 0 1 JCAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1 95887237 BTHNBOLPOQRYCE-BAMDZGJYSA-N 495.642 0.977 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]4O)cc3o2)cc1 238758549 PHHUKAWWGOZQSD-XJUGCWAMSA-N 488.445 0.924 0 1 JCAF O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@H](O)Cc1ccccn1 653725568 MUJZWHPYFKXNPL-JRJVTICQSA-N 467.917 0.777 0 1 JCAF C[C@@H]1C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCCOCCOCCN[C@@H](C2CC2)C(=O)N1C 1772629354 CLSLWVCPUUPHNU-CZAAIQMYSA-N 478.565 0.231 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356498240 NNPNGGZYCSGJIQ-KHOWPEFISA-N 492.433 0.067 0 1 JCAF CC=C1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]23)Nc1c(O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cccc14 2356567570 ZSXWWLROIRICMW-HBRJWTNUSA-N 470.522 0.649 0 1 JCAF CC(C)=CCc1cc([C@H](O)C(=O)O)c(CC=C(C)C)c(O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356680139 WWPFPQZQPCDPTQ-IMDNIBDASA-N 482.526 0.706 0 1 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Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C 61946418 WNTBCENRUQELLA-KHYOSLBOSA-N 498.606 0.728 0 3 JCAF O=C(O)CCCC(=O)N1CCN(C(=O)C2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O 25430378 VBRSWMDVAWHMQY-IAGOWNOFSA-N 450.536 0.256 0 1 JCAF biogenic COC1=C(O)C2=C(O)C=C(c3ccc(OC)cc3)OC2=C[C@H]1O[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O 28526766 KRUFFRNJLJGCTQ-LRIIOLCVSA-N 464.423 0.335 0 1 JCAF OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O 28572576 UKAHIECRXIBHHP-PFKOEMKTSA-N 457.479 0.903 0 1 JCAF CCOC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 28817673 AFCSGZQBWPLSJY-WVSUBDOOSA-N 487.517 0.545 0 1 JCAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)nc21 96930193 RTOQIVZKRLNFIE-UHFFFAOYSA-N 474.445 0.727 0 1 JCAF CC(C)=CCC[C@@H](C)CCO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 169337075 FOVRPIIDNFSPGB-YUDUXTHKSA-N 478.368 0.810 0 1 JCAF COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356308091 PJAUEKWZQWLQSU-NDPBBTQBSA-N 478.406 0.084 0 1 JCAF CC(=O)O[C@H](CC(=O)[C@H](C)CCC=C(C)C)C(C)=CCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO 2356751090 SNXUZSSJIJDDDP-AEHYGQNKSA-N 460.564 0.659 0 1 JCAF CS(=O)(=O)N1CCN(C(=O)NC2CCCCC2)[C@@H](C(=O)N[C@H](CC2CCCCC2)C(N)=O)C1 2356871186 XYFIXNUFXHFWPG-RTBURBONSA-N 485.651 0.915 0 1 JCAF COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNS(=O)(=O)c3ccc(C)cc3)[C@@H](O)[C@H]2O)cc1 8643437 INHAWLMQAYJRJE-YUVXSKOASA-N 464.540 0.478 0 1 JCAF biogenic CC(C)(N)C(=O)N[C@H](COCC1CCCCC1)c1nnnn1CCOC(=O)NCCCCO 29041221 KECTTWCZBOAQLK-QGZVFWFLSA-N 469.587 0.663 0 1 JCAF CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=O)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 43017924 KUPFYXAEVCLKJD-UQVNRYHBSA-N 468.411 0.667 0 1 JCAF CN[C@@H](C)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21 64754793 CUIUOWXBMOEDGZ-LDTOTXGLSA-N 458.559 0.827 0 1 JCAF COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](O)C3)c2c1 95555763 JSYFJFPXKDQANW-QUCCMNQESA-N 480.525 0.356 0 1 JCAF CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1 95887769 QICYWJCDSALLPT-NXWNEQKCSA-N 490.557 0.721 0 1 JCAF O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(C(F)(F)F)cn12 96175384 TXXJMDCSAIEKEQ-LHKMKVQPSA-N 489.834 0.731 0 1 JCAF C[C@H](SC[C@@H]1NC(=O)[C@@H]2[C@H](N1)SC[C@H]2c1ccccc1)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O 618015675 RDBCGPQYXZUFKZ-FRIAEVHDSA-N 490.607 0.862 0 1 JCAF COc1cc2c(cc1O)C[C@@H]1NCCc3cc(OC)c(O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)c-2c31 2356294909 SEAZDPLSWCQFAU-BXYVNLKYSA-N 489.477 0.090 0 1 JCAF COc1cc([C@@H]2[C@@H]3CO[C@]4(O)C(=O)[C@@H]5C=C([C@@H]6Oc7cc(O)cc(O)c7C(=O)[C@@H]6O)[C@@]25[C@@H]34)ccc1O 2356349350 CZJLVYONBLXFDI-DFPZQXMLSA-N 494.452 0.991 0 1 JCAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](O)[C@]1(O)C(C)(C)C[C@H](O)[C@@H](O)[C@]21C 2356587548 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Cn1c(-c2cn([C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1 103258472 OCCILNNHXHRPRL-OTVISBKVSA-N 496.455 0.611 0 1 JCAF CN1C(N)=N[C@@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COC[C@H]2S1(=O)=O 169335896 IQUBPELHSBAKON-RDTXWAMCSA-N 470.433 0.990 0 1 JCAF CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](O)[C@H]24 255272413 UYLHWZRMCFINCY-DIZROUMASA-N 465.587 0.637 0 1 JCAF CC(=O)OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2=C2C=C[C](O)C=C2)[C@@H](O)[C@H](O)[C@H]1O 2356315447 ZYNIDJCXCFHIGM-HVJVJISESA-N 475.426 0.503 0 1 JCAF C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]43C)[C@@H]1CCC2=O 2356344211 BRPLOVMHAFXVOQ-XWSUTVHSSA-N 482.570 0.846 0 1 JCAF COc1cc(CCc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc2c1OCO2 2356400483 ALXPWAVIVXJITB-IBSIGNDISA-N 494.493 0.405 0 1 JCAF COc1c(O)c2c(c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c1OC)O[C@H](c1ccc(O)cc1)CC2=O 2356441203 JNMICFXHQJVPJN-ADTWQOOASA-N 478.450 0.336 0 1 JCAF NC(=O)C1CCN(C(=O)[C@@H]2C[C@H](O)[C@H](O)[C@H]3N=C(Nc4ccc(-n5cccn5)cc4)S[C@H]23)CC1 2356815161 CPGHHZCMYCQGIE-UJMXGEILSA-N 484.582 0.590 0 1 JCAF COC(=O)C1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccccn3)N2C)CC1 2356820838 FOVQEZZQVSTDOH-SJBKTWHCSA-N 457.575 0.647 0 1 JCAF OC[C@H]1O[C@@H](n2c(N3CCOCC3)nc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13607497 TXTYWTBDOGCELE-WVSUBDOOSA-N 459.528 0.567 0 1 JCAF NC(=O)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 15957203 KLWBFPKFLJJMDB-QZTJIDSGSA-N 467.482 0.492 0 1 JCAF biogenic CC(=O)OCCSC[C@H](COC(C)=O)O[C@H](COC(C)=O)n1cnc2c(N)ncnc21 29571465 FVJNTKWVFVPBRS-LSDHHAIUSA-N 455.493 0.715 0 1 JCAF COc1c2ccoc2cc2oc(=O)c(C[C@H](O)C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12 35075579 WDDNGOYKRPGWQA-NRAANYADSA-N 480.466 0.046 0 1 JCAF N=C(N)c1ccc(CNC(=O)[C@@H]2CSCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1 36107675 CVXTYANSLXWBAU-MSOLQXFVSA-N 476.603 0.897 0 1 JCAF Nc1nc(=O)n([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C=C2F)cc1F 40496462 PROAGFUPQSQUOK-VHWMUFPASA-N 485.122 0.059 0 1 JCAF CC(=O)OC[C@@H]1O[C@H](Oc2ccc([C@H]3CC(=O)c4ccc(O)cc4O3)cc2)[C@@H](O)[C@H](O)[C@H]1O 257435898 HKUBLIRXXFRGKE-RGSFXNQGSA-N 460.435 0.848 0 1 JCAF endogenous,in-man COC[C@@H](C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2[C@H]3CCC[C@@H]2C(=O)OC[C@H](CO)COC3=O)C1 261097199 FQDRTTRJMQIQNG-VXDHNCIRSA-N 483.558 0.464 0 1 JCAF C[C@H](SC[C@@H]1NC(=O)[C@@H]2[C@@H](N1)SC[C@H]2c1ccccc1)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O 618015677 RDBCGPQYXZUFKZ-LVHQOGBASA-N 490.607 0.862 0 1 JCAF COc1cc([C@@H]2[C@H]3C(=O)[C@@]4(O)OC[C@H]2[C@H]4C=C3[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)ccc1O 2356607595 MZBGBHVFCYCYLX-FEPJYYQPSA-N 482.441 0.991 0 1 JCAF COc1cc2c(c(O)c1OC)C(=O)C[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc1)O2 2356754801 MHSKJIBCGCAGQG-NTEPIENVSA-N 478.450 0.295 0 1 JCAF CC(C)[C@H](NC(=O)c1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)O)C(C)C 2356797293 NTUSWXVZUSXXFT-SQNIBIBYSA-N 492.577 0.120 0 1 JCAF COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(CCCO)cc2OC)ccc1OC(CO)CO 49071269 IXRLOIQOINZSOU-DHIUTWEWSA-N 482.526 0.843 0 1 JCAF biogenic COCC(=O)N1[C@H](C(=O)N2CCN(C)CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21 95879211 VRSJWTIWVRATQG-JVODISISSA-N 484.597 0.716 0 1 JCAF O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 95905915 GSQYQSMPSCYPFS-QXAKKESOSA-N 475.995 0.365 0 1 JCAF CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)C(=O)N[C@@H](C)C(=O)O 96272339 FJXSRAHXZATELV-NJZAAPMLSA-N 482.921 0.543 0 1 JCAF Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncnc2)n1 113240826 CHTITNVWKXULAJ-UHFFFAOYSA-N 456.536 0.435 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2c(Cl)ncnc2[nH]1 587222838 JFMODUBGGQLLGW-GYSYKLTISA-N 480.957 0.499 0 1 JCAF Nc1ncnc2c1c(Sc1ccc3c(c1)CCC3)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1 1857607608 RJMHDSDUKCLGLF-SOUVJXGZSA-N 478.556 0.917 0 1 JCAF COc1cc(C(=O)OC[C@H]2O[C@H](Oc3cc(O)c(OC)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 2356700109 WCXHEUMNHRAWIJ-CMXRIWHBSA-N 482.438 0.167 0 1 JCAF CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(=O)c3ccccc3OC(C)=O)CS(=O)(=O)[C@@H]12 27898274 DFCYOIXYVVQHDD-HKUYNNGSSA-N 495.506 0.976 0 1 JCAF CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cccc12 40563862 ZGRFZJIZQMHGFV-LUGTWXOSSA-N 495.642 0.504 0 1 JCAF CC(=O)N[C@@H](COP(=O)(O)O)CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12 98209382 FDBFLFSQEGXOJR-APWZRJJASA-N 452.448 0.905 0 1 JCAF in-vitro COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c(=O)c2O)cc2c1OCO2 142907874 FHBQRFOFZLGUSR-WCTCFVGCSA-N 490.417 0.082 0 1 JCAF COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 238745377 OVZNTQPOKHRJIN-IEGOIBIVSA-N 462.451 0.939 0 1 JCAF CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)[C@H](O)[C@@H](OC(C)=O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O 255230081 LXIWLIRNRFFNMR-PQNZVRLMSA-N 484.586 0.671 0 1 JCAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587227627 QVTMOSWUFUWWNA-UHFFFAOYSA-N 494.552 0.856 0 1 JCAF O=C(O)C1=NN(c2ccc(F)cc2)C=C[C@@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963226987 ZKLSQERINKLYEZ-PONJGIIJSA-N 450.430 0.977 0 1 JCAF COc1cc2oc(C)cc(=O)c2c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OCC=C(C)C 2356450940 ODSYXXQLLPYTFR-SUQDKLLUSA-N 452.456 0.634 0 1 JCAF COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 2356609831 ABBBCMOBLBDQFK-BLYQPYLMSA-N 492.521 0.656 0 1 JCAF COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](OC)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(OC)c3)oc2c1 2356629979 XFRSZOPYRXTNBT-ASXKRPDZSA-N 492.433 0.679 0 1 JCAF CC1(C)CC[C@@H](O)[C@@]2(C)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](O)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 2356630679 ZQDCCEOTGNGKDP-FEEUEBCHSA-N 484.630 0.938 0 1 JCAF COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 8599151 QMSPDWBDQAZVBL-UHFFFAOYSA-N 460.512 0.813 0 3 JCAF CCCCN1C(=O)[C@@H](CC(=O)NCCN2CCOCC2)CC(C(=O)N2CCOCC2)=C1C 61921977 MTJSQUDKZNUMNT-LJQANCHMSA-N 450.580 0.606 0 3 JCAF COc1ccc(-c2cc(=O)c3c(OC)c(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 59761190 CNTOEGQIGIWTMD-WORYTRMDSA-N 476.434 0.362 0 1 JCAF COc1c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O 59767991 FQKGNOGAGLOTLV-MIMWQVSNSA-N 462.407 0.059 0 1 JCAF COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccccc2OC)O1 95886341 PBZVKVDKEZDOLV-HNAWSFBYSA-N 451.520 0.989 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc3o2)cc1O 100825681 ADVFPEKLSDNTRV-CBJWALPMSA-N 462.407 0.100 0 1 JCAF endogenous,in-man CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4c(O)nc(O)nc4[nH]3)cccc12 586934255 DNUHPDOEWSKWHR-LBPRGKRZSA-N 471.499 0.878 0 1 JCAF N[C@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 587219884 PODDYNBQOBWRPZ-BDAKNGLRSA-N 457.237 0.328 0 1 JCAF Cc1c([C@@H](O)CN2CC[C@@H]3CN(C(=O)c4ccc(-n5cnnn5)nc4)C[C@H]32)ccc2c1COC2=O 1772575240 NTYHUFAXUNPLOP-HBGVWJBISA-N 475.509 0.916 0 1 JCAF COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356684580 SCPZMKULCXXVIN-NXYNNRPJSA-N 492.433 0.067 0 1 JCAF CCC(=O)O[C@@H]1[C@@H](OC(C)=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 8829490 JJRZRLHOOJBTFY-PPGZELOSSA-N 484.586 0.671 0 3 JCAF CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cccc2nsnc12 9692576 RSOFKRVWYJQRTR-UHFFFAOYSA-N 469.570 0.318 0 3 JCAF CCCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 27618964 SEQUMGVLXQFVAS-URQYDQELSA-N 452.537 0.338 0 1 JCAF COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)NCC(=O)O)c1Br 29400456 HYTDLSONLNVXKF-UHFFFAOYSA-N 454.281 0.973 0 1 JCAF COc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCOCC4)CC[C@H]32)c1 95884998 MFNXNIDAQJZFHL-DWIQEWEKSA-N 484.571 0.242 0 1 JCAF CCOC(=O)[C@H]1O[C@@H](Oc2ccc3c(=O)cc(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O 238750521 NPECUJYKTQHRAW-VLXBDIDVSA-N 474.418 0.621 0 1 JCAF COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356336183 HVZUFDAWJOXFQU-KOVVAJLHSA-N 460.391 0.445 0 1 JCAF CCN1C[C@H]2CC[C@H](OC)[C@@]34[C@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@H]2OC)[C@@H]14 2356784406 OMAQTDSYZYAYSD-YBIXSYQFSA-N 493.597 0.960 0 1 JCAF O=C(N[C@@H]1C[C@H]2C(=O)NC[C@H](CCC(=O)N3CCN(C4=CC=C[CH]N4)CC3)N2C1)c1cccc(F)c1 2356839116 XMQGQGMVUYQLJI-FSSWDIPSSA-N 495.579 0.584 0 1 JCAF CNc1nc(SC)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1 38156759 LNUFPAGVJSFPHP-GJMOJQLCSA-N 471.325 0.465 0 1 JCAF Cc1nc(N[C@H]2CCc3ccccc32)nc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1 114584030 VUSJOHVZRLQXCA-LBWNCTQTSA-N 450.521 0.022 0 1 JCAF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)CC2=O 238745608 KPHSYVQPRXVMRG-MBTNQKKPSA-N 462.451 0.589 0 1 JCAF COC(=O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(OC)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 238772992 NCDRCVIENURMRZ-VZWAGXQNSA-N 474.418 0.534 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3o2)ccc1O 257452006 JCIFZANQIXZLGH-UFWSDVQLSA-N 476.434 0.403 0 1 JCAF endogenous,in-man CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2nc(Cl)c[nH]c-2n1 587226444 TXYJWLGXHVNXAA-SUNKGSAMSA-N 480.957 0.451 0 1 JCAF Cn1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@@H](O)[C@H]2O)c2ccccc21 12405767 XQNDDBAFHMWJGC-CMCWBKRRSA-N 477.525 0.870 0 1 JCAF CCCCNC(=S)OC[C@H]1O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O 27618970 SEQUMGVLXQFVAS-OZIGCIBSSA-N 452.537 0.338 0 1 JCAF CCONC(=O)CC(=O)N[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 27872947 CEJBBBXVHLOHSS-CZAAIQMYSA-N 499.568 0.026 0 1 JCAF 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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1-c1ccc(C(F)(F)F)cc1 36350181 KCWQZALHXQHMOQ-AGIUHOORSA-N 452.278 0.980 0 1 JCAF NCCCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1 36376846 KYHLOEGBLGXRBN-TUFLPTIASA-N 458.559 0.566 0 1 JCAF COC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1)C(=O)OC 40423590 RDANSEYYLHZNAT-AOEIMKSNSA-N 480.470 0.288 0 1 JCAF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O 59766431 YIPNLIAJDSNFQM-BYAGKHBMSA-N 478.406 0.412 0 1 JCAF CC[C@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)COC(C)=O)CC3 82201519 BPLAMVDCLCFEBD-MRXNPFEDSA-N 487.557 0.981 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)c3o2)cc1 238774200 ZMYPSKWZWWORAM-XDNQMCPQSA-N 476.390 0.151 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O 2356330565 SXRQQDRJURAABF-PWVUHJLOSA-N 476.434 0.403 0 1 JCAF 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CCC/C=C1/OC(=O)c2c(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)cccc21 14917036 CCRZCLUIQCKUKD-WSVLHMBXSA-N 452.412 0.202 0 1 JCAF endogenous,in-man COc1c(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 59761749 LNOHXHDWGCMVCO-JMSVCZPOSA-N 460.391 0.445 0 1 JCAF CS(=O)(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1 95880163 URYZVEYNMAPBNE-MJUUVYJYSA-N 477.583 0.588 0 1 JCAF COC[C@]12CC[C@H](O)[C@]34[C@H](N(C)C1)[C@](O)([C@@H](OC)[C@H]23)[C@@]1(OC)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 95910381 PUDBIEFREFWELN-FQCWPTJPSA-N 495.613 0.452 0 1 JCAF biogenic,in-vitro C[C@H](O)[C@@H](NC(=O)c1ccc(N2CCCN(C(=O)CCC(=O)c3ccccc3)CC2)nc1)C(N)=O 96913869 ISSAMKXEUIEXDE-GAJHUEQPSA-N 481.553 0.748 0 1 JCAF COc1ccc([C@@H]2c3cc(O)c(OC)cc3C[C@H](CO)[C@@H]2CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc1O 2356520437 MZNYSUAHCQZTCI-UKOGZSCVSA-N 492.521 0.483 0 1 JCAF 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488.629 0.901 0 1 JCAF biogenic CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@H]1O 59730067 DRNKLAZUHQQSNP-OKKOYFSCSA-N 458.419 0.915 0 1 JCAF CC(=O)c1c(O)cc(O)c([C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccccc2)c1O 95919136 PQJMXPLWFWXATQ-CIYYKTPYSA-N 460.435 0.785 0 1 JCAF biogenic,in-vitro CCCn1c(=O)c2[nH]c(-c3cnn(CC#CCN4CCN(C)CC4)c3)nc2n(CCC)c1=O 115151327 HPOXLDHANCYLJD-UHFFFAOYSA-N 452.563 0.821 0 1 JCAF CCOC(=O)N1CCN(C(=O)[C@H](CC(N)=O)NC(=O)c2cc(OC)c3ccccc3n2)CC1 143119181 PRQAGFKRCMJZTA-KRWDZBQOSA-N 457.487 0.518 0 1 JCAF Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c(CN3CCN(C(=O)[C@H](C)O)CC3)csc12 205715040 QVYPYOVXCSHCCB-HNNXBMFYSA-N 498.613 0.901 0 1 JCAF COc1cc(CCCO)cc(O[C@H](CO)[C@H](O)c2cc(OC)c(OC(CO)CO)c(OC)c2)c1 238733151 IPDMGDRRJGREAO-DHIUTWEWSA-N 482.526 0.843 0 1 JCAF C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](C)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)(C)O 238743948 QBTBRUNHKDMUKA-WYSXDBPOSA-N 462.580 0.704 0 1 JCAF 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CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3C[C@H](NCc4cn(C)c5ccccc45)CN23)CC1 2356861685 ULWGVWJNNXDCFJ-MIZPHKNDSA-N 452.603 0.763 0 1 JCAF CN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)NC1=O 26252993 SNNXINXTVBZGKR-IPMKNSEASA-N 496.524 0.112 0 1 JCAF CO[C@@H](C(=O)N[C@@H]1CC[C@@H](OC(=O)C2CCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C 27193837 FCNGOLFXBBPCCC-XLANYKRQSA-N 484.590 0.183 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O)c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1 59737288 ROLSKYQOJWBOTN-LVHPXNGFSA-N 476.434 0.362 0 1 JCAF COc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(OC)c(OC)cc3o2)cc1 59737306 KOGPJTPYKUFLQN-HCKMINRYSA-N 490.461 0.665 0 1 JCAF COC(=O)C[C@]1(O)[C@H](/C=C/c2ccccc2)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@H]1C(=O)OC 254141605 CUDIUPXQNWSEJI-LZAUZDBPSA-N 462.451 0.561 0 1 JCAF COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257551596 UCMPMVZIJFSAEQ-GSNCRSPSSA-N 462.407 0.059 0 1 JCAF endogenous,in-man Nc1ncnc2c1c(Sc1ccc3ccccc3n1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1 1857600799 WVUNRODDDSHPRF-GZBFAFLISA-N 489.539 0.976 0 1 JCAF COc1cc([C@@H]2Oc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C=C2O)cc(OC)c1O 2356816279 CZOVIHMVSVXINA-MIFVUEQCSA-N 494.449 0.326 0 1 JCAF CN1[C@H]2CCN(CC(C)(C)C)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCN(C2=CC=C[CH]N2)CC1 2356829844 ZRCVPAZGRKBBPF-ZRCGQRJVSA-N 457.643 0.993 0 1 JCAF CSc1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1 2356849404 PVZVBIPVJWDETK-UURKPOQGSA-N 466.629 0.851 0 1 JCAF CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@H]2[C@H](O)[C@H]1[C@]4(O)C[C@H]2OC 263591829 DQEABNIOXCZHOW-VFTYWRFDSA-N 467.603 0.127 0 3 JCAF CC(=O)OC[C@H]1O[C@@H](On2ccccc2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 6018663 OYGSCZAWFQDNRI-IQRFUGTFSA-N 457.457 0.729 0 1 JCAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[C@]31C 15957435 XIRHHGLOIQTKFM-FSDNFJNKSA-N 458.471 0.551 0 1 JCAF biogenic CC(=O)OC[C@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 28760591 QICKATGJOHHZMK-LTFPLMDUSA-N 467.427 0.880 0 1 JCAF O=S(=O)(c1ccccc1)c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 29402374 ZDGAMFPCQKOHBT-DZIWXPPMSA-N 475.527 0.625 0 1 JCAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc(OC)c1O 86009349 MJMGQZTXKNKYCG-FDPJSWGOSA-N 462.407 0.706 0 1 JCAF in-man 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]6OC(C)=O)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 101449875 TUFFXFNBZVRWRL-GCYYKLKVSA-N 495.613 0.188 0 1 JCAF C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@H]1CCN(S(C)(=O)=O)C1)CC2 1772599023 BAYPUQLIAYEWSL-DZGCQCFKSA-N 460.564 0.137 0 1 JCAF COc1ccc([C@@H](CNC(=O)C=Cc2ccccc2)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356416625 ZWNXGPYGBYQKIY-UELWMSMESA-N 459.495 0.382 0 1 JCAF COc1ccc(C2C3(CO)C4NC5C2(CO)C2NC3C4(CO)C(c3ccc(OC)cc3)C52CO)cc1 13802247 AUKVOLYSEBFYHJ-UHFFFAOYSA-N 494.588 0.208 0 1 JCAF CCCCC[C@H](C[C@@H](O)CCc1ccc(O)c(OC)c1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 15257000 IJSYHUFAWPXPKA-SDGICHFJSA-N 458.548 0.850 0 1 JCAF endogenous,in-man CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN1C(=O)CCCC1=O 26831342 IWMMODMLUXQEOD-PFRQMTDMSA-N 474.539 0.273 0 1 JCAF C=C1C(CSc2nnnn2C)=C(C(=O)O)N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S1(=O)=O 27980082 ASLOPDAMIVLWFQ-DEBLGDTFSA-N 469.501 0.019 0 1 JCAF CC(=O)N1CCN(C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3ccccc23)CC1 28643105 OONCKOUQADMBGO-IBGZPJMESA-N 474.587 0.441 0 1 JCAF COc1ccc([C@@H]2CC(=O)c3c(OC)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O 169636507 PKYDZNNHKUQLGS-MBTNQKKPSA-N 478.450 0.295 0 1 JCAF CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cccc(O)c2[nH]1 587220793 DNLZWUYHIFHRDF-XNJGSVPQSA-N 460.535 0.762 0 1 JCAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)C[C@H]3CO2)ccc2c1COC2=O 1772624621 YPUSXXSDSCDEJP-UWJYYQICSA-N 475.509 0.863 0 1 JCAF CCC=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]12)c1csc(=N)[nH]1 2356426715 HJJRIJDTIPFROI-YGRLFVJLSA-N 453.502 0.597 0 1 JCAF COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356536525 MQVRGDZCYDEQML-DAIWTFCYSA-N 462.407 0.059 0 1 JCAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@H](O)[C@@H]2O1)N1CCS(=O)(=O)CC1 2356601303 RFOADCMLJDPPGW-LFWUDYNKSA-N 458.964 0.363 0 1 JCAF O=C(Nc1ccsc1)N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(C4=CC=C[CH]N4)CC3)N2C1 2356826690 AZQUFMDNKDFHJC-AQNXPRMDSA-N 498.633 0.898 0 1 JCAF CN(C)S(=O)(=O)N(C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 3842369 MCDBKPBDTVBVTL-AWEZNQCLSA-N 453.496 0.591 0 1 JCAF O[C@@H]1[C@@H](COC(=S)NC2CCC2)O[C@H](n2cnc3c(N[C@H]4CCOC4)ncnc32)[C@@H]1O 27625554 MSLJQVMLYRRSTP-OZIGCIBSSA-N 450.521 0.090 0 1 JCAF Nc1nc(OCCc2c[nH]c3ccc(Cl)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 28635246 RBLGZQGAVZQMSY-NVQRDWNXSA-N 460.878 0.776 0 1 JCAF in-vivo O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C/C[C@H](NC(=O)c4cccc(Cl)c4)C(=O)N32)[C@H](O)O1 36092954 CPCMFDHSADMUTF-GEBQRKFJSA-N 477.901 0.135 0 1 JCAF COc1c(C)c2c(c(O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)c1C/C=C(/C)CCC(=O)O)C(=O)OC2 85601344 BYFGTSAYQQIUCN-CPJPNEKYSA-N 496.465 0.299 0 1 JCAF in-man O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2)O1)N1CCOCC1 95886868 YFWNIBNJEZCLCG-LCLWPZTBSA-N 454.545 0.234 0 1 JCAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(Br)cc1 169320822 BPABLZCEPTUPRF-YNEHKIRRSA-N 463.177 0.724 0 1 JCAF CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NCCc2ccc(C(=O)N(C)C)cc21 962922212 IRRJOLMUWMBOMN-LDVJMBRRSA-N 492.525 0.933 0 1 JCAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@@](C)(O)C[C@@H]2OC(=O)C(C)=CCO)OC1=O 2356678729 QZSKQGHLNILVQX-HAFPXEGZSA-N 452.456 0.550 0 1 JCAF COc1cc(OC)c2c(O[C@H]3O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]3O)c3c(cc2c1)C(=O)[C@@H](C)OC3 2356700124 XFGOAHCVYXKTAC-SKHUNJFZSA-N 464.467 0.791 0 1 JCAF Cc1ccc(Cn2cc(CN3C[C@@H](N4CCN(CCN(C)C)CC4)CS3(=O)=O)nn2)cc1 95605150 JSLUKYWZPUHDPN-JOCHJYFZSA-N 461.636 0.328 0 3 JCAF COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1O 14813789 XCKMDTYMOHXUHG-QWPXSNKBSA-N 476.390 0.151 0 1 JCAF endogenous,in-man CCCC(=O)c1c(NO[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nc(OC)n(C)c1=O 17195009 MIWILUDNKQJDRY-FORWCCJISA-N 499.473 0.267 0 1 JCAF COc1ccccc1CC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)Cc4cccs4)[C@@H]3C(=O)N2C1 25175334 HJXUBXUJBFVIEA-UYCVCSCRSA-N 496.589 0.727 0 1 JCAF biogenic COC(=O)CNC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 28523180 NCONGNAGDCJZBW-ACRUOGEOSA-N 495.532 0.388 0 1 JCAF NS(=O)(=O)c1ccc(C(=O)OC/C=C\COC(=O)c2ccc(S(N)(=O)=O)cc2)cc1 28564372 VFHQMQJFMBSJDZ-UPHRSURJSA-N 454.482 0.551 0 1 JCAF O=C(N[C@@H]1[C@H](SC2CCCCC2)O[C@@H](CO)[C@H](O)[C@H]1O)[C@@H]1COC(c2cccc(F)c2)=N1 28826574 RNGOHNDBGLSAEQ-LXYCOOOUSA-N 468.547 0.961 0 1 JCAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OC(=O)c2ccccc2)[C@H](O)[C@@H]1O 33789694 PTJTVELTWZMHPG-QOFRNUMZSA-N 451.332 0.002 0 1 JCAF biogenic COc1c(O)cc([C@H]2CCc3ccc(O)cc3O2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 33833656 IJMWYFHXJWRHQH-QHMWIQTFSA-N 450.440 0.351 0 1 JCAF biogenic,in-vitro CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C 100604038 HNZQLBJQDFAIKL-GOSISDBHSA-N 494.504 0.422 0 1 JCAF CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 169320020 DAOJZAXLOKDWKQ-CYBMUJFWSA-N 469.462 0.660 0 1 JCAF Cc1c([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)cn4)C[C@H]3CO2)ccc(F)c1C#N 217648376 YVSAVQPOWYNDSF-JXFKEZNVSA-N 463.477 0.598 0 1 JCAF CN1C[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H]2NC(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 618016752 VVPXVDNMWRCIAH-YESZJQIVSA-N 477.930 0.981 0 1 JCAF [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CN2)c1C 1772577081 PHDDRBYDWKGIMH-VQIMIIECSA-N 462.493 0.850 0 1 JCAF O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N1CCN(c2ccccc2)CC1)c1ccc2nc[nH]c2c1 2356299152 ZRZNYSJWAXTWFB-WBADGQHESA-N 451.527 0.604 0 1 JCAF CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)O[C@@H](C)[C@H]1O 2356429127 KXRUSXDZSICXOM-YKPFNBMZSA-N 476.434 0.903 0 1 JCAF COC(=O)N1c2c(OC)cccc2[C@]23CCN4C(=O)C=C[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@@H]43 2356434357 OMLGWPFZAAVCBS-YQNFLSFGSA-N 470.478 0.488 0 1 JCAF C[C@@H]1O[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2cc(O)ccc2O)[C@H](O)[C@@H](O)[C@H]1O 2356618776 HJKADAQFQPEFAK-SESZDMMKSA-N 450.396 0.038 0 1 JCAF C[C@H]1[C@H]2C[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@]23O[C@@]12CC[C@H]1C[C@@]2(C[C@@H]3O)C[C@@]1(C)O 2356627460 KAJCSJKPPLRWPG-OPKFPNFUSA-N 498.613 0.067 0 1 JCAF COc1ccc(-c2coc3c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)ccc3c2=O)cc1 2356630282 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