smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1nc(OCC2CC2)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)S3)c2n1 17984 NVPMZVUNJLJNNH-UTLUCORTSA-N 337.405 0.555 0 1 ECAF O[C@H]1[C@H](n2cnc3ccccc32)[C@H]2OC[C@@H](O2)[C@@H]1NC1CCOCC1 2356297545 WARGEXYHLWUVLG-ICUGJSFKSA-N 345.399 0.831 0 1 ECAF CCCn1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)CCN2 82204805 ZXJYZWPJEFRHMI-UHFFFAOYSA-N 343.387 0.812 0 1 ECAF NC(=O)c1cc[n+](CCCN2C=CC(=CN=O)C=C2)cc1C(N)=O 199454338 HHKBPQFBRVIWQS-UHFFFAOYSA-O 328.352 0.555 0 1 ECAF Cc1cccc(NC(=S)NNC2=c3cccc(F)c3=NC2=O)c1 207735213 UQRGNSNCEMHDOD-UHFFFAOYSA-N 328.372 0.893 0 1 ECAF O=S(=O)(NC[C@@H]1OC[C@@H](NC2CCC2)[C@H]1O)c1ccccc1 2356382600 GYBKFNSMKJNJFR-QLFBSQMISA-N 326.418 0.235 0 1 ECAF CC[C@@](O)(CCO[P@@](=O)(O)OP(=O)(O)O)[C@@H](F)C(=O)O 58548024 IOMIDPCFPSSPJP-CAHLUQPWSA-N 340.133 0.167 0 1 ECAF CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@H](C(=O)OC)C(C)C)n1 103187284 LHUTUUXZZUKTSE-JTQLQIEISA-N 346.409 0.559 0 1 ECAF O=C(OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1 28526719 YZQWECMAHIKEMU-SCRDCRAPSA-N 332.312 0.042 0 1 ECAF CN(C(=O)CNC(=O)/C=C/c1ccccc1)[C@@H]1CCS(=O)(=O)C1 198017371 UTZJEEJWEXIAEJ-HSBSLETESA-N 336.413 0.462 0 1 ECAF O=C([C@@H]1C[C@H](N2CCN(c3ccncc3)CC2)CN1)N1CCSC1 28889095 OQHWEIOKXKXNFF-HOTGVXAUSA-N 347.488 0.467 0 1 ECAF COC(=O)Cn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@H](C)CN2 82212437 SKAYHFBYNVPZTO-MRVPVSSYSA-N 348.315 0.015 0 1 ECAF CS[C@H](F)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 48999323 RDUNEPCHMZVXKP-LYZJAWHBSA-N 329.357 0.076 0 1 ECAF O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCc1ccncc1 95675780 JWFDGUDYVUNEGC-PMPSAXMXSA-N 347.415 0.523 0 1 ECAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](O)[C@@H](O)CO)N1 587833446 NNLQKHQYLIONBI-RKCGSDRGSA-N 334.185 0.878 0 1 ECAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C1=NC(=O)C(=O)N1 587869204 DYWJAMIHEHDWME-UHFFFAOYSA-N 339.233 0.833 0 1 ECAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](O)[C@@H](O)CO)N1 587830579 DNPZRTATJGLXGM-UYQOGQDNSA-N 334.185 0.878 0 1 ECAF CCN(CC)C(=O)NCCNC[C@H](O)COc1ccc(O)cc1 26958167 VPBVBWYDZJRWNX-AWEZNQCLSA-N 325.409 0.773 0 1 ECAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O 2356447313 ZTAQEDXVBPJXFQ-SUJAAXHWSA-N 346.387 0.771 0 1 ECAF CO[C@H]1[C@@H](OCc2ccccc2)[C@@H]2CO[C@@H](O2)[C@@H]1OS(=O)(=O)O 29414061 CLHDFXZIPQDKGI-YHQUGGNUSA-N 346.357 0.530 0 1 ECAF CC(C)(C)CN[C@@H]1CO[C@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O 2356677540 SSFWJYDUWMZFCL-RBSFLKMASA-N 342.461 0.729 0 1 ECAF C[C@@H]1N[C@H](c2ncccn2)NC(=O)[C@H]1CC(=O)/N=c1/sccn1C 618012761 YDEMRWKVUHJHEI-UVNYEHALSA-N 346.416 0.117 0 1 ECAF CC(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)O 135885577 QADSXWNRLGHICY-KKUMJFAQSA-N 348.399 0.728 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2[C@@H](F)[C@H](CO)[C@H]2CO)cc1/C=C/Br 15263 KHNZUJJZHRUOSA-UQJDXUGISA-N 349.156 0.012 0 1 ECAF O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4cncn4)cc3n2n1 13864091 PVZSTMAADXQOKS-UHFFFAOYSA-N 331.679 0.503 0 1 ECAF C[C@H]1CN(C(=O)NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)C[C@@H](C)O1 169355754 OJUKEWNQLIYPTK-KVJUNOMYSA-N 326.349 0.210 0 1 ECAF C[C@@H]1C(=O)OCCCn2ccc(c2)COC(=O)[C@@](C)(O)[C@@]1(C)O 2356404867 ZIUHRGJWJBISRY-XFBWCDHKSA-N 325.361 0.616 0 1 ECAF O=C(NCC1(COc2cccnc2)C[C@@H](O)[C@H](O)C1)c1cnccn1 2356686336 AJSVKLQWGYIIHE-HUUCEWRRSA-N 344.371 0.182 0 1 ECAF O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(O)cc1 49772274 GGLDZKCKSRMZTJ-UHFFFAOYSA-N 341.410 0.928 0 1 ECAF O=C(N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO)c1ccccn1 95904428 QAGCKDIIXMSCMA-YCPHGPKFSA-N 347.415 0.636 0 1 ECAF C/C=C/C(=O)O[C@H]1[C@H](OC)[C@@H](OC)[C@@H](OC)O[C@@H]1CNC(=O)CC 2178317170 ZBXPTNWXKMKNTR-LVDKNJGNSA-N 345.392 0.402 0 1 ECAF CN1CCN(C[C@@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CC1 26576815 XJFFDXQNOOHTCY-CQSZACIVSA-N 341.419 0.225 0 1 ECAF CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1 29405172 IRZIGQOINQIEMJ-OCCSQVGLSA-N 330.340 0.913 0 1 ECAF COC(=O)C=CC(=O)N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O 2356689453 KCOKHEIACSQLBQ-SNVBAGLBSA-N 327.720 0.887 0 1 ECAF CC(=O)O[C@@H](C=C[C@H]1CC=CC(=O)O1)[C@@H](O)[C@@H](O)[C@@H](C)OC(C)=O 2356764948 BBWWRLZIRMRLLC-XHJXRLMESA-N 342.344 0.019 0 1 ECAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(N)=O)cs1 82071138 DWGALDGACZOAIR-QMMMGPOBSA-N 330.435 0.116 0 1 ECAF Cc1ccc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2c1 587218085 FETFYYIDIHCRMU-KOLCDFICSA-N 348.359 0.175 0 1 ECAF CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H](N)C(=O)O)cc1 1772585436 IMXJYHXRJLEZMJ-WDEREUQCSA-N 344.389 0.128 0 1 ECAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)CC)O1 95885824 MIJXMBKMAHTMJX-SYQHCUMBSA-N 328.409 0.059 0 1 ECAF CC(C)NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903562 IFWJPXHMVCLMAY-SOUVJXGZSA-N 341.452 0.909 0 1 ECAF NCCOCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587246212 MAGIBYJNPDKOOP-UHFFFAOYSA-N 340.405 0.059 0 1 ECAF Nc1nc(O)c2ncn(COCCCCCCP(=O)(O)O)c2n1 13604169 AFMWGGHUEMCFBG-UHFFFAOYSA-N 345.296 0.826 0 1 ECAF Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O 17420466 DBCHBEREBCGAIN-RRFJBIMHSA-N 332.356 0.007 0 1 ECAF O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4cnnc4)cc3n2n1 8839 QYMZRTSHYZACQA-UHFFFAOYSA-N 331.679 0.503 0 1 ECAF in-vivo COc1ccc(C2=NN(CC(=O)NCCN(C)C)C(=O)CC2)cc1 220969 LTDYGGGLLNEQSQ-UHFFFAOYSA-N 332.404 0.700 0 1 ECAF CC(C)(C)c1cn2c(O)c3c(nc2n1)N(COC(CO)CO)CN3 100875986 MYOWXQGEVBDGBX-UHFFFAOYSA-N 337.380 0.249 0 1 ECAF Cn1c(N)c(C(=O)COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c(=O)n(C)c1=O 101919534 DWGCQSWDSABDJK-GMTAPVOTSA-N 349.387 0.218 0 1 ECAF COC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)Nc1ccccc1 2356861392 UIPVKCXWESCGLS-QHSBEEBCSA-N 336.344 0.533 0 1 ECAF COc1cc2c3c(c1)O[C@]1(C=C(CO)O[C@H](CO)C1=O)[C@@H](C2)C3=O 587448123 BQDNDQMHBWJUHW-XTQGRXLLSA-N 332.308 0.018 0 1 ECAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCCN1CCOCC1 2356300594 QXUSIUUIOTVUKG-JYJNAYRXSA-N 340.537 0.903 0 1 ECAF NC(=O)CN1CCCC[C@H](NC(=O)CCCc2ccccc2)C1=O 3801453 GLQICWBICZVBKR-HNNXBMFYSA-N 331.416 0.992 0 1 ECAF O=C(O)c1cc(C2CC2)c2nc(N3CCNCC3)c(F)cn2c1=O 6524370 JZDIWVFRFGDORL-UHFFFAOYSA-N 332.335 0.819 0 1 ECAF Cc1oc2c(c1C(=O)NCCCN1CCOCC1)C1=NCCN1C=N2 100696151 NNAVMNFGBCBTNJ-UHFFFAOYSA-N 345.403 0.776 0 1 ECAF CNC(=O)c1ccc(OC[C@H](O)CNCCNC(=O)C(C)C)cc1 27180742 HAKSHVNQAKJHNN-CQSZACIVSA-N 337.420 0.148 0 1 ECAF CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2OC1 28019277 YAJVKNGXRNARTR-HZGVNTEJSA-N 340.279 0.281 0 1 ECAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@H](NC(=O)C3CCCCC3)CO[C@@H]12 2356852836 QTWDREWZQFRVOU-SYQHCUMBSA-N 326.393 0.964 0 1 ECAF Nc1ccn(CC(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)c(=O)n1 36389480 ZQRKECMHGMYAGY-LBPRGKRZSA-N 341.371 0.027 0 3 ECAF CN1CCN([C@H]2CN(Cc3ccc(F)cc3)S(=O)(=O)C2)CC1 96021101 HBMAIDWVMANMRG-HNNXBMFYSA-N 327.425 0.587 0 3 ECAF CCCNC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CCC 95880371 VXGNFJCMKIAYEP-GUDXXQAFSA-N 333.432 0.748 0 1 ECAF NC(=O)c1cnn2c1[nH][n+](=O)c1ccc(OCc3ccncc3)cc12 377845416 HMXWYJIKDMKZME-UHFFFAOYSA-O 337.319 0.803 0 1 ECAF CNC(=O)C1(N2CCC[C@@H]2C(=O)NC2CCOCC2)CCOCC1 299843147 NELUAQRXEOQIRN-CQSZACIVSA-N 339.436 0.041 0 1 ECAF CC(C)[C@H](NS(C)(=O)=O)C(=O)NCc1cc(-c2ccco2)n[nH]1 299850242 SRHWFDWJDWJQPT-ZDUSSCGKSA-N 340.405 0.860 0 1 ECAF N=C(N)NC(=O)c1nc(Cl)c(NCCc2ccc(O)cc2)nc1N 653870680 FCSHATPHASLGNL-UHFFFAOYSA-N 349.782 0.696 0 1 ECAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@H](O)CO)N1 587828469 NNLQKHQYLIONBI-BNDHKUSASA-N 334.185 0.878 0 1 ECAF COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)[C@@H]1C[C@@H]1OC2=O 169335375 NAKLYQWJSWAGRL-KVBAMXPJSA-N 334.324 0.654 0 1 ECAF CC[C@H](C)[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)O)[C@@H](C)CC 169716305 JNTMAZFVYNDPLB-ODXJTPSBSA-N 341.452 0.966 0 1 ECAF N#CN1CC[C@@H](NS(=O)(=O)N2CCN(c3ccccc3)CC2)C1 1857539061 QPXSOTQDCAFXPX-CQSZACIVSA-N 335.433 0.198 0 1 ECAF O=C1O/C(=C\Cn2cc(-c3ccccc3)c(=O)[nH]c2=O)C(O)=C1O 28643060 KAMFEGJSAOOGKM-WDZFZDKYSA-N 328.280 0.972 0 1 ECAF Cc1ccc(S(=O)(=O)NC(=O)NN2CCC[C@H](O)CC2)cc1 198830868 HVPVTQSCBZIEEA-LBPRGKRZSA-N 327.406 0.745 0 1 ECAF Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1 13472185 CLSYUIACSIHNDU-QWHCGFSZSA-N 344.419 0.836 0 1 ECAF COC(=O)CN(C)c1ccc(S(=O)(=O)N(C)C)c2nonc12 169308044 NKLKKHAHSKACAV-UHFFFAOYSA-N 328.350 0.082 0 1 ECAF C[C@@H]1O[C@H](n2ccc(=NC(=O)CC(C)(C)O)nc2O)CC[C@H]1O 2356488401 KZIVLOCYNGPYSP-CWSCBRNRSA-N 325.365 0.235 0 1 ECAF CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O 2356655714 JHVDPKPGLJIADF-YYFNMXAFSA-N 333.413 0.765 0 1 ECAF C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)[C@@H]1NC[C@@H]2CC(=O)N(C)c3cccc1c32 963027343 LOUBNGQHSPQPCY-YLSVTVBRSA-N 338.379 0.222 0 1 ECAF Cc1ccc(CCCc2cn3c(n2)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3CO)cc1 169697539 FETSBCRHESSCQO-QAETUUGQSA-N 332.400 0.669 0 1 ECAF CC1=C[C@@H](O)[C@H](O)[C@@]2(O)CC[C@]34C(=O)O[C@@H]5[C@@H](O[C@H]6C1=C2[C@@H]3[C@@H]56)[C@@H]4C 1857572290 DARDNLURXGMCOI-UJJHWXESSA-N 346.379 0.065 0 1 ECAF O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2cccc(Cl)c2)CC1 2712768 GOHXKXPRVOKJFS-UHFFFAOYSA-N 348.790 0.608 0 1 ECAF N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 3979741 CEHTZWCHJPUEAN-SMXCXOSKSA-N 332.356 0.237 0 1 ECAF Nc1ncnc2c1ncn2[C@@H]1C[C@H](O[C@H]2CCCCO2)[C@H](CO)O1 105508184 HZNPDLXMJUAZHB-BJDJZHNGSA-N 335.364 0.600 0 1 ECAF CC1CCN([C@@H]2[C@H](CNC(=O)C3CCCC3)O[C@@H](CO)[C@H]2O)CC1 2356837789 LNABOXSYCPZYGC-MWDXBVQZSA-N 340.464 0.514 0 1 ECAF CC1=C(C(N)=O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 4027221 YAELWIUOZJJGJT-MLGOLLRUSA-N 331.397 0.388 0 1 ECAF biogenic CCNC(=O)C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95907589 BNLQBYDDCXBBOT-QLFBSQMISA-N 339.436 0.829 0 1 ECAF CCN1C(=N)[C@@H]2C(=O)N(CC)C(=S)N3CCCN(C1=S)[C@@H]23 100792714 MVECRUAEIHDHCH-WCBMZHEXSA-N 325.463 0.681 0 1 ECAF CN1C=CC(C(=O)OC[C@H]2CC[C@@H](n3ccc(N)nc3=O)O2)C=C1 100049360 COUINNFDSQPZEE-OCCSQVGLSA-N 332.360 0.635 0 1 ECAF C[C@H](CNC(=O)[C@H](O)C(C)(C)CO)C(=O)NCCc1ccccc1 1857620001 UUZRGTGCLRBVSX-HIFRSBDPSA-N 336.432 0.477 0 1 ECAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccccn2)n1 2356385033 GTNASQSTWXZAIQ-BSDSXHPESA-N 328.416 0.870 0 1 ECAF Cc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1 28469199 OPKBQFYRRGHWFI-KOZAUXTDSA-N 349.391 0.448 0 1 ECAF COC(=O)c1ccc2nc(CCOCCOCCN)[nH]c2c1OC 587246757 VUWBDUGNNVCLTG-UHFFFAOYSA-N 337.376 0.893 0 1 ECAF CCOC(=O)/C(C(=O)Nc1ccc(F)cc1)=C(/N)N1CCOCC1 1655334 JIJLMGIDMXHLKH-YPKPFQOOSA-N 337.351 0.830 0 1 ECAF CC(=O)O[C@@H]1CC[C@@H]2C(=O)O[C@@H]3C4=C(C)C(=O)O[C@]4(O)C[C@H]1[C@]23C 2356390781 LRQZOMZNYZRPAR-SDMCLSRESA-N 336.340 0.842 0 1 ECAF C/N=c1\c(O)c(O)\c1=N/CCNCc1ccc(CN2CCCCC2)o1 27655629 OTEXQGZMMAIBKH-FZBYNPQBSA-N 346.431 0.773 0 1 ECAF CCCCC(=O)CCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 13356091 YKKFSDKZBGDWDC-RYUDHWBXSA-N 330.381 0.678 0 1 ECAF biogenic CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC 95880370 VXGNFJCMKIAYEP-IRWJRLHMSA-N 333.432 0.748 0 1 ECAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]12 238741403 GXJGHGBQYRVFBB-BTDOCVFRSA-N 338.356 0.979 0 1 ECAF 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341.452 0.824 0 1 ECAF biogenic CCOCCOCCOCCOCCOCCNC1CCNCC1 40977317 GKFMPAQAWJUJNV-UHFFFAOYSA-N 348.484 0.431 0 1 ECAF COCC(=O)N1CCN2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]2C1 25430431 XMLOONNAEJZUON-TZMCWYRMSA-N 331.372 0.869 0 1 ECAF biogenic CC(C)C[C@@H]1C(=O)N(CCC(=O)C(N)=O)C(=O)[C@@H]1c1ccc(O)cc1 473198623 SUYXJMWPVBDUAU-DZGCQCFKSA-N 346.383 0.951 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1OCC1CCCCC1 5955974 VKYFOMLGBXMJCM-UBHSHLNASA-N 340.376 0.136 0 1 ECAF O=C1OCc2c1nc(N1CCOCC1)[nH]c2=Nc1cccc(O)c1 1857542021 JSVIVUPKTQBPDS-UHFFFAOYSA-N 328.328 0.855 0 1 ECAF CCCS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)Nc3cccnc3)[C@H](C1)O2 1857604473 LARCCKRKEJEPMK-IHRRRGAJSA-N 339.417 0.849 0 1 ECAF OC[C@H]1O[C@@H](n2ncc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 1561263 NVUOOAAPBHULEC-BRXULGCHSA-N 343.343 0.181 0 1 ECAF O[C@@H]1[C@@H](NCc2cncnc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356301404 GKCJPHAHVXWJRL-ITGHMWBKSA-N 337.767 0.142 0 1 ECAF CN1C[C@@H](N(C)C)CCC[C@H](C(=O)NC2CCOCC2)CC1=O 2356430681 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CNC(=O)CNc1nc(-c2cccc(O)c2)nc(N2CCOCC2)n1 148096469 NQVYUSFEPDRSPV-UHFFFAOYSA-N 344.375 0.239 0 1 ECAF O=C(Cn1cnc2c(N3CCCCC3)ncnc21)NCCO[N+](=O)[O-] 95559790 ZEWFPFBXMGQJNT-UHFFFAOYSA-N 349.351 0.141 0 1 ECAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@H](O)CO)N1 587834037 QGQBEGQTLLWGMK-OHILOLKFSA-N 334.185 0.663 0 1 ECAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](C3=CCCOC3)N2C(=O)[C@@H]2CCCN12 963203047 JPKAWCIMIQDHOX-KCQAQPDRSA-N 328.372 0.555 0 1 ECAF Cc1cc2c(=O)n3cc(C(=O)Nc4nnn[nH]4)ccc3nc2s1 27561908 RZIDBOABYUTJMT-UHFFFAOYSA-N 327.329 0.983 0 1 ECAF C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O 26504611 XAFDYYMPUIAMSV-RXMQYKEDSA-N 342.149 0.542 0 1 ECAF COc1cc(N)c(Cl)cc1C(=O)NC1CN(C)CCN(C)C1 27707690 MIHPPTZJHZFCPN-UHFFFAOYSA-N 326.828 0.906 0 1 ECAF C[C@@H]1[C@@]2(O)C[C@@H](C)[C@@]1(C)C(=O)OC[C@H]1CCN3CC[C@@H](OC2=O)[C@@H]13 2356449659 TZJVJPBTBRNXPC-LCFWJDGXSA-N 337.416 0.963 0 1 ECAF CC(=O)O[C@@H](C=C[C@@H]1CC=CC(=O)O1)[C@@H](O)[C@@H](O)[C@@H](C)OC(C)=O 2356764945 BBWWRLZIRMRLLC-DUOQMGRWSA-N 342.344 0.019 0 1 ECAF CC(=O)N1CCC(c2nccnc2CNC(=O)c2cc[nH]n2)CC1 299850414 DLGYEUFXPUCDFU-UHFFFAOYSA-N 328.376 0.856 0 1 ECAF O=C(O)CNCCNCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587228333 BGYMCIWMTMOGBD-UHFFFAOYSA-N 332.339 0.652 0 1 ECAF C[C@@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)C(=O)N(CC(=O)O)C3=O)O1 13896054 STECRJVPIXRLSR-XRGYYRRGSA-N 335.268 0.097 0 1 ECAF biogenic O=c1[nH]c2cc(Br)cc(CP(=O)(O)O)c2[nH]c1=O 1544519 BZTFZEXQWFKEJC-UHFFFAOYSA-N 335.050 0.657 0 1 ECAF O=C(NC[C@@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1)c1ccno1 2356318207 YQBKYRCBQHJLQD-VIKVFOODSA-N 333.344 0.380 0 1 ECAF C=CCNC(=O)N[C@@H]1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]12 25168795 IJXOGMLRNUISNR-ILXRZTDVSA-N 342.399 0.182 0 1 ECAF biogenic CCCSC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 36238092 IVGJMPBYPXLAAV-OEINEHKASA-N 325.394 0.171 0 1 ECAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC(=O)NC(C)C)O2)no1 2356298124 VCGYFKQDUFCSHK-NWANDNLSSA-N 341.408 0.980 0 1 ECAF CN1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)c2ccco2)CC1 2356298270 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O=C(O)C[C@@H](O)Cc1nc2cc(I)cnc2[nH]1 586892033 RXCCQMPITPMOCS-LURJTMIESA-N 347.112 0.941 0 1 ECAF Cc1cc(O)nc(-n2ncc(C(=O)N3CCc4n[nH]cc4C3)c2C)n1 1857610064 PJQYPMCGOOJURM-UHFFFAOYSA-N 339.359 0.906 0 1 ECAF CC(=O)O[C@H]1CC(C)=C[C@@H](O)[C@H](O)[C@H]2[C@H](O)O[C@]13[C@@H]2CC3(C)C 1857743339 AEAPRSLZIGMPLR-RKIMMDFNSA-N 326.389 0.740 0 1 ECAF N=C(N)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1 24933 DNNBEYSYIDTINY-UHFFFAOYSA-N 333.417 0.825 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O)c1ccc(F)cc1 2356308244 FVAIQYKSQYXSSZ-YESZJQIVSA-N 345.374 0.869 0 1 ECAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cc[n+](C)cc3)C[C@H]12 27657189 UTBJLWDYBXAARU-UFGOTCBOSA-O 335.405 0.652 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NC(=O)c2ccccc2)[C@@H]1O)c1ccncc1 2356759995 QFQLPUIKMWLADB-PMPSAXMXSA-N 341.367 0.370 0 1 ECAF CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2ccccn2)c1=O 1911585432 MLFFOMPRQYXUFM-UHFFFAOYSA-N 340.383 0.934 0 1 ECAF CC(C)NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO 95903558 IFWJPXHMVCLMAY-KKUMJFAQSA-N 341.452 0.909 0 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O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1CSCCS2(=O)=O 96021282 LSQBLCFHYLNWJY-RYUDHWBXSA-N 340.426 0.001 0 3 ECAF CCS(=O)(=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1 587970509 IWKIXIMBTWIJTB-QWRGUYRKSA-N 338.341 0.855 0 1 ECAF CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@]21O 5966011 MPASKXAEPUAMBS-WJOUQXRDSA-N 341.165 0.020 0 1 ECAF COc1cc(C(=O)N2CCN(CCO)CC2)nn1-c1ccccc1 169344143 KRQMKXXMYOGLTK-UHFFFAOYSA-N 330.388 0.631 0 1 ECAF COC(=O)C[C@@](O)(COC(=O)C=Cc1ccc(O)cc1)C(=O)OC 2356626502 AWXSGILAPNUJPW-MRXNPFEDSA-N 338.312 0.416 0 1 ECAF COc1cc2c(cc1O)[C@]1(OC2=O)[C@H](O)[C@H](O)C=C2CCN(C)[C@H]21 2356630228 HHWBWDHNWSYSBU-DNNBLBMLSA-N 333.340 0.132 0 1 ECAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCN)O[C@@H]2CO)c1 95677945 FUQFZQORNFVFMN-NILFDRSVSA-N 344.433 0.231 0 1 ECAF Cc1cc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)n(C)n1 618014847 JCCYCOYVKBWYLN-MQIPJXDCSA-N 342.403 0.875 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N[C@H]1CCN(C)C1 618013080 FTESCBNOXOWVOU-JFILPPLUSA-N 331.420 0.015 0 1 ECAF O=C1C=CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 13743925 PKZAIMKMEDJNPX-UHFFFAOYSA-N 343.383 0.505 0 1 ECAF N[C@H](Cc1nc2ccc(Cl)cc2nc1CP(=O)(O)O)C(=O)O 13861293 VOWWGXAIMDXSIB-SSDOTTSWSA-N 345.679 0.915 0 1 ECAF O=C(OC12CC3C[C@H](C1)C(O)[C@H](C3)C2)C(F)(F)S(=O)(=O)O 100078536 WFGUEKIEXGLZRN-MRQLDERVSA-N 326.317 0.950 0 1 ECAF in-vitro CC[C@H](O)C[C@H](C)[C@H](O)[C@](C)(O)C=CC(=O)N[C@@H](CO)[C@H](C)CC 2356601099 JNKVLRPMBOJUOI-DNTJOWKISA-N 345.480 0.975 0 1 ECAF COCCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@@H](C(C)C)N2 82224167 WOIAZQOLAKHZHN-NSHDSACASA-N 336.392 0.455 0 1 ECAF C[C@H](CO)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)C=C[C@@H](O)[C@@]2(C)[C@@H]13 144131916 BZKZHYNESFCJDW-SHMBBLIZSA-N 346.379 0.892 0 1 ECAF O=C(C[C@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCC1CC1 95904558 GFBXAGAOAWGXRH-PMPSAXMXSA-N 347.415 0.636 0 1 ECAF O=C1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(Cl)c(F)c3)C2)NN1 618013653 ZOISOJKZDBQMBH-RNCFNFMXSA-N 340.786 0.957 0 1 ECAF 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COC(=O)c1ccnc2[nH]c([C@H](CC(N)=O)NC(=O)CC(C)C)nc12 587203833 MLAOGGVSFFASKJ-JTQLQIEISA-N 347.375 0.823 0 1 ECAF COCCc1nccc(C[C@@H]2[C@H](NC3CCC3)C[C@H](O)[C@H]2CO)n1 2356289123 PWMKDRAAEVVHMU-NXOAAHMSSA-N 335.448 0.708 0 1 ECAF CC1(C)O[C@@H]2[C@@H](n3cnc4c(S)nc(N)nc43)O[C@@H](CO)[C@H]2O1 105444276 SYHNNAYKEXMXHU-YRCUVVFSSA-N 339.377 0.107 0 3 ECAF CNC(=O)c1ccc(OC[C@@H](O)CNCCNC(=O)C(C)C)cc1 27180737 HAKSHVNQAKJHNN-AWEZNQCLSA-N 337.420 0.148 0 1 ECAF C[C@@H]1O[C@@H]2[C@@]34C(=O)OCC=C3[C@H]1[C@H](O)[C@@]21COC(=O)C=C1C[C@H]4C 2356875303 ZOMONOBBDIMDPG-FJGHNNTGSA-N 332.352 0.743 0 1 ECAF CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 2136901 WQZIGJIAACAXRE-GWCFXTLKSA-N 347.371 0.866 0 1 ECAF biogenic C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1cccnc1 618014974 RAENHUICPDGEOQ-DXCKQFNASA-N 339.399 0.906 0 1 ECAF CC[C@]1(C(=O)OC)N[C@@H](c2ccccc2OC)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 169357344 HTSNWOOTIAWIPW-ZXTQRBJTSA-N 346.383 0.892 0 1 ECAF 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CCCNC(=O)N[C@H]1C=C[C@H](CC(=O)NC2CCC2)O[C@@H]1CO 95903772 CVIYBSJDLDDDIZ-HZSPNIEDSA-N 325.409 0.439 0 1 ECAF CO[C@@H]1OC[C@@H]2OC(C)(C)O[C@H]2[C@]1(F)CCn1ccc(O)nc1=O 253663491 JEJDFBPHTAKGGE-AYIJCJCZSA-N 344.339 0.570 0 1 ECAF CCCCCCOCCCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO 211311217 RCXJPSZNTHETPE-NXOAAHMSSA-N 333.469 0.513 0 1 ECAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2cc(C)n(C)n2)cc1 2356405261 NCVFUQLZHQWYRR-HJWJTTGWSA-N 345.399 0.745 0 1 ECAF O=C1NC(=O)[C@](CN2C[C@@H]3CCCN3C2=O)(c2ccc(F)cc2)N1 49126063 RAEHZADZKOMXFG-LRDDRELGSA-N 332.335 0.760 0 1 ECAF CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95907924 BEBDRHVABAQOSM-RBSFLKMASA-N 339.436 0.781 0 1 ECAF COc1ccc(NC(=O)C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC 1772653212 AIXNQWLFLFQSTK-UHFFFAOYSA-N 335.316 0.309 0 1 ECAF Cc1cnn2c(=O)[nH]c(SCc3[nH]c(=O)[nH]c(=O)c3Cl)nc12 103288847 FBEVSRBGVWZVRF-UHFFFAOYSA-N 340.752 0.048 0 1 ECAF CCCc1cn([C@H]2C[C@@H]3O[P@@](=O)(O)OC[C@H]3O2)c(=O)[nH]c1=O 34809429 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COCCc1nccc(C[C@@H]2[C@H](NC3CCC3)C[C@@H](O)[C@H]2CO)n1 2356289122 PWMKDRAAEVVHMU-MWDXBVQZSA-N 335.448 0.708 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O)c1cccs1 2356384584 LXIBZHHPFUKOGL-YDHLFZDLSA-N 333.413 0.791 0 1 ECAF CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@@H]2OC1 28019274 YAJVKNGXRNARTR-MUWHJKNJSA-N 340.279 0.281 0 1 ECAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNc2ccccc2)[C@@H](O)[C@H]1O 28523749 HRBQDYGBHUGRQE-XNIJJKJLSA-N 342.359 0.140 0 1 ECAF C[C@@H]1O[C@H](OC(=O)c2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@@H](O)[C@@H]1O 2356769316 BBKPPKNOPCGYQN-RFYAKTDQSA-N 341.747 0.806 0 1 ECAF O=C(c1c(O)cc(O)cc1O)[C@@H](O)[C@@H](O)c1cc(O)c(O)c(O)c1 14616608 ZOKIDPTZJHTZQM-WFASDCNBSA-N 338.268 0.197 0 1 ECAF biogenic COC(=O)[C@]1(O)c2c(oc3cc(C)cc(O)c3c2=O)O[C@@H]1CCO 2356639362 NOVKWPGSOIBVFB-QLJPJBMISA-N 336.296 0.311 0 1 ECAF COc1ccc([C@@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-] 148812617 HSHWJQGGJKYMDI-UFBFGSQYSA-N 348.248 0.667 0 1 ECAF CN(C)S(=O)(=O)c1ccc(OCc2nc3c(N)ncnc3[nH]2)cc1 586931781 KCJTTWVMPNXOTN-UHFFFAOYSA-N 348.388 0.764 0 1 ECAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)O[C@H]([C@@H](O)CO)C2=O 587534329 YZQGEGHNBBOEPA-JOQOYGCGSA-N 346.335 0.117 0 1 ECAF CS[C@]1(CO)NC(=O)[C@](Cc2ccccc2)(SC)N(C)C1=O 14489750 UHSDUNORVAKCRV-GJZGRUSLSA-N 340.470 0.928 0 1 ECAF biogenic CCCCO[C@@]12CO[C@H](c3ccc(CO)o3)O[C@@H]1[C@@H](O)[C@H](CO)O2 238772577 JEXANLJSKUFZDQ-ARKGTOAJSA-N 344.360 0.451 0 1 ECAF CS(=O)(=O)N1C[C@H]2OCC[C@@H]2[C@H](C(=O)Nc2cccnc2)C1 299842385 OKGGFNBJXQKPHG-JHJVBQTASA-N 325.390 0.317 0 1 ECAF NCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC2CCCCC2)nn1 8298873 XCYAMJCHCVMHHZ-XYPHTWIQSA-N 346.479 0.896 0 1 ECAF biogenic CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1cccc2ccccc12 12899326 QJRYPNZYBXWKEV-ZBRFXRBCSA-N 347.367 0.162 0 1 ECAF Cc1cc(C)n(C[C@@H](C)NC(=O)Cn2nnnc2CN(C)C(C)C)n1 15066069 KTPQZIQMJZCALN-CYBMUJFWSA-N 348.455 0.532 0 1 ECAF COc1ccc(CCCc2cn3c(n2)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3CO)cc1 169697543 CEEPDUGFKXBMCP-QAETUUGQSA-N 348.399 0.369 0 1 ECAF COCCNC(=O)Cc1c(C)c2c(OC)cc(O)c(C=O)c2oc1=O 167408274 IXPCOLFSRBALGL-UHFFFAOYSA-N 349.339 0.933 0 1 ECAF CS(=O)(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1 118039830 GPRWLHGQVZHOPZ-SECBINFHSA-N 335.389 0.802 0 1 ECAF CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@H]1O 2356483313 YGIMXAMPGDFVLN-YONAWACDSA-N 349.431 0.372 0 1 ECAF CS[C@]1(CO)NC(=O)[C@@](Cc2ccccc2O)(SC)NC1=O 2356603309 FOEWOYUZDXRSLR-KGLIPLIRSA-N 342.442 0.292 0 1 ECAF CCCn1c(=O)c(NC(=O)CCOCC)c2n(c1=O)C[C@H](CC)N2 82208190 RNZKHGNFNCJBAA-NSHDSACASA-N 338.408 0.989 0 1 ECAF COC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCN1C(C)=O 1772650320 YWSOYWKQGYGMNY-ZDUSSCGKSA-N 330.381 0.694 0 1 ECAF CN1C(=O)[C@](C)(O)C(=O)[C@@H]1Cc1ccc2c(c1)C[C@@H](C(C)(C)O)O2 2356402371 FSANWLZUMUEFDI-XAYKYTGQSA-N 333.384 0.464 0 1 ECAF CNC(=O)NCC(C)(C)NC[C@H](O)COC(=O)c1ccccc1F 25971730 JRGRKKSPBMONBE-NSHDSACASA-N 341.383 0.641 0 1 ECAF CCc1oc(=O)cc2c1C[C@@H]1OC(=O)[C@@]3(C)[C@@H]1[C@@]2(C)[C@@H](O)C[C@H]3O 2356333934 XTSZEJIKAFLTOT-XMVWDBMPSA-N 334.368 0.689 0 1 ECAF CCCCNC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1 26490734 OWDZMPMGOBHFLH-WDEREUQCSA-N 328.394 0.940 0 1 ECAF COc1c(O)ccc2c1=CN1C[C@H](O)c3cc4c(cc3[C@@H]1C=2)OCO4 2356810117 AWOPZKYCKVLVAF-HOCLYGCPSA-N 339.347 0.752 0 1 ECAF COc1cc2c3c(c1)O[C@@H]([C@@H](O)COP(=O)(O)O)[C@@H](C2)C3=O 587448683 LGXOUCHLPXKXKX-MWODSPESSA-N 330.229 0.281 0 1 ECAF COC(=O)c1cc2[nH]c(CCS(=O)(=O)N(C)C)nc2cc1OC 586931922 PTSFSXPTZUPBQY-UHFFFAOYSA-N 341.389 0.792 0 1 ECAF O=S(=O)(O)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F 13528818 PQPCJTAAVUUABH-UHFFFAOYSA-N 327.208 0.463 0 1 ECAF O=P(O)(O)C(Cn1cnc2c(Cl)ncnc21)P(=O)(O)O 40836037 SCQIYVIHMOWGRK-UHFFFAOYSA-N 342.572 0.161 0 1 ECAF in-vivo C[C@H]1Cn2cnc(C(=O)N3CCN(c4ccccc4)CC3)c2C(=O)N1 95605748 YMKKBIOUPMSGIX-ZDUSSCGKSA-N 339.399 0.977 0 3 ECAF O=C1Cc2cc3c(O)nc(O)nc3nc2CCN1C[C@H]1CCCCO1 587558412 RTPVSZQHGRIXQD-LLVKDONJSA-N 344.371 0.932 0 1 ECAF CN1CCc2cnn(C)c2[C@H]1C(C)(C)N1CCN(C2COC2)CC1 963956284 VGUJVODAUYCORM-KRWDZBQOSA-N 333.480 0.744 0 1 ECAF CCC(=O)N[C@H]1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1 1772607496 OUPXANVWMGEWCL-VIFPVBQESA-N 329.360 0.403 0 1 ECAF CN(C)CCc1c[nH]c2ccc(CCN3CCNS3(=O)=O)cc12 13738517 MOHPWFHMJJUUSV-UHFFFAOYSA-N 336.461 0.965 0 1 ECAF Cc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103250656 LFLBEWVIWQOBAB-XKVFNRALSA-N 331.328 0.611 0 1 ECAF CCOC(=O)CCCn1c(=O)c2c(nc(S)n2C)n(C)c1=O 100763148 ALYIBTZKAIODLH-UHFFFAOYSA-N 326.378 0.066 0 1 ECAF Nc1cccc2c1ncn2[C@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1O 27519803 RYJPQKQUHBUWHO-KLHWPWHYSA-N 327.233 0.393 0 1 ECAF CSCCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356529561 KJPUBQHCMQSSNA-YHWNTIHCSA-N 325.452 0.030 0 1 ECAF CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CCN2C(=O)C(=O)c1cc2c(cc13)OCO2 2356602523 CEUNSYOTFGFXNZ-PNPHSEOMSA-N 343.335 0.745 0 1 ECAF C[C@@](O)(CC(=O)O)C[C@H](CF)O[P@@](=O)(O)OP(=O)(O)O 78937626 YGLNCOGHKIHKSA-VDTYLAMSSA-N 340.133 0.167 0 1 ECAF in-vitro CC1(C)S[C@@H]2[C@H](I)C(=O)N2[C@@H]1C(=O)O 13379212 XWDSFLSFDJZQTM-ZMIZWQJLSA-N 327.143 0.937 0 1 ECAF biogenic COCCNC(=O)c1cnc(N2CCOCC2)nc1-c1ccco1 82142976 PWAODHLNMSFSSX-UHFFFAOYSA-N 332.360 0.949 0 1 ECAF CC(=O)N[C@H]1CCN(c2ncc(C)c(N[C@@H]3CCSC3=O)n2)C1 82203489 HLEBTQXAOBAQMX-NWDGAFQWSA-N 335.433 0.944 0 1 ECAF CC[C@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O 49050747 GTVNVNVXUOYNCL-PPSWKLDYSA-N 343.181 0.805 0 1 ECAF CCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O 40392707 ORQWRPPDEKYPHP-LZNONINNSA-N 344.360 0.243 0 1 ECAF C[C@@H]1CCC[C@@H]2C(=O)N[C@@H](Cn3nnn(-c4cccs4)c3=O)N[C@@H]21 618011930 BTUHICWGJQWKTJ-MPPDQPJWSA-N 348.432 0.341 0 1 ECAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(Cl)ncnc2[nH]1 586937973 HUNNPMHHMRZCQL-ZCFIWIBFSA-N 341.784 0.779 0 1 ECAF C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)Nc3ccccc3)N2C1=O 13581530 XZLVUDTWCKTORR-MXAVVETBSA-N 344.415 0.611 0 1 ECAF C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2cccc(C)c12 169719834 AIIIXBKURHRFKB-HQTZFYGISA-N 337.408 0.881 0 1 ECAF Nc1cccc(C[C@H]2CNC[C@@H]2NC[C@H](N)Cc2ccccc2)n1 59086638 DOAKWAVPWDYBCX-JZXOWHBKSA-N 325.460 0.954 0 1 ECAF O=C(COc1ccccc1)N[C@@H](Cn1cncn1)CP(=O)(O)O 26162608 LWPVRQFHZOSLCV-NSHDSACASA-N 340.276 0.020 0 1 ECAF COc1ccc2c(c1O)[C@]13CCN[C@@H](C2)[C@H]1[C@H](OC)[C@@H](O)[C@@H](O)C3 101644866 MGGQYSQATPFJIW-ZLHQZOLASA-N 335.400 0.313 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@H](O)[C@H]1O 64633367 JRZBEIPOZPNWID-OQUILHJVSA-N 346.291 0.442 0 1 ECAF in-vitro O=C(OC12CC3C[C@@H](C1)C(O)[C@H](C3)C2)C(F)(F)S(=O)(=O)O 64624600 WFGUEKIEXGLZRN-BFRHRWFQSA-N 326.317 0.950 0 1 ECAF in-vitro CN(C)CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O 38441713 YFEBSLWZVOUEBO-CYBMUJFWSA-N 329.356 0.362 0 1 ECAF COCCN1C(=O)CO[C@@H]2CN(Cc3ccc4c(c3)OCO4)C[C@@H]21 503866472 MMNQAELAWQYJQZ-XJKSGUPXSA-N 334.372 0.473 0 1 ECAF biogenic COCC(=O)N[C@@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95676818 DVRCOHXMQROJRA-MGPQQGTHSA-N 328.409 0.060 0 1 ECAF CN(C(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12)C1CCOCC1 95579658 VOHRWJDVPYGASD-CRAIPNDOSA-N 329.400 0.876 0 1 ECAF COc1cccc(CNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)c1 96911140 HKKZZNFIDWQXMJ-HNNXBMFYSA-N 338.404 0.197 0 1 ECAF CNS(=O)(=O)c1ccc(CCc2nc3cnnc(O)c3[nH]2)cc1 586946795 PUXKLBBHBPGGLQ-UHFFFAOYSA-N 333.373 0.752 0 1 ECAF N=C(N)c1ccc2[nH]c(C(=O)NCCC(=O)NCCC(=O)O)cc2c1 13764915 XPJHCXBWTSKRLT-UHFFFAOYSA-N 345.359 0.163 0 1 ECAF CCCCSC[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 17024440 HSLKFLVWMZZRGJ-MVIFTORASA-N 341.433 0.395 0 1 ECAF Cn1c(=O)c2c(nc3n2CCN(CCc2cccs2)C3)n(C)c1=O 1857587413 YSCBROLBNLZEEE-UHFFFAOYSA-N 345.428 0.554 0 1 ECAF CCc1nnc(NC(=O)NCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 3905348 VVQJTXYOVPTGQU-OEIWMXHLSA-N 347.400 0.987 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)=C(Cl)Cl 28763423 GKJXQTFKIMUOAX-RRKCRQDMSA-N 341.122 0.251 0 1 ECAF CC[C@@]1(O)C=C(C(=O)NCc2cc3ccccc3[nH]c2=O)COC1=O 26670231 QAZGKUUCSADJPF-GOSISDBHSA-N 342.351 0.769 0 1 ECAF COc1cccc2c(=O)n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12 40565080 XUENHCIYOCQFHY-KGLIPLIRSA-N 331.372 0.477 0 1 ECAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1-c1ccccc1 25422927 ITMIPRADGNEJIV-RFGFWPKPSA-N 344.375 0.367 0 1 ECAF biogenic Cc1cc(C(=O)NCC2(COc3cccnc3)C[C@H](O)[C@@H](O)C2)no1 2356410339 IREUSDBGFFYPTL-GJZGRUSLSA-N 347.371 0.689 0 1 ECAF COc1cc2c(cc1OC)[C@@](C)([C@H](O)[C@@H](O)C(C)(C)O)NCC2 31854045 OZIMZSMSNSUPFN-INMHGKMJSA-N 325.405 0.557 0 1 ECAF NC(=O)c1cccc2cn(-c3ccc(CNC(=O)C4CNC4)cc3)nc12 45347278 ABAKLAZDOCTBEC-UHFFFAOYSA-N 349.394 0.960 0 1 ECAF CN(C)c1ncnc2c1c1ccccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 96915947 DMEIDEFSZVZUEB-LSCFUAHRSA-N 344.371 0.262 0 1 ECAF CC(=O)OCC1=C2/C(=C\[C@]3(C)CC[C@@](O)(O3)[C@@H](C)C[C@H]2O)OC1=O 238775890 LGGOIMAXQUUDCN-POXGZMRGSA-N 338.356 0.945 0 1 ECAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)c1cnccn1 95904363 UJBVPSVPZHOSAF-YDHLFZDLSA-N 348.403 0.031 0 1 ECAF C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587618244 STMRKRDKPZAWIC-GPDSXAOSSA-N 346.335 0.825 0 1 ECAF CN(Cc1nc2ccc(C(N)=O)cc2[nH]1)S(=O)(=O)c1cccnc1 586928693 IAXZCMLCXUSSMN-UHFFFAOYSA-N 345.384 0.878 0 1 ECAF COCCNS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1 6941449 IQKBKWXVWIYMOJ-UHFFFAOYSA-N 337.357 0.604 0 1 ECAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@@H]1O 2356295506 HVYUITFAJHRYAO-ZIQFBCGOSA-N 330.772 0.270 0 1 ECAF CC(=CCNc1nc[nH]c2ncnc1-2)CO[C@@H]1C[C@@H](O)[C@@H](CO)O1 2356398530 USCBZHVFIKDSMV-UTUOFQBUSA-N 335.364 0.148 0 1 ECAF O=P(O)(O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCc1ccccc1 27549038 FPKAHDSARSNKOQ-KBUPBQIOSA-N 346.316 0.998 0 1 ECAF O=C(Nc1ccc(F)cc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@H]1O 2356313935 NGYFMHCGTSUWBA-MRLBHPIUSA-N 348.334 0.870 0 1 ECAF NC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(C2CCCC2)n1 2356315277 JZRBLYHBEWAGIK-RRCSTGOVSA-N 348.403 0.583 0 1 ECAF CC[C@@H](C)[C@H](N)C(=O)OCCNC(=O)Cc1ccc(O)c(OC)c1 28092002 UIEYJKXUFYSGRR-BZNIZROVSA-N 338.404 0.976 0 1 ECAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4)cc3OC[C@@H]12 73170000 CQNGCTISKVVJFA-HOCLYGCPSA-N 347.371 0.746 0 1 ECAF CN(C)C(=O)C[C@H]1C=C[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1 95907682 DEWOHGHZUNRARG-HZSPNIEDSA-N 325.409 0.391 0 1 ECAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccccc2[nH]1 587218613 HLVPAJZJXJNKCR-KCJUWKMLSA-N 334.332 0.387 0 1 ECAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cncnc4[nH]3)c2N)C1 586954895 ILDFGBWPRQDBBJ-UHFFFAOYSA-N 344.400 0.920 0 1 ECAF O=C(N[C@@H]1CCS(=O)(=O)C1)n1ncc2ccc(Cl)cc2c1=O 587654507 KNDHEQSVAFFPEM-SNVBAGLBSA-N 341.776 0.795 0 1 ECAF CCNc1nc(O)n(O)c(=O)c1C(=O)NCc1cc(F)ccc1F 1857610872 KDMRDXQIBKRYFZ-UHFFFAOYSA-N 340.286 0.826 0 1 ECAF C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(O)CCc1c[nH]cn1 13307407 FCWIGDCVHNNXFS-RNCFNFMXSA-N 346.343 0.815 0 1 ECAF biogenic COC[C@@]1(C)O[C@@](C)(n2cnc3c(=O)[nH]cnc32)C(C)(C)[C@]1(C)N 95535484 VKNZDQYTIANRPH-OWCLPIDISA-N 335.408 0.971 0 1 ECAF CC(=O)O[C@H]1c2cc3c(cc2[C@@]24C=C[C@H](O)C[C@@H]2N1C[C@H]4O)OCO3 238783746 TYNGONFYARNAQD-RWHSVOALSA-N 345.351 0.594 0 1 ECAF O=S(=O)(C1CC1)N1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1 473249907 YXCFUGJUTFCRDY-SECBINFHSA-N 332.389 0.887 0 1 ECAF Cc1cn2c(nc1=O)O[C@H]1[C@@H](O)[C@@H](COC(=O)c3ccccc3)O[C@@H]12 4144087 OEZLBICZCOZJID-OSFYFWSMSA-N 344.323 0.428 0 1 ECAF Cn1cc2c(nc(NC(CO)CO)n3nc(-c4ccco4)nc23)n1 95575080 OALFBQHHIKAYEV-UHFFFAOYSA-N 329.320 0.036 0 1 ECAF CNS(=O)(=O)N1CCC(c2nc3c(Cl)ncnc3[nH]2)CC1 586954257 GKYLHGQCCAZIBT-UHFFFAOYSA-N 330.801 0.650 0 1 ECAF O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])[C@@H](Cc2ccccc2)S1 13899892 IVAGZWHXWLCLSB-MNOVXSKESA-N 325.346 0.747 0 1 ECAF C=c1occc1=C1N=C(c2cccc(CN3CCOCC3)c2)NO1 1857591969 OISOXKIJKZUONJ-UHFFFAOYSA-N 325.368 0.569 0 1 ECAF COC(=O)[C@]1([C@H]2OC(=O)[C@H](O)[C@@H]2C)CC(=O)c2c(O)cccc2O1 138305236 OMVHTLWAVUQCOT-RBFYFKTFSA-N 336.296 0.192 0 1 ECAF O=C(OCCO)c1cc(O)c(CO)cc1C(=O)c1ccccc1O 141354241 BRYATOWTSDMLNN-UHFFFAOYSA-N 332.308 0.970 0 1 ECAF CC(C)=CCn1c(OC2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C 96916217 DHNVLBNWKVLFKX-UHFFFAOYSA-N 347.419 0.531 0 1 ECAF C[C@@H]1CCC[C@@H]2C(=O)N[C@@H](Cn3nnn(-c4ccccc4)c3=O)N[C@@H]21 618014855 JFWAVLOXXNAHCN-UQOMUDLDSA-N 342.403 0.279 0 1 ECAF CO[C@H]1[C@@H](OS(=O)(=O)O)[C@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1 261085344 CLHDFXZIPQDKGI-KSTCHIGDSA-N 346.357 0.530 0 1 ECAF Cn1cnc2c(NCc3ccccc3N)nc(NCC(N)=O)nc21 13863600 KPXFLAJORSPEJC-UHFFFAOYSA-N 326.364 0.455 0 1 ECAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3nccn3C)[C@H](C)[C@@H]12 27655751 BSQABNRQYMHMFB-MKHNBGRSSA-N 337.401 0.807 0 1 ECAF Oc1cc2c3c(c1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCC[C@H]3CCC2 64559441 HWOUUSHSIRVCEI-OHDNAYAESA-N 336.384 0.966 0 1 ECAF O=S(=O)(C1CC1)N1C[C@H]2OCCN(Cc3ccoc3)C[C@@H]2C1 299843785 YDIBXRYIRJFXKQ-UKRRQHHQSA-N 326.418 0.904 0 1 ECAF COCC1=C2C(=C[C@@]3(C)CC[C@](O)(O3)[C@@](C)(O)C[C@@H]2O)OC1=O 253665570 KSBUVUDANITIFW-YVFQKMDQSA-N 326.345 0.143 0 1 ECAF CC(C)C(=O)N1C[C@H]2COCCN2C2(C1)CN(C(=O)C(C)(C)C)C2 2356376438 RYNIOLALYLUWJO-AWEZNQCLSA-N 337.464 0.813 0 1 ECAF COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@@H](C)N(C#N)C2)c1 66099245 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O=C(NC[C@@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1)c1cnccn1 2356686337 AJSVKLQWGYIIHE-QLPKVWCKSA-N 344.371 0.182 0 1 ECAF CC(C)S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OCCO)cc2)C1 95784170 OSXSIVFEYMOYON-OAHLLOKOSA-N 342.461 0.960 0 1 ECAF CO[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCCO4)CO[C@H]21 25222712 AEMHQNFTJUQQKT-PUPMMZHASA-N 346.343 0.465 0 1 ECAF biogenic COC[C@@H]1CCCN1S(=O)(=O)c1cc(F)c2c(c1)C(=O)C(=O)N2 299829574 WAAQKRMBGFIDTJ-QMMMGPOBSA-N 342.348 0.760 0 1 ECAF O=C1c2c([n+]([O-])c3ccccc3[n+]2[O-])CCN1CCN1CCCCC1 101344471 FBIIFEKMVHRIGI-UHFFFAOYSA-N 342.399 0.591 0 1 ECAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@H]1CCS(=O)(=O)C1 27722208 AJFQVKUJEYTCQF-SCZZXKLOSA-N 337.419 0.003 0 1 ECAF C[C@@H]1CC(=O)O[C@H](C)[C@H](O)CCC(=O)O[C@H](C)[C@H](O)C=CC(=O)O1 2356611795 KIBZGGIVYAKKPJ-SYLRKERUSA-N 344.360 0.243 0 1 ECAF O=C1NC[C@@H](NC(=O)Nc2cccc(Br)c2)C(=O)N1 210543711 JNWPMOMBWIXXMK-MRVPVSSYSA-N 327.138 0.779 0 1 ECAF C[C@H]1CC(=O)NN=C1c1ccc(OCC(=O)N2CCOCC2)cc1 49034224 OBNDOSPHLSLBMV-LBPRGKRZSA-N 331.372 0.784 0 1 ECAF CS(=O)(=O)N1CC(=O)N(CCCc2ccccc2)C[C@@H](O)C1 105848764 LXOVNLNDBFZDBV-CQSZACIVSA-N 326.418 0.084 0 1 ECAF CNCC(=O)N1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2C1 4235954 BDYBZTKWYAABQT-GFCCVEGCSA-N 336.779 0.165 0 1 ECAF biogenic CCc1cc(CC)n([C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2CC(C)C)n1 618013600 VJNWEDQXAHXLSY-IIAWOOMASA-N 348.451 0.902 0 1 ECAF COC(=O)c1ccc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2n1 587204947 VOXXMBLKHGDIKO-NSHDSACASA-N 347.375 0.823 0 1 ECAF C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533732 SRWHOMSJBMFANK-VOLCMEBKSA-N 336.384 0.363 0 1 ECAF O=C1NCCN1CCN1CCC(S(=O)(=O)c2ccccc2)CC1 13472091 CCFCIFUXOWLDJD-UHFFFAOYSA-N 337.445 0.950 0 1 ECAF COC(=O)[C@]1(O)c2c(oc(-c3ccc(O)cc3)cc2=O)OC=C[C@@H]1O 2356409894 WEMFCNJAKPAGGS-SUMWQHHRSA-N 346.291 0.640 0 1 ECAF CCO[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC)[C@@H]1OC(C)=O 2356446164 ZVOODMVYOVGCEI-SEBNEYGDSA-N 348.348 0.189 0 1 ECAF O=C1CN(CC(=O)N2CCc3[nH]nc(CC4CCCC4)c3C2)C(=O)N1 23541770 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CSCCCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356416602 ZFTOZMXTUSRLTC-QFEZGCEISA-N 339.479 0.420 0 1 ECAF O=C1CN(S(=O)(=O)c2ccc(F)cc2)C[C@@H](O)CN1CC1CC1 105850541 AAUIDWUNBMZSAH-ZDUSSCGKSA-N 342.392 0.430 0 1 ECAF CNC(=O)[C@H](c1ccccc1OC)N1CCC[C@@H]1C(=O)NCCOC 2356294571 QBVZZMKLCKPBCD-ZBFHGGJFSA-N 349.431 0.709 0 1 ECAF CNC(=O)[C@H](c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NCCOC 2356741984 JIMKNDWKQAKBHL-HOTGVXAUSA-N 349.431 0.709 0 1 ECAF CCO[C@H](COC)[C@H](OC(C)=O)[C@H](OC)[C@@H](COC(C)=O)OC 2356843693 NOKFIUWJMDHFJS-TUVASFSCSA-N 336.381 0.563 0 1 ECAF Nc1nc(N)c2nc(CNc3ccc(S(=O)(=O)O)cc3)cnc2n1 64417056 ZOAIIIMQIPTDLO-UHFFFAOYSA-N 347.360 0.443 0 1 ECAF Cc1csc(-c2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 49015471 VIRLVQFLVJKFEO-QFKGGZDISA-N 348.384 0.475 0 1 ECAF COCC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)C3CC3)C[C@@H]21 95894131 ORFBYIKTCAWMSS-ZMSDIMECSA-N 330.384 0.745 0 1 ECAF CS[C@H](F)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 25963407 RDUNEPCHMZVXKP-IFIQLIGQSA-N 329.357 0.076 0 1 ECAF O[C@H]1CN(Cc2cccn2-c2cccnc2)C[C@@H]1N1CCOCC1 20451626 YRGUDERCTYSHKF-ROUUACIJSA-N 328.416 0.750 0 1 ECAF COc1ccc(CCc2cc(=O)c3c(o2)C[C@H](O)[C@H](O)[C@H]3O)cc1 2356592782 KGPRDROXFMIWNI-WBAXXEDZSA-N 332.352 0.745 0 1 ECAF CCCCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1 49068056 BQPFJKYLPCZFDB-BFHYXJOUSA-N 349.391 0.300 0 1 ECAF N[C@@H](CC[P@](=O)(O)[C@H](O)c1cc([N+](=O)[O-])ccc1O)C(=O)O 148617120 GBFQHFLUHMIZDO-KWQFWETISA-N 334.221 0.364 0 1 ECAF CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 95678189 AKLLRXAVVXEIMF-SOUVJXGZSA-N 336.363 0.718 0 1 ECAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)C3CCCCC3)CO[C@@H]12 25228525 QTWDREWZQFRVOU-DGAVXFQQSA-N 326.393 0.964 0 1 ECAF biogenic C=CS(=O)(=O)N1CCN(C(=O)c2cc([C@@H]3CCOC3)no2)CC1 618020258 SGZYQAYPLZVDEQ-LLVKDONJSA-N 341.389 0.410 0 1 ECAF CC(C)C[C@@H]1C(=O)N(CC(=O)C(N)=O)C(=O)[C@H]1c1ccc(O)cc1 473198607 SLBKJCWDQLNTQM-JSGCOSHPSA-N 332.356 0.561 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O)c1ccccc1 2356287388 HZMKZHAFSIMZIH-YESZJQIVSA-N 327.384 0.730 0 1 ECAF Cc1cc2nc(C[C@H](N)C(=O)O)n(CP(=O)(O)O)c2cc1C 29324698 YVRNGHASPMHOMK-VIFPVBQESA-N 327.277 0.743 0 1 ECAF O=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2)N1CCSCC1 45339329 VOJVZLFJVXKZSY-RBSFLKMASA-N 348.424 0.714 0 1 ECAF CCOC(=O)CCNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1 3825451 XWBTYVRNZDWHJG-CYBMUJFWSA-N 346.387 0.923 0 1 ECAF NC(=O)CCC(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)=C(O)O 100388478 JYMIMYHLIOGGRI-LLVKDONJSA-N 332.360 0.705 0 1 ECAF endogenous,in-vitro O=P(O)(O)C(O)(CCN1CCCCCCC1)P(=O)(O)O 27202744 URZAMEFXNMOGPS-UHFFFAOYSA-N 331.242 0.644 0 1 ECAF CC=C1CO[C@@H]2CCN3C[C@H](O)[C@H](COC(=O)[C@](C)(O)[C@@H](C)C1)[C@@H]23 2356666103 RASUILXKRVIWQK-VSVCJMEGSA-N 339.432 0.717 0 1 ECAF COC(=O)Cn1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205866 GCLOMNMAPYVWIQ-VXGBXAGGSA-N 348.403 0.914 0 1 ECAF OC[C@H]1O[C@H](CNC(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H]1O 40917760 IMLQZIXOJOMEMG-PSBWJHGTSA-N 329.396 0.847 0 1 ECAF CCOC(=O)CCNc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C 82204050 OFZHUSKNTSYAJC-GFCCVEGCSA-N 335.408 0.852 0 1 ECAF N[C@@H](CC(=O)O)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O 49067376 SEAFZYHXDVVTGW-GWCFXTLKSA-N 331.328 0.308 0 1 ECAF CCCCn1nc(-c2ccc(C)s2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2 101274696 UDMKVJCASYFONX-UHFFFAOYSA-N 347.400 0.912 0 1 ECAF CCN1C(=O)C2=C3CO[C@](OC)([C@H]3O)[C@H](O)CCCCC[C@]21C 2356565975 SJSPSHPVPXPTPG-UOJCXKCYSA-N 325.405 0.963 0 1 ECAF Cc1c(N2CCNCC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 40974303 ONYLFUDCFNNJAP-UHFFFAOYSA-N 333.367 0.069 0 1 ECAF CC(C)NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO 95904306 HEEHATNYTPMZPY-MGPQQGTHSA-N 327.425 0.519 0 1 ECAF O=c1nc(O)c(/C=C/Br)cn1C[C@H](CO)[C@@H]1C[C@H]1O 253694600 UWFQXACJMAKINM-NJJACTBESA-N 331.166 0.304 0 1 ECAF O=c1ccc2cc3ccoc3c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c2o1 14885061 HBYXUKYDTXEALZ-QMABLASFSA-N 334.280 0.357 0 1 ECAF endogenous,in-man O[C@@H]1[C@@H](NCc2ccc3c(c2)OCO3)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356297428 UCRAYVFBJMJMOC-JJTUDDRGSA-N 345.355 0.427 0 1 ECAF O=C(Nc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@@H]1O 2356333220 OSYBSQYWPDMCTH-RYPNDVFKSA-N 330.344 0.731 0 1 ECAF COC[C@@H](Cc1ccccc1)NC(=O)Cn1cc(C)c(=O)[nH]c1=O 61936449 CXJWUTSGTOGZHN-CQSZACIVSA-N 331.372 0.219 0 3 ECAF Cc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 34021483 YIVGSUPJSMHNEV-JTQLQIEISA-N 347.394 0.444 0 1 ECAF COCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)[C@H](C)CN2 82212362 UQYZBSQFSUJBEF-SNVBAGLBSA-N 345.359 0.290 0 1 ECAF C[C@@H]1CCC[C@@H]2C(=O)N[C@H](Cn3nnn(-c4cccs4)c3=O)N[C@H]21 618011934 BTUHICWGJQWKTJ-XZUYRWCXSA-N 348.432 0.341 0 1 ECAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccnc(N)c2[nH]1 586957967 GHZNLUJYRVJBIM-CQSZACIVSA-N 333.373 1.009 0 1 ECAF N=c1[nH]c2nc(-c3cc(S(N)(=O)=O)ccc3F)nc-2c(Cl)[nH]1 587142320 UUCKQRCGAIBPMV-UHFFFAOYSA-N 342.743 0.824 0 1 ECAF Cc1cn([C@@H]2C[C@H](O[C@@H]3CCCCO3)[C@@H](CO)O2)c(=O)[nH]c1=O 17218945 OXJNHJLFDYNDBW-QNWHQSFQSA-N 326.349 0.037 0 1 ECAF OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc1cccc2ccccc12 169700538 BSCNNEJSYVUTMH-FXUDXRNXSA-N 348.424 0.296 0 1 ECAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O 2356295077 SNQHGKLSVPCYOO-FAQVLOEFSA-N 334.294 0.930 0 1 ECAF CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)c1csc(C(N)=O)c1 6859463 OFRZENMOQPUVEX-JTQLQIEISA-N 346.430 0.953 0 1 ECAF Nc1nc(OCC2CC2)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)S3)c2n1 27628923 NVPMZVUNJLJNNH-AEJSXWLSSA-N 337.405 0.555 0 1 ECAF NCCCCOC(=O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)CS1 26490460 VTBSZPIKMDFTRQ-GHMZBOCLSA-N 344.393 0.306 0 1 ECAF CC(C)(C)CN1CC2(C1)CN(S(C)(=O)=O)C[C@H]1COCCN12 2356604054 ORTDRDKLNGXWJO-ZDUSSCGKSA-N 331.482 0.063 0 1 ECAF COCC(=O)NCCc1c[nH]c2ccc(NS(C)(=O)=O)cc12 198452953 OKWFTHSFHJCVSS-UHFFFAOYSA-N 325.390 0.845 0 1 ECAF CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](C)[C@H](NC(C)=O)[C@H]1O 238751101 BPWWEBGSEQVPKN-YTWYBYMMSA-N 336.388 0.318 0 1 ECAF Cc1cccc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c12 587219753 LMYDYDBBPUSQRH-GXSJLCMTSA-N 348.359 0.175 0 1 ECAF CCCNC(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)OC)CC[C@@H]21 95886413 LLYGNRGSZXUGSI-ZOBORPQBSA-N 344.408 0.278 0 1 ECAF NCCCCOC(=O)OC[C@H]1O[C@H](n2ccc(N)nc2=O)CS1 26490471 VTBSZPIKMDFTRQ-QWRGUYRKSA-N 344.393 0.306 0 1 ECAF CN1CC[C@@H]2[C@H]1C(=O)NC[C@@H](CCC(=O)NCc1ccco1)N2C 2356812308 BTHLYVXDFIALAS-XPKDYRNWSA-N 334.420 0.179 0 1 ECAF COc1ccccc1-c1c(CN)c(N)nc2c1c(=O)n(C)c(=O)n2C 38223874 CMTNDUWGFAHFSE-UHFFFAOYSA-N 341.371 0.349 0 1 ECAF COC(=O)CNC(=O)c1ccc(-n2ncc3c(N)ncnc32)cc1 40864352 LUYFJZMXYPTBJD-UHFFFAOYSA-N 326.316 0.301 0 1 ECAF Cc1nnc(N2CC[C@H]3C[C@H](C(=O)N4CCOCC4)O[C@@H]3C2)s1 299843140 MXDBRSYHNGJKHL-YNEHKIRRSA-N 338.433 0.689 0 1 ECAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@@H](O)CO)N1 587830139 BJKMNCYHKGVPLX-WCDAPOTHSA-N 334.185 0.663 0 1 ECAF CN(C)S(=O)(=O)c1cccc(-c2nc(S(C)(=O)=O)n[nH]2)c1 1857638325 ZPOOWGCPYLVPJW-UHFFFAOYSA-N 330.391 0.126 0 1 ECAF CN1C(=O)N[C@@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]21O 14415432 MPASKXAEPUAMBS-WOUKDFQISA-N 341.165 0.020 0 1 ECAF biogenic Cc1ccccc1OCC(=O)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O 18324015 YSBRSZUDCWLCHW-NEBZKDRISA-N 328.324 0.343 0 1 ECAF CCSc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nsc12 1648889 HQOVFJJHZKZBQH-OIBQRHFYSA-N 329.403 0.352 0 1 ECAF Cn1ccnc1CNCC1(COc2cccnc2)C[C@H](O)[C@@H](O)C1 2356298466 FCCXWWMNXZXMHE-GJZGRUSLSA-N 332.404 0.486 0 1 ECAF CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O 102989809 LGGOIMAXQUUDCN-JHVPGQBHSA-N 338.356 0.945 0 1 ECAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N)C[C@H]1C(=O)O 28714448 GFEKZUVHHAAKLX-DCAQKATOSA-N 329.397 0.549 0 1 ECAF O=C(NCC1(COc2cccnc2)C[C@@H](O)[C@H](O)C1)c1ccno1 2356318205 YQBKYRCBQHJLQD-CHWSQXEVSA-N 333.344 0.380 0 1 ECAF O=C(Cn1cnnn1)N1CCC[C@@H](N2CCc3ccccc3C2)C1 23159605 SLPWHDMZLYXRAV-MRXNPFEDSA-N 326.404 0.722 0 1 ECAF Cc1c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2nc(N)nc(O)c12 25966700 DELHTCXMMIFCPQ-VIFPVBQESA-N 348.315 0.274 0 1 ECAF CC1=C(C(N)=O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@H]2SC1 16030512 YAELWIUOZJJGJT-BLLLJJGKSA-N 331.397 0.388 0 1 ECAF biogenic COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@]1(O)CC[C@H](O)[C@@H]3O 96085995 DFOCCDUEYLZMRH-UQCMEYCASA-N 335.356 0.085 0 1 ECAF COC(=O)[C@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1 96911002 RSQWCYAUWUITMC-NSHDSACASA-N 330.392 0.865 0 1 ECAF C[C@@H]1[C@H](O)C[C@@H]2[C@]1(O)[C@@H](O)C[C@@]13C[C@@H](CC[C@H]1[C@@]2(C)O)[C@](C)(O)C3 299805792 DRVDVCCXGMHXKM-RISMGPTJSA-N 340.460 0.807 0 1 ECAF O=c1cnc2cnc(N3CCNCC3)nc2n1Cc1cccs1 4238476 GPWWQIIATJCZNE-UHFFFAOYSA-N 328.401 0.706 0 1 ECAF O=C1C2=C(SCCS2)C(=O)N1C[C@@H](O)CN1CCCCC1 103281044 NTOYOZDMALLHSF-JTQLQIEISA-N 328.459 0.894 0 1 ECAF Brc1ccc([C@@H]2CNCCNCCNCCN2)cc1 29126254 PMHQOZDRESODFL-AWEZNQCLSA-N 327.270 0.862 0 1 ECAF CS[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@@H]1O 28098924 HJMZJOPXJWWZSK-ZSAUSMIDSA-N 337.401 0.288 0 1 ECAF CC(=O)c1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1 39333578 MJUGSOPGABZHML-UHFFFAOYSA-N 328.664 0.589 0 1 ECAF CC(=O)O[C@H]1[C@@]2(C)C(=O)OC[C@@]2(C)[C@@]2(O)CC[C@]3(C)OC(=O)C[C@@]132 39137272 XBXBHWWUIPMADO-ACPRQPMVSA-N 338.356 0.718 0 1 ECAF biogenic,in-vitro NC(=O)Cn1cc(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)cn1 149935853 ZTLALBZROUPCEA-UHFFFAOYSA-N 337.343 0.660 0 1 ECAF CO[C@@H]1O[C@H](COc2nc(N)nc3nc[nH]c23)[C@@H]2OC(C)(C)O[C@@H]21 261097167 FPLJRJIYPOHRBH-NNXMZFEESA-N 337.336 0.205 0 1 ECAF Cc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@H]1O 2356309337 XYAKCJPFAXEUJZ-IRWJRLHMSA-N 347.419 0.660 0 1 ECAF COc1ccc(C(=O)N2CC(=O)N(C3CCC3)C[C@H](O)C2)c(OC)c1 105849669 HOSDLAULPVSPNP-CYBMUJFWSA-N 348.399 0.902 0 1 ECAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3ccnc3)[C@@H]2O)c1 2356297604 WPSGMRYCIJTZML-UUAJXVIYSA-N 331.372 0.707 0 1 ECAF CC1CCN([C@@H]2[C@H](CNCc3ccccn3)O[C@@H](CO)[C@@H]2O)CC1 2356874252 YUEDWGYVVNFAMV-FJIDUMEYSA-N 335.448 0.392 0 1 ECAF CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1 95920951 KFYARNZFJDIZMC-CABCVRRESA-N 329.356 0.940 0 1 ECAF in-vitro CO[C@@H]1CCC[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963218840 JJDSHWIZSZOYPJ-NLNKHKNDSA-N 344.415 0.952 0 1 ECAF CCOC(=O)[C@@H]1N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(C)C 26834328 UOOFRLCWDBIHLZ-YNEHKIRRSA-N 327.425 0.193 0 1 ECAF COC[C@]1(O)CC[C@H](C(C)C)[C@H](C=C(CO)C(=O)O)[C@@H]1C(=O)O 2356676766 XQFNJUGBCKSQRI-OQMKEHIESA-N 330.377 0.750 0 1 ECAF C[C@]1(C(=O)NCCN2CCOCC2)C=CCN1C(=O)c1ccccc1 33913739 LEFRKFQIRCQYGZ-LJQANCHMSA-N 343.427 0.906 0 3 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1cnn(C)c1 618014754 IXRSXBHJTVNNNN-NVBFEUDRSA-N 328.376 0.567 0 1 ECAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@H](O)CO)N1 587830140 BJKMNCYHKGVPLX-YLJLNXRRSA-N 334.185 0.663 0 1 ECAF Cc1cc2c(cc1O)[C@@]1(C[C@H]3C[C@@H](O)[C@@H](C1)N3C)N[C@H](C(=O)O)C2 963466817 FPUZDCBWZFUYEP-LRYCJUJYSA-N 332.400 0.722 0 1 ECAF CN1CC[C@@H]2C[C@H](O)[C@H]3OC(=O)c4c(cc5c(c4O)OCO5)[C@H]3[C@@H]21 1772635264 BLDWBTXUTAIWSY-TZBUPLKMSA-N 333.340 0.828 0 1 ECAF CN1CCC(N[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(Cl)cn3)[C@@H]2O)CC1 2356297607 WQRKHGVLLFYJJX-RYPNDVFKSA-N 342.827 0.246 0 1 ECAF NCCNc1cc2c(cc1F)c(=O)c(C(=O)NCCO)cn2C1CC1 73196194 GHOOCGCTBBXNJP-UHFFFAOYSA-N 348.378 0.568 0 1 ECAF Nc1nc(N)c2c(ccc3c2cnn3S(=O)(=O)N2CCCC2)n1 45168480 WGXLLYOJKOTOEK-UHFFFAOYSA-N 333.377 0.333 0 1 ECAF OC[C@H]1O[C@H](n2cnc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O 49017267 UXKNTUXJYSDVTH-PBFTVQBMSA-N 334.357 0.166 0 1 ECAF C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN 82083244 LHYSRLSCWLGXDP-VIFPVBQESA-N 347.327 0.691 0 1 ECAF COCCNc1nc(N2CCN(c3ncccn3)CC2)ncc1C 82203092 HGCVJXMNQZBZAV-UHFFFAOYSA-N 329.408 0.960 0 1 ECAF CCCN(C)[C@H]1CN(Cc2cn(CCCOC)nn2)S(=O)(=O)C1 96020963 DSUVJTQSADCJNP-AWEZNQCLSA-N 345.469 0.170 0 3 ECAF Cc1cc2c(cc1O)[C@H](c1cn(CCO)nc1C)N[C@H](C(=O)O)C2 963474590 WPDHNLLFBBMXDN-GOEBONIOSA-N 331.372 0.886 0 1 ECAF 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COCc1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCc2ccccc2)nn1 2356845447 OEYOLQRSALWPMA-VQHPVUNQSA-N 330.388 0.922 0 1 ECAF C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@H]1CCCO1 35375704 JKRZCVYVJJOMJQ-WQVCFCJDSA-N 331.416 0.501 0 3 ECAF Nc1nc(N2CCCC2)c2ncn([C@@H]3C[C@H](O)[C@H](CO)S3)c2n1 40510609 STEDNUCJLVJHEM-GUBZILKMSA-N 336.421 0.366 0 1 ECAF Cc1nc2[nH]c(CNCCNCC(=O)O)nc2cc1Br 587229089 NPVDDIRCRMVMBJ-UHFFFAOYSA-N 342.197 0.793 0 1 ECAF Cn1nnc(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)n1 13863004 WTOYBPNNSPMHKZ-UHFFFAOYSA-N 327.131 0.638 0 1 ECAF CCN1C(=O)[C@H]2C=CC=C3C(S(=O)(=O)NCCCO)=CC=C1[C@@H]32 1857766159 CWCSZASIRDYNLD-WFASDCNBSA-N 336.413 0.660 0 1 ECAF CO[C@@H]1[C@@H](Oc2cccc(C=CCO)c2)O[C@H](CO)[C@H](OC)[C@H]1O 2356419387 QCSNPRWLVXLXTG-NRKLIOEPSA-N 340.372 0.179 0 1 ECAF O=C(NCCN1CCCCC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 28820098 JEZNDGLERISEDL-XQHKEYJVSA-N 339.392 0.176 0 1 ECAF COC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3C)C[C@@H](O)[C@@H]1O 14709609 KKDRWPXURHZONK-NGOSSMBMSA-N 347.411 0.925 0 1 ECAF biogenic CNC(=O)[C@@H]1CNCCN1C(=O)c1ccc(C(F)(F)F)nc1C 299843850 ZPRIZOQXEAZMMU-JTQLQIEISA-N 330.310 0.569 0 1 ECAF O=S(=O)(NCc1nc2ncc[nH]c-2n1)c1ccc2c(c1)OCCO2 586942520 WVWFELWVPJABOB-UHFFFAOYSA-N 347.356 0.554 0 1 ECAF CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)NC2CC2)C1 1772614246 NEDBYJPBUBZBCT-PHIMTYICSA-N 336.421 0.512 0 1 ECAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cc(F)ccc1O 115071169 WSLWZJKHHSBBIB-UHFFFAOYSA-N 348.334 0.632 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C=O)n3)c(F)c2)C(=O)O1 28108101 YGROSHHQSAIRSM-NSHDSACASA-N 347.306 0.680 0 1 ECAF O=C(c1ccccc1)N1C[C@H]2COCCN2C2(C1)CN(C1COC1)C2 2356447241 XZOIFRUTBJQRTL-INIZCTEOSA-N 343.427 0.296 0 1 ECAF O=C1NCC2(CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28761984 SUMKWEBIWRCMOI-DOMZBBRYSA-N 334.372 0.762 0 1 ECAF CC[C@@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCN(C=O)CCCN12 70454162 TYRJPNHABXLXHV-IXDOHACOSA-N 337.464 0.905 0 1 ECAF biogenic,in-vitro CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 45370991 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332.312 0.550 0 1 ECAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)O)O[C@@H]2CO)cc1 95675147 BRLNHSCHDPURAU-MRVWCRGKSA-N 343.401 0.657 0 1 ECAF CCN1C(=O)[C@](O)(Cc2nn[nH]n2)c2cc(Br)ccc21 653758596 AEYMFEWJXGQRAT-LBPRGKRZSA-N 338.165 0.759 0 1 ECAF CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1 218165 MWXXVGSUCFOTPY-GFCCVEGCSA-N 333.454 0.190 0 3 ECAF O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccncc1Cl 2356295147 GBFAUGKLWDGRTE-FQKPHLNHSA-N 336.779 0.747 0 1 ECAF O=C(NCc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356311259 YZQORDMXORUEFU-OWYFMNJBSA-N 344.371 0.408 0 1 ECAF CCc1nnc(NC(=O)NCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 3905347 VVQJTXYOVPTGQU-CBZSFBHOSA-N 347.400 0.987 0 1 ECAF CCC=C(C)[C@H](O)[C@H](C)C(=O)NCC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)O 2356519625 JNKVBUQSDAHKDQ-YLXLXVFQSA-N 343.420 0.743 0 1 ECAF CCNC(=O)N[C@H]1CN(CC(=O)NCc2ccccc2C)C[C@@H]1OC 69902636 TWOIWSODXCMOIC-HOTGVXAUSA-N 348.447 0.630 0 1 ECAF O=C1N=C(c2cccnc2)N(NS(=O)(=O)c2ccccc2)C1=O 40846589 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N[C@@H](CCC[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O)C(=O)O 1857645504 KCCHWBJKDKYLBH-BNDLJXMOSA-N 337.328 0.984 0 1 ECAF NC(=O)C1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1 4019754 JHRRPFUZLHRFOV-UHFFFAOYSA-N 346.362 0.426 0 1 ECAF CN1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)CC1 2356298269 IGSCSJMEIQTNMZ-GVDBMIGSSA-N 346.475 0.967 0 1 ECAF Cc1c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2nc(N)nc(N)c12 25971385 AUDXDSRGCVXLIU-VIFPVBQESA-N 347.331 0.150 0 1 ECAF COc1cc(NC(=S)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3O)cc(OC)c1 2356850675 PSFRAIFRTWPTEC-YIYPIFLZSA-N 340.401 0.517 0 1 ECAF O=C(NCc1ccncc1)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61927352 HTYGABQTMALGCE-RWMBFGLXSA-N 335.385 0.651 0 3 ECAF COc1cc2c(C)c(CC(=O)NCCO)c(=O)oc2c(C=O)c1O 219851250 UPCUOFCLLQRWJF-UHFFFAOYSA-N 335.312 0.279 0 1 ECAF Cc1cn2c(nc3c2c(=O)n(CCO)c(=O)n3Cc2ccccc2)[nH]1 40873572 QUMHJHHGEFMRTL-UHFFFAOYSA-N 339.355 0.488 0 1 ECAF CN(C)C(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]1O2 96083573 XPBNTMBWECWZIB-QLFBSQMISA-N 338.429 0.694 0 1 ECAF COc1cncc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586939417 OFINEBZVZPPXHR-MRVPVSSYSA-N 336.377 0.740 0 1 ECAF O=C(OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O)c1ccccc1 985460 UDIXPZFDRWDWAJ-RUZUBIRVSA-N 330.296 0.120 0 1 ECAF C[C@H](NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(C(=O)O)CC1 26254560 JYPKZCHKMNNJQD-JTQLQIEISA-N 346.387 0.412 0 1 ECAF CC(C)C(=O)N1C[C@H]2COCCN2C2(C1)CN(C1CCOCC1)C2 2356314303 YUYLTPUYPVXNOM-INIZCTEOSA-N 337.464 0.419 0 1 ECAF CO[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3ccc(N(C)C)cc3)CO[C@H]21 2356852072 QMWMISUTZWLBAG-XGUBFFRZSA-N 331.376 0.760 0 1 ECAF CSC[C@H](O)[C@@H](CO)CN(C)Cc1c[nH]c2c(N)ncnc12 84714890 BZDYVYRPKNQSFW-MNOVXSKESA-N 325.438 0.304 0 1 ECAF CCC(=O)N[C@@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO 95907641 PXKHQBILDJSPHW-RBSFLKMASA-N 339.440 0.165 0 1 ECAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCN)O[C@@H]2CO)c1 95677942 FUQFZQORNFVFMN-BYCMXARLSA-N 344.433 0.231 0 1 ECAF C[C@H]1C[C@@]2(O)C(=O)O[C@@H]3CCN4CC[C@H](COC(=O)[C@]1(C)[C@H]2C)[C@H]34 238744272 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CC1=C[C@]23C(=O)[C@@H](C=C(CO)C[C@]2(O)[C@H]1O)[C@@H]1C(C)(C)[C@]1(O)C[C@H]3C 238762143 WUWIUEURLHJKBN-WJHRLJQVSA-N 348.439 0.959 0 1 ECAF CN(C)S(=O)(=O)c1cccc2nc(C[C@@H](O)CC(=O)O)[nH]c12 586891078 QEQNHRJFDWOCOT-MRVPVSSYSA-N 327.362 0.191 0 1 ECAF O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1 169712585 WGYVNLWYYLACQQ-UTUOFQBUSA-N 343.343 0.504 0 1 ECAF CC(C)(CC(=O)Nc1c[nH]cc(C(=O)O)c1=N)NC(=O)[C@H]1CCNC1 1911586873 YBFUAEYHTQMBMR-VIFPVBQESA-N 349.391 0.025 0 1 ECAF CC(C)(C)C(=O)N1CCN2[C@H](C1)CN(S(C)(=O)=O)CC2(C)C 2356544588 VEKDSHRCDVTCDZ-GFCCVEGCSA-N 331.482 0.599 0 1 ECAF C[C@H](O)CC[C@H](O)C=CC(=O)O[C@@H](C)CC[C@@H](O)C=CC(=O)O 2356719121 ORRRSPCMMIBQHB-XDQVBPFNSA-N 330.377 0.778 0 1 ECAF O=C(O)CNC(=O)c1ncc(-c2cn(-c3ccccc3)nn2)cc1O 1857752614 PVWKKNBKRFXECJ-UHFFFAOYSA-N 339.311 0.849 0 1 ECAF Nc1nc(OCCCCO)nc2c1nc(O)n2CC1CCNCC1 1911577272 UHZUTWCMVCFVBR-UHFFFAOYSA-N 336.396 0.265 0 1 ECAF CNC(=O)[C@H](c1ccccc1F)N1CCC[C@@H]1C(=O)N1CCOCC1 2356425294 CEKSFIRSAKHRBN-CVEARBPZSA-N 349.406 0.936 0 1 ECAF CNC(=O)c1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 29417363 HDZZVBSQIZPFRO-TXJQQHPJSA-N 326.396 0.852 0 1 ECAF COc1cnc(N2CC(N3CCOCC3)C2)nc1-c1ccnn1C 20862933 XEMLBWBODHKSFX-UHFFFAOYSA-N 330.392 0.407 0 1 ECAF NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1 27626779 QSTBBPFYHIWPJJ-UHFFFAOYSA-N 327.388 0.987 0 1 ECAF O=C(N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21)N1CCOCC1 2356821637 GDCUYZWHORZJMO-QBPKDAKJSA-N 348.399 0.780 0 1 ECAF CN1CCN(C[C@H]2N=c3cccc4c3=C(c3ccccc3-4)[N+]2=O)CC1 64446587 ZVVSKZYFSXJGFS-SFHVURJKSA-N 333.415 0.809 0 1 ECAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NS(C)(=O)=O)CN(C)C(=O)C1 2356321718 MMTGMVORQAARGG-QWHCGFSZSA-N 347.481 0.421 0 1 ECAF CC(=O)N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]12 3838975 DPBVPISOBBYSNG-XHSDSOJGSA-N 340.383 0.314 0 1 ECAF O=C(Cn1nc(-c2ccccc2)ccc1=O)NC[C@@H]1COCCO1 4375254 RMZJUCKEEMTRCS-CQSZACIVSA-N 329.356 0.442 0 3 ECAF COCC(=O)N1CCN2C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]2C1 25430429 XMLOONNAEJZUON-JSGCOSHPSA-N 331.372 0.869 0 1 ECAF biogenic O=C(CC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O 29133391 LJAXGJBYVWHDJA-MRVPVSSYSA-N 344.232 0.856 0 1 ECAF biogenic NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCOCC3)o2)cc1 473132447 SOQNRUUJLGNHDG-UHFFFAOYSA-N 337.357 0.461 0 1 ECAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1 587043942 VKPBQVIEWNUQOW-LLVKDONJSA-N 340.430 0.717 0 1 ECAF CN(CC(=O)N1CCC[C@H]1C(N)=O)C(=O)CCCc1ccccc1 1857539085 YTUJOOFUTUBXSO-HNNXBMFYSA-N 331.416 0.944 0 1 ECAF CCc1ccc(NS(=O)(=O)C=c2nc(O)n3cccc3c2=O)cc1 1857575603 WJFJDJFNVIYMNU-UHFFFAOYSA-N 345.380 0.861 0 1 ECAF Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNC1CCC(C(=O)O)CC1)N2 29203549 BXDVLMIXXAFJOR-UDNWOFFPSA-N 336.396 0.181 0 1 ECAF COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](C)[C@@H]1O 2356597598 NJRVAVUFDBKTDN-PWSPDLBXSA-N 342.388 0.074 0 1 ECAF COC(=O)[C@@H](N)Cc1nc(Br)[nH]c1Br 299834002 SNQYTGHXMBMIEJ-VKHMYHEASA-N 326.976 0.978 0 1 ECAF CC(C)N1[C@@H](C(=O)NCCN(C)C)C[C@H]2CN(c3ncccn3)C[C@@H]21 299842779 YHPZJAVDVLJLNK-XHSDSOJGSA-N 346.479 0.442 0 1 ECAF COC(=O)c1cc(Br)c2[nH]c([C@H](O)[C@@H](O)CO)nc2c1 586894317 ZWNXHDNAEUXAEE-WCBMZHEXSA-N 345.149 0.499 0 1 ECAF COc1ccc2cc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)ccc2c1 1857753610 ZOOUMQYUSBXRNQ-KSZLIROESA-N 340.383 0.801 0 1 ECAF O=C(CN1CCC(O)(c2ccc3c(c2)OCO3)CC1)N1CCOCC1 4967533 ISIXSPQUWWWHBO-UHFFFAOYSA-N 348.399 0.558 0 3 ECAF CCN(C)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl 26022287 SSMRIBOVWBHHCM-UHFFFAOYSA-N 344.780 0.215 0 1 ECAF CC(=O)N[C@H](CS[C@@H]1CC(=O)O[C@@H]1CCCCC(=O)O)C(=O)O 2356655853 NLUKKAJWEQUYID-GMTAPVOTSA-N 347.389 0.638 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCCN(C)C1CC1 618013304 SFRRHYFCAYZBOA-JDFRZJQESA-N 345.447 0.405 0 1 ECAF CC[C@H](O)[C@H]1C=CC[C@H]2CC(=O)NCCCCN(C=O)CCCN21 33833228 TYRJPNHABXLXHV-BBWFWOEESA-N 337.464 0.905 0 1 ECAF biogenic O=C(N[C@H](Cn1cc(Cl)c(O)nc1=O)C(=O)O)c1ccccc1 2356286362 OIVZEJLKHFGZRZ-SNVBAGLBSA-N 337.719 0.486 0 1 ECAF O=c1cnn(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]1 26021388 FQSVSOJGRJEOOO-UHFFFAOYSA-N 336.373 0.095 0 1 ECAF Cc1cccc(OCC2(CNCc3nccn3C)C[C@H](O)[C@@H](O)C2)n1 2356298624 PLJJHSKNOAITSE-GJZGRUSLSA-N 346.431 0.794 0 1 ECAF CC(C)C[C@]12NC(=O)[C@]3(O)C(=O)C[C@@](Cc4ccccc4)(O[C@@H]13)O2 2356790126 FEPIGCHGRQCINI-OWLYRPNTSA-N 331.368 0.917 0 1 ECAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ccnc32)[C@H](O)[C@@H]1O 32016594 YBZHWDBTBCHQTH-XKVFNRALSA-N 334.376 0.397 0 1 ECAF CS(=O)(=O)N1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2C1 4235997 NMOUGJTWAPEITA-LLVKDONJSA-N 343.792 0.378 0 1 ECAF biogenic CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(O)nc(S)nc2[nH]1 587202351 DBPWJJJNSJWVJZ-ZCFIWIBFSA-N 338.393 0.426 0 1 ECAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccnc(N)c2[nH]1 586957966 GHZNLUJYRVJBIM-AWEZNQCLSA-N 333.373 1.009 0 1 ECAF O=C(CCC(=O)N1CCC[C@H]1C(=O)N1CCCC1)N1CCOCC1 13648151 NOWXRRGIYGHCPX-AWEZNQCLSA-N 337.420 0.239 0 1 ECAF CN(C)Cc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCCC2)nn1 2356298579 LWNGNAVUMSWODO-HYVNUMGLSA-N 346.479 0.673 0 1 ECAF Cn1cccc1C(=O)N[C@@H]1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@H]2C1 2356316457 KUQDRZIHOXAFIV-KWCYVHTRSA-N 330.388 0.119 0 1 ECAF CN1C[C@H](NC(=O)CCC(=O)O)C[C@H]1c1nc(-c2ccncc2)no1 2356526786 LLIJLEMLSNLUPO-NEPJUHHUSA-N 345.359 0.858 0 1 ECAF Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCC2CCOCC2)n1 2356571006 CXWFXHCJDYPXEK-BSDSXHPESA-N 335.448 0.702 0 1 ECAF O[C@@H]1[C@@H](NCc2ccc3c(c2)OCO3)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356599458 AGVRKJIBVSHVDH-JJTUDDRGSA-N 345.355 0.427 0 1 ECAF OC[C@@H]1O[C@H](n2cnc3c(-c4ccsc4)ncnc32)[C@@H](O)[C@H]1O 40576266 UXKNTUXJYSDVTH-FNYBSCSFSA-N 334.357 0.166 0 1 ECAF C[C@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 13153305 YIZYRSAPVHEIOK-JZZPARLMSA-N 330.384 0.287 0 1 ECAF O=C(OC[C@H]1O[C@@H]2[C@H](Oc3nc(=O)ccn32)[C@@H]1O)c1ccccc1 4012704 UDIXPZFDRWDWAJ-FMKGYKFTSA-N 330.296 0.120 0 1 ECAF O[C@@H](c1ccccc1)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1 28017467 UPXFWFWQBYYVKI-ICUGJSFKSA-N 332.352 0.586 0 1 ECAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCC2CC2)n1 2356300848 YPYPYLAUNVSHIX-YLFCFFPRSA-N 335.448 0.566 0 1 ECAF Cc1c(C(=O)c2c[nH][nH]c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1 138821888 MORYTQKMUXZOHD-UHFFFAOYSA-N 349.368 0.770 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)C2)cc1/C=C/Br 5809259 KAVDAMFOTJIBCK-YLTSPFDWSA-N 331.166 0.207 0 1 ECAF COc1ccccc1CNC(=O)Cn1nnnc1CN(C)C(C)C 12028441 UHGGRRMWXJESDU-UHFFFAOYSA-N 332.408 0.838 0 3 ECAF CCc1nc(C(=O)N[C@@H](C)C(=O)OCCOCCN(C)C)cs1 82070852 SCEXGLYFEOFRJH-NSHDSACASA-N 343.449 0.945 0 1 ECAF CC(C)NC(=O)[C@H]1CCc2nnc(CNC(=O)c3cccnc3)n21 299849834 CHUWLGUAHTZEEW-GFCCVEGCSA-N 328.376 0.615 0 1 ECAF O=C(Nc1cccc(F)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cncn2)[C@H]1O 2356297396 SZGRQIMRHPKKCM-POQQGIQPSA-N 349.322 0.265 0 1 ECAF C[C@H](NC(=O)[C@H]1CCCN1c1nc2ccccc2c(=O)o1)C(N)=O 27526527 VSBUFMMQEDKIMI-JOYOIKCWSA-N 330.344 0.147 0 1 ECAF O=P(O)(O)C(CNc1ncnc2ncccc12)P(=O)(O)O 299835970 XFSUYQGTOPMESG-UHFFFAOYSA-N 334.165 0.118 0 1 ECAF CN(C)S(=O)(=O)c1cccc2nc([C@H]3CSCC(=O)N3)[nH]c12 587042198 JLKPWIJSDWLSGT-SECBINFHSA-N 340.430 0.717 0 1 ECAF CC(C)[C@H](Cc1ccccc1)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356636511 KWYIMRIRKKNLKX-XFQLPGMZSA-N 340.372 0.163 0 1 ECAF COC[C@H](OC)[C@H](OC(C)=O)[C@H](OC)[C@H](COC)N(C)C(C)=O 238735701 TZHLYKLJDVRHJC-XQLPTFJDSA-N 335.397 0.088 0 1 ECAF CC1(C)C[C@@]12NC(=O)N(CCNS(=O)(=O)c1cccs1)C2=O 299871634 YXQIWTLBCCCYLG-ZDUSSCGKSA-N 343.430 0.747 0 1 ECAF CN(CC(=O)c1c(CO)[nH]c2ccccc12)CC(=O)N1CCOCC1 473154668 KAANUQQTPNRUIG-UHFFFAOYSA-N 345.399 0.634 0 1 ECAF Cc1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2c1 587217988 DTHNATUZKSCVKL-MWLCHTKSSA-N 348.359 0.695 0 1 ECAF CCC(=O)NC[C@H]1[C@@H](C(=O)O)[C@@H](N)CN1C(=O)N(CC)C(C)C 169322282 ZTZVWOVEXQYKFM-GVXVVHGQSA-N 328.413 0.075 0 1 ECAF CO[P@@](=O)(O)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)O1 169351357 PDFRETBSCHHGRG-SFYZADRCSA-N 327.237 0.626 0 1 ECAF N[C@H](CCCCNC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)O 50027988 REJKISVMGFTRTQ-ZIAGYGMSSA-N 332.404 0.736 0 1 ECAF endogenous,in-vitro Cc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103252020 UQQQHAFXXLQKCR-UGKPPGOTSA-N 344.165 0.114 0 1 ECAF Nc1ccn([C@@H]2C=C[C@H](CO[P@](=O)(O)c3ccccc3)O2)c(=O)n1 26654033 FRGKTZGGBKZCKW-RISCZKNCSA-N 349.283 0.807 0 1 ECAF O=C(O)c1cc(Br)cc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c12 586890187 NQUGEGDLBQLAEY-JGVFFNPUSA-N 345.105 0.503 0 1 ECAF CCn1cc(-n2cc3[nH]c(N4CCC(O)CC4)ncc-3c2=O)cn1 1857590490 VFKLYLZBTKOHAP-UHFFFAOYSA-N 328.376 0.843 0 1 ECAF CC(=O)O[C@@H]1[C@H](O)C(C)=CC[C@]12[C@@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O 2356335354 YCSRFLMEGDYMGX-SGNPMORKSA-N 340.372 0.532 0 1 ECAF CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O 58591498 XVZCXCTYGHPNEM-IHRRRGAJSA-N 341.452 0.966 0 1 ECAF O=C(C[C@H]1C/C=C\CCC(=O)OC[C@H]2CCCN2C1=O)NCCO 61948610 NAILRGIEFYZAOT-KOMGFDSOSA-N 338.404 0.376 0 3 ECAF CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O 28654987 WGDDMZFVKNOORS-GJZGRUSLSA-N 335.404 0.456 0 1 ECAF COc1cccc(-c2c(CN)c(N)nc3c2c(=O)n(C)c(=O)n3C)c1 38266845 WXWFNEBRVXUMEU-UHFFFAOYSA-N 341.371 0.349 0 1 ECAF CCOC(=O)[C@H](C)Nc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C 82204046 UPULAZNQQGGOEK-RYUDHWBXSA-N 335.408 0.850 0 1 ECAF NC(=O)NCCC[C@H](N)c1nc2nc(Br)c[nH]c-2n1 587260080 PWEAIEOPFZRHSN-YFKPBYRVSA-N 328.174 0.515 0 1 ECAF N[C@H](CC[P@](=O)(O)[C@@H](O)c1ccc(/C=C/C(=O)O)cc1)C(=O)O 1772593528 QKKOTCXCHRJFNS-ZCGNALJPSA-N 343.272 0.848 0 1 ECAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NCc1cccnc1 4057366 CMUJCJPDWYCUIT-XRGAULLZSA-N 325.368 0.895 0 1 ECAF Cc1nc2sccn2c(=O)c1S(=O)(=O)NCc1ccncc1 20177661 IFTQHOWERQOKFG-UHFFFAOYSA-N 336.398 0.938 0 1 ECAF NC(=O)c1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1 28088703 GTGLKYNQQIEKGJ-UHFFFAOYSA-N 346.411 0.327 0 1 ECAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](N)CO[C@@H]23)c1 2356853585 RHRQKYFZKSKKCD-SYQHCUMBSA-N 336.344 0.905 0 1 ECAF Cn1cccc1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c1=O 34987853 NVCRXJPNGIMSHM-QKPPEBSVSA-N 339.399 0.080 0 1 ECAF COCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@H](C)CN2 82212341 XIZUIXUSAUZZCF-SECBINFHSA-N 334.332 0.488 0 1 ECAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccncc2)O1 95886069 QVUYLYKCJTWWHI-LUKYLMHMSA-N 349.431 0.327 0 1 ECAF CCC(CC)OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 95554297 WDHRVOLYEUESBJ-YYIAUSFCSA-N 333.469 0.511 0 1 ECAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 257555810 UNNZZQOFLFJJJZ-VILKCFAHSA-N 341.360 0.139 0 1 ECAF endogenous,in-man CC(C)(C)OC(=O)O[C@H]1C[C@H](n2cc(F)c(O)nc2=O)O[C@@H]1CO 653741159 HPJFEWSCPRPMIZ-IVZWLZJFSA-N 346.311 0.688 0 1 ECAF N=C(N)NC(=O)Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1 1772621341 CWAXYGNWILKWPM-UHFFFAOYSA-N 340.387 0.532 0 1 ECAF COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O 13347539 KCOKHEIACSQLBQ-YEZKRMTDSA-N 327.720 0.887 0 1 ECAF in-vitro CCOC(=O)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 14443993 UNNZZQOFLFJJJZ-LQHIQZRBSA-N 341.360 0.139 0 1 ECAF endogenous,in-man CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]1C 7998263 TVBDZXNQSRTUEA-MKOMRTEQSA-N 327.377 0.825 0 1 ECAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@H](NC(C)C)[C@@H]2O)cc1 2356771183 RVEKRCSHYLZODM-KKUMJFAQSA-N 328.434 0.400 0 1 ECAF CC[C@H]1Cn2c(c(NCCC(C)C)c(=O)n(CC(=O)OC)c2=O)N1 82207849 WOSRPZZFXQSDCX-NSHDSACASA-N 338.408 0.845 0 1 ECAF Cn1c(=O)cnn(CCCN2CCN(c3ccccc3F)CC2)c1=O 299830132 MWXYMGWHEZTVQG-UHFFFAOYSA-N 347.394 0.293 0 1 ECAF CNS(=O)(=O)c1cc(-c2nc3nc(Cl)c[nH]c-3n2)n(C)c1 586947585 UQFJSUCUSKUDEL-UHFFFAOYSA-N 326.769 0.872 0 1 ECAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@H](O)CO)N1 587830137 BJKMNCYHKGVPLX-RDZIJCNDSA-N 334.185 0.663 0 1 ECAF O=C(Cn1nc(-c2ccccc2)ccc1=O)NC[C@H]1COCCO1 4375256 RMZJUCKEEMTRCS-AWEZNQCLSA-N 329.356 0.442 0 3 ECAF COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)[C@H]1C[C@H]1OC2=O 195390494 NAKLYQWJSWAGRL-IRJFZIDTSA-N 334.324 0.654 0 1 ECAF CC(=O)O[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C 238763592 YFQPDKABPCMKCA-OFSOMGBPSA-N 341.404 0.244 0 1 ECAF CCCN(C)[C@@H]1CN(Cc2cn(CCCOC)nn2)S(=O)(=O)C1 96020962 DSUVJTQSADCJNP-CQSZACIVSA-N 345.469 0.170 0 3 ECAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCC2CC2)n1 2356300843 YPYPYLAUNVSHIX-HZMVEIRTSA-N 335.448 0.566 0 1 ECAF CC1(C)S[C@@H](C(=O)O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)S1 66074914 RUJMQRWYLZLSIT-UBKIQSJTSA-N 337.375 0.068 0 1 ECAF CC(=O)O[C@@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@]2(C)[C@@H]1C 2356519798 PKTIIRCZPABZBR-JRJUVVDSSA-N 340.372 0.412 0 1 ECAF O[C@@H]1[C@@H](NCc2ccncc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356746517 BXWBCIAARBUOTI-KHMAMNHCSA-N 336.779 0.747 0 1 ECAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc2ccccc2c1 2356836777 LDNVZNMXAFPGPV-KLHDSHLOSA-N 335.381 0.645 0 1 ECAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCC1CC1 95904552 GFBXAGAOAWGXRH-XHSDSOJGSA-N 347.415 0.636 0 1 ECAF Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1N[C@@H]1CCSC1=O 299882920 QNQUYLOSXYISGV-GHMZBOCLSA-N 335.433 0.931 0 1 ECAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)CC2=O 587472506 IUBZEXHSUQWOQI-MIGQKNRLSA-N 339.388 0.110 0 1 ECAF CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C3CCC(F)(F)CC3)C2)C1=O 2356290234 MJUWHJAOJPOVIH-RYUDHWBXSA-N 343.374 0.053 0 1 ECAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O 2356295499 HVYUITFAJHRYAO-JCIQBVFBSA-N 330.772 0.270 0 1 ECAF COC(=O)[C@@](NC(=O)C(=O)C(C)C)(OC)C(=O)c1ccc(O)cc1 2356474915 IDXJRCWPTXBTKD-INIZCTEOSA-N 337.328 0.432 0 1 ECAF C[C@@H]1OC(=O)CCC(=O)[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C=C[C@H]1O 2356643306 OJDUZZJLGZZTSF-WRWGMCAJSA-N 342.344 0.452 0 1 ECAF CN(C)C(=O)C[C@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1 95678191 AKLLRXAVVXEIMF-ILXRZTDVSA-N 336.363 0.718 0 1 ECAF CN1[C@@H]2C(=O)NC(=O)N(Cc3ccccc3)[C@H]2N[C@H]1c1csnn1 618014324 RMKLWJUHLLFLFP-YNEHKIRRSA-N 344.400 0.518 0 1 ECAF CC(C)C[C@H]1C(=O)N(CC(=O)C(N)=O)C(=O)[C@H]1c1ccc(O)cc1 473198608 SLBKJCWDQLNTQM-OCCSQVGLSA-N 332.356 0.561 0 1 ECAF CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2c1=O 13473000 HAMHJODFTBSJOJ-UHFFFAOYSA-N 344.327 0.953 0 1 ECAF O=P(O)(O)C(O)(C[n+]1ccc2ccccc2c1)P(=O)(O)O 13643040 IZZXSTVNYCWKHR-UHFFFAOYSA-O 334.181 0.129 0 1 ECAF O=c1[nH]c(=O)n([C@H]2CO[C@@H](CO)S2)cc1/C=C/Br 6524011 WTEBTXWQAAHZCX-XLNBVVSQSA-N 335.179 0.483 0 1 ECAF Cc1cccc(OCC(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c1 101029402 ARPUQGRHGQAJPR-JURCDPSOSA-N 328.324 0.343 0 1 ECAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@H](NC3CCC3)[C@@H]2O)cc1 2356509631 WIVNZFDHFRFQBG-JYJNAYRXSA-N 340.445 0.544 0 1 ECAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@@H](NC3CCC3)[C@@H]2O)cc1 2356509633 WIVNZFDHFRFQBG-PMPSAXMXSA-N 340.445 0.544 0 1 ECAF CC(=O)Nc1cc(N2CCN(C)CC2)nc(-n2nc(C)cc2C)n1 40379862 WSJKENGAIRXRGV-UHFFFAOYSA-N 329.408 0.989 0 1 ECAF CC(=O)NC[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)CC(=O)N21 84604246 SOLZOLGQCOOABZ-HUUCEWRRSA-N 340.383 0.570 0 1 ECAF O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCc1ccncc1 95675775 JWFDGUDYVUNEGC-OWCLPIDISA-N 347.415 0.523 0 1 ECAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(O)nc(N)nc2[nH]1 587230213 GKKTVMNDMFURJV-DTWKUNHWSA-N 334.380 0.677 0 1 ECAF Cc1cc2c(cc1O)[C@@](C)(CN1C(=O)CCC1=O)N[C@H](C(=O)O)C2 963505508 BLKFOEWSJVTYAO-YVEFUNNKSA-N 332.356 0.664 0 1 ECAF CN1C(=O)C[C@](CCNC(=O)/C=C\C(=O)O)(c2ccccc2)C1=O 169316448 XYTYIPJYDCPCJZ-ZPUOCTKUSA-N 330.340 0.460 0 1 ECAF NC(=O)c1nc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1 169353225 SJDYLZYDGLRUNT-UHFFFAOYSA-N 343.368 0.681 0 1 ECAF CC1CCN(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)CC1 218547 BADLJWGOFZBXDQ-UHFFFAOYSA-N 329.466 0.954 0 1 ECAF CN(c1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)S1)C1CC1 27622720 CFKRMLSXNIWSFI-BBBLOLIVSA-N 336.421 0.364 0 1 ECAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2cc(C)on2)C1 61908278 ZEMZIKKHPAOSAM-CQSZACIVSA-N 343.405 0.691 0 3 ECAF COC[C@H](OC)[C@H](OC(C)=O)[C@H](OC)[C@@H](COC)N(C)C(C)=O 2356574927 TZHLYKLJDVRHJC-BARDWOONSA-N 335.397 0.088 0 1 ECAF CNC(=O)C1(N2CCC[C@@H]2C(=O)N2CCN(C)CC2)CCCCC1 2356743488 GICXOZXOAPDORT-OAHLLOKOSA-N 336.480 0.674 0 1 ECAF CN1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1 45392470 VEQZWOXFCXFUCF-UHFFFAOYSA-N 341.419 0.581 0 1 ECAF COc1ccc2c(=O)n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc2c1 40564967 IHKKZBGORHNZAL-CVEARBPZSA-N 331.372 0.477 0 1 ECAF CC(=O)O[C@H]1C[C@@H](O)[C@]2(C)CCC3=C(CO)C(=O)O[C@@H]3[C@H]2[C@]1(C)O 238767376 MRNKTYBWANEKJO-SGXNCSQFSA-N 340.372 0.064 0 1 ECAF CC(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 25432218 NSIVSHRRKXXDBP-PAPYEOQZSA-N 330.344 0.819 0 1 ECAF biogenic OC[C@@H]1O[C@H](c2c(O)cc(-c3ccccc3)cc2O)[C@@H](O)[C@H](O)[C@H]1O 238750070 XFERALHYVMKHDH-XEIOYGOASA-N 348.351 0.280 0 1 ECAF O=C(N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO)c1ccncc1 95904546 PSJIEAHLYPCLTM-HRCADAONSA-N 347.415 0.636 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCC(F)(F)F 618014032 LNIWHUNATDXQSU-AUTRQRHGSA-N 330.310 0.873 0 1 ECAF N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(Cl)c2)[C@H]2[C@H](C(=O)O)[C@H]21 202463574 LKGCMKWVVVFMKA-DMZJWBPISA-N 338.747 0.571 0 1 ECAF Cn1cc2c(nc(=NCCCCN)n3nc(-c4ccco4)nc23)[nH]1 1857559286 UTHIQNQQVANMFP-UHFFFAOYSA-N 326.364 0.844 0 1 ECAF COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@]1(O)CC[C@@H](O)[C@@H]3O 2356457871 DFOCCDUEYLZMRH-BEMMVCDISA-N 335.356 0.085 0 1 ECAF CCO[C@H]1O[C@H](COC(=O)[C@@H](C)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356469252 FLQWBRLRHIJJEN-SSLCOKDMSA-N 340.372 0.177 0 1 ECAF C[C@]1(O)[C@H](O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 103185924 LGWYUUYJKRTMFC-YPMHNXCESA-N 326.740 0.381 0 1 ECAF CCS(=O)(=O)N1CC(=O)N(CCCc2ccccc2)C[C@@H](O)C1 105848773 IOPOXSNILLYELH-OAHLLOKOSA-N 340.445 0.474 0 1 ECAF C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2CCF 27429042 WDSJGOJNPHMDKA-WRWORJQWSA-N 338.314 0.739 0 1 ECAF O=C(CCn1c(=O)sc2ccccc21)NCCN1CCOCC1 20237176 VHQSXJGNWFQFIS-UHFFFAOYSA-N 335.429 0.902 0 3 ECAF O=C(Nc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@H]1O 2356729404 FBHWUDHLCLIGEO-ZSAUSMIDSA-N 330.344 0.731 0 1 ECAF NC(=O)CC[C@H](C(=O)O)N1C(=O)c2cccc3cc(N)cc(c23)C1=O 49052901 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MYGMXFLWUQSHTF-UHFFFAOYSA-N 330.392 0.376 0 1 ECAF COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](N(C)C)[C@H]3O)c2cc1OC 2356425883 LYYQLENRBGYDDD-HMDCTGQHSA-N 349.387 0.641 0 1 ECAF COCCOCC1(CNC(=O)c2ccc(F)cc2)C[C@H](O)[C@@H](O)C1 2356298416 BOPQTZLCVVLIJZ-GJZGRUSLSA-N 341.379 0.721 0 1 ECAF CC(=O)OCC1(O)CCC(C2=CC(=C[C@@H](C)C(N)=O)OC2=O)CC1 2356719562 BMCRLWGEWHAFJC-MMODKWEGSA-N 337.372 0.959 0 1 ECAF CO[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1-c1ccc2c(c1)OCCO2 2356805933 AEMHQNFTJUQQKT-RABLLNBGSA-N 346.343 0.465 0 1 ECAF CNC[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 95818609 FOLOUAULJSJVDY-YDHLFZDLSA-N 339.440 0.022 0 1 ECAF Cc1ccc([C@@H](c2c(O)n[nH]c2C)C2C(=O)NC(=O)NC2=O)cc1 1857630997 GRIAHLIMGUAINZ-NSHDSACASA-N 328.328 0.846 0 1 ECAF CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O 2356527175 XVZCXCTYGHPNEM-MJBXVCDLSA-N 341.452 0.966 0 1 ECAF O=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]c(Br)cc32)N1 140628857 LEWMERXWKZWRBX-QPJJXVBHSA-N 325.122 0.461 0 1 ECAF CC(=O)N[C@@H](CS[C@@H]1CC(=O)O[C@H]1CCCCCO)C(=O)O 238739332 GWNUOMGPRDRJEI-SDDRHHMPSA-N 333.406 0.546 0 1 ECAF COC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 253713834 XNYIFEDOLJRROM-HDUHAASISA-N 326.414 0.887 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCn1ccnc1 618014522 VOVAUELDQRBPJC-ZENOOKHLSA-N 342.403 0.207 0 1 ECAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(N)c(N)cc2[nH]1 586939934 UQVSWIDNMLAUDU-SSDOTTSWSA-N 335.393 0.500 0 1 ECAF O=C(O)Cn1c(=O)c(-c2c(O)cc(O)cc2O)nc2cccnc21 1772648156 PGDDQTKFLJGLSI-UHFFFAOYSA-N 329.268 0.660 0 1 ECAF Nc1nc2c(Cl)cc(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 5932742 GXIMEZFBLSTJNA-QCNRFFRDSA-N 334.159 0.537 0 1 ECAF Cc1cn([C@@H]2C[C@H](O[C@H]3CCCCO3)[C@@H](CO)O2)c(=O)[nH]c1=O 105508193 OXJNHJLFDYNDBW-RNJOBUHISA-N 326.349 0.037 0 1 ECAF O=c1[nH]c(=O)n(C/C=C/CP(=O)(O)O)cc1Br 66101335 RESRQKJRDNSRDO-OWOJBTEDSA-N 325.055 0.033 0 1 ECAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2CC(C)(C)C)N1C 2356819759 FEWIKYCBXRZLAQ-UMVBOHGHSA-N 325.453 0.859 0 1 ECAF OCCCC[C@H](O)CCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 95909869 RESBTRYGXXYJTJ-DUQPFJRNSA-N 347.496 0.685 0 1 ECAF biogenic,in-vitro CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccnc2)nc1O 299816520 FDLJRQMKUDKUPB-UHFFFAOYSA-N 337.383 0.961 0 1 ECAF OCC(CO)OCn1cc(Br)c2c(NO)ncnc21 11953 RYOOJSCRZQLVPB-UHFFFAOYSA-N 333.142 0.322 0 1 ECAF CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)CC 3933031 SVNMOASEXDAETI-ZLKJLUDKSA-N 341.408 0.224 0 1 ECAF Cc1nc(N)c2c(-c3ccoc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 103249497 COJASDSELIVXRA-XNIJJKJLSA-N 346.343 0.193 0 1 ECAF COc1cc(C(C)C)cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1C 2356598954 HQLWADIWGWLXLJ-ALYAQQCSSA-N 342.388 0.306 0 1 ECAF O=C1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(Cl)c(F)c3)C2)NN1 618013654 ZOISOJKZDBQMBH-TVQRCGJNSA-N 340.786 0.957 0 1 ECAF CNC(=O)C=CC1=CN2C(=O)c3ccc(C)c(O)c3N[C@@H](O)[C@H]2C1 2356396596 PRRWHBNSRJELFG-WBMJQRKESA-N 329.356 0.845 0 1 ECAF O=C(O)c1ccc(-n2cc(CO[C@H]3CC(=O)[C@@H]4OC[C@H]3O4)nn2)cc1 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328.416 0.870 0 1 ECAF COc1ccc(CNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)cc1 96917880 IBGAGIRSQYTOJN-HNNXBMFYSA-N 338.404 0.197 0 1 ECAF COC(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1OC 586921346 DCSLRAHIZQGQMU-ZETCQYMHSA-N 329.249 0.536 0 1 ECAF N=c1ccn2c(n1)O[C@H]1[C@H](OC(=O)Cc3ccccc3)[C@@H](CO)O[C@H]12 169328625 DJVQGKVJQGQHKS-BQDHKBFISA-N 343.339 0.168 0 1 ECAF Cn1cc(-c2cccc(C(=O)Nc3cn(C)nc3C(N)=O)n2)cn1 205771871 XTVOMCVEGADMQN-UHFFFAOYSA-N 325.332 0.567 0 1 ECAF in-vitro O[C@@H]1[C@@H](NC2CCOCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356297443 ULUFSATXAAXDHO-ITGHMWBKSA-N 329.784 0.331 0 1 ECAF COCC1(CNS(=O)(=O)c2ccc(F)cc2)C[C@H](O)[C@@H](O)C1 2356298652 QZHSMQSBZBSLTI-STQMWFEESA-N 333.381 0.252 0 1 ECAF O=C(c1ccccc1)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1 28008763 APHMRVSTZFJUCD-SPUZQDLCSA-N 330.336 0.735 0 1 ECAF C[C@H]1O[C@@H](n2cnc3c(N)nc(OC[C@@H]4CC45CC5)nc32)[C@H](O)[C@@H]1O 72176908 ZFFWPQZVZZEZMJ-NIXGFCADSA-N 347.375 0.227 0 1 ECAF CN1C[C@H](NCc2cnn(C)c2)CCC[C@H](C(=O)NC2CC2)CC1=O 2356302232 PJQJVAVWCPVKJM-GOEBONIOSA-N 347.463 0.806 0 1 ECAF C[C@@H]1CC(=O)[C@@H]2[C@H](C1)C[C@H](O)[C@]1(O)[C@H](O)c3c(O)cccc3C(=O)[C@H]21 2356473636 LSYFHKLTQRQVPD-USOGFTQTSA-N 346.379 0.965 0 1 ECAF Cc1nn([C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2CC(C)C)c(C)c1C 618012728 SVYCVZYBWNAKGK-GZBFAFLISA-N 334.424 0.702 0 1 ECAF COC(=O)C1(c2ccc3c(O)nc(O)nc3n2)CC(OC)(OC)C1 587560538 DHRDBZXAVLLTOJ-UHFFFAOYSA-N 335.316 0.630 0 1 ECAF CC1(C)COC[C@@]12c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963202236 ILHLDNGAMWBALA-NVGCLXPQSA-N 330.388 0.419 0 1 ECAF CO[C@@H]1O[C@@]2(C)C[C@H](O)[C@@H](O)[C@@]1(C)[C@]2(O)C=CC(C)=CC(=O)O 2356418875 ZLIUSNKZCJVGIC-AIKNVFAHSA-N 328.361 0.198 0 1 ECAF CCS(=O)(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26574785 HECHNJYAICFVIH-LBPRGKRZSA-N 326.374 0.942 0 1 ECAF Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 115822385 CCDWKOPCDXYXLL-UHFFFAOYSA-N 343.391 0.189 0 1 ECAF O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356443620 RFZQPUBFBMWPMZ-LFRCEIEQSA-N 346.335 0.625 0 1 ECAF COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12 34335057 JRZBJEMAKDKXDD-VIFPVBQESA-N 348.378 0.957 0 1 ECAF CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1 95907687 DEWOHGHZUNRARG-BFHYXJOUSA-N 325.409 0.391 0 1 ECAF C[C@]1(C[C@H](NC(=O)c2cc(Br)c[nH]2)C(=O)O)CNC=N1 13398831 FVXSWNCEYOEDFV-CABZTGNLSA-N 343.181 0.741 0 1 ECAF biogenic CC(=O)O[C@@H](C=C[C@H](O)[C@H](O)[C@@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O 2356428605 RAZHULSADOGMPF-IJVOGQEMSA-N 342.344 0.019 0 1 ECAF C[C@@H]1[C@@]2(O)C[C@@H](C)[C@@]1(C)C(=O)OC[C@H]1CCN3CC[C@@H](OC2=O)[C@H]13 2356449660 TZJVJPBTBRNXPC-SHLCZGDOSA-N 337.416 0.963 0 1 ECAF C[C@@H]1CC(=O)O[C@H](C)C(=O)CCC(=O)O[C@H](C)[C@H](O)C=CC(=O)O1 2356643303 OJDUZZJLGZZTSF-DDHJBXDOSA-N 342.344 0.452 0 1 ECAF C[C@H]1O[C@@H](n2cnc3c(N)nc(OC[C@H]4CC45CC5)nc32)[C@H](O)[C@@H]1O 72176909 ZFFWPQZVZZEZMJ-BAYCTPFLSA-N 347.375 0.227 0 1 ECAF C[C@](O)(CC(=O)O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 14824095 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CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NC2CCCC2)[C@H]3C1=O 250479189 TXVIDPAREKJLLS-LJGDNWOOSA-N 348.399 0.390 0 3 ECAF CC1(C)S[C@H]2[C@@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@@H]1C(=O)O 11616235 HGBLNBBNRORJKI-NGZCFLSTSA-N 341.433 0.280 0 1 ECAF NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2cc(Cl)ccc21 427320 ZULOVSXBZKJCSB-UHFFFAOYSA-N 333.731 0.943 0 1 ECAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@@H]2NC(=O)c2cc(C)n(C)n2)cc1 2356405262 NCVFUQLZHQWYRR-LLLHUVSDSA-N 345.399 0.745 0 1 ECAF COCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@@H](C)CN2 82212339 VBWLJECBUIFBHP-NSHDSACASA-N 344.371 0.895 0 1 ECAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CC2)O1 95884797 PVVGJMGUMRPDBS-XQLPTFJDSA-N 340.420 0.059 0 1 ECAF C[C@@H]1N[C@@H](c2ncccn2)NC(=O)[C@@H]1CC(=O)/N=c1/sccn1C 618012759 YDEMRWKVUHJHEI-AZPMRBBDSA-N 346.416 0.117 0 1 ECAF Cn1cnc(S(=O)(=O)N2C[C@H]3CN(Cc4cccnc4)C[C@@H]3C2)c1 299843766 XTSVZYXQVRTWJY-HUUCEWRRSA-N 347.444 0.568 0 1 ECAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CO)[C@H](O)CO 587613307 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C[C@@H]1ON(CCc2c[nH]cn2)C(=O)[C@@H]1NC(=O)c1ccccc1O 14681995 XYEWTJQWOJBDBL-IINYFYTJSA-N 330.344 0.619 0 1 ECAF endogenous,in-man CC(C)(C)c1ccc2c(c1)[n+]([O-])c(NCCN1CCOCC1)n[n+]2[O-] 101103096 JDGDFQPDSVVDPA-UHFFFAOYSA-N 347.419 0.543 0 1 ECAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](OCP(=O)(O)O)C[C@@H]1F 29039084 PPNFMHOPVHTTMD-JFWOZONXSA-N 333.216 0.143 0 1 ECAF Nc1nc(OCc2ccccc2)c2ncn([C@@H]3C[C@@H](O)[C@@H](O)O3)c2n1 26737249 ZPPSMSQINSBLGM-ZETOZRRWSA-N 343.343 0.586 0 1 ECAF CN1CCC(C(=O)Nc2ccc3c(c2)N2CC(=O)NN=C2CO3)CC1 299821241 BYRCCHONQYPNFY-UHFFFAOYSA-N 343.387 0.609 0 1 ECAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccccc2[nH]1 587218615 HLVPAJZJXJNKCR-KWQFWETISA-N 334.332 0.387 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2cccnc2)[C@@H]1O)c1ccc(F)cc1 2356421325 GHEPRKMYHAESEM-ULQDDVLXSA-N 345.374 0.869 0 1 ECAF CCOC(=O)Cc1nnc2n(c1=O)CCN2c1ccccc1OC 103247539 VRKJOXAWUNWWQT-UHFFFAOYSA-N 330.344 0.904 0 1 ECAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O 2356295082 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587487118 YPNDTVXWMSTMBN-VBIBSDQJSA-N 340.372 0.144 0 1 ECAF CO[C@H]1CCCN(c2cc(-n3[nH]cc(-n4ccnc4)c3=O)ncn2)C1 169037584 QAYFFINJEBFRDQ-LBPRGKRZSA-N 341.375 0.757 0 1 ECAF O=C(O)[C@@H]1[C@@H]2C=C[C@@]3(CN(C[C@H](O)COc4ccccc4)C(=O)[C@@H]13)O2 3863362 WJMFRDZHECKMQO-VGXVWSLXSA-N 345.351 0.293 0 1 ECAF C[C@]1(O)[C@@H](CO)O[C@H](n2cnc3c(NC4CC4)ncnc32)[C@]1(C)F 58590610 VBLWUVDKVQEOPB-GBALPHGKSA-N 337.355 0.770 0 1 ECAF O[C@@H]1[C@H](Cn2cc(C3CC3)nn2)C[C@H](NCc2nccs2)[C@H]1O 2356295219 UWFZTFXAJBRRCO-UOVKNHIHSA-N 335.433 0.512 0 1 ECAF CC1=NO[C@H]2C=C3Oc4c(C(N)=O)c(O)cc(O)c4[C@]3(C)C(=O)[C@@H]12 101615468 HUPDEWYOZXYOQP-HEFKBWKQSA-N 330.296 0.704 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(N)n3)c(F)c2)C(=O)O1 28110995 LHEQNKZOJRYLMW-JTQLQIEISA-N 334.311 0.450 0 1 ECAF CC1(C)C=Cc2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2O1 2356564347 LWILOICQELCOQD-LEOABGAYSA-N 338.356 0.050 0 1 ECAF COCCN1C[C@H]2[C@H](CC(=O)NCc3cccnc3)COC[C@H]2C1 96065274 IIJZXECHHXBDIB-ZACQAIPSSA-N 333.432 0.929 0 1 ECAF CS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@@H]1O 253684995 HJMZJOPXJWWZSK-MRLBHPIUSA-N 337.401 0.288 0 1 ECAF CCOC(=O)C[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C 584905547 FGRTVYZNNRCSAS-KBPBESRZSA-N 344.452 0.994 0 1 ECAF in-vitro CCOC(=O)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1 13215663 VRFBOZJPAWFNMZ-UHFFFAOYSA-N 342.355 0.508 0 1 ECAF COc1ccc(C)c(C(=O)[C@@]2(C)NC(=O)CC[C@H](N)C(=O)O2)c1O 2356430862 SUPKVFVCJYCZRK-FVMDXXJSSA-N 336.344 0.389 0 1 ECAF C[C@]1(O)[C@@H](O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 103185927 LGWYUUYJKRTMFC-AAEUAGOBSA-N 326.740 0.381 0 1 ECAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)NCc1cccnc1 195454238 CMUJCJPDWYCUIT-VDERGJSUSA-N 325.368 0.895 0 1 ECAF O=C(C[C@H]1CC[C@H]2NC[C@@H](O)COC[C@@H]2O1)NCCc1ccccc1 95886166 QZZLECBEOHRSAG-TVFCKZIOSA-N 348.443 0.632 0 1 ECAF CN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@@H](O)c1cccc(O)c1 95099423 TXTAZZIPJNJHKH-CUSZFKRNSA-N 329.352 0.515 0 1 ECAF biogenic,in-vitro CC(C)C[C@@H]1C(=O)N(C[C@H](O)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473198573 PGRDHYACIGJYSU-MELADBBJSA-N 335.356 0.952 0 1 ECAF COc1cccc2c3c(cnc12)CCN[C@@]31C[C@H](O)[C@@H](CO)O[C@H]1O 963062522 DSRGELVUIBUURK-GGBBIFEXSA-N 346.383 0.045 0 1 ECAF C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@](C)(O)[C@@H]1C(=O)C=C(C)[C@]12O 14816803 HGZUDBQQCCXOAZ-HFCAQADZSA-N 336.340 0.047 0 1 ECAF biogenic C[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(S(C)(=O)=O)CCN2C1=O 5433703 JENUYJZKEKVREK-YPMHNXCESA-N 337.401 0.656 0 1 ECAF biogenic O[C@@H]1[C@@H](NCc2cnccc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356420443 ASQQYCWDJXXDNU-KHMAMNHCSA-N 336.779 0.747 0 1 ECAF CCCC/C=C/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 27420482 CGSZRCYBQDADPV-NWDZUJBMSA-N 349.391 0.223 0 1 ECAF Nc1nc(OCC(F)(F)F)c2ncn(/C=C3/CC3(CO)CO)c2n1 84722919 IJXNPMANYPQERA-UQCOIBPSSA-N 345.281 0.565 0 1 ECAF COc1cc(NC(=S)N[C@@H]2CO[C@@H]3[C@@H](O)CO[C@@H]23)cc(OC)c1 25222336 PSFRAIFRTWPTEC-ZOBORPQBSA-N 340.401 0.517 0 1 ECAF biogenic CN(C)CCOc1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1 586923384 SROZQHZHUSWSSZ-JTQLQIEISA-N 328.309 0.681 0 1 ECAF Cc1cc2ncn(C/C=C/CNC(=O)[C@@H](N)[C@@H](C)O)c(=O)c2cc1C 1857573341 AJOFHUFTCWDRJT-GNVQUDOXSA-N 344.415 0.394 0 1 ECAF O=C1CC(=O)NC(NN2C(=O)CS[C@@H]2c2ccc(Cl)cc2)=N1 1651109 PNXAJBAMLNQNFG-GFCCVEGCSA-N 338.776 0.821 0 1 ECAF Cn1ncc(N2CC[C@H](CNC(=O)C(=O)c3cccs3)C2)cc1=O 23251535 DNIRHHSCZHGEEY-LLVKDONJSA-N 346.412 0.667 0 1 ECAF C[C@@H]1[C@H](O)[C@H](CC(=O)O)C(=O)[C@]2(C)[C@@H]3CC(C)(C)[C@@H]3[C@@H](O)[C@]12O 2356552969 JHOUFUCDPNTHAV-SLDRIESPSA-N 326.389 0.431 0 1 ECAF CC(C)[C@H](Cc1ccccc1)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356636510 KWYIMRIRKKNLKX-JMZZHWKLSA-N 340.372 0.163 0 1 ECAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NC2Cc3ccccc3C2)[C@H]1O 2356744562 RNRWKVXKMVKRCE-FQBWVUSXSA-N 341.411 0.974 0 1 ECAF O=C1[C@@H]2O[C@H](CN1Cc1ccccc1)O[C@H]2C(=O)N1CCC[C@H]1CO 45338761 WGUGNPNRDVDWIJ-CAOSSQGBSA-N 346.383 0.122 0 1 ECAF CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(CO)C(=O)CC[C@@]3(O)[C@H]1C5 222157352 TUCMKNSLNAOLIZ-BTPDRXCOSA-N 331.368 0.108 0 1 ECAF CCCn1c(=O)c(NC(=O)CCOCC)c2n(c1=O)C[C@@H](CC)N2 82208191 RNZKHGNFNCJBAA-LLVKDONJSA-N 338.408 0.989 0 1 ECAF CCS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1csc(C)n1 96055664 MUGBUGLVKZEMCF-NWDGAFQWSA-N 329.447 0.976 0 1 ECAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@@H]2CN1 587553704 DFJOWZITYPUDSZ-PLMOITTCSA-N 344.371 0.692 0 1 ECAF CNS(=O)(=O)N1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1 586956130 VYVNFGLPBVPTMC-UHFFFAOYSA-N 337.405 0.305 0 1 ECAF Cn1ccc2c3c(Cl)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21 1857594853 VSBOLXQZHXWORC-AKAIJSEGSA-N 338.751 0.188 0 1 ECAF COCC1(CNS(=O)(=O)c2ccc(F)cc2)C[C@@H](O)[C@H](O)C1 2356298651 QZHSMQSBZBSLTI-CHWSQXEVSA-N 333.381 0.252 0 1 ECAF COC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2SC1 29403139 YIDPPHKVWPAHKF-WFASDCNBSA-N 348.380 0.572 0 1 ECAF Cc1cn(CCO[C@H](c2ccccc2)P(=O)(O)O)c(=O)[nH]c1=O 45366370 VKGPZRLGXOKTGX-ZDUSSCGKSA-N 340.272 0.738 0 1 ECAF Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1N[C@H]1CCSC1=O 82203535 QNQUYLOSXYISGV-QWRGUYRKSA-N 335.433 0.931 0 1 ECAF C=CS(=O)(=O)N1CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1 618020219 MKDGDOYMFILBGX-UHFFFAOYSA-N 344.458 0.681 0 1 ECAF COc1cc2c3c(c1)O[C@@]1(C=C(CO)O[C@H](CO)C1=O)[C@@H](C2)C3=O 587448121 BQDNDQMHBWJUHW-PPHDSNJXSA-N 332.308 0.018 0 1 ECAF c1cnc2c(NC[C@H]3CCCNC3)nc(N3CCNCC3)cc2n1 203749817 GQJPJIBGBABZGP-ZDUSSCGKSA-N 327.436 0.846 0 1 ECAF CC(=O)O[C@@H]1CC[C@@H]2C(=O)O[C@@H]3C4=C(C)C(=O)O[C@]4(O)C[C@H]1[C@@]23C 2356390783 LRQZOMZNYZRPAR-SOKBBELASA-N 336.340 0.842 0 1 ECAF Nc1nc2c(ncn2/C=C2/CC23COP(=O)(O)OC3)c(=O)[nH]1 28520219 IFLZCFZSKLISNX-KXFIGUGUSA-N 325.221 0.080 0 1 ECAF Nc1cccc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1O 27519802 RYJPQKQUHBUWHO-SASUGWTJSA-N 327.233 0.393 0 1 ECAF CS[C@@H](F)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 48999325 RDUNEPCHMZVXKP-KQFFWARNSA-N 329.357 0.076 0 1 ECAF CCc1nc(C(=O)N(C)CC(=O)OCCOCCN(C)C)cs1 82076504 PKUMWTJXXOWWRS-UHFFFAOYSA-N 343.449 0.899 0 1 ECAF COC(=O)Cn1c(=O)c(NCC(C)C)c2n(c1=O)C[C@H](C(C)C)N2 82206464 ABTDTBLDAZASLF-LLVKDONJSA-N 338.408 0.701 0 1 ECAF COC(=O)[C@@]1(O)c2c(oc(-c3ccc(O)cc3)cc2=O)OC=C[C@@H]1O 96929671 WEMFCNJAKPAGGS-GUYCJALGSA-N 346.291 0.640 0 1 ECAF CNC[C@H]1Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C)C[C@@H]1C 95661426 HLMFQRJIUBASQV-IINYFYTJSA-N 341.433 0.747 0 1 ECAF C[C@@H]1N[C@H](c2ncccn2)NC(=O)[C@@H]1CC(=O)NC(C1CC1)C1CC1 618013244 PBMFFCMKOZJTLE-GDKCJGSASA-N 343.431 0.894 0 1 ECAF CCOC(=O)CCOCCCOCCc1nc2c[nH]c(=N)[nH]c-2n1 587570758 XXSDTIRKHPPRKC-UHFFFAOYSA-N 337.380 0.636 0 1 ECAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(N)ncc2[nH]1 586957911 FOXUQDMFNVCPRC-AWEZNQCLSA-N 333.373 1.009 0 1 ECAF C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533735 SRWHOMSJBMFANK-XOQSRABJSA-N 336.384 0.363 0 1 ECAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)CN1C(=O)COCC1=O 963635405 MOBCRPYJZWSFHM-ADLMAVQZSA-N 348.399 0.839 0 1 ECAF CCC[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 13153860 GFKXIDZSXVVHFV-AICCOOGYSA-N 332.400 0.821 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@H]1O)c1ccc(F)cc1 2356287253 FRUWIPAWBVFJAI-OWCLPIDISA-N 338.379 0.452 0 1 ECAF CC(C)N1CC2(C1)C(=O)N(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)CN12 2356290606 XLFCJNKKJPINHU-HZPDHXFCSA-N 343.427 0.453 0 1 ECAF CCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1cccc[n+]1C 28091683 WENHATYSBSYKLR-JQIJEIRASA-N 334.490 0.327 0 1 ECAF CCCCO[C@]12CO[C@H](c3ccc(CO)o3)O[C@@H]1[C@@H](O)[C@@H](CO)O2 2356497272 JEXANLJSKUFZDQ-LEOABGAYSA-N 344.360 0.451 0 1 ECAF COc1ccc2c(c1O)[C@@]13CCN[C@@H](C2)[C@@H]1[C@H](OC)[C@@H](O)[C@@H](O)C3 2356695569 MGGQYSQATPFJIW-UMBIITSSSA-N 335.400 0.313 0 1 ECAF O=C1N([C@H]2C[C@H](O)[C@@H](CO)O2)C=C[C@@](O)(c2ccccc2)C1(F)F 45506079 CEEQRMHPAJAMPA-KYEXWDHISA-N 341.310 0.334 0 1 ECAF C[C@H]1O[C@@H](n2cnc3c(N)nc(O[C@@H]4C[C@@H]5C[C@@H]5C4)nc32)[C@H](O)[C@@H]1O 254114836 KHZHERABNDMDHB-DOTXAQQWSA-N 347.375 0.225 0 1 ECAF COC(=O)[C@@H]1Cc2cc3c(O)nc(O)nc3nc2C[C@H]1C(=O)OC 587559494 JJCTVQHQYOZORJ-HTQZYQBOSA-N 333.300 0.113 0 1 ECAF CS(=O)(=O)[C@]1(Cc2ccccc2)[C@@H]2OCCC[C@@H]2S1(=O)=O 4173752 XZOCYVIEWFRNAS-MJBXVCDLSA-N 330.427 0.946 0 1 ECAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@H]1O 2356295496 HVYUITFAJHRYAO-GCHJQGSQSA-N 330.772 0.270 0 1 ECAF COC(=O)[C@H]1CC2=C(CN1Cc1ccc(C(=O)O)cc1)N(C)[CH]N2 2356552501 RMAIFBGCDDYIRH-CQSZACIVSA-N 330.364 0.998 0 1 ECAF Nc1n[nH]c(=O)c2c1c(Br)cn2[C@@H]1CC[C@@H](CO)O1 27887408 CAGMXYXFDKBBQU-FSPLSTOPSA-N 329.154 0.739 0 1 ECAF NS(=O)(=O)c1ccc(CNSC(=S)N2CCOCC2)cc1 34717908 MPKKJVTWOUWCLQ-UHFFFAOYSA-N 347.487 0.689 0 1 ECAF CS(=O)(=O)Nn1c(=O)[nH]c2cc(-c3ccccc3)ccc2c1=O 71331386 NIJALTCFMOSSNJ-UHFFFAOYSA-N 331.353 0.860 0 1 ECAF O=C(NCC(F)(F)F)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2 45337874 PIJIAQACCOLOBB-IJLUTSLNSA-N 344.289 0.817 0 1 ECAF CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1[C@@H](O)NC2=O 84690979 ZMVFNGBDDDDLBZ-GFCCVEGCSA-N 349.730 0.797 0 1 ECAF O=C(NCC1(COc2cnccn2)C[C@H](O)[C@@H](O)C1)C1CCCC1 299842578 TVJJIEPKROALMW-KBPBESRZSA-N 335.404 0.664 0 1 ECAF CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1 3839018 NRNLBWHNWBWQRC-ZNMIVQPWSA-N 332.400 0.867 0 1 ECAF biogenic O=C(CCCCO)CCCCCCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 14861134 HLJOKJJUFIWVNY-BSDSXHPESA-N 345.480 0.893 0 1 ECAF biogenic CC(C)n1c(=O)n(C(=O)NCCN2CCNCC2)c2ccccc21 43012384 NLPFCIKDKLFSNF-UHFFFAOYSA-N 331.420 0.847 0 1 ECAF COC(=O)C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 199225717 KFMVFOXDQQCTAT-MRVWCRGKSA-N 341.385 0.213 0 3 ECAF CCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95907595 BNLQBYDDCXBBOT-RRFJBIMHSA-N 339.436 0.829 0 1 ECAF CCC(=O)N[C@@H]1CC[C@@H](CCn2cc(CN(C)C)nn2)O[C@H]1CO 95907639 PXKHQBILDJSPHW-ZNMIVQPWSA-N 339.440 0.165 0 1 ECAF CNS(=O)(=O)NCc1nc2cc(Br)c(C)nc2[nH]1 586941801 FHLFEYLMLCNLEL-UHFFFAOYSA-N 334.199 0.583 0 1 ECAF C[C@]1([C@@H](O)[C@H](O)CO)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587617948 RRUCODQMCCMZBK-XWGGXCHLSA-N 346.335 0.827 0 1 ECAF CCOc1cc(-c2cccc(F)c2)nn1-c1nn(C)c(=O)n(C)c1=O 587871691 BLVPIYAOKOBGEQ-UHFFFAOYSA-N 345.334 0.870 0 1 ECAF CN1CC[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2C1=O 1857764454 BFIVAXSNSWASSH-ZYHUDNBSSA-N 338.385 0.514 0 1 ECAF O[C@@H]1[C@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@H]1n1cncn1 2356527311 CQOPOJYDICHRCB-LBELIVKGSA-N 330.335 0.471 0 1 ECAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCC[C@@H]1COC 2356751077 SHAHCPXQUKZNEO-VQHPVUNQSA-N 339.480 0.570 0 1 ECAF O=C(O)CCCC(=O)N1CC[C@H]2NC(=O)N(c3ccccc3)C(=O)[C@H]21 4260640 MKGLFYGZPHKURF-DOMZBBRYSA-N 345.355 0.967 0 1 ECAF biogenic CC(=O)OCC1=C2/C(=C/[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O 195518958 LGGOIMAXQUUDCN-XRLDNKBNSA-N 338.356 0.945 0 1 ECAF CCNC(=O)C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95907592 BNLQBYDDCXBBOT-KKUMJFAQSA-N 339.436 0.829 0 1 ECAF CO[C@H]1CCN(C(=O)NCC(N)=O)CC(=O)N(C)c2ccccc21 299864550 MLBWGFVQTYZHPW-ZDUSSCGKSA-N 334.376 0.238 0 1 ECAF CCCCCCO[C@H]1C[C@](Cl)(CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O 1911577945 NEPDSWICQHSJDL-RMEBNNNOSA-N 337.844 0.552 0 1 ECAF CC(=O)O[C@@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@@]2(C)[C@@H]1C 2356519800 PKTIIRCZPABZBR-ZBABNMQISA-N 340.372 0.412 0 1 ECAF COCC(=O)N1CCN(CCN=c2cc(O)oc3ccccc23)CC1 2356857509 SJJSMTCTXVXEEA-UHFFFAOYSA-N 345.399 0.830 0 1 ECAF CC[C@H](C)[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1 504229464 IDMRETVRRPHMEG-IACUBPJLSA-N 341.452 0.824 0 1 ECAF biogenic Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N(C)CCO)nc1 199940939 DOEXVRBREVGSPC-UHFFFAOYSA-N 339.421 0.661 0 1 ECAF CC[C@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(CCOC)c2=O)N1 82208136 FXJZKQZKTBCYKD-JTQLQIEISA-N 348.359 0.706 0 1 ECAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1 299821030 JLJXOROVAFNSCP-XMTFNYHQSA-N 339.432 0.133 0 1 ECAF O=S(=O)(c1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1)C(F)(F)F 586893149 WLOXWUBNNGMKLG-IUCAKERBSA-N 340.279 0.243 0 1 ECAF Cc1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c2n1 587221827 QPKGOLNKZYTOCU-SCZZXKLOSA-N 349.347 0.090 0 1 ECAF O=c1ccc2cc3ccoc3c(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2o1 6091642 HBYXUKYDTXEALZ-DVIHMLIVSA-N 334.280 0.357 0 1 ECAF endogenous,in-man N=C(N)c1ccc(C(=O)NCCC(=O)N2CCC(C(=O)O)CC2)cc1 26250310 PPPMYYZMMCUFIU-UHFFFAOYSA-N 346.387 0.414 0 1 ECAF O=C1NCC2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28761982 SUMKWEBIWRCMOI-WFASDCNBSA-N 334.372 0.762 0 1 ECAF O=C1OC(c2ccccc2)=N/C1=C/N[C@H](Cc1cnc[nH]1)C(=O)O 34172428 NUUQHPRLQVLKHT-FMNNIJNLSA-N 326.312 0.840 0 1 ECAF CC[C@H](C)[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](C)N)CC1)C(=O)O 503987151 RRMCYVUOWFVYFQ-HRDMENRUSA-N 341.452 0.872 0 1 ECAF biogenic CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccsc2)[nH]c1=O 34987739 ONRHILUUDOJCLZ-QXFGSWAMSA-N 342.424 0.803 0 1 ECAF Cc1ccsc1-c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49109603 YSYBAOXQFWTCRE-NBZZCRHSSA-N 348.384 0.475 0 1 ECAF O=C(OC[C@@H](O)Cn1cc(CN2CCOCC2)nn1)c1ccccc1 82157417 MONBVPJPJPMDBY-INIZCTEOSA-N 346.387 0.328 0 1 ECAF COc1cccc(Cc2nnc(NC(=O)[C@H]3CCC(=O)NN3)s2)c1 618014538 WGLKVNIKNRXBTF-LLVKDONJSA-N 347.400 0.859 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2[C@H](F)[C@H](CO)[C@H]2CO)cc1/C=C/Br 28228840 KHNZUJJZHRUOSA-UXGMSVEBSA-N 349.156 0.012 0 1 ECAF CC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)[C@H]1C 27980911 GMTDEGHLQBWALG-WEZBXCNNSA-N 334.353 0.809 0 1 ECAF CC1=CN(CCCC[C@H](N)C(=O)O)CN1CCCC[C@H](N)C(=O)O 2356855187 RAIPPPZIPKYDFM-KBPBESRZSA-N 342.440 0.587 0 1 ECAF CN1N=C(C(=O)N[C@@H](Cc2ccccn2)C2CC(O)C2)CCC1=O 230516478 RLZKOEDPCVGFLB-HGMXIMQMSA-N 330.388 0.488 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1cc[nH]n1 618014269 OZGFBIBBJCRXDX-NVBFEUDRSA-N 328.376 0.234 0 1 ECAF O=S(=O)(NC[C@@]12COC[C@@H]1CN(c1ncc(F)cn1)C2)C1CC1 299843572 UHAMNMSMTFYGNK-IINYFYTJSA-N 342.396 0.150 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O)c1cccs1 2356384582 LXIBZHHPFUKOGL-KCQAQPDRSA-N 333.413 0.791 0 1 ECAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@@H](NCC3CC3)[C@@H]2O)cc1 2356287710 OKYDUWBRQRAPAH-PMPSAXMXSA-N 340.445 0.401 0 1 ECAF CCOC(=O)[C@@H]1CCCN(c2c(NC[C@@H]3CCCO3)c(=O)c2=O)C1 20377923 WNFLSYVHABSGNS-NEPJUHHUSA-N 336.388 0.653 0 3 ECAF aggregator CC(=O)O[C@@H]1CC[C@]2(O)N3CC[C@@]2(c2cc4c(cc2C3)OCO4)[C@H]1O 2356513448 ZZKVUXHVRNDKPM-BVPBIZIASA-N 347.367 0.647 0 1 ECAF CC1CCN([C@@H]2[C@H](CNCc3ccccn3)O[C@H](CO)[C@H]2O)CC1 2356874251 YUEDWGYVVNFAMV-BSDSXHPESA-N 335.448 0.392 0 1 ECAF O=C(C[C@@H]1CC[C@H]2NC[C@@H](O)COC[C@@H]2O1)Nc1nccs1 95887411 LPUMVFGYOYFXDR-KXNHARMFSA-N 327.406 0.369 0 1 ECAF CCOC(=O)c1ccc2c(=O)n3c(C(=O)OCC)ccc3c(=O)n12 1654387 JRLKANWIFXXGCT-UHFFFAOYSA-N 330.296 0.704 0 1 ECAF NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)s1 2047847 STOTVDLYLKWVJB-UHFFFAOYSA-N 338.457 0.936 0 1 ECAF in-vivo Cc1c(CSC2=C(C(=O)O)N3C(=O)[C@H]([C@H](C)O)[C@H]3C2)ccc[n+]1C 27656152 GRLNVRBJDSRJNG-ZKYQVNSYSA-O 349.432 0.960 0 1 ECAF COCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCCC2)nn1 2356298757 ZUNXQACREBSBGN-FVQBIDKESA-N 333.436 0.757 0 1 ECAF COC(=O)[C@]1(CO)OC=Cc2oc3cc(CO)cc(O)c3c(=O)c21 2356857378 SHTFOSASCRJIHJ-MRXNPFEDSA-N 334.280 0.352 0 1 ECAF CO[C@@H]1C=C[C@]23c4cc5c(cc4C(=O)C[C@@]2(O)CN[C@H]3C1)OCO5 238775219 LLNIRPOLWAEKSL-LBHWZXRBSA-N 329.352 0.917 0 1 ECAF CC(C)(C)C(=O)N1CC[C@@]2(CNS(=O)(=O)c3cnccc3O2)C1 299849873 HLJSVGMMJDYYBX-OAHLLOKOSA-N 339.417 0.770 0 1 ECAF CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)c1cccnc1OC 299850729 JYFXSELNBWYFJU-KRWDZBQOSA-N 341.371 0.758 0 1 ECAF CN1CCN(C[C@H]2OC[C@H]3CCN(C(=O)c4cnccn4)C[C@H]32)CC1 299843489 SHNHNDSKLHHHLU-BFYDXBDKSA-N 345.447 0.201 0 1 ECAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(CCO)cc2[nH]1 586938452 JXDYTYKHCHBGHI-JTQLQIEISA-N 349.416 0.871 0 1 ECAF O=C(O)CNCCNCc1nc2c(Br)ccnc2[nH]1 587228930 KGCHWPBYOUFWRX-UHFFFAOYSA-N 328.170 0.484 0 1 ECAF COC(=O)N[C@@H](c1ccc2c(c1)OCO2)C(C(=O)OC)C(=O)OC 8860555 IPAGYDSTWRFONH-LBPRGKRZSA-N 339.300 0.775 0 1 ECAF CS(=O)(=O)N1CC[C@@H]2O[C@H](COCC(=O)N3CCCC3)CC[C@@H]21 107205010 HYIVJWWSCQISGN-IHRRRGAJSA-N 346.449 0.207 0 1 ECAF CCOCCCNC(=O)C1=C(C)C(=O)OC12CCN(C(C)=O)CC2 20531831 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CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)CC=C[C@H]1C 7998167 AHIWJYKDBBBJDM-VOAKCMCISA-N 327.377 0.825 0 1 ECAF Cn1c(N)c(C(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c(=O)n(C)c1=O 5417529 DWGCQSWDSABDJK-HBNTYKKESA-N 349.387 0.218 0 1 ECAF CO[C@]1(CO)NC(=O)[C@](Cc2c[nH]c3ccccc23)(SC)NC1=O 1911579582 BXKVFFZQQTUGJE-HOTGVXAUSA-N 349.412 0.351 0 1 ECAF CC1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNS(C)(=O)=O)CC1 2356298751 ZMLNFXLKRFSURO-ARFHVFGLSA-N 329.510 0.978 0 1 ECAF CCS(=O)(=O)NCC1(COc2cccc(C)n2)C[C@H](O)[C@@H](O)C1 2356562425 STSNFSCBFJZZHX-STQMWFEESA-N 344.433 0.210 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CO)C[C@H](O)CO 587610526 QESMBAXPRVHHJK-GYOIFBIXSA-N 346.335 0.828 0 1 ECAF Cc1cc(C(=O)NCCN2CCOCC2)c(O)c2c1C[C@@H](C)OC2=O 1857576774 YBDMLAIEYOEAIS-GFCCVEGCSA-N 348.399 0.864 0 1 ECAF CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1 1554919 GUGSOYHTFXNBRW-SOUVJXGZSA-N 336.498 0.725 0 1 ECAF NC(=O)c1c(N2CCOCC2)nc2sc3ccccc3n2c1=O 103167960 KWKNSFLBVFCLFK-UHFFFAOYSA-N 330.369 0.845 0 1 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COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2cc(C)n(C)n2)cc1 2356405263 NCVFUQLZHQWYRR-QMCVQRASSA-N 345.399 0.745 0 1 ECAF CN(C)C[C@H](CO)Cn1c(N)nc2ccc3c(c21)C[C@H](CO)CO3 64348975 JAUPGIWPZQXEHS-NEPJUHHUSA-N 334.420 0.332 0 1 ECAF COCC(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)NC1CCCCC1 2356849248 PUHDPHZYUZGTAE-RJZRQDKASA-N 342.392 0.343 0 1 ECAF CN1[C@@H](C(=O)Nc2ccc(O)cn2)C(=O)c2ccccc2S1(=O)=O 40492159 BWNSTBOTBDUYFD-CYBMUJFWSA-N 347.352 0.611 0 1 ECAF CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCCCC(=O)O)[C@@H]2SC1 34634584 CSGFFYNMTALICU-GWCFXTLKSA-N 342.373 0.390 0 1 ECAF biogenic C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@@H](O)CO)N1 587834033 QGQBEGQTLLWGMK-LCWDIZFYSA-N 334.185 0.663 0 1 ECAF NS(=O)(=O)c1cccc(OC(=O)CNC(=O)c2ccccc2)c1 29211643 SMJZYAJIUNMYQK-UHFFFAOYSA-N 334.353 0.669 0 1 ECAF CNC(=O)C=CC1=C[C@@H]2[C@@H](O)Nc3c(ccc(C)c3O)C(=O)N2C1 2356621948 VMOHRPRQENZZPX-MLGOLLRUSA-N 329.356 0.498 0 1 ECAF CCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](F)[C@@H]1O 299815150 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CC(=O)O[C@@H]1[C@H](O)C(C)=CC[C@]12[C@@H]1[C@H](C)COC(=O)[C@@H]1O[C@@]2(C)O 2356335353 YCSRFLMEGDYMGX-FWQWQLPMSA-N 340.372 0.532 0 1 ECAF CCO[C@@H]1O[C@H](COC(=O)[C@H](C)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356469250 FLQWBRLRHIJJEN-AMQBWUJLSA-N 340.372 0.177 0 1 ECAF CCOC(=O)C[C@H]1NN=C2N(CCN2c2ccc(OC)cc2)C1=O 28869689 CQDYQUIHRBXWKI-CYBMUJFWSA-N 332.360 0.540 0 1 ECAF Cc1nc2c(c(N(C)C)n1)CCN(C(=O)CN1CCC(O)CC1)C2 72167150 BUDNVLZPKNCTBH-UHFFFAOYSA-N 333.436 0.192 0 1 ECAF CC(=O)N1CCC[C@H]1C(=O)N1CCc2cccc3c2[C@H]1CNC3=O 45354535 HKPNOYFEQNVNLD-LSDHHAIUSA-N 327.384 0.867 0 1 ECAF CCOC(=O)[C@H](C)Nc1nc(N2CCC(C(N)=O)CC2)ncc1C 82203974 OJPJKJYFGRKIRO-NSHDSACASA-N 335.408 0.850 0 1 ECAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1[C@@H](O)[C@@H](O)CO 587613229 XLXOWLBLHIYYBB-BAOHVBCXSA-N 332.308 0.437 0 1 ECAF O=C(O)[C@@H]1[C@@H]2C=C[C@@]3(CN(C[C@@H](O)COc4ccccc4)C(=O)[C@@H]13)O2 13154427 WJMFRDZHECKMQO-DJSHQUBXSA-N 345.351 0.293 0 1 ECAF CN1C[C@H](NC(=O)c2ccno2)CCC[C@H](C(=O)NC2CC2)CC1=O 2356302205 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N[C@H](Cc1nc2c(Cl)cccc2n1CP(=O)(O)O)C(=O)O 13862690 GGEWFNYNAMGMLD-SSDOTTSWSA-N 333.668 0.779 0 1 ECAF COC(=O)[C@@H]1c2c(oc3cc(CCO)cc(O)c3c2=O)C=C[C@H]1O 1857535928 DINRJIWPZDYJDU-OTYXRUKQSA-N 332.308 0.678 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@@H]1O)c1ccc(F)cc1 2356346236 MIGJWQWYLYHNDA-YDHLFZDLSA-N 334.351 0.197 0 1 ECAF CSCC[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O 27643431 WUOPUVMWZOMQOQ-SNVBAGLBSA-N 332.403 0.270 0 1 ECAF CC[C@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(O)cc1 2356542354 YSXDQZSDAWXDEQ-UQKLJIQZSA-N 328.361 0.394 0 1 ECAF CO[C@H](C)[C@](O)(C(=O)OCc1ccn2c1C(=O)CC2)C(C)(C)O 14637502 UWQKMPYEPLVKBC-HWPZZCPQSA-N 325.361 0.655 0 1 ECAF biogenic Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O 40421688 RMHYDAVQPGWTBQ-LBPRGKRZSA-N 327.340 0.079 0 1 ECAF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@H]2C=C1C(=O)O2 238748679 ALQWQVLQHXAWBI-FBTHXCOXSA-N 336.340 0.899 0 1 ECAF CN1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@H]21 95884749 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NC(=O)[C@H]1CC=NN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 40864151 WCQGCBAZRKARLN-PRHODGIISA-N 328.294 0.436 0 1 ECAF NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1 95908213 JZPUUEAQNKYZBD-KGYLQXTDSA-N 332.397 0.361 0 1 ECAF COc1ccc(S(=O)(=O)Cc2nc3c(O)nc(O)nc3[nH]2)cc1 586920468 KTGNOPFGLXKCJY-UHFFFAOYSA-N 336.329 0.747 0 1 ECAF Nc1ccc(-c2ccc3nc([C@H](O)[C@H](O)C(=O)O)[nH]c3c2)cc1N 586891243 PLZNUDICZKPGCJ-KGLIPLIRSA-N 328.328 0.873 0 1 ECAF COc1ccc(OCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 1772650037 REFATGMBETVTMJ-UHFFFAOYSA-N 330.344 0.558 0 1 ECAF O=C1NC[C@@H]2c3c(cccc31)CCN2CC(=O)N1CC[C@@H]2CNC[C@@H]21 169295205 HXMCURNZOSPNHJ-VNQPRFMTSA-N 340.427 0.150 0 1 ECAF OC[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)c2nc(CCCc3ccc(F)cc3)cn21 169697556 GTFOIXYCSJUOKQ-ZJIFWQFVSA-N 336.363 0.500 0 1 ECAF Cc1ccc2oc(-c3nc(C(=O)NC(=N)N)c(N)[nH]c3=N)cc2c1 1857607897 YYLYKJYHHLLBEG-UHFFFAOYSA-N 325.332 0.816 0 1 ECAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)[C@H]1C[C@H]1OC2=O 253780650 NAKLYQWJSWAGRL-NLZNIHBBSA-N 334.324 0.654 0 1 ECAF CN1CCN(c2nc3cccc(N)c3nc2N2CCN(C)CC2)CC1 26180921 BAXLAJOXQYMMQH-UHFFFAOYSA-N 341.463 0.716 0 1 ECAF O=C1C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12 7998740 IZOAZCKNYKTHHW-HBCXIOBYSA-N 335.400 0.641 0 1 ECAF C[n+]1cn(CCCC(=O)O)c2nc(NCCCC(=O)O)nc(O)c21 103292799 HMUYINPBMVQSLB-UHFFFAOYSA-O 338.344 0.103 0 1 ECAF COc1ccc(OC)c([C@H]2[C@H](C(C)=O)C(=O)C(=O)N2CCC(=O)O)c1 109123873 KKVAAAFUZQZMST-GJZGRUSLSA-N 349.339 0.836 0 1 ECAF COc1cc2nc(C)n(CC(=O)N[C@H](C)CO)c(=O)c2cc1OC 2356689600 PTIPGWLGHBIKSW-SECBINFHSA-N 335.360 0.219 0 1 ECAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1cccc2cccnc12 2356814217 BYQHIFKJVDZYEC-YIKOMLBNSA-N 336.369 0.040 0 1 ECAF CC(C)NC(=O)[C@@H]1O[C@H](CCN2CCC(CO)CC2)CC[C@H]1O 2356830521 JJDPYCOLIDESOS-ARFHVFGLSA-N 328.453 0.514 0 1 ECAF O=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C(=S)[C@@H]1O2)N1CCOCC1 1772655205 MIQXCCGHKCMCDF-RBSFLKMASA-N 348.424 0.799 0 1 ECAF C=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@@H]12 15058760 QLTUJMOWHRDFPP-HMRVRHNRSA-N 334.324 0.580 0 1 ECAF biogenic O=C(NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O)c1ccncc1 2356287264 FYPZSEQUSAFLAZ-OWCLPIDISA-N 328.372 0.125 0 1 ECAF Cc1cn([C@@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O 27718165 NGGASHOTQGRVLP-ZNMIVQPWSA-N 332.356 0.710 0 1 ECAF COCC(=O)N1C[C@H]2C[C@H]1C(=O)N(CC(=O)O)c1ccccc1O2 2356299670 LGFQBDZYOWFVSB-PWSUYJOCSA-N 334.328 0.113 0 1 ECAF CC(C)[C@@H](Cc1ccccc1)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 2356636509 KWYIMRIRKKNLKX-FWIYDHSISA-N 340.372 0.163 0 1 ECAF CNC(=O)[C@H](c1ccc(OC)cc1)N1CCC[C@@H]1C(=O)NCCOC 2356741983 JIMKNDWKQAKBHL-CVEARBPZSA-N 349.431 0.709 0 1 ECAF COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCCO2 40425181 KZZLCEDWRLUBTD-ZDUSSCGKSA-N 341.385 0.756 0 1 ECAF CO[C@@H]1O[C@]2(C)C[C@@H](O)[C@@H](O)[C@@]1(C)[C@@]2(O)/C=C\C(C)=C/C(=O)O 238787947 ZLIUSNKZCJVGIC-YPBVKACGSA-N 328.361 0.198 0 1 ECAF CN(C)Cc1ccc(CSCCNC2=N[S@](=O)N=C2N)[nH]1 253633350 LAHVZGLEKKWPDK-OAQYLSRUSA-N 328.467 0.247 0 1 ECAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C(=O)C(O)C2=O 587833185 MEBHSICOLCQRHW-DXVDWTIXSA-N 328.137 0.830 0 1 ECAF O=C1C[C@@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](O)[C@@H]1O 13373337 GFMNQABPAWAJJB-WILYLXEWSA-N 344.363 0.905 0 1 ECAF O=S(=O)(NC[C@@H]1OC[C@@H](NC2CCC2)[C@@H]1O)c1ccccc1 2356382598 GYBKFNSMKJNJFR-ILXRZTDVSA-N 326.418 0.235 0 1 ECAF Cc1c(O)cc(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100772174 KKDBPBRQLCHZDX-DGXTUMSLSA-N 328.361 0.003 0 1 ECAF endogenous,in-man CC(C)C(=O)NC[C@@H]1O[C@H](Cc2cc(CN(C)C)on2)CC[C@H]1O 2356287478 KGZLPBDZNFXLNB-IMJJTQAJSA-N 339.436 0.959 0 1 ECAF CC(=O)N[C@H](CS[C@@H]1CC(=O)O[C@H]1CCCCCO)C(=O)O 2356599612 GWNUOMGPRDRJEI-GRYCIOLGSA-N 333.406 0.546 0 1 ECAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1-c1ccccc1 2356828188 ITMIPRADGNEJIV-MQYQWHSLSA-N 344.375 0.367 0 1 ECAF CCOC(=O)COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 45497847 ASRJZRGZIQFWTE-UHFFFAOYSA-N 328.302 0.083 0 1 ECAF CC1=CC(=O)N(Nc2ncc(C(=O)N(C)C)c(C(F)(F)F)n2)C1=O 13818181 ARASJDFYTOOJLZ-UHFFFAOYSA-N 343.265 0.839 0 1 ECAF Cn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)c2cccs2)[C@@H]1O 2356380660 NMHDJQGCTKATFU-JTNHKYCSSA-N 336.417 0.130 0 1 ECAF CCOC(=O)N1CCN(c2c(Nc3cc(C)[nH]n3)c(=O)c2=O)CC1 101648616 IREZXDVWWJJXTF-UHFFFAOYSA-N 333.348 0.336 0 3 ECAF aggregator CC(=O)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5 100665676 WZKKHNQPRSDJFT-LNVXBPMESA-N 344.411 0.681 0 1 ECAF CN1CCC(N[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cc(Cl)cn3)[C@H]2O)CC1 2356297608 WQRKHGVLLFYJJX-ZSAUSMIDSA-N 342.827 0.246 0 1 ECAF Nc1nc(OCC2CC2)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)S3)c2n1 27628916 NVPMZVUNJLJNNH-OPRDCNLKSA-N 337.405 0.555 0 1 ECAF C[C@H](NC(=O)[C@@H]1CCCN1[C@@H](CCc1ccccc1)C(=O)O)C(N)=O 26481041 WNNJXDIQECNRGK-QEJZJMRPSA-N 347.415 0.527 0 1 ECAF CN(C)[C@@H]1CCN(c2ccc3c(c2)O[C@H]2CCN(C2)S3(=O)=O)C1 96019171 RWLGRVGEUMDDEU-KGLIPLIRSA-N 337.445 0.982 0 3 ECAF COCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)NC(C)C 95893704 NENQFJIQWWSQSS-ZMSDIMECSA-N 347.415 0.926 0 1 ECAF COC[C@H](C)NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1 1772648131 MVGPKVREYYODTR-JTQLQIEISA-N 334.380 0.951 0 1 ECAF NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CCCC1 13002718 UKQOBAWZNJCNOH-UONOGXRCSA-N 347.419 0.104 0 1 ECAF COc1ccc(C(=O)Nc2ccn([C@@H]3CO[C@H](CO)O3)c(=O)n2)cc1 28644256 CFSFNMAUJCTZHS-KBPBESRZSA-N 347.327 0.368 0 1 ECAF CCCCNS(=O)(=O)n1nc(C(N)=O)c2ccc3[nH]ncc3c21 28131925 NTHSDAJAHNMPGF-UHFFFAOYSA-N 336.377 0.494 0 1 ECAF CC=CC=C[C@@H]1C=C[C@H](O)[C@H](OC(C)=O)[C@]12C(=O)O[C@](C)(O)[C@@H]2O 2356815518 CSNQNVBSEQXKDT-INSRFAMQSA-N 338.356 0.210 0 1 ECAF O=C1NC(=O)[C@](CN2C[C@H]3CCCN3C2=O)(c2ccc(F)cc2)N1 49126069 RAEHZADZKOMXFG-WBMJQRKESA-N 332.335 0.760 0 1 ECAF COC(=O)[C@@H]1N[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@H]1CO 95881278 VYYALJXMURNQHV-LUYZLQTOSA-N 330.384 0.840 0 1 ECAF Cn1c(=O)c2c(nc3n2CCCN3CCc2ccncc2)n(C)c1=O 1857615151 CHDFWMROKFLVMQ-UHFFFAOYSA-N 340.387 0.282 0 1 ECAF CC[C@H](C(=O)OC)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1 103187277 UGSKIDONMVDYMI-SECBINFHSA-N 332.382 0.313 0 1 ECAF C[C@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C3COC3)CCN21 2356472538 AMUMSAGRKPZAPE-IEBWSBKVSA-N 331.460 0.638 0 1 ECAF COC(=O)[C@@H]1C[C@H](N)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1 40833897 WBUKRDOSNJTSTC-YTDWTQRBSA-N 334.372 0.818 0 1 ECAF CN(C)S(=O)(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@H]21 299841989 HKTOHRXVLKHQSE-MGPQQGTHSA-N 327.406 0.499 0 1 ECAF OC[C@H](O)[C@H](O)c1nc2ccc(I)cc2[nH]1 586890944 PUAUCDBFSWYXLH-IUCAKERBSA-N 334.113 0.554 0 1 ECAF CCCCC(=O)CCC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O 13356095 YKKFSDKZBGDWDC-NWDGAFQWSA-N 330.381 0.678 0 1 ECAF biogenic O=C(O)CCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2 13436037 PTMCXHYHUJMORP-UHFFFAOYSA-N 348.403 0.470 0 1 ECAF COCC1=C2/C(=C/[C@@]3(C)CC[C@](O)(O3)[C@@](C)(O)C[C@@H]2O)OC1=O 169363962 KSBUVUDANITIFW-LCJCDTGPSA-N 326.345 0.143 0 1 ECAF O[C@H]1CC(CNCc2cccnc2)(COc2cnccn2)C[C@@H]1O 2356413506 ZDZTUVZVUZBCKX-GJZGRUSLSA-N 330.388 0.542 0 1 ECAF O=C(O)[C@@H]1O[C@H](Sc2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O 2356654024 VDHSIRGTLHMXEI-DSPMHBFJSA-N 343.382 0.281 0 1 ECAF CN(C)C[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@H]2[C@H]1O 2356668487 RPCYTYXDVVSNPJ-SSYGJKRZSA-N 334.363 0.092 0 1 ECAF CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)O 39797015 XVZCXCTYGHPNEM-MELADBBJSA-N 341.452 0.966 0 1 ECAF N=C(N)NCCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)O 14684938 FPHMINSAFYECIE-CYBMUJFWSA-N 329.360 0.681 0 1 ECAF biogenic C[C@H](N[C@H]1CCC[C@@H](C)[C@H]1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 41863590 IDOTVFLEYMPDBO-WYUUTHIRSA-N 336.436 0.652 0 1 ECAF NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)NCCCO)cc12 84652934 KYLMKWTYFMIVSF-UHFFFAOYSA-N 348.384 0.476 0 1 ECAF O=C(Nc1cccc(F)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@@H]1O 2356304398 DOZACJMJIHPMSP-RYPNDVFKSA-N 348.334 0.870 0 1 ECAF CCCCCCN1CC2(C1)CN(S(C)(=O)=O)C[C@H]1COCCN12 2356288723 JRGBDPFTOALKQR-HNNXBMFYSA-N 345.509 0.597 0 1 ECAF OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCCCCCc2ccccc2)[C@@H]1O 28570935 CSRBSYBJMFVKLJ-OVYGPGRDSA-N 326.389 0.216 0 1 ECAF COc1ccc2nc3cc(C(=O)Nc4nnn[nH]4)nn3c(O)c2c1 27860857 WUCVODIRVXKCEU-UHFFFAOYSA-N 326.276 0.362 0 1 ECAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2cc(C)cc(O)c12 2356463675 IMLIYWRDHLXLPQ-MWQQHZPXSA-N 336.340 0.680 0 1 ECAF COC(=O)[C@]1([C@@H]2OC(=O)[C@H](O)[C@@H]2C)CC(=O)c2c(O)cccc2O1 2356550432 OMVHTLWAVUQCOT-VGCIZADSSA-N 336.296 0.192 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC(=O)Nc3cccnc3)[C@H]2O)c1 2356587213 CECGPPQTWIYBJM-FQKPHLNHSA-N 345.359 0.434 0 1 ECAF CO[C@@H](C)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1 26649176 GSHKHNWCAPPEQP-NSHDSACASA-N 329.426 0.112 0 1 ECAF C[C@@]12C[C@H]3O[C@@H](O1)[C@H]1[C@@]45C[C@H](O)C[C@@]6(C)CN7[C@@H](C[C@@]1(C2)[C@@]3(O)[C@H]74)[C@@H]56 2356768967 YPKPQZXUEBRDOE-LORNCTIKSA-N 345.439 0.875 0 1 ECAF CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)OC)CC[C@H]21 95886412 LLYGNRGSZXUGSI-RQJABVFESA-N 344.408 0.278 0 1 ECAF CCCOc1ccc(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 95553255 ZATGBFLPGNAUBA-XMTFNYHQSA-N 339.432 0.167 0 1 ECAF NC(O)=C1C=CN(CCCC[n+]2cccc(NC(=O)C=[N+]=O)c2)C=C1 653829407 VYCVKLXBCHKBTE-UHFFFAOYSA-P 343.387 0.669 0 1 ECAF O=C(O)CN1C(=O)C(=O)N(Cc2ccc(Br)cc2)C1=O 1915467 TULPCDKRQVZSRZ-UHFFFAOYSA-N 341.117 0.825 0 1 ECAF COc1ccc(CCCC(=O)O)cc1[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 4394288 MZHWDOHRGUAYNT-MDBBBPFLSA-N 340.372 0.645 0 1 ECAF C[C@@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1)C(=O)NCCCN 27082081 DTLZPGGQPHJOAW-YJBOKZPZSA-N 332.448 0.321 0 1 ECAF O=C(NCc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@H]1O 2356317508 XNWHSELZLIEQJL-OWYFMNJBSA-N 344.371 0.408 0 1 ECAF CCOC(=O)CCNc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C 82212938 NDLCEUPWXNOWGK-CYBMUJFWSA-N 335.408 0.865 0 1 ECAF O=C(C[C@@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1)NCCc1ccncc1 95887593 RNNHPDFMCSWFHC-LUKYLMHMSA-N 349.431 0.027 0 1 ECAF O=C1[C@@H](O)[C@](O)(c2ccccc2)[C@H]([C@H](O)c2ccccc2)N1CO 95099419 ZBOURGDYCAQNKG-HPFXQQBRSA-N 329.352 0.129 0 1 ECAF biogenic,in-vitro COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccc(F)cc2)CN1C(C)=O 12604320 YQEWAJBJZJRRAI-AAEUAGOBSA-N 344.364 0.266 0 1 ECAF biogenic O=C(NCc1ccco1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131715 FRLMCLJFMUZIFK-LLVKDONJSA-N 338.389 0.720 0 3 ECAF aggregator Cc1cc(=O)cc2c3c1C[C@]1(O)[C@H]4C[C@H](C)[C@@](CC2)(C(=O)O4)[C@]31O 1857574709 IMEBKOWDDVDWPR-QIFLQAELSA-N 328.364 0.728 0 1 ECAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)C)[C@H](C)[C@H]12 3975621 MBIAZELUQDLFPJ-WCTZXXKLSA-N 330.431 0.720 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccncc2)[C@H]1O)c1ccc(F)cc1 2356417033 NQDJOKBDJLPWHB-YESZJQIVSA-N 345.374 0.869 0 1 ECAF COc1ccc(C(=O)N2C[C@H]3COCCN3C3(CN(C)C3)C2)cc1 2356288323 APJKLDWSBWIFDG-HNNXBMFYSA-N 331.416 0.536 0 1 ECAF Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)C(F)(F)F)C3)c12 53314244 MOLLNMWNTIXBJK-ZDUSSCGKSA-N 342.325 0.852 0 1 ECAF O=C(CCCO)CCCCCC=CCC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 2356458629 QBJZCPGUZSTYAG-MLHJIOFPSA-N 343.464 0.669 0 1 ECAF C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@@H]1CCCO1 35375701 JKRZCVYVJJOMJQ-KCXAZCMYSA-N 331.416 0.501 0 3 ECAF COC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 253713840 XNYIFEDOLJRROM-PSGRPNJKSA-N 326.414 0.887 0 1 ECAF CCCCC[C@@H]1OC2=C(C(=O)N[C@]2(COC)OC)[C@H](O)[C@@]1(C)O 473153276 ZRGWBUOLCOAHES-UDNPPVAFSA-N 329.393 0.450 0 1 ECAF C[C@@H](F)[C@H](N)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587123962 LQGSDLVUCRTYFK-RNCFNFMXSA-N 342.396 0.942 0 1 ECAF CCOC(=O)C(=O)Nc1ccc(OC)c(NC(=O)C(=O)OCC)c1 169316024 PGNXXYASNORBJH-UHFFFAOYSA-N 338.316 0.698 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O)c1ccc(F)cc1 2356308241 FVAIQYKSQYXSSZ-IKGGRYGDSA-N 345.374 0.869 0 1 ECAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](O)[C@H]2SC1 26570162 HRKXVFGJOVBMKD-CMPLNLGQSA-N 329.374 0.421 0 1 ECAF NCCCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)O 50027336 DZHDVYLBNKMLMB-HIFRSBDPSA-N 332.404 0.736 0 1 ECAF endogenous,in-man CCC=C(C)[C@H](O)[C@H](C)C(=O)NCC(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)O 2356519626 JNKVBUQSDAHKDQ-ZCRGAIPPSA-N 343.420 0.743 0 1 ECAF C/C(=C\CNc1ncnc2[nH]cnc12)CO[C@H]1C[C@@H](O)[C@H](CO)O1 238760929 USCBZHVFIKDSMV-GDWPTFMCSA-N 335.364 0.196 0 1 ECAF C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)[C@H]1NC[C@@H]2CC(=O)N(C)c3cccc1c32 963027339 LOUBNGQHSPQPCY-RHJFWMKGSA-N 338.379 0.222 0 1 ECAF COC(=O)CNC(=O)[C@H]1CCCN(C2CCN(C(C)C)CC2)C1 14971171 ZSCXTYLRSFWBLA-AWEZNQCLSA-N 325.453 0.860 0 1 ECAF Cn1c(=O)c2c(nc3n2CCN(Cc2ccccc2)C3)n(C)c1=O 1857612724 BZDHUIDJDDKOMY-UHFFFAOYSA-N 325.372 0.450 0 1 ECAF NS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CO)cc2)cc1 1857617816 TYOHCIDUTNKHFX-UHFFFAOYSA-N 331.357 0.469 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@H]1O)c1ccc(F)cc1 2356346235 MIGJWQWYLYHNDA-VNHYZAJKSA-N 334.351 0.197 0 1 ECAF COCCN1C[C@@H]2CN(C(=O)c3ccccc3OC)CCN2C1=O 2356711013 DGXHHXXLAOCNMG-ZDUSSCGKSA-N 333.388 0.904 0 1 ECAF C[C@H](C(=O)O)[C@H]1Cc2c(cc3c(c2O)C(=O)N([C@H](C)C(=O)O)C3=O)O1 15481 VQOAQUIDELNUAB-CCGCGBOQSA-N 349.295 0.486 0 1 ECAF biogenic Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)O)O[C@H]2CO)cc1 95675904 GUDXKJZEBVMQGW-UBHSHLNASA-N 341.385 0.433 0 1 ECAF NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1 95908214 MDKMCQYBVAECJP-ZNMIVQPWSA-N 328.434 0.363 0 1 ECAF COc1ccccc1CNC(=O)C[C@H]1C=C[C@H](NC(C)=O)[C@@H](CO)O1 95907159 ZBSOSSUWVYAVHC-HLLBOEOZSA-N 348.399 0.522 0 1 ECAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2c(O)nc(N)nc2[nH]1 587225241 OCSQXUVOQWUNKB-MRVPVSSYSA-N 328.332 0.724 0 1 ECAF Cc1c[nH]c(CN(C)C(=O)C[C@H]2C(=O)NCCN2C2CCCC2)n1 12433880 SYSLUBBPJHNWEF-AWEZNQCLSA-N 333.436 0.810 0 1 ECAF Cc1nnc(CNC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)o1 207364074 LXMYYQFGKVEWLO-ZSGNIPIJSA-N 344.375 0.202 0 1 ECAF COC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)OC 1857749454 GSBSWVOTPGRUDN-LBPRGKRZSA-N 332.312 0.572 0 1 ECAF COc1cc(C[C@@H](C[C@@H](N)C(=O)O)C(=O)O)cc(OC)c1OC 13491587 GVQFSKLQFIGHBO-VHSXEESVSA-N 327.333 0.758 0 1 ECAF CNC(=O)C=CC1=CN2C(=O)c3ccc(C)c(O)c3N[C@@H](O)[C@@H]2C1 2356396594 PRRWHBNSRJELFG-LRDDRELGSA-N 329.356 0.845 0 1 ECAF CC(=CCNc1nc[nH]c2ncnc1-2)CO[C@@H]1C[C@@H](O)[C@H](CO)O1 2356398531 USCBZHVFIKDSMV-WOPDTQHZSA-N 335.364 0.148 0 1 ECAF CCOC(=O)[C@H]1CCCN(C(=O)C(=O)[C@]2(OC)CCCCO2)C1 26946501 LCIREBBOZGXFTP-LRDDRELGSA-N 327.377 0.900 0 1 ECAF CC[C@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCCN(C=O)CCCN21 33833226 TYRJPNHABXLXHV-ULQDDVLXSA-N 337.464 0.905 0 1 ECAF biogenic Cc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H]2CO)cc1 299815395 FZCROSZKQLEXNC-IHRRRGAJSA-N 327.402 0.880 0 1 ECAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@@H](O)CO)N1 587830135 BJKMNCYHKGVPLX-PAWXDDDFSA-N 334.185 0.663 0 1 ECAF Nc1nc(N2CCN3CCC[C@@H]3C2)nc2nc(-c3ccco3)nn12 13585785 QEMYZPCGEHEJTN-SNVBAGLBSA-N 326.364 0.646 0 1 ECAF CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CO)s2)cc1 66074759 XIWMTHWVCPJYPG-UHFFFAOYSA-N 328.375 0.790 0 1 ECAF CC(C)Oc1ccc(-n2nnnc2CN2CCN(CCN)CC2)cc1 1911586046 NBLKVEMWZMEUBA-UHFFFAOYSA-N 345.451 0.526 0 1 ECAF COCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CC1 95893330 ZCTFAGBTGMZKPR-VYDXJSESSA-N 330.384 0.745 0 1 ECAF CCCN(CCC)[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 5784885 BUYTVUNILOJUFD-MJBXVCDLSA-N 325.409 0.615 0 1 ECAF CC1(C)CN(S(C)(=O)=O)C[C@H]2CN(C(=O)C3CCCC3)CCN21 2356302814 CNLGDIDIIUDEDS-CQSZACIVSA-N 343.493 0.743 0 1 ECAF CC[C@H](O)[C@H]1C=CC[C@@H]2CC(=O)NCCCCN(C=O)CCCN21 2356690342 TYRJPNHABXLXHV-ZACQAIPSSA-N 337.464 0.905 0 1 ECAF COC(=O)C[C@@H](OC)[C@@H]1O[C@H](c2ccccc2)[C@@H](O)[C@@H]1OC(C)=O 35028855 LHWIBJDDRHTINZ-MNLARUNXSA-N 338.356 0.997 0 1 ECAF CNC(=O)/C=C/C1=CN2C(=O)c3ccc(C)c(O)c3N[C@H](O)[C@@H]2C1 85551477 PRRWHBNSRJELFG-PCFSSPOYSA-N 329.356 0.845 0 1 ECAF Cc1cc(C)n(-c2ccc([C@@H](C)NC(=O)[C@@H]3CNC(=O)CN3)cc2)n1 618014125 HFTIQAICDLBNRL-CJNGLKHVSA-N 341.415 0.754 0 1 ECAF CCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2S(=O)(=O)c1cccnc1 299843767 XUDHREMINVGAKW-RBSFLKMASA-N 325.434 0.811 0 1 ECAF O=S(=O)(NCCc1nc2cncnc2[nH]1)c1ccc(Cl)nc1 586941937 FJDOIVZZCCHGIE-UHFFFAOYSA-N 338.780 0.922 0 1 ECAF O=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccc(F)cc3Cl)CC2)C1 1857539971 SOZNCMOWUADYRE-KBPBESRZSA-N 348.827 0.759 0 1 ECAF CN(C)CC1(COc2ccc(S(C)(=O)=O)cc2)C[C@H](O)[C@@H](O)C1 2356301668 SUGOLCBNGWCMGD-GJZGRUSLSA-N 343.445 0.533 0 1 ECAF O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NC1Cc2ccccc2C1 2356295059 FMXLUDZZLGVUGM-ICUGJSFKSA-N 327.384 0.666 0 1 ECAF CCCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3CCCC3)C2)C1=O 2356577917 WZZNKVZQNVRZSL-LSDHHAIUSA-N 335.448 0.588 0 1 ECAF C[C@@](O)(CC(=O)O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 14824089 QKIROEHWPNQKQZ-GUYCJALGSA-N 348.355 0.896 0 1 ECAF biogenic OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1 299821025 JLJXOROVAFNSCP-WNRNVDISSA-N 339.432 0.133 0 1 ECAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccnc(O)c3[nH]2)c1 586937207 WZFVMTPRYNQFBE-UHFFFAOYSA-N 347.356 0.094 0 1 ECAF CNC(=O)[C@H](c1ccccc1F)N1CCC[C@H]1C(=O)N1CCOCC1 2356425296 CEKSFIRSAKHRBN-HOTGVXAUSA-N 349.406 0.936 0 1 ECAF CC(=O)N[C@H]1CCC[C@H](C(=O)NC2CCOCC2)CC(=O)N(C)C1 2356301418 ALWQXZYXRLTWSK-ZFWWWQNUSA-N 339.436 0.435 0 1 ECAF O=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)OCC2CCNCC2)C1 26402587 YCUMTXOGJSWWPO-CYBMUJFWSA-N 341.408 0.426 0 1 ECAF CC(=O)c1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCOCC2)no1 15673646 IBMBGNRMXQYAFB-KBPBESRZSA-N 335.404 0.894 0 1 ECAF biogenic Nc1nc(C2CC2)nc2c1nnn2Cc1nc2ccccc2c(=O)[nH]1 84690237 LYLKHIJZPWLBIA-UHFFFAOYSA-N 334.343 0.966 0 1 ECAF O=C(N[C@H]1CCS(=O)(=O)C1)n1ncc2ccc(Cl)cc2c1=O 587654506 KNDHEQSVAFFPEM-JTQLQIEISA-N 341.776 0.795 0 1 ECAF O=C(O)[C@H]1O[C@@H](OCc2cccc3ccccc23)[C@@H](O)[C@H](O)[C@H]1O 2356761312 WPPQYZITRWXIRF-LFYQSXPISA-N 334.324 0.249 0 1 ECAF CO[C@@]1(Cc2ccccc2)NC(=O)[C@](O)(Cc2ccccc2)NC1=O 2356790931 GEVKFAKZACYOTQ-RTBURBONSA-N 340.379 0.749 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccncc1 618014857 JOYHIRRESFRGTI-JDFRZJQESA-N 339.399 0.906 0 1 ECAF CCS(=O)(=O)N[C@H]1CN(Cc2cc(C)on2)C[C@H]2CCCO[C@@H]12 299843288 PVSVWKPIAYPLJM-VHDGCEQUSA-N 343.449 0.902 0 1 ECAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(N)ncnc2[nH]1 586957978 GKKSPDBPDNAMCQ-ZDUSSCGKSA-N 334.361 0.404 0 1 ECAF O=C1O[C@H]([C@@H](O)CO)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587531634 KKWFNFHMAQESIK-FDQGKXFDSA-N 346.335 0.117 0 1 ECAF CCCCNC(=O)[C@H]1[C@H]2C=C[C@]3(CN(CC(=O)OCC)C(=O)[C@H]13)O2 4991797 SDRLYENAAMMRGC-LRCAOYNASA-N 336.388 0.248 0 1 ECAF COCC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O 72175126 LVSCHKJONQTBRC-CQSZACIVSA-N 341.408 0.653 0 1 ECAF C/C=C1\C[C@]2(CO2)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 238765940 GIZHBBIDFVTESC-LUZWDSQUSA-N 349.383 0.326 0 1 ECAF CN(C)Cc1cn([C@@H]2CO[C@@H]3[C@@H](NCc4ccccc4)CO[C@H]32)nn1 25427834 XSOAQIZIWUYRRV-MLHJIOFPSA-N 343.431 0.837 0 1 ECAF biogenic Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=CN(C[C@H](N)C(=O)O)CC1=O)O2 587395163 KRMNCVGCTQLJPK-SJCJKPOMSA-N 345.355 0.092 0 1 ECAF O=C(Nc1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 13781303 POLPEKRITARBGB-ZJUUUORDSA-N 327.318 0.012 0 1 ECAF CC(C)(C)OC(=O)N(CCn1cnc2c(N)ncnc21)CC(=O)O 13860020 ZQXVKPCTWKTXPK-UHFFFAOYSA-N 336.352 0.730 0 1 ECAF COCCN1C[C@@H]2CN(Cc3ccc(C(=O)O)cc3)CCN2C1=O 2356287571 LRWJURRZZRWXNU-HNNXBMFYSA-N 333.388 0.953 0 1 ECAF COc1ccc(CCCC(=O)O)cc1[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26991875 MZHWDOHRGUAYNT-FYHSLNKMSA-N 340.372 0.645 0 1 ECAF CC1(C)S[C@@H]2[C@H](NC=[N+]3CCCCCC3)C(=O)N2[C@H]1C(=O)O 27523506 BWWVAEOLVKTZFQ-NTZNESFSSA-O 326.442 0.706 0 1 ECAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(F)c1O 115066492 WHWRUTXCXLERLP-UHFFFAOYSA-N 348.334 0.632 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CC2CC2)O1 95884682 NXJCBYVDQBKUGY-XUWVNRHRSA-N 326.437 0.484 0 1 ECAF OC[C@H]1O[C@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@@H](O)[C@@H]1O 12652664 SZBULDQSDUXAPJ-KBNOKHGBSA-N 349.391 0.182 0 1 ECAF COc1cc(/C=C/C(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O 1529545 SVOZVFTXNDIEBH-NWALNABHSA-N 340.284 0.543 0 1 ECAF in-vitro COc1cccc2nc3cc(C(=O)Nc4nnn[nH]4)nn3c(O)c12 27862225 DXKRMLDQUDWSCD-UHFFFAOYSA-N 326.276 0.362 0 1 ECAF Cc1c(C(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2nc(N)nc(O)c12 25966706 DELHTCXMMIFCPQ-SECBINFHSA-N 348.315 0.274 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3c(C)noc3C)[C@H]2O)c1 2356295261 YETOTESQAMQPJW-LJIZCISZSA-N 334.376 0.612 0 1 ECAF O[C@@H]1[C@@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356476258 GFLJIKJLTBHNIG-KHMAMNHCSA-N 336.779 0.747 0 1 ECAF Cc1cn([C@H]2C[C@H](n3cc(C(C)(C)C)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O 49784053 NEWSOUXWMBZHSE-DMDPSCGWSA-N 349.391 0.255 0 1 ECAF CCCN(CCC)[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 5784883 BUYTVUNILOJUFD-MCIONIFRSA-N 325.409 0.615 0 1 ECAF CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCCCN)C(=O)N(C)C 13537077 NBFABSIKTGZLGW-KGLIPLIRSA-N 344.456 0.342 0 1 ECAF O=C(O)Cc1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3 22476 QNZTYBLLVQDSEL-UHFFFAOYSA-N 339.307 0.848 0 1 ECAF O=C(O)CCNC(=O)c1ccnc(C(=O)NCCC2CCNCC2)c1 29488370 ZUZVMTXDCIVSCA-UHFFFAOYSA-N 348.403 0.406 0 1 ECAF Cn1c(=O)c2c(ncn2-c2nccc(-c3ccccn3)n2)n(C)c1=O 26662094 YEFBCGGUTRKWCE-UHFFFAOYSA-N 335.327 0.275 0 1 ECAF CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 95676922 OYAPENMSDPHQGH-SOUVJXGZSA-N 338.379 0.942 0 1 ECAF CNC[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C 95810128 FOLOUAULJSJVDY-UMVBOHGHSA-N 339.440 0.022 0 1 ECAF C[C@H](NC[C@@H]1NC[C@H](O)[C@H]1O)C(O)(c1ccccc1)c1ccccc1 261189026 YKDIBSLOOWMSJH-QZHFEQFPSA-N 342.439 0.594 0 1 ECAF O=C(CO[C@H]1CC[C@H]2[C@@H]1OCCN2c1ncccn1)N1CCCC1 299842192 LFFXABXKJHDBPO-DZKIICNBSA-N 332.404 0.852 0 1 ECAF CCOC(=O)C(C(=O)OCC)c1cc2c(O)nc(O)nc2nc1C 587560258 ZPLSLTNNYOKOQQ-UHFFFAOYSA-N 335.316 0.954 0 1 ECAF COC(=O)[C@]1([C@@H]2CCC(=O)O2)CC(=O)c2c(O)cc(CO)cc2O1 201783556 RSIDHYMVKNVPPS-BLLLJJGKSA-N 336.296 0.467 0 1 ECAF CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCNCC3)cc21 102133121 AKVXRLQLGSNVBI-UHFFFAOYSA-N 334.351 0.812 0 1 ECAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)[C@@H](C)COC 26655891 YDOLYDNEPLZCPR-MJBXVCDLSA-N 345.440 0.496 0 1 ECAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)Cc3cccs3)CO[C@H]12 4235756 CHDYJNPJOZYPKJ-OIMNJJJWSA-N 340.401 0.688 0 1 ECAF biogenic CCn1cc(C(=O)O)c(=O)c2cc(F)c(N=c3[nH][nH]c(=N)[nH]3)cc21 1911586350 VYHXIXNLLUTRGB-UHFFFAOYSA-N 332.295 0.555 0 1 ECAF CN(C(=O)C1CCOCC1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 299851546 RXIHCLROHWHTRB-BZUAXINKSA-N 326.437 0.486 0 1 ECAF Nc1nc(N)c2nc(CN3CCN(c4ccccc4)CC3)nnc2n1 13537701 YUVQKQXYTRSMCD-UHFFFAOYSA-N 337.391 0.301 0 1 ECAF O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1 1857614700 IJYCDEPJGITHIA-AWEZNQCLSA-N 344.346 0.473 0 1 ECAF CN(C)S(=O)(=O)c1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586909587 GZKQENFSXOTZNM-SNVBAGLBSA-N 325.390 0.771 0 1 ECAF COC(=O)/N=c1\[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 6018916 ZZJTXZJQTQRHDA-UHFFFAOYSA-N 340.361 0.184 0 1 ECAF N[C@@]1(C(=O)O)C[C@H](NC(=O)CCc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21 1772577742 MHGNPCZGYOTMGN-OTUNNCPPSA-N 332.356 0.237 0 1 ECAF COC(=O)CCNCCNS(=O)(=O)c1cccc2cnccc12 13860711 IGTSSQKVYSLTKO-UHFFFAOYSA-N 337.401 0.666 0 1 ECAF COC(=O)CNC(=O)N1CCN(Cc2ccc3nccnc3c2)CC1 21648983 YIFDZUKAFMQATQ-UHFFFAOYSA-N 343.387 0.630 0 1 ECAF COC(=O)[C@]1([C@@H]2OC(=O)[C@@H](O)[C@H]2C)CC(=O)c2c(O)cccc2O1 2356550424 OMVHTLWAVUQCOT-AHCYKSBESA-N 336.296 0.192 0 1 ECAF CN1CCC(N[C@@H]2CO[C@@H](CNC(=O)C3CCCC3)[C@@H]2O)CC1 2356587703 URXJULYSLSZRAU-OWCLPIDISA-N 325.453 0.105 0 1 ECAF CO[C@@H](C)[C@](O)(C(=O)OCc1ccn2c1C(=O)CC2)C(C)(C)O 14637500 UWQKMPYEPLVKBC-QFYYESIMSA-N 325.361 0.655 0 1 ECAF biogenic CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1c1nc(N(C)C)nc(C)c1C 91494649 LPJXMLBEAZLTCV-KGLIPLIRSA-N 334.468 0.934 0 1 ECAF CN1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]21 95884747 QBRAMBAEKSEBJN-XUWVNRHRSA-N 326.437 0.674 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccncc1 618014856 JOYHIRRESFRGTI-DXCKQFNASA-N 339.399 0.906 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCCn1ccnc1 618014520 VOVAUELDQRBPJC-XEZPLFJOSA-N 342.403 0.207 0 1 ECAF Cc1cccc(CN2C[C@H]3COC[C@@]3(COCC(=O)N(C)C)C2)n1 299841747 DXSMGRNXEWBNFW-MAUKXSAKSA-N 333.432 0.943 0 1 ECAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cnnc(O)c2[nH]1 586951747 XSRVDRUTSQXFJY-UHFFFAOYSA-N 326.363 0.862 0 1 ECAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(N)=O)cc2[nH]1 586937408 DBTIKISAZYOYLV-QMMMGPOBSA-N 348.388 0.435 0 1 ECAF O=P(O)(O)C(O)(Cn1cnc(-c2ccccc2)c1)P(=O)(O)O 13678562 SEXVQVXXIIQXET-UHFFFAOYSA-N 348.188 0.552 0 1 ECAF O=S(=O)(NC[C@@H]1OC[C@H](NC2CCC2)[C@@H]1O)c1ccccc1 2356382599 GYBKFNSMKJNJFR-KKUMJFAQSA-N 326.418 0.235 0 1 ECAF CCOC(=O)N1CCN(c2c(NC[C@H]3CCCO3)c(=O)c2=O)CC1 20379061 WPQZCYMSWLYNJX-LLVKDONJSA-N 337.376 0.152 0 3 ECAF aggregator COC(Cn1c2ccc(OC(C)=O)cc2c2c(=O)oc(=O)[nH]c21)OC 28015563 UEIBOHYZYGUZEV-UHFFFAOYSA-N 348.311 0.980 0 1 ECAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cc[n+](C)cc3)[C@H](C)[C@H]12 27658021 XHUWFRYGSSYPDI-LYIQGSDWSA-O 349.432 0.898 0 1 ECAF O=C(NCC(=O)N1CCCNCC1)c1coc(-c2cccs2)n1 82084886 IYBVULUTINKVLE-UHFFFAOYSA-N 334.401 0.955 0 1 ECAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)c1cnccn1 95904367 UJBVPSVPZHOSAF-VNHYZAJKSA-N 348.403 0.031 0 1 ECAF CCS(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95677947 RAGICHRDMJGUIX-BFHYXJOUSA-N 348.465 0.237 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCn1ccnc1 618014519 VOVAUELDQRBPJC-WOSRLPQWSA-N 342.403 0.207 0 1 ECAF O=C(O)[C@H]1[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@H]1C(=O)O 587970291 DYKQOYSHKJPRDG-PSVAKVPMSA-N 326.286 0.308 0 1 ECAF NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 169315742 GSJISCQBRJZKQP-UHFFFAOYSA-N 340.810 0.008 0 1 ECAF N#CN1CC[C@@H](NC(=O)N2CC(c3ccn(-c4cnccn4)n3)C2)C1 1857555385 NCQUDMJRPXRBPA-CYBMUJFWSA-N 338.375 0.326 0 1 ECAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)NCCOCCO 2467851 XPTDBEBIFMKTQV-QGZVFWFLSA-N 336.388 0.951 0 1 ECAF NC(=O)CC[C@@H](C(=O)O)N1C(=O)c2cccc3cc(N)cc(c23)C1=O 49052897 ZDAILVVZHMDSKY-LBPRGKRZSA-N 341.323 0.737 0 1 ECAF Cc1ccc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c2c1 587218089 FETFYYIDIHCRMU-ONGXEEELSA-N 348.359 0.175 0 1 ECAF CC(C)CNCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1 13825361 CMLMIINENSPQKQ-UHFFFAOYSA-N 340.492 0.805 0 1 ECAF CN(C)C(=O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O)c1 206596877 HOINLISSDXOOHG-LBPRGKRZSA-N 344.414 0.537 0 1 ECAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1 2356300596 QXUSIUUIOTVUKG-OWCLPIDISA-N 340.537 0.903 0 1 ECAF CN1C=CCC(C(=O)Nc2ccn([C@H]3CC[C@H](CO)O3)c(=O)n2)=C1 100049341 VFSRFXPOXAAIPJ-TZMCWYRMSA-N 332.360 0.585 0 1 ECAF N[C@H]1CN(Cc2ccc(-n3cncn3)cc2)C[C@H]1C(=O)N1CCCC1 28954992 FMAPRDREHYFIMQ-SJORKVTESA-N 340.431 0.649 0 1 ECAF COc1ccc(N2C(=O)[C@@H]3C/C(=C\N(C)C)C(=O)N3[C@@H]2N(C)C)cc1 1911573167 ZNXUYDOQPMPJIR-XAZATZFJSA-N 344.415 0.933 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N1CCOC(C)(C)C1 618012943 JCRQJLYPXHZJAH-WOSRLPQWSA-N 346.431 0.832 0 1 ECAF O=C(O)[C@H]1C(c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@@H]1C(=O)O 587970811 NJHIIXVWLRCHFX-KBPBESRZSA-N 345.355 0.894 0 1 ECAF COC(=O)c1cc(=O)n(-c2ccc3nn(C)nc3c2)cc1C(=O)OC 1651654 ZEEFILGKBGEOPG-UHFFFAOYSA-N 342.311 0.692 0 1 ECAF NS(=O)(=O)c1ccc(CON2C(=O)c3cccnc3C2=O)cc1 27520103 RGUZMHVZJGELMZ-UHFFFAOYSA-N 333.325 0.457 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3nccs3)[C@@H]2O)n1 2356295747 IZEFEQQJBJUQOJ-IKSZGEOFSA-N 336.417 0.772 0 1 ECAF CS[C@@H](F)C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 25963393 RDUNEPCHMZVXKP-XMRVGYQMSA-N 329.357 0.076 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@@H]1O)N1CCOCC1 2356705782 DTCDXFBZZYCXSI-KKUMJFAQSA-N 327.425 0.079 0 1 ECAF CN1C(=O)[C@@](C)(O)[C@@H](O)[C@@H]1Cc1ccc2c(c1)C[C@@H](C(C)(C)O)O2 49032057 YSTJGABLVSIEEQ-OWCBBSPXSA-N 335.400 0.256 0 1 ECAF COc1nccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586938900 LHGJCTBKTINXAQ-QMMMGPOBSA-N 336.377 0.740 0 1 ECAF O=C(O)c1cc(Br)cc2nc([C@H](O)[C@H](O)CO)[nH]c12 586891437 QIPHQIRGWTVLPC-VXNVDRBHSA-N 331.122 0.410 0 1 ECAF N[C@@H](CC[P@](=O)(O)[C@H](O)c1ccc(O)c(C(=O)O)c1)C(=O)O 1772581964 GGUVCADUSFVHLK-UFBFGSQYSA-N 333.233 0.154 0 1 ECAF Nc1nc(N)n(CCOCP(=O)(O)O)c(=O)c1-c1ccccc1 27556617 KHPVOLFEDJIJOJ-UHFFFAOYSA-N 340.276 0.227 0 1 ECAF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]12 2356838122 LQMGVAIARLXMTR-DGORSVRFSA-N 341.820 0.819 0 1 ECAF O=c1ccc2cc3ccoc3c(O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2o1 86004345 HBYXUKYDTXEALZ-UBEDBUPSSA-N 334.280 0.357 0 1 ECAF in-man CN(C)[C@@H]1CCN(c2cccc3c2S(=O)(=O)N2CC[C@H](C2)O3)C1 96019184 ZDJFPVYCKKMCLB-CHWSQXEVSA-N 337.445 0.982 0 3 ECAF Cc1nn([C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2CC(C)C)c(C)c1C 618012734 SVYCVZYBWNAKGK-VNHYZAJKSA-N 334.424 0.702 0 1 ECAF CCN(Cc1cccc(C)c1)C[C@@H]1N[C@@H]2[C@@H](C(=O)NC(=O)N2C)N1C 618013253 PJTMXENWCROKJD-PMPSAXMXSA-N 345.447 0.554 0 1 ECAF C[C@H](O)Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586888395 CLWFKICRQARXHG-LBPRGKRZSA-N 332.404 0.236 0 1 ECAF CN1CCc2cn(C)nc2C12CCN(CCN1CCOCC1)CC2 963954877 MMKHWUOADKNDQM-UHFFFAOYSA-N 333.480 0.531 0 1 ECAF NC1=C(N2CCCCC2)C(=O)NC2=N/C(=C\c3ccco3)C(=O)N21 1649833 WOJSGOACTWCHSJ-LUAWRHEFSA-N 327.344 0.562 0 1 ECAF O=C(O)c1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CC3)[C@H]2O)cc1 2356371135 HNSFAGPURSQAQX-ILXRZTDVSA-N 334.372 0.129 0 1 ECAF O=C(OC12CC3C[C@@H](C1)C(O)[C@@H](C3)C2)C(F)(F)S(=O)(=O)O 100078541 WFGUEKIEXGLZRN-JSPMKAMFSA-N 326.317 0.950 0 1 ECAF in-vitro COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cccn3)[C@@H]2O)c1 2356462999 LRSKBYFFIWEYKI-UUAJXVIYSA-N 331.372 0.707 0 1 ECAF CC(=O)O[C@@H]1CC(C)=C[C@H](O)[C@H](O)[C@@H]2[C@@H]3CC(C)(C)[C@]31O[C@H]2O 2356720441 AEAPRSLZIGMPLR-JUNFRJDCSA-N 326.389 0.740 0 1 ECAF O=C(O)CCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O 36472824 MJUTVWBUXZBUHW-IPQWEPCOSA-N 332.393 0.526 0 1 ECAF O=C1CC[C@H](C(=O)Nc2nnc(Cc3ccccc3F)s2)NN1 211853377 OBBWKSSIISZJTQ-SNVBAGLBSA-N 335.364 0.990 0 1 ECAF CC(=O)O[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C 196436189 YFQPDKABPCMKCA-LDXOSZSPSA-N 341.404 0.244 0 1 ECAF COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](n2cc(COc3ccccc3)nn2)C1 653866591 FASDEDSFNRMLBK-OAGGEKHMSA-N 345.355 0.623 0 1 ECAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2nc(Br)c[nH]c-2n1 587970866 NQLCHAAEQDMWFQ-ZXFHETKHSA-N 327.094 0.566 0 1 ECAF Cc1nccc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc12 587217947 DKQIASXHPPKNJO-PSASIEDQSA-N 349.347 0.090 0 1 ECAF COc1ncnc2c1c1ccsc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1772655153 JLZIHXZWEJXYKI-QYVSTXNMSA-N 337.357 0.266 0 1 ECAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cocn1 206065842 XINDKKBRBQEGQX-OYNZBZHQSA-N 345.355 0.173 0 3 ECAF COC(=O)[C@H]1C[C@H](NS(=O)(=O)c2cccs2)CN1C(C)=O 2356315851 NSWNOINAKSMWSQ-VHSXEESVSA-N 332.403 0.189 0 1 ECAF Cc1cn([C@H]2C[C@@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O 27718159 NGGASHOTQGRVLP-RBSFLKMASA-N 332.356 0.710 0 1 ECAF Cn1cc(CN2CCC[C@@]3(COCCN(Cc4c[nH]nn4)C3)C2)cn1 96076423 CRZUSPWGWZWRCY-QGZVFWFLSA-N 345.451 0.653 0 1 ECAF CCOc1ccc(S(N)(=O)=O)cc1-c1ncc(C(=O)O)c(=O)[nH]1 169335194 QATNRYFSLLLFDO-UHFFFAOYSA-N 339.329 0.181 0 1 ECAF CC(=O)O[C@H]1N([N+](=O)[O-])C(=O)c2cc(Cl)ccc2N1[N+](=O)[O-] 27707076 CMTSMDFSTLVZDH-SNVBAGLBSA-N 330.640 0.832 0 1 ECAF CCCCO[C@]12CO[C@H](c3ccc(CO)o3)O[C@@H]1[C@H](O)[C@H](CO)O2 2356497273 JEXANLJSKUFZDQ-OTJKEOIZSA-N 344.360 0.451 0 1 ECAF NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cc(=O)c(O)co1 45286723 FIDUCYJXWXTROD-LBPRGKRZSA-N 332.312 0.668 0 1 ECAF in-vivo Nc1nc(Cl)c(-c2ccco2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1 84619141 BMCSOSXSGOJTED-CCXSFMJYSA-N 340.767 0.487 0 1 ECAF C[C@H](O)Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586889949 IOJCECYDBTVCIT-JTQLQIEISA-N 325.390 0.507 0 1 ECAF O=C1CN(S(=O)(=O)c2c[nH]cn2)CC(=O)N1CCc1ccccc1 429663 DKGGMKCFLISZPF-UHFFFAOYSA-N 348.384 0.012 0 1 ECAF C[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)O 1642775 FEKYGMFLLGGTIT-VHSXEESVSA-N 343.380 0.091 0 1 ECAF NC(=O)[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1 100081638 GPXKVULNYYNGDP-GFCCVEGCSA-N 338.323 0.765 0 1 ECAF in-vitro Cc1cn([C@@H]2C[C@@H](O)[C@H](CSCCCC(=O)O)O2)c(=O)[nH]c1=O 40511658 IXSIKDDFZIUVQL-VWYCJHECSA-N 344.389 0.091 0 1 ECAF COc1ccccc1CNC(=O)C[C@@H]1C=C[C@H](NC(C)=O)[C@H](CO)O1 95907162 ZBSOSSUWVYAVHC-ZOBUZTSGSA-N 348.399 0.522 0 1 ECAF C[C@@H](O)[C@H](N)C1=N/C(=C/c2c[nH]c3ccccc23)C(=O)N1CC(=O)O 98208756 COQNVMWLDCUFMG-FNYALHRNSA-N 342.355 0.542 0 1 ECAF in-vivo CC(C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)O)CC1 8235748 KOYHYIXVOFGDGD-XVSSEFHLSA-N 327.425 0.482 0 1 ECAF biogenic CNC(=O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12 28760461 WUGKGLJINMORGZ-UHFFFAOYSA-N 338.323 0.581 0 1 ECAF CC(=O)O[C@@H]1C=C(Br)[C@H](O)[C@@H](Br)[C@@H]1O 14966307 SZUKEOATVAOYRA-OOJXKGFFSA-N 329.972 0.696 0 1 ECAF biogenic CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccncc2)O1 95886071 QVUYLYKCJTWWHI-LTIDMASMSA-N 349.431 0.327 0 1 ECAF Cc1cccc2nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c12 587223101 VPNPZFVYOUUSOR-GXSJLCMTSA-N 348.359 0.175 0 1 ECAF C[C@@H]1C(=O)[C@]2(C=CN1CCO)NCCc1ccc(C(=O)N(C)C)cc12 962925428 MRBULCFGLONXDU-BFUOFWGJSA-N 343.427 0.509 0 1 ECAF O=C1CN(c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)CCN1 203749799 WVLAYLIGJMFARP-LBPRGKRZSA-N 341.419 0.373 0 1 ECAF CN1CCN(c2nc(N3CCOCC3)c3sc(CO)cc3n2)CC1 1772579630 ONYUTRBXTXRRQK-UHFFFAOYSA-N 349.460 0.772 0 1 ECAF O=C(CCCCC1CCCCC1)OC[C@H](O)[C@H]1OC(=O)[C@@H](O)C1=O 169684950 LFDGQBHODLGSBR-VBNZEHGJSA-N 342.388 0.887 0 1 ECAF Cc1cc(C(=O)NCC2(COc3cnccn3)C[C@@H](O)[C@H](O)C2)no1 2356468180 SMVPYHRLZULVDD-CHWSQXEVSA-N 348.359 0.084 0 1 ECAF CO[C@@]12CC[C@@](C)(C=C3OC(=O)C(CO)=C3[C@H](O)C[C@@]1(C)O)O2 2356556874 RPERDHKGSZXTRZ-CXOGBFNASA-N 326.345 0.143 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1cccnc1 618014976 RAENHUICPDGEOQ-QEORTHHSSA-N 339.399 0.906 0 1 ECAF NCCCC(=O)Nc1ccc2nc(N3CCNCC3)nc(O)c2c1 473122853 JXRHFSZNVUPMJD-UHFFFAOYSA-N 330.392 0.422 0 1 ECAF C[C@@H]1O[C@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586917042 KCZRASYWCLUPBT-XHDPSFHLSA-N 330.388 0.773 0 1 ECAF O=C(CCCCC1CCCCC1)OC[C@H](O)[C@@H]1OC(=O)[C@@H](O)C1=O 18178545 LFDGQBHODLGSBR-RCBQFDQVSA-N 342.388 0.887 0 1 ECAF Cc1nc2cnc(N3CCN(C)CC3)nc2n(C[C@H]2CCCO2)c1=O 4238982 JLHLVFFXNMQLMS-CYBMUJFWSA-N 344.419 0.426 0 1 ECAF O=c1[nH]/c(=C\c2c[nH]c3ccccc23)c(=O)[nH]/c1=C\c1ccccn1 28091364 IBTLGRDFXGJNQT-CQRYCMKKSA-N 330.347 0.597 0 1 ECAF CN(C)Cc1cn([C@@H]2CO[C@@H]3[C@H](NCc4ccccc4)CO[C@@H]32)nn1 2356870541 XSOAQIZIWUYRRV-BRSBDYLESA-N 343.431 0.837 0 1 ECAF COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc1 14724674 NRDKOXSXHXTKHR-YYIAUSFCSA-N 348.351 0.236 0 1 ECAF biogenic CCOC(=O)CCCC(=O)NCCc1cnc2nc(O)nc(O)c2c1 587554141 JAYPAZQVVHSXMH-UHFFFAOYSA-N 348.359 0.828 0 1 ECAF COCn1c(C[C@@H](O)COCc2ccccc2)c(C)c(=O)[nH]c1=O 169353953 BSKUDYYTKMAJPM-CQSZACIVSA-N 334.372 0.569 0 1 ECAF Cc1ccccc1-c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 33964620 QBLGNGUSNFIKPR-BNGXUDDSSA-N 342.355 0.413 0 1 ECAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(C(N)=O)cc2[nH]1 586923730 STPAGHSGUFNDHL-UHFFFAOYSA-N 333.373 0.510 0 1 ECAF CCCc1c(O)ccc2c1O[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)CC2=O 587485241 ULAMTOSTFWHPMC-VLSJOBMHSA-N 340.372 0.142 0 1 ECAF Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)C(=O)NCC12CCOCC2 963508450 KKOIXNZHMATWRR-SCLBCKFNSA-N 346.383 0.421 0 1 ECAF CO[P@@](=O)(CC[C@H](N)C(=O)O)Oc1cccc(CC(N)=O)c1 1772589940 AIFZVEQVTWQZEX-SAHAZLINSA-N 330.277 0.735 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1OCC1CCCCC1 17252114 VKYFOMLGBXMJCM-YUTCNCBUSA-N 340.376 0.136 0 1 ECAF CCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 169294858 GFKXIDZSXVVHFV-KHMAMNHCSA-N 332.400 0.821 0 1 ECAF N=C(CCC(=O)O)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O 58638543 HQWMTGYOYORUQE-RDLPDGBSSA-N 345.311 0.943 0 1 ECAF in-vivo O=C(NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O)c1ccncc1 2356435231 VXEMMJIZWKLUQE-IKGGRYGDSA-N 345.374 0.869 0 1 ECAF O=C(O)CCNC(=O)[C@@H]1CCN(C(=O)CCC2CCNCC2)C1 26471957 GDEQCJXHHVMPLM-CYBMUJFWSA-N 325.409 0.206 0 1 ECAF CNC(=O)/C=C/C1=C[C@@H]2[C@@H](O)Nc3c(ccc(C)c3O)C(=O)N2C1 33953966 VMOHRPRQENZZPX-WVKRUXSZSA-N 329.356 0.498 0 1 ECAF in-vitro O=c1ccc2cc3ccoc3c(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2o1 257432323 HBYXUKYDTXEALZ-AEPCNGEQSA-N 334.280 0.357 0 1 ECAF endogenous,in-man Cn1c(C2=CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 299827870 ONPKMIYEKBFJSF-UHFFFAOYSA-N 345.330 0.969 0 1 ECAF COc1ccc([C@@H]2C3=C(COC3=O)Nc3c2c(O)nc(=O)n3C)cc1 1772654042 RDJWSVQIOXAMKF-LLVKDONJSA-N 341.323 0.863 0 1 ECAF CC(=O)N[C@H]1[C@@H](Oc2ccc3ccccc3c2)O[C@@H](CO)[C@@H](O)[C@@H]1O 4103788 QKMSGRRTZKSWCS-TZNCUMHOSA-N 347.367 0.162 0 1 ECAF CC[C@@H](C)[C@@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 6907989 OEXFGWNNKZBBJV-QMTHXVAHSA-N 347.371 0.695 0 1 ECAF biogenic O=C(/C=C/c1ccccc1)N[C@@H](Cn1cncn1)CP(=O)(O)O 26163936 ZWRYFOGXQYPGGX-YBJDMEARSA-N 336.288 0.654 0 1 ECAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(O)nc(S)nc3[nH]2)o1 586931274 POINLVRALUXSEW-UHFFFAOYSA-N 341.374 0.858 0 1 ECAF NC(=O)CC[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100386510 MHJZIHCMEIRGHH-NSHDSACASA-N 332.360 0.705 0 1 ECAF endogenous,in-vitro CNC1=NS(=O)N=C1NCCSCc1ccc(CN(C)C)o1 26184240 MLEQRRUOXXDANO-UHFFFAOYSA-N 343.478 0.773 0 1 ECAF CNc1nc(OC)c(C(=O)NC2CN(C)CCN(C)C2)cc1Cl 22928213 FDLYNYJLMXYFOP-UHFFFAOYSA-N 341.843 0.761 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@H]1O)Nc1ccccc1 2356762638 KIRBKHFEJXLHOS-HRCADAONSA-N 335.404 0.705 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCC2)[C@H](CO)O1 95676163 MHCXBMBZURQYRG-RDBSUJKOSA-N 327.425 0.615 0 1 ECAF C/C=C/CN1[C@H](S[C@H](C)C(C)=O)N[C@@H]2[C@@H]1C(=O)NC(=O)N2C 618016098 CCADWTXWWPEDBD-PHMVSKTJSA-N 326.422 0.338 0 1 ECAF CCOC(=O)[C@@]1(CC(N)=O)CCCc2cc3c(O)nc(O)nc3nc21 587553358 GRRFZMKFVZKDLX-MRXNPFEDSA-N 346.343 0.449 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1/C=C/Br 13529585 DNFFZQMJVSAHIL-HQVZTPEFSA-N 343.177 0.207 0 1 ECAF CN1CCN(C[C@@H]2N=c3cccc4c3=C(c3ccccc3-4)[N+]2=O)CC1 102239551 ZVVSKZYFSXJGFS-GOSISDBHSA-N 333.415 0.809 0 1 ECAF COC(=O)C(CC(=O)O)(CC(=O)O)NC(=O)COc1ccccc1 43079915 OAPKRAUFMYYLSD-UHFFFAOYSA-N 339.300 0.043 0 1 ECAF NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)C1CCCC1 13002723 UKQOBAWZNJCNOH-KGLIPLIRSA-N 347.419 0.104 0 1 ECAF C[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 13153308 YIZYRSAPVHEIOK-OYFCHPHHSA-N 330.384 0.287 0 1 ECAF COC(=O)[C@@H]1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2)C1 1857543376 DDHTXLSWEKZONS-SNVBAGLBSA-N 326.374 0.477 0 1 ECAF CO[C@@H]1OC[C@@H]2OC(C)(C)O[C@H]2[C@@]1(F)CCn1ccc(=O)[nH]c1=O 40519648 JEJDFBPHTAKGGE-NFOTXUCKSA-N 344.339 0.158 0 1 ECAF Cc1c(CC(=O)N2CCN(C)CC2)c(=O)oc2cc(O)cc(O)c12 96914061 KDEOTNAFXDVSIF-UHFFFAOYSA-N 332.356 0.829 0 1 ECAF CN(C)C(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 95676929 OYAPENMSDPHQGH-RRFJBIMHSA-N 338.379 0.942 0 1 ECAF Nc1cccc(C[C@H]2CNC[C@@H]2NC[C@@H](N)Cc2ccccc2)n1 59086641 DOAKWAVPWDYBCX-BQFCYCMXSA-N 325.460 0.954 0 1 ECAF CCn1nccc1NC(=O)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61904944 ZCBPEVIMPOXFFZ-GARJFASQSA-N 338.389 0.795 0 3 ECAF Cc1c[nH]c(CN(C)C(=O)[C@@]23CNC[C@@H]2CN(c2ncccn2)C3)n1 65394697 YGRMPTXCFKNTTQ-CXAGYDPISA-N 341.419 0.193 0 1 ECAF CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC 2356614185 KNRFVABXCBPQGC-QKGCVVFFSA-N 348.348 0.189 0 1 ECAF C[C@@H]1OC(=O)CC[C@@H](O)[C@H](C)OC(=O)C[C@@H](C)OC(=O)/C=C/[C@H]1O 34647020 KIBZGGIVYAKKPJ-VGOUJBTESA-N 344.360 0.243 0 1 ECAF COc1cc2c(C)c(CCC(=O)NCCO)c(=O)oc2c(C=O)c1O 221406978 VXQCYYHGYCETQL-UHFFFAOYSA-N 349.339 0.669 0 1 ECAF CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)OC)CC[C@@H]21 95886409 LLYGNRGSZXUGSI-XDQVBPFNSA-N 344.408 0.278 0 1 ECAF CN(C)Cc1cccc(CSCCNC2=N[S@@](=O)N=C2N)c1 253695219 YXVYVGNCCVXDLF-QFIPXVFZSA-N 339.490 0.919 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1cc[nH]n1 618014268 OZGFBIBBJCRXDX-JVLSTEMRSA-N 328.376 0.234 0 1 ECAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(C(N)=O)c2[nH]1 586938039 IIMKJEQVTDWBLZ-QMMMGPOBSA-N 348.388 0.435 0 1 ECAF Cc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2CO)cc1 5844967 FZCROSZKQLEXNC-MELADBBJSA-N 327.402 0.880 0 1 ECAF CC=C1CC(=O)[C@](C)(O)C(=O)OC[C@@H]2CCN3CC[C@H](OC1=O)[C@H]23 2356478589 JTYPFYKDYZAATH-GWIFVGGISA-N 337.372 0.206 0 1 ECAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@H]4OC(=O)[C@@](CC2)([C@H](C)[C@H]4O)[C@@]31O 2356824465 GUYXSLDVVLPJSY-VYRPUYNWSA-N 328.364 0.584 0 1 ECAF NC(=O)CCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72141508 JXPKFGRMWSMPCM-AWEZNQCLSA-N 331.328 0.309 0 1 ECAF COC(=O)c1ccccc1OC[C@@H](O)CNC(C)(C)CNC(N)=O 34139512 ZUPUXMFRPNEXKR-NSHDSACASA-N 339.392 0.249 0 1 ECAF Cc1cn([C@H]2C[C@@H](O)[C@H](CSCCCC(=O)O)O2)c(=O)[nH]c1=O 40511659 IXSIKDDFZIUVQL-OUAUKWLOSA-N 344.389 0.091 0 1 ECAF NC(=O)c1nccc2c1[nH]c1ccc(S(=O)(=O)NCCO)cc12 84756811 KOTFFBMTBPVTJV-UHFFFAOYSA-N 334.357 0.086 0 1 ECAF CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)NC3CC3)CC[C@@H]21 96064412 QBJSKCLBPNIMGC-SNPRPXQTSA-N 332.408 0.461 0 1 ECAF CSc1nc(N(C)C)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1 95558376 QMOHPJCLBLLAFA-VGMNWLOBSA-N 325.394 0.255 0 1 ECAF CN1CCN(c2ccc3nc([C@@H](N)CP(=O)(O)O)[nH]c3c2)CC1 586920500 SKNVWYAPHZUIPZ-NSHDSACASA-N 339.336 0.492 0 1 ECAF Cn1nccc1CS(=O)(=O)Cc1nc2c(O)nc(S)nc2[nH]1 586923270 IDMCONDCGDHGGS-UHFFFAOYSA-N 340.390 0.196 0 1 ECAF N#CN1CC[C@@H](NC(=O)[C@H]2CC(=O)N(Cc3ccc(F)cc3F)C2)C1 1857599710 ASCMMZDWRGMGAZ-GXTWGEPZSA-N 348.353 0.985 0 1 ECAF CN(C)Cc1ccc(CSCCNC2=NS(=O)N=C2N)o1 1585788 IZTBLLPMEZOKSV-UHFFFAOYSA-N 329.451 0.512 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3c(C)noc3C)[C@H]2O)n1 2356307846 YHNWWEIIYQUATE-HMDCTGQHSA-N 348.403 0.920 0 1 ECAF CC(C)[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1 8235878 DHNDSUHNNQOIST-CHWSQXEVSA-N 327.425 0.434 0 1 ECAF biogenic Cc1cc2c(cc1O)[C@@]1(CN=CNc3[nH]cnc31)N[C@H](C(=O)O)C2 963493110 VNJWZJTZBQXHOS-MEDUHNTESA-N 327.344 0.720 0 1 ECAF COC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc2c(c1)OCO2)NC(C)=O 201438254 JNXYAMFIIZRBNJ-JOYOIKCWSA-N 336.344 0.140 0 3 ECAF Nc1nc(OCC2CC2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)S3)c2n1 3801393 NVPMZVUNJLJNNH-IVZWLZJFSA-N 337.405 0.555 0 1 ECAF O=C(NCC1(COc2cnccn2)C[C@@H](O)[C@H](O)C1)c1cccnc1 2356301531 KUFWYRIDEHRITM-ZIAGYGMSSA-N 344.371 0.182 0 1 ECAF N[C@H]1NC(=O)N([C@@H]2CSC3(COP(=O)(O)OC3)O2)C=C1F 28771284 FAXUNPKZGLHWDE-BQBZGAKWSA-N 341.257 0.040 0 1 ECAF CC1(C)COC(=O)CCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O 26962946 SCVUKLQJXJUQBM-NSHDSACASA-N 325.361 0.843 0 1 ECAF Nc1cccc2c1cnn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1O 27519192 SVTUYYBDSPYICM-NNYUYHANSA-N 327.233 0.393 0 1 ECAF O=C1NC(=O)[C@@H]2[C@@H]3O[C@@H](C=C3[C@@](O)(c3ccccc3)c3ccccn3)[C@@H]12 40585182 TXPULRIETNTNHY-IQMMLEMLSA-N 348.358 0.914 0 1 ECAF CN(C)c1nccc(N2CCO[C@H]3CN(CC4CCOCC4)C[C@H]32)n1 96248884 RESNZDNFIMVSFN-CVEARBPZSA-N 347.463 0.859 0 1 ECAF O=C1NCCN(Cc2ccccc2)[C@H]1CC(=O)N1CCC(O)CC1 12072798 NZHIYRZPHVBIGF-INIZCTEOSA-N 331.416 0.360 0 1 ECAF CC(=O)O[C@@]1(C)C[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@H](C)C1 15120849 UFDHNJJHPSGMFX-FYXCSKNLSA-N 339.388 0.727 0 1 ECAF CC(=O)O[C@@H]1c2cc3c(cc2[C@@]24C=C[C@H](O)C[C@H]2N1C[C@H]4O)OCO3 2356389388 TYNGONFYARNAQD-NKEQUCRHSA-N 345.351 0.594 0 1 ECAF COc1ccc(OC)c([C@@H]2[C@@H](C(C)=O)C(=O)C(=O)N2CCC(=O)O)c1 109123874 KKVAAAFUZQZMST-HUUCEWRRSA-N 349.339 0.836 0 1 ECAF C[C@@]1(C(=O)NCCN2CCOCC2)C=CCN1C(=O)c1ccccc1 33913740 LEFRKFQIRCQYGZ-IBGZPJMESA-N 343.427 0.906 0 3 ECAF OC[C@H]1O[C@@H](n2ncc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O 49113687 FKRWIATUNQWWIT-BRXULGCHSA-N 349.391 0.182 0 1 ECAF O=P(O)(O)C(O)(CCCCc1ncccn1)P(=O)(O)O 1857772414 HYJZEXDLWDGEHL-UHFFFAOYSA-N 326.182 0.191 0 1 ECAF NC(=O)CC[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O 100386507 MHJZIHCMEIRGHH-LLVKDONJSA-N 332.360 0.705 0 1 ECAF endogenous,in-vitro C[C@H](NC(=O)[C@@H]1CCCN1c1nc2ccccc2c(=O)o1)C(N)=O 27526525 VSBUFMMQEDKIMI-CABZTGNLSA-N 330.344 0.147 0 1 ECAF CCS(=O)(=O)N1CCN(c2cc([C@H]3CCCNC3)ncn2)CC1 39381001 UKMYZYGAFDIEMI-ZDUSSCGKSA-N 339.465 0.415 0 1 ECAF Cc1c(CCOC(=O)[C@@H](N)CCC(=O)O)c(CO)cc2c1C(=O)CC2 238747033 PHDNTWDRIHMZKO-AWEZNQCLSA-N 349.383 0.894 0 1 ECAF CCCn1c(=O)c2[nH]c(-c3cc(N)n(C)n3)nc2n(CCC)c1=O 13559711 WBHQSNZTNHUEAG-UHFFFAOYSA-N 331.380 0.689 0 1 ECAF O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1 4929746 LDOXRSCJZRHMPX-UHFFFAOYSA-N 341.418 0.906 0 3 ECAF Nc1nc(-c2ccc(P(=O)(O)O)o2)c(N2CCOCC2)s1 66104661 DXTSCJAOOQJSMP-UHFFFAOYSA-N 331.290 0.625 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3nccs3)[C@H]2O)n1 2356295751 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342.392 0.343 0 1 ECAF Nc1nc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)cc(C2CC2)n1 72110227 OLIVJVDLZHPMAS-HOTGVXAUSA-N 328.372 0.851 0 1 ECAF O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NCc1ccncc1 95904070 LAUPKJTVJNTTLS-ARFHVFGLSA-N 345.399 0.299 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 95676924 OYAPENMSDPHQGH-RBSFLKMASA-N 338.379 0.942 0 1 ECAF Cc1cnc(Nc2cnn(C)c2)nc1N[C@@H]1CO[C@@H]2[C@@H](O)CO[C@@H]12 1772654276 LRELQHSRUPKYKQ-MROQNXINSA-N 332.364 0.201 0 1 ECAF N[C@H]1CN(Cc2ccc(-n3cnnn3)cc2)C[C@H]1C(=O)N1CCCC1 28954975 ZMVRUCRGLAMXCW-CVEARBPZSA-N 341.419 0.044 0 1 ECAF Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccn2)n(C)c1=O 28872411 UXZFQZHWBQFCKH-UHFFFAOYSA-N 340.387 0.282 0 1 ECAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC(=O)O)C(=O)O 40406729 LKKDYAZRMNSFJN-JSGCOSHPSA-N 347.371 0.862 0 1 ECAF in-vivo CCOC(=O)c1ccc(NC(=O)C2C(=O)N(C)C(=O)N(C)C2=O)cc1 1772603455 WULJGQBJQTVMQV-UHFFFAOYSA-N 347.327 0.468 0 1 ECAF Cn1ccnc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@@H]1O 2356294604 CRGGLNCVPZOFQS-LPUQOGTASA-N 339.783 0.086 0 1 ECAF C=C(Br)C(=O)Nc1cc(C(=O)NCCC(=N)N)n(C)c1 28258693 IJRQWAGWQZTMEV-UHFFFAOYSA-N 342.197 0.928 0 1 ECAF CC(=O)N[C@H](CS[C@H]1CC(=O)O[C@@H]1CCCCC(=O)O)C(=O)O 2356655854 NLUKKAJWEQUYID-MXWKQRLJSA-N 347.389 0.638 0 1 ECAF C[C@@H]1CNc2c(NCc3cccc(O)c3)c(=O)n(CCN)c(=O)n21 82211111 ALZKUGQGFVDWDV-SNVBAGLBSA-N 331.376 0.273 0 1 ECAF O=S1(=O)C[C@H](N2CCN(CC3CC3)CC2)CN1C1CCCC1 96021077 MCGPBQSEYURXRU-MRXNPFEDSA-N 327.494 0.971 0 3 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC[C@@H]1CCCO1 618013480 SQHLSFIODJVVIH-ZJOBFFGXSA-N 346.431 0.880 0 1 ECAF O=C(O)[C@H](O)[C@H](O)c1nc2c(Br)cnc(Cl)c2[nH]1 586893041 UIBIQHRVQLWAEL-NTSWFWBYSA-N 336.529 0.853 0 1 ECAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@@H]1O 2356317453 SFQOOTLPWKPPBX-QCODTGAPSA-N 346.387 0.770 0 1 ECAF CN1CCNC(=O)[C@@H]1CC(=O)NCCc1cnn(-c2ccccc2)c1 20202711 IHIIMZVJEFXKDX-INIZCTEOSA-N 341.415 0.351 0 1 ECAF O[C@@H]1[C@H](NC2CCOCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cnc2ccccc21 2356297547 WARGEXYHLWUVLG-SFFUCWETSA-N 345.399 0.831 0 1 ECAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC3CCNCC3)O2)no1 2356705103 VKUVUSCPSUVPLE-XIRDDKMYSA-N 339.436 0.614 0 1 ECAF C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533723 SRWHOMSJBMFANK-QLNKUFCHSA-N 336.384 0.363 0 1 ECAF Cc1cn([C@@H](C)OCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O 6523417 KFGGILSLAMVDCQ-LLVKDONJSA-N 343.339 0.676 0 1 ECAF COCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@@](C)(O)C[C@@H]2O)OC1=O 28969971 KSBUVUDANITIFW-AREORGLZSA-N 326.345 0.143 0 1 ECAF Cc1cn([C@H]2C[C@H](O)[C@@H](CNCc3ccccc3)O2)c(=O)[nH]c1=O 38541702 NSMDAELJFGMMCV-RRFJBIMHSA-N 331.372 0.283 0 3 ECAF Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NCc1ccccc1 84706807 XAEPACRRPGXBRF-RRFJBIMHSA-N 331.372 0.805 0 1 ECAF COC(=O)[C@H](C)NC(=O)[C@@H]1CNCCN1C(=O)C1CCCCC1 25417361 CMEBMLUFGUOFGT-AAEUAGOBSA-N 325.409 0.045 0 1 ECAF biogenic COC(=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1OC 587229108 OMZHQVLBTJMTIU-UHFFFAOYSA-N 336.348 0.122 0 1 ECAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 587231600 PKYIHGWZTNXSPJ-IUCAKERBSA-N 335.364 0.801 0 1 ECAF O=C(OC[C@H]1O[C@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O)c1ccccc1 169298961 UDIXPZFDRWDWAJ-ZZVYKPCYSA-N 330.296 0.120 0 1 ECAF COc1ccc(CCN2C(=O)C(=O)N(CC(=O)O)C2=O)cc1OC 29563431 GXOSZMCPUUUMTI-UHFFFAOYSA-N 336.300 0.122 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccnc3)[C@H]2O)c1 2356587215 CECGPPQTWIYBJM-QMIVOQANSA-N 345.359 0.434 0 1 ECAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1ccccc1 2356828189 ITMIPRADGNEJIV-SYQHCUMBSA-N 344.375 0.367 0 1 ECAF CNC(=O)[C@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2N1C 299842471 GTLCCLNDLHZUMX-ZNMIVQPWSA-N 337.445 0.267 0 1 ECAF Cc1cccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12 587220112 MPYWOPRTMKELMH-KOLCDFICSA-N 348.359 0.695 0 1 ECAF O=C(NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1)C(=O)N1CCCC1 1857621218 KEFUIYRQQCJSGI-BZUAXINKSA-N 345.399 0.542 0 1 ECAF CN(C)C[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@H]1O 2356668485 RPCYTYXDVVSNPJ-FQEAEBOJSA-N 334.363 0.092 0 1 ECAF Cc1c(O)cc(C(C)C)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85947724 KKDBPBRQLCHZDX-GCSSGZNBSA-N 328.361 0.003 0 1 ECAF in-man CC(=O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@@H]1OC(C)=O 14960218 SKDMUZGQFAEWOS-AXFHLTTASA-N 335.320 0.191 0 1 ECAF CC(C)C(=O)NC[C@@H]1O[C@H](Cc2cc(CN(C)C)on2)CC[C@@H]1O 2356287477 KGZLPBDZNFXLNB-BPUTZDHNSA-N 339.436 0.959 0 1 ECAF O=C1[C@H](O)[C@](O)(c2ccccc2)[C@@H]([C@H](O)c2ccccc2)N1CO 2356331543 ZBOURGDYCAQNKG-CBZIJGRNSA-N 329.352 0.129 0 1 ECAF COCCN1C(=O)[C@H]2C[C@@H](CN2S(C)(=O)=O)Oc2ccccc21 2356606313 LDBASZMSAGZHRE-WCQYABFASA-N 340.401 0.461 0 1 ECAF CNC(=O)c1cccc([C@H]2CNCCN2C(=O)c2ccn(C)n2)c1 299850983 REWRCWCECIRLSS-OAHLLOKOSA-N 327.388 0.566 0 1 ECAF CN(C)S(=O)(=O)c1ccc2nc(-c3cnc(N)nc3O)[nH]c2c1 587253687 NEAHGRICNGHBFK-UHFFFAOYSA-N 334.361 0.558 0 1 ECAF CNS(=O)(=O)NCc1nc2c(F)cnc(Br)c2[nH]1 586941513 AIWJKNNAOCKDNQ-UHFFFAOYSA-N 338.162 0.413 0 1 ECAF CCOC(=O)[C@@H](NC(C)=O)[C@]1(C)NCCc2nc3ccccn3c21 962985564 FYTZCCFQQGFMNG-PBHICJAKSA-N 330.388 0.763 0 1 ECAF CCOC(=O)[C@@H](N)Cc1nc2ccccc2nc1CP(=O)(O)O 13861300 VSJPNNDBEPAQIH-VIFPVBQESA-N 339.288 0.740 0 1 ECAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CO 28360771 HXAVEIDDHUAVRK-ZDUSSCGKSA-N 325.796 0.398 0 1 ECAF Cc1ccc(NC(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(F)(F)F 61908409 PCKCLWIZJWEDKX-DDHJBXDOSA-N 335.278 0.434 0 3 ECAF COC(=O)[C@]1([C@@H]2OC(=O)[C@H](O)[C@H]2C)CC(=O)c2c(O)cccc2O1 2356550428 OMVHTLWAVUQCOT-UFEGPYSHSA-N 336.296 0.192 0 1 ECAF O=C(N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO)c1ccccn1 95904427 QAGCKDIIXMSCMA-FMKPAKJESA-N 347.415 0.636 0 1 ECAF CC(C)NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO 95605383 HEEHATNYTPMZPY-IHRRRGAJSA-N 327.425 0.519 0 1 ECAF CNS(=O)(=O)c1cc(-c2nc3nc(C(=O)OC)ccc3[nH]2)n(C)c1 586947370 MXKVDCJGOGPZRP-UHFFFAOYSA-N 349.372 0.658 0 1 ECAF 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2356287399 IHZQSUCXANKLBD-CWLKWCNXSA-N 335.448 0.742 0 1 ECAF OC[C@H]1O[C@@H](n2ccc3c(N4CCCCC4)ncnc32)[C@H](O)[C@@H]1O 29057894 XQSQEKPKWZTSJN-BRXULGCHSA-N 334.376 0.033 0 1 ECAF CO[C@@H]1[C@H](OCc2ccccc2)[C@@H]2CO[C@@H](O2)[C@@H]1OS(=O)(=O)O 29414063 CLHDFXZIPQDKGI-MRTXSQPYSA-N 346.357 0.530 0 1 ECAF CCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](OC(C)=O)[C@H]1NC(C)=O 95555471 XVFKNVVBINWIOE-NJZAAPMLSA-N 329.349 0.953 0 1 ECAF Cc1cnc(N2CCC[C@@H](C(N)=O)C2)nc1N[C@H]1CCSC1=O 299882921 QNQUYLOSXYISGV-MNOVXSKESA-N 335.433 0.931 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O)c1ccc(F)cc1 2356308242 FVAIQYKSQYXSSZ-IXDOHACOSA-N 345.374 0.869 0 1 ECAF O=C(NC(=O)N1CCCC[C@@H]1CCO)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 28820215 ZNGQIWUQPGTNOB-LBELIVKGSA-N 340.376 0.338 0 1 ECAF O=C(NCc1cccnc1)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1 61925917 CDPXXMVJRWGNQF-YNEHKIRRSA-N 335.385 0.651 0 3 ECAF CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)C(C)C 28389408 UDJJPTGNUPEWQC-GWCFXTLKSA-N 348.371 0.891 0 1 ECAF Nc1nc(N)c(-c2ccc(Cl)cc2)c(CC[C@H](O)[C@@H](O)CO)n1 28648515 IOPOSMCPRIZSKZ-RYUDHWBXSA-N 338.795 0.608 0 1 ECAF C[C@H](C(=O)O)[C@H]1Cc2c(cc3c(c2O)C(=O)N(CC(=O)O)C3=O)O1 4631910 STECRJVPIXRLSR-YLWLKBPMSA-N 335.268 0.097 0 1 ECAF biogenic Cc1c(O)cc(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238771696 KKDBPBRQLCHZDX-IBEHDNSVSA-N 328.361 0.003 0 1 ECAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1 95884801 PVVGJMGUMRPDBS-BARDWOONSA-N 340.420 0.059 0 1 ECAF CC(=O)N[C@@H]1CCN(c2ncc(C)c(N[C@@H]3CCSC3=O)n2)C1 299877525 HLEBTQXAOBAQMX-VXGBXAGGSA-N 335.433 0.944 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H](O)[C@H](O)CO 587619380 XLXOWLBLHIYYBB-BYLNDYCFSA-N 332.308 0.437 0 1 ECAF CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NC[C@@H]1CCCO1 20531795 FVCLTAZLIOROFZ-ZDUSSCGKSA-N 336.388 0.536 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O)c1ccc(F)cc1 2356308243 FVAIQYKSQYXSSZ-ULQDDVLXSA-N 345.374 0.869 0 1 ECAF Cc1ccc(-c2n[nH]nc2-c2nc(C(N)=O)nn2COCCO)cc1 66262105 UEVQGAGVIOJGMC-UHFFFAOYSA-N 343.347 0.104 0 1 ECAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@H]4OC(=O)[C@@](CC2)([C@H](C)[C@@H]4O)[C@@]31O 2356824464 GUYXSLDVVLPJSY-MIZXYBLASA-N 328.364 0.584 0 1 ECAF CCCCOC(=O)C[C@](O)(C(=O)OC)[C@@H](O)C(=O)OCCCC 15115259 JRMBFEKUMNWOIE-SWLSCSKDSA-N 334.365 0.328 0 1 ECAF endogenous,in-man O=C(c1ccno1)N1CCN2C(=O)N(Cc3ccccn3)C[C@@H]2C1 2356289819 AHKCSAWIDONYIX-ZDUSSCGKSA-N 327.344 0.832 0 1 ECAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@H]1O 2356308666 MWKVSCNFLFUYOX-ZSAUSMIDSA-N 336.392 0.541 0 1 ECAF Cc1nc(N)nc2c1nc(-c1cc[nH]n1)c(=O)n2C1CCOCC1 64549152 JFQAJQVVYSVHIZ-UHFFFAOYSA-N 327.348 0.819 0 1 ECAF O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@@H]1O)c1cccnc1 2356585608 VTPDVUKKXYVHKN-LUYZLQTOSA-N 343.387 0.091 0 1 ECAF COC(=O)Cn1c(=O)c(NCc2ccoc2)c2n(c1=O)[C@H](C)CN2 82211261 JMGXVOKPQLGFLR-SECBINFHSA-N 334.332 0.375 0 1 ECAF CCC(=O)N[C@H]1CC[C@@H](CCn2cc(CN(C)C)nn2)O[C@H]1CO 95907640 PXKHQBILDJSPHW-KKUMJFAQSA-N 339.440 0.165 0 1 ECAF O=C(O)C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)CF 28261635 FUQYWTQUORHBKE-LLVKDONJSA-N 340.307 0.411 0 1 ECAF NC(=O)c1nc(-c2n[nH]nc2C2=CCCCC2)n(COCCO)n1 66100341 QRNRGETYOXPACF-UHFFFAOYSA-N 333.352 0.086 0 1 ECAF Nc1cccc(C[C@H]2CNC[C@H]2NC[C@H](N)Cc2ccccc2)n1 40412053 DOAKWAVPWDYBCX-LZLYRXPVSA-N 325.460 0.954 0 1 ECAF COc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](C)NC(=O)[C@@H]3C2)cc1 25197099 XUNRTELDXPJNKB-SUHUHFCYSA-N 346.387 0.695 0 1 ECAF biogenic CCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@@H](F)[C@H]1O 299815149 DBWPUCRQGKRNEA-GCWIYAPXSA-N 334.275 0.028 0 1 ECAF C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533736 SRWHOMSJBMFANK-XOWBOBJZSA-N 336.384 0.363 0 1 ECAF CCCc1c(O)ccc2c1O[C@H]([C@@H](N)[C@@H](O)[C@H](O)CCO)CC2=O 587472505 IUBZEXHSUQWOQI-BVUBDWEXSA-N 339.388 0.110 0 1 ECAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCC2)n1 2356289124 PWMKDRAAEVVHMU-YLFCFFPRSA-N 335.448 0.708 0 1 ECAF Cc1cn([C@@H]2C[C@H](O)[C@@H](CSCCCC(=O)O)O2)c(=O)[nH]c1=O 27732070 IXSIKDDFZIUVQL-AXFHLTTASA-N 344.389 0.091 0 1 ECAF O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O 28768607 GZDOLMHJYOJBDF-UHFFFAOYSA-N 335.335 0.241 0 1 ECAF O=P(O)(O)C(Nc1nccn1Cc1ccccc1)P(=O)(O)O 26737755 YMQWRNLJENPKRM-UHFFFAOYSA-N 347.204 0.982 0 1 ECAF CCCC[C@H](OC(C)=O)[C@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@H]1OC(C)=O 2356531968 ORQWRPPDEKYPHP-PTNZTPPNSA-N 344.360 0.243 0 1 ECAF CCN1C(=O)C2=C3CO[C@@](OC)([C@H](O)CCCCC[C@]21C)[C@@H]3O 2356565976 SJSPSHPVPXPTPG-WNOSKKOXSA-N 325.405 0.963 0 1 ECAF CC(=O)OC[C@H]1O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 82051794 QKKXSJWZEYVUQU-CDQPQXCUSA-N 346.332 0.132 0 1 ECAF COCc1c(C(=O)NC(=N)N)cnn1-c1cccc2nc(O)ccc12 299854271 XANRNXAVTOHMMB-UHFFFAOYSA-N 340.343 0.896 0 1 ECAF C[C@@H]1CC(=O)[C@H]2[C@@H]3C(=O)c4cccc(O)c4[C@@H](O)[C@@]3(O)[C@@H](O)C[C@H]2C1 2356473633 LSYFHKLTQRQVPD-LHIAALKBSA-N 346.379 0.965 0 1 ECAF CSC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O 79202299 KUQCXSXVZXOAIA-KQYNXXCUSA-N 331.785 0.044 0 1 ECAF O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@H](O)COc4ccccc4)C(=O)[C@@H]13)O2 195476091 WJMFRDZHECKMQO-QQPQVQKFSA-N 345.351 0.293 0 1 ECAF OCCC[C@@H](O)CCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 141566018 WBWMANUPDBBHGO-YYWYGQEZSA-N 347.496 0.685 0 1 ECAF CN(C)CCN1CC[C@H]2O[C@@H](COCC(=O)N3CCCC3)CC[C@H]21 299843059 LQLUZQTVUJXJPA-BRWVUGGUSA-N 339.480 0.809 0 1 ECAF Cc1ccnc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc12 587219350 KMRWUHQUIQFPPJ-BDAKNGLRSA-N 349.347 0.090 0 1 ECAF Cc1cccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 181028 SPZABQSAJJEIBW-UHFFFAOYSA-N 327.388 0.934 0 1 ECAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O 2356816926 DFKYDPCQSZFZET-XUWVNRHRSA-N 345.509 0.357 0 1 ECAF CN1C=C(O)C(c2c3c(O)ccnc3n3c(=N)[nH]ccc23)=N[C@H]1N 2356863973 VJQGMIKFAWFSDU-OAHLLOKOSA-N 325.332 0.377 0 1 ECAF CN1CCN(CCNC(=O)N2CCN(c3ccccc3)CC2)CC1 26165780 OCBFBOLZMYHMQG-UHFFFAOYSA-N 331.464 0.766 0 1 ECAF C/C=C/CSc1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998071 JHIOUFFNGKPBPS-JMWTZUIDSA-N 338.389 0.106 0 1 ECAF CCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC 238781297 KNRFVABXCBPQGC-RYPNDVFKSA-N 348.348 0.189 0 1 ECAF Nc1ncnc2c1ncn2[C@H]1C[C@@H](O[C@@H]2CCCCO2)[C@@H](CO)O1 17218930 HZNPDLXMJUAZHB-DDHJBXDOSA-N 335.364 0.600 0 1 ECAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N(C)C)S[C@H]12 3927505 IAHJDPGIJBDNAL-NJUACVTBSA-N 348.471 0.774 0 1 ECAF CC(C)S(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3cccnc3)[C@H]2C1 2356286435 UTNPSYSLLHAZEJ-KBPBESRZSA-N 339.417 0.231 0 1 ECAF NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 95676068 KZMUEAIOUSMXHL-KWCYVHTRSA-N 348.852 0.876 0 1 ECAF CO[C@@H]1O[C@]2(C)C[C@@H](O)[C@@H](O)[C@@]1(C)[C@@]2(O)/C=C\C(C)=C\C(=O)O 238787945 ZLIUSNKZCJVGIC-JCIMLCKRSA-N 328.361 0.198 0 1 ECAF CNC(=O)[C@H](c1ccccc1)N1CCC[C@@H]1C(=O)N1CCOCC1 2356299020 RKXIPTICWRAYSE-CVEARBPZSA-N 331.416 0.797 0 1 ECAF CCOC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O 26476275 OHZFSKTZLOXICG-GFCCVEGCSA-N 331.261 0.768 0 1 ECAF CCc1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)C[C@H](O)[C@H](O)[C@@]2(C)[C@@H]13 2356555390 SOZHAXONMCJITF-NKTZLJRHSA-N 334.368 0.689 0 1 ECAF Cc1cccc(OCC2(CNC(=O)NC(C)C)C[C@@H](O)[C@H](O)C2)n1 2356639606 WEVDKJIRRLFZIZ-ZIAGYGMSSA-N 337.420 0.978 0 1 ECAF Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(F)cc2)n(C)c1=O 73199914 HYIWRGKOWKOPHN-UHFFFAOYSA-N 330.319 0.817 0 1 ECAF CN=c1ccc2c([nH]1)sc1c(N3CCNCC3)nc(=NC)[nH]c12 1911574160 WUZQSICYKJIGPG-UHFFFAOYSA-N 329.433 0.576 0 1 ECAF O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCc1ccncc1 95675777 JWFDGUDYVUNEGC-HRCADAONSA-N 347.415 0.523 0 1 ECAF CN1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CN1CCOCC1 95894203 LJYBNSKHOBPJKT-XYJFISCASA-N 331.416 0.124 0 1 ECAF CCOC(=O)CNC(=O)N1CCC[C@H](CNC(=O)c2ccco2)C1 12716504 IAJBIRISRGVXLM-GFCCVEGCSA-N 337.376 0.994 0 1 ECAF CCNC(=S)Nc1cc(-n2cnc(CN3CCOCC3)c2)ncn1 1772592141 CJWUACYBVOGQPM-UHFFFAOYSA-N 347.448 0.801 0 1 ECAF CCN1C(=N)[C@H]2C(=O)N(CC)C(=S)N3CCCN(C1=S)[C@@H]23 100792712 MVECRUAEIHDHCH-PSASIEDQSA-N 325.463 0.681 0 1 ECAF CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](N)CO)C2)cc1 26829280 IBVAFMSEJOGFLC-RDJZCZTQSA-N 349.431 0.168 0 1 ECAF CCC(C)(C)Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36123940 ZMZUNCIIBNTWJN-AGSIJNCFSA-N 337.380 0.038 0 1 ECAF O=C(O)C[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1 95797140 FXTXQDXEBZGPOR-MJBXVCDLSA-N 328.409 0.362 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccncc1 618014858 JOYHIRRESFRGTI-QEORTHHSSA-N 339.399 0.906 0 1 ECAF CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)O 32139803 STWKKPXWUYGWTR-YRGRVCCFSA-N 349.412 0.443 0 1 ECAF biogenic O=S(=O)(c1ccc2c(c1)CN[C@H](CO)C2)N1CCSCC1 13607003 QKBLBMYBVMKWON-ZDUSSCGKSA-N 328.459 0.431 0 1 ECAF C[C@@H]1CN(CC(=O)N2CCc3ccc(S(C)(=O)=O)cc32)CCN1 205474774 ZTMPEYVVEBGYEB-GFCCVEGCSA-N 337.445 0.273 0 1 ECAF Cc1c(C(=O)N2CCNCC2)cnn1-c1nc(O)c2c(n1)CCC2 1857604628 NXFYEHKWRMCCTB-UHFFFAOYSA-N 328.376 0.210 0 1 ECAF CCCCOC(=O)c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1 100473957 MOCMXBAACSSMQG-UHFFFAOYSA-N 347.327 0.978 0 3 ECAF O=C(Nc1cccc(F)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356307895 BRGADZSLEYZEMS-MRLBHPIUSA-N 348.334 0.870 0 1 ECAF CCOc1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-] 101104346 ZYMNWZMYWAVFSK-UHFFFAOYSA-N 333.392 0.798 0 1 ECAF OC[C@H](Oc1ccccc1)[C@@H](O)[C@@H](O)[C@H](CO)Oc1ccccc1 105317365 HZEUZRGFDZJRTD-XLAORIBOSA-N 334.368 0.588 0 1 ECAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCC2CCOCC2)n1 2356571008 CXWFXHCJDYPXEK-MLHJIOFPSA-N 335.448 0.702 0 1 ECAF CN1C[C@@H](NC(=O)CCC(=O)O)C[C@H]1c1nc(-c2ccncc2)no1 12529834 LLIJLEMLSNLUPO-RYUDHWBXSA-N 345.359 0.858 0 1 ECAF biogenic Cc1cc2c(cc1O)[C@@](C[C@H](C)C(=O)O)(C(=O)O)N[C@H](C(=O)O)C2 963512385 WDRORQNSWMODFZ-DCVWNHFUSA-N 337.328 0.690 0 1 ECAF CC(=O)O[C@@]1(C)C[C@@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C1 169305309 UFDHNJJHPSGMFX-QKCCSUDSSA-N 339.388 0.727 0 1 ECAF C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)C(=O)NCCc1ccccc1 1857620002 UUZRGTGCLRBVSX-ZFWWWQNUSA-N 336.432 0.477 0 1 ECAF CC(C)CSC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 4517695 JDDUQGRUPLKDNT-WQURNTSKSA-N 339.421 0.417 0 1 ECAF COc1ccc(CCNC(=O)C(F)(F)F)cc1S(N)(=O)=O 113196625 ZNVXAYZMVYFIQX-UHFFFAOYSA-N 326.296 0.564 0 3 ECAF CC(C)(C)SCCNC(=O)[C@@]12CNC[C@@H]1CN(S(C)(=O)=O)C2 65398136 AHTSNCFONIEWGH-BXUZGUMPSA-N 349.522 0.115 0 1 ECAF O=C(C[C@@H]1CC[C@@H]2NC[C@@H](O)COC[C@H]2O1)Nc1nccs1 95661876 LPUMVFGYOYFXDR-NOOOWODRSA-N 327.406 0.369 0 1 ECAF CNC(=O)C1(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)[nH]n2)CC1 621430375 RQUXQLGHDZEKRS-UHFFFAOYSA-N 342.355 0.856 0 1 ECAF Cc1nccc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc12 587217956 DKQIASXHPPKNJO-WPRPVWTQSA-N 349.347 0.090 0 1 ECAF C[C@H]1C(=O)[C@]2(C=CN1CCO)NCCc1ccc(C(=O)N(C)C)cc12 962925430 MRBULCFGLONXDU-ORAYPTAESA-N 343.427 0.509 0 1 ECAF O=C(Nc1nnn[nH]1)c1oc2ccccc2c(=O)c1NCCCO 169321674 MNVZLGWHYPTJFY-UHFFFAOYSA-N 330.304 0.353 0 1 ECAF CN1C=CC(C(=O)OC[C@H]2CC[C@H](n3ccc(N)nc3=O)O2)C=C1 100049356 COUINNFDSQPZEE-TZMCWYRMSA-N 332.360 0.635 0 1 ECAF 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CC(=O)N1[C@H]2CCN(C(=O)c3cnc(C)cn3)C[C@@H]2C[C@@H]1CN(C)C 299842259 DZJYSCKXLXMPPE-UXLLHSPISA-N 345.447 0.798 0 1 ECAF C1C[C@@H]2CN(c3nc4nonc4nc3N3CCSCC3)CCN2C1 11934080 WBZDNGXNPLFLJM-LLVKDONJSA-N 347.448 0.850 0 3 ECAF CCCCNc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F 1857542903 UDZMAKFDDINFHW-KNJXUWEQSA-N 340.359 0.412 0 1 ECAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cccn3)[C@@H]2O)cc1 2356424167 PTVYVJYRLQSORQ-HHARLNAUSA-N 331.372 0.707 0 1 ECAF O=P(O)(O)C(C[n+]1cccc(Br)c1)P(=O)(O)O 96900289 DUNOSMVKFODNHJ-UHFFFAOYSA-O 347.018 0.418 0 1 ECAF O=C(O)CCCC(=O)N1CC[C@H]2NC(=O)N(c3ccccc3)C(=O)[C@@H]21 25412387 MKGLFYGZPHKURF-IUODEOHRSA-N 345.355 0.967 0 1 ECAF biogenic O=C(C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1nccs1 95904142 FREZUOJKLKZOOV-UTUOFQBUSA-N 339.417 0.906 0 1 ECAF COc1cccc(Cc2nnc(NC(=O)[C@@H]3CCC(=O)NN3)s2)c1 618014541 WGLKVNIKNRXBTF-NSHDSACASA-N 347.400 0.859 0 1 ECAF CC(C)C[C@H]1C(=O)N(CCC(=O)C(N)=O)C(=O)[C@H]1c1ccc(O)cc1 473198627 SUYXJMWPVBDUAU-HIFRSBDPSA-N 346.383 0.951 0 1 ECAF CNC(=O)c1cccc([C@@H]2CNCCN2C(=O)c2ccn(C)n2)c1 299850981 REWRCWCECIRLSS-HNNXBMFYSA-N 327.388 0.566 0 1 ECAF Nc1nccnc1C(=O)NN1C(=O)CS[C@H]1c1ccc(O)cc1 653918426 BRDJFGJLHORXSV-AWEZNQCLSA-N 331.357 0.683 0 1 ECAF Nc1nc(=O)n([C@H]2C[C@@H](CO)[C@H](O)C2)cc1/C=C/Br 3653411 DAPGMYFQCZAFGS-XSHPSBQMSA-N 330.182 0.495 0 1 ECAF CSCCCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356416603 ZFTOZMXTUSRLTC-QLDMKTHXSA-N 339.479 0.420 0 1 ECAF O=C1NC(S(=O)(=O)O)=NNC12c1ccccc1-c1ccccc12 6576004 HQRUTGWZIQKPRF-UHFFFAOYSA-N 329.337 0.789 0 1 ECAF C[C@@H]1O[C@H](OC(=O)c2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@@H](O)[C@H]1O 2356769314 BBKPPKNOPCGYQN-CEPPWUISSA-N 341.747 0.806 0 1 ECAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](N3CCCC3)[C@H]2O)cc1 2356851477 QHUXYUCFGGXDRC-ZBRFXRBCSA-N 334.416 0.734 0 1 ECAF CC(C)S(=O)(=O)N1CCN(Cc2ccc(OCCO)cc2)CC1 95784151 YYHFKZPAPPRSQQ-UHFFFAOYSA-N 342.461 0.914 0 1 ECAF CN1C(=O)[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N2c2cccnc21 13220472 UNZLJXLSZNSJTD-OAHLLOKOSA-N 336.351 0.802 0 1 ECAF COCCN1C[C@@H](O)CN(C(=O)c2ccc(SC)cc2)CC1=O 105847253 YRTOCRNGRVKVTO-CYBMUJFWSA-N 338.429 0.700 0 1 ECAF Cc1c(CSC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]3C2)ccc[n+]1C 27656147 GRLNVRBJDSRJNG-SCDSUCTJSA-O 349.432 0.960 0 1 ECAF CCO[C@H]1O[C@H](COC(=O)[C@H](C)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 2356469253 FLQWBRLRHIJJEN-UFZZPABASA-N 340.372 0.177 0 1 ECAF CN(C(=O)CNC(=O)/C=C/c1ccccc1)[C@H]1CCS(=O)(=O)C1 198017377 UTZJEEJWEXIAEJ-NPQIQWPPSA-N 336.413 0.462 0 1 ECAF CCC(=O)NC[C@H]1[C@H](N)[C@H](C(=O)O)CN1C(=O)N(CC)C(C)C 13862547 RLGYURHSRVSHKX-NTZNESFSSA-N 328.413 0.075 0 1 ECAF OC[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)c2nc(CCCc3ccc(F)cc3)cn21 169697557 GTFOIXYCSJUOKQ-QKPAOTATSA-N 336.363 0.500 0 1 ECAF Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2F)n(C)c1=O 1857592190 USJJUXVFLOLHIY-UHFFFAOYSA-N 343.362 0.983 0 1 ECAF CNC(=O)CC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 1857653627 QMBJJEKRHOUGNT-LBPRGKRZSA-N 342.403 0.521 0 1 ECAF NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(N)=O 6575092 XYEPOOWVNBMPFD-CYBMUJFWSA-N 336.392 0.012 0 1 ECAF COc1ccc(C(=O)N2CC(=O)N(C3CCC3)C[C@@H](O)C2)c(OC)c1 105849667 HOSDLAULPVSPNP-ZDUSSCGKSA-N 348.399 0.902 0 1 ECAF Cn1cccc1C(=O)N[C@@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]2C1 25184325 KUQDRZIHOXAFIV-MRVWCRGKSA-N 330.388 0.119 0 1 ECAF biogenic Cc1cncc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12 587219830 LVZXULCIUDIBEW-DTWKUNHWSA-N 349.347 0.090 0 1 ECAF CNC(=O)NCCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 5663216 UJIJNLCIYNLCHJ-OAHLLOKOSA-N 334.420 0.907 0 1 ECAF N[C@@H](CCC(=O)N1CCc2[nH]c(=O)c3ccccc3c2C1)C(=O)O 13536379 UBSMMKQIGBFLKN-ZDUSSCGKSA-N 329.356 0.605 0 1 ECAF COC(=O)CO[C@@H]1CO[C@@H]2[C@H](NC(=O)Nc3ccccc3)CO[C@@H]12 2356861391 UIPVKCXWESCGLS-GBOPCIDUSA-N 336.344 0.533 0 1 ECAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(Cl)ncnc2[nH]1 586937970 HUNNPMHHMRZCQL-LURJTMIESA-N 341.784 0.779 0 1 ECAF COc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cn1 586936895 BEVYJJODZQGIIU-MRVPVSSYSA-N 336.377 0.740 0 1 ECAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)C(=O)C(O)C2=O 587833189 MEBHSICOLCQRHW-STIFDPDMSA-N 328.137 0.830 0 1 ECAF OC[C@H](O)Cc1ccc(O)c(-c2cc(C[C@@H](O)CO)ccc2O)c1 205498777 GBLWEOJIHZILPS-ZIAGYGMSSA-N 334.368 0.556 0 1 ECAF CN(Cc1n[nH]c(=O)n1CCc1ccccc1F)S(C)(=O)=O 65431382 AGCMMFHEQBZSRL-UHFFFAOYSA-N 328.369 0.345 0 1 ECAF OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@@H](O)[C@H]1O 27330975 QVUUUSJUORLECR-QOFRNUMZSA-N 343.343 0.181 0 1 ECAF COCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@](C)(O)C[C@@H]2O)OC1=O 2356526769 KSBUVUDANITIFW-ZWMNYZCKSA-N 326.345 0.143 0 1 ECAF Nc1ccn([C@H]2C=C[C@H](CO[P@](=O)(O)c3ccccc3)O2)c(=O)n1 26654028 FRGKTZGGBKZCKW-BXUZGUMPSA-N 349.283 0.807 0 1 ECAF CCc1nc(C(=O)N[C@H](C)C(=O)N[C@H]2CCCCNC2=O)cs1 82070537 XLYAWLIQXSXKGG-ZJUUUORDSA-N 338.433 0.609 0 1 ECAF N[C@@H](CC[P@@](=O)(O)[C@@H](O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O 139076315 GAGSUJFFXBSIDN-WRWORJQWSA-N 334.221 0.364 0 1 ECAF [O-][n+]1nc(NCCN2CCCCC2)[n+]([O-])c2cc3c(cc21)CCC3 101966153 JAGUZUDBQKUVSN-UHFFFAOYSA-N 329.404 0.888 0 1 ECAF COC(=O)[C@H]([C@H](C)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C 66104741 FXSDBDZUCXARDA-CQDKDKBSSA-N 332.400 0.914 0 1 ECAF C/C=C1/C[C@]2(CO)O[C@]2(C)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23 263637523 NOQVBHHOUTTZGE-KFFBVZACSA-N 349.383 0.326 0 1 ECAF C=CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 618020237 OYBRGXOXSBRXCM-UHFFFAOYSA-N 330.431 0.775 0 1 ECAF CC[C@@H]1CN(C(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)CCO1 618013345 QPDYLIQJPHTJNG-WVZRYYJFSA-N 346.431 0.832 0 1 ECAF O=C(O)[C@@H](O)[C@@H](O)c1nc2c(Cl)c(Br)cnc2[nH]1 586891829 QOEOIJPPJAHODA-RITPCOANSA-N 336.529 0.853 0 1 ECAF COC(=O)c1cc(Br)cnc1N1CC[C@@H](N)[C@@H](O)C1 169304579 QFTVVHIQSNGZPF-ZJUUUORDSA-N 330.182 0.529 0 1 ECAF O=C(NCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1)C(=O)N1CCCC1 1857538802 KEFUIYRQQCJSGI-XHSDSOJGSA-N 345.399 0.542 0 1 ECAF OCCC[C@H](O)CCCCCCCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O 2356398120 WBWMANUPDBBHGO-WKULXVSPSA-N 347.496 0.685 0 1 ECAF O=C1CN(S(=O)(=O)c2ccc(F)cc2)C[C@H](O)CN1CC1CC1 105850535 AAUIDWUNBMZSAH-CYBMUJFWSA-N 342.392 0.430 0 1 ECAF COc1ccccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1 115065897 VUXSMCAYMJBDHO-UHFFFAOYSA-N 344.371 0.796 0 1 ECAF CCc1n[n+](=O)c2cc3c(cc2n1O)C[C@H](CN1CCOCC1)C3 377866690 YMWUYMFEWPCUGH-LBPRGKRZSA-N 331.396 0.798 0 1 ECAF NS(=O)(=O)c1cccc(NC2=c3cc(Cl)ccc3=NC2=O)c1 653728708 RQDVODJHIRKKFP-UHFFFAOYSA-N 335.772 0.368 0 1 ECAF CN(C)CCOc1ccc2nc(CCS(=O)(=O)N(C)C)[nH]c2c1 586932187 VYGVTGJYQCZWKH-UHFFFAOYSA-N 340.449 0.937 0 1 ECAF CCOC(=O)CCOCCCOCCc1nc2cnnc(O)c2[nH]1 587566611 ABLFRGXCYVQJGA-UHFFFAOYSA-N 338.364 0.978 0 1 ECAF CC[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O 13809466 GTVNVNVXUOYNCL-WOUKDFQISA-N 343.181 0.805 0 1 ECAF COC(=O)CNC(=O)[C@@H]1CCCN(C2CCN(C(C)C)CC2)C1 14971168 ZSCXTYLRSFWBLA-CQSZACIVSA-N 325.453 0.860 0 1 ECAF Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@H](COC(=O)c3ccccc3)O[C@H]12 389026 OEZLBICZCOZJID-SFDCQRBFSA-N 344.323 0.428 0 1 ECAF COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 1996393 YVTSUCCABJRHGQ-LLVKDONJSA-N 338.341 0.148 0 1 ECAF O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@H]1O)C1CCCC1 2356295434 VOJFEGMTXPLKLU-VDERGJSUSA-N 334.420 0.572 0 1 ECAF C[C@@H]1O[C@@H](n2ccc(=NC(=O)CC(C)(C)O)nc2O)CC[C@@H]1O 2356488404 KZIVLOCYNGPYSP-OUJBWJOFSA-N 325.365 0.235 0 1 ECAF Cc1ccc([C@@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-] 199842651 BHTUUDSDKHJFKW-CABZTGNLSA-N 332.249 0.967 0 1 ECAF O=C1NC(=O)[C@H]2[C@@H]3C=C([C@](O)(c4ccccc4)c4ccccn4)[C@H](O3)[C@@H]12 253656152 TXPULRIETNTNHY-GINSCSNVSA-N 348.358 0.914 0 1 ECAF CN1CCN([C@H]2CCN([C@H]3CCOC3)[C@@H]2Cc2cnn(C)c2)CC1 299842670 IKCIGIQXMBELPP-OKZBNKHCSA-N 333.480 0.442 0 1 ECAF C[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3s2)[C@@H](O)[C@H](O)[C@@H]1O 1857563849 IPSOZVTWFFHVDS-QFJYNZAASA-N 337.397 0.501 0 1 ECAF CC(C)CC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)O 1857605268 GIZDDMXMAOYWJM-AVGNSLFASA-N 330.425 0.904 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3c(C)noc3C)[C@H]2O)n1 2356307848 YHNWWEIIYQUATE-UUAJXVIYSA-N 348.403 0.920 0 1 ECAF CCOC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O 26476283 OHZFSKTZLOXICG-LBPRGKRZSA-N 331.261 0.768 0 1 ECAF CCC[C@H](C(=O)OC)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1 103187282 UFFFNHXLVMMKAK-SNVBAGLBSA-N 346.409 0.703 0 1 ECAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O 2356295080 SNQHGKLSVPCYOO-HNXYORABSA-N 334.294 0.930 0 1 ECAF NC(=O)CNC(=O)COC[C@H]1CCCN1C(=O)OCc1ccccc1 28016544 FYPIZLFBCFTRSC-CQSZACIVSA-N 349.387 0.406 0 1 ECAF O=C(COc1ccccc1)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@H]1O 2356674444 ITVHQBOXPBZMRC-BURFUSLBSA-N 328.368 0.855 0 1 ECAF COc1cccc2c1[C@]1(C)CO[C@@H]3[C@H]4C[C@H](C(=O)O)[C@@H](N4)[C@H](C2)N31 2356704197 KMYNYFHDAUOYLL-BLZGTVSCSA-N 330.384 0.938 0 1 ECAF Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)O)cc1Cl 34799853 FBOIEMBVOCHQBB-UHFFFAOYSA-N 327.767 0.154 0 1 ECAF COC(=O)COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 34801944 JCWCJLJGVCWEJH-UHFFFAOYSA-N 348.359 0.801 0 1 ECAF Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCCC2CC2)c1=O 96902795 QTHKYBWVJQKLPG-RRFJBIMHSA-N 338.404 0.539 0 1 ECAF O=C(O)CNCCNCc1nc2ccc(Br)c(O)c2[nH]1 587229071 MRXCIPDISBIVPZ-UHFFFAOYSA-N 343.181 0.795 0 1 ECAF O=C1COc2ccccc2N1Cc1cn(CCC2OCCO2)nn1 1772626267 VIKZNCWWVAYWBJ-UHFFFAOYSA-N 330.344 0.967 0 1 ECAF CCn1c(=O)n(CC(=O)N2CCCN(C)CC2)c(=O)c2ccccc21 206492755 OWWBMVWOZHPHFC-UHFFFAOYSA-N 344.415 0.347 0 3 ECAF N[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2F)C1 28884418 SAGWHKWNGCZVLC-SSDOTTSWSA-N 337.330 0.028 0 1 ECAF COc1ccc(Nc2nc(N)ncc2-c2nc(C)nc(N)n2)cn1 113236196 QWOLZYHOHYYOBX-UHFFFAOYSA-N 325.336 0.949 0 1 ECAF CC(=O)NCCSC1=C(C(=O)O)N2C(=O)C(=C(C)CO)[C@H]2C1 2356732295 LMNYTJVKEXWAEE-SECBINFHSA-N 326.374 0.075 0 1 ECAF COCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@@H](C)CN2 82212343 XIZUIXUSAUZZCF-VIFPVBQESA-N 334.332 0.488 0 1 ECAF CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95907920 BEBDRHVABAQOSM-KFWWJZLASA-N 339.436 0.781 0 1 ECAF O=C1N[C@@H]2CCCC[C@H]2N[C@H]1Cn1nc(-c2cccs2)oc1=O 618013008 ASUVONHJQDDVDF-MXWKQRLJSA-N 334.401 0.964 0 1 ECAF O=C1N=CN=C2C(CN(Cc3ccccc3)C[C@@H](O)CO)=CN=C12 169708416 FBURULSCRKKDAJ-CQSZACIVSA-N 326.356 0.190 0 1 ECAF Cc1c(C(=O)N2CC(CN)C2)cnn1-c1nc(O)c2sccc2n1 1857586242 NUISGTNBRPADPK-UHFFFAOYSA-N 344.400 0.922 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@H]1O)c1ccc(F)cc1 2356346234 MIGJWQWYLYHNDA-KCQAQPDRSA-N 334.351 0.197 0 1 ECAF CCCCNC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(CC(=O)OCC)C(=O)[C@H]13)O2 101421504 SDRLYENAAMMRGC-XZBIERFOSA-N 336.388 0.248 0 1 ECAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@@H](NCC3CC3)[C@H]2O)cc1 2356287709 OKYDUWBRQRAPAH-OWCLPIDISA-N 340.445 0.401 0 1 ECAF O=C(O)CN1CCC[C@@H](N[C@H](CCc2ccccc2)C(=O)O)C1=O 26577061 HQZJWSMNDGZOHU-ZIAGYGMSSA-N 334.372 0.738 0 1 ECAF COc1ccccc1CNC(=O)C[C@H]1C=C[C@H](NC(C)=O)[C@H](CO)O1 95907164 ZBSOSSUWVYAVHC-VYDXJSESSA-N 348.399 0.522 0 1 ECAF Cn1cc(-c2ncnc3c2CCN(C(=O)N2CCOCC2)CC3)cn1 96187603 FBOCVOQPYSOIIW-UHFFFAOYSA-N 342.403 0.730 0 1 ECAF CC[C@@H]1CN(C(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)CCO1 618013326 QPDYLIQJPHTJNG-QDEZUTFSSA-N 346.431 0.832 0 1 ECAF CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1nnc(O)c2ccccc12 621430190 LCVRDUDVRVTPEQ-GFCCVEGCSA-N 340.343 0.146 0 1 ECAF CC(=O)[C@@H]1C(=O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccccc1 108605551 WBABOGYOFWCKET-HOTGVXAUSA-N 329.400 0.249 0 1 ECAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@@H](C)C[C@@H]2O)OC1=O 2356764778 LGGOIMAXQUUDCN-ISFVLUJJSA-N 338.356 0.945 0 1 ECAF Nc1ccc([C@H](O)[C@@H](N)CNC(=O)[C@H](N)Cc2ccccc2)cc1 72113671 XUUZEWNVECDJQI-IKGGRYGDSA-N 328.416 0.316 0 1 ECAF Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(N)=O)C(N)=O)c1 40980355 KBKSWZVPBQLGMZ-VIFPVBQESA-N 333.797 0.046 0 1 ECAF CCS(=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1 263620583 IYULUKZVVYXBLY-UHFFFAOYSA-N 326.422 0.775 0 1 ECAF in-vitro O=C(N[C@H](Cn1cc(Cl)c(O)nc1=O)C(=O)O)C1CCCCC1 2356418145 BGDVKFFGMXLVJV-SNVBAGLBSA-N 343.767 0.752 0 1 ECAF NNC(=O)c1cnn(-c2ccc(I)cc2)c1N 101347187 GLSFKAWOLJCNOS-UHFFFAOYSA-N 343.128 0.663 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2CCC[C@H]2CO)cc1I 26153537 FPVKYQHLGQGPJA-POYBYMJQSA-N 336.129 0.475 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ccncc2)[C@H]1O)c1ccncc1 2356626458 YXJXLSWNJPHILF-OWCLPIDISA-N 328.372 0.125 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccncc3F)[C@@H]2O)n1 2356707359 SJZVKRVKLULGIZ-NRKLIOEPSA-N 348.378 0.850 0 1 ECAF O=C(O)CCC(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21 25410637 TZHAWLYVPOQGOL-WFASDCNBSA-N 345.355 0.573 0 1 ECAF biogenic COc1ccc(C)c(C(=O)[C@]2(C)NC(=O)CC[C@@H](N)C(=O)O2)c1O 238769457 SUPKVFVCJYCZRK-JDNHERCYSA-N 336.344 0.389 0 1 ECAF N[C@@]1(C(=O)O)C[C@H](Sc2n[nH]c(C(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21 204775488 HQTAUDRHEUIJTC-CUQKDWFASA-N 334.304 0.336 0 1 ECAF COC(=O)CNC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1 1857538063 LRMBKIUNXDAEMV-UHFFFAOYSA-O 346.363 0.628 0 1 ECAF CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)CC=C[C@H]1C 253977207 AHIWJYKDBBBJDM-NDBYEHHHSA-N 327.377 0.825 0 1 ECAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@@H](C)C[C@H]2O)OC1=O 2356764779 LGGOIMAXQUUDCN-MQGWPWSLSA-N 338.356 0.945 0 1 ECAF O=C(O)[C@H]1O[C@@H](Sc2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@@H]1O 33986087 VDHSIRGTLHMXEI-LIJGXYGRSA-N 343.382 0.281 0 1 ECAF CC(C)[C@@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)OCc1ccccc1 1824640 ZZROFXGYZRMFSS-SWLSCSKDSA-N 335.404 0.334 0 1 ECAF biogenic CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1 142765186 VVIOURASCFJYKF-UHFFFAOYSA-N 341.415 0.897 0 1 ECAF CC(=O)O[C@H]1C[C@@H]2O[C@@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2 96903685 ALQWQVLQHXAWBI-RZGXMFIVSA-N 336.340 0.899 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccnn1C 618014653 QASOTDVAIUHKSL-RBOXIYTFSA-N 342.403 0.244 0 1 ECAF O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCOCC1 6694770 ZVNJBCKEHOXAAI-UHFFFAOYSA-N 331.372 0.719 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COCc3ccccc3)O2)cc1F 28771271 GAYMOAUALRXKAU-BFHYXJOUSA-N 336.319 0.541 0 1 ECAF CC(=O)NCC(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 26575554 PSSWFEZNDJSYJN-AWEZNQCLSA-N 333.344 0.467 0 1 ECAF C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1 40895243 KGICILLGXCZOKO-HJWJTTGWSA-N 344.459 0.762 0 1 ECAF O=C1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@H]1Cc1ccc2sccc2c1 95920799 WFQJMZIPFQUOBR-FJXFWJLJSA-N 336.365 0.570 0 1 ECAF in-vitro C[C@@H](C(=O)O)[C@H]1Cc2c(cc3c(c2O)C(=O)N([C@H](C)C(=O)O)C3=O)O1 98084781 VQOAQUIDELNUAB-HCVRKRLWSA-N 349.295 0.486 0 1 ECAF O=C(O)c1cc(Br)cc2nc([C@H](O)[C@@H](O)CO)[nH]c12 586891434 QIPHQIRGWTVLPC-IONNQARKSA-N 331.122 0.410 0 1 ECAF N=C(N)NCCC[C@H]1C(=O)N(C(=O)NC2CCCCC2)[C@@H]1C(=O)O 13860487 AWSIUUMSOHIGGV-MNOVXSKESA-N 339.396 0.204 0 1 ECAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)N3CCOCC3)[C@H]2O)cc1 2356299737 NSZKMZAPSSAVMV-IKGGRYGDSA-N 349.431 0.255 0 1 ECAF O=C(NC1CCCC1)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 20510923 JEACPFXNHRTPAL-CYBMUJFWSA-N 345.465 0.334 0 1 ECAF N[C@@H]1NC(=O)N([C@H]2CSC3(COP(=O)(O)OC3)O2)C=C1F 28771286 FAXUNPKZGLHWDE-RNFRBKRXSA-N 341.257 0.040 0 1 ECAF CNC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 29417360 HDZZVBSQIZPFRO-XYKJDMJCSA-N 326.396 0.852 0 1 ECAF COCC(=O)N[C@H]1CCC[C@H](C(=O)NC2CC2)CC(=O)N(C)C1 2356302307 RBGOFZJVFBANAF-AAEUAGOBSA-N 325.409 0.045 0 1 ECAF O=C(O)c1ccccc1NC=C(O)[C@@H](O)[C@@H](O)COP(=O)(O)O 2356319626 ROPHCNATZCNDSR-WDEREUQCSA-N 349.232 0.027 0 1 ECAF O=C(O)C[C@H](NC(=O)c1cc(-c2ccc3c(c2)OCO3)no1)C(=O)O 102318786 HRIDQTNXKUEEQC-VIFPVBQESA-N 348.267 0.728 0 1 ECAF CC=C1CO[C@@H]2CCN3C[C@H](O)[C@H](COC(=O)[C@](C)(O)[C@@H](C)C1)[C@H]23 2356666101 RASUILXKRVIWQK-PGOZBHMXSA-N 339.432 0.717 0 1 ECAF O=C(C[C@]12CC[C@@H]3OC(=O)[C@@H](O)[C@@]31COC2=O)c1cc(O)ccc1O 2356759025 BKXWDIMPBHNMLN-UWWPHRKUSA-N 348.307 0.280 0 1 ECAF O=S(=O)(N[C@@H]1CO[C@@H]2[C@@H](O)CO[C@@H]12)c1cccc2cccnc12 2356814215 BYQHIFKJVDZYEC-FDRIWYBQSA-N 336.369 0.040 0 1 ECAF C[C@@H]1CN(CCc2ccccc2)[C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2C1 220976477 APCNGWYAZKXCHK-UTXMOHQDSA-N 343.431 0.246 0 1 ECAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCN)O[C@H]2CO)c1 95677944 FUQFZQORNFVFMN-UGFHNGPFSA-N 344.433 0.231 0 1 ECAF COC1CCN(C(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)CC1 618014446 ZPOHGZRFUYHJMN-RVSPLBMKSA-N 346.431 0.832 0 1 ECAF Cn1nccc1CS(=O)(=O)Cc1nc2cccc(C(N)=O)c2[nH]1 586922822 CIASKUBKLPUAND-UHFFFAOYSA-N 333.373 0.510 0 1 ECAF Cc1cncc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12 587219834 LVZXULCIUDIBEW-RKDXNWHRSA-N 349.347 0.090 0 1 ECAF CN1CCN(c2ncnc3c2ncc(=O)n3Cc2ccccc2)CC1 1857768977 ILZLKYVZYDYBNZ-UHFFFAOYSA-N 336.399 0.987 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@@H](C)[C@@H]3C(=O)CO)C(=O)O1 27421489 BRCLLEJIPUSHOV-SEHCQNQUSA-N 346.383 0.985 0 1 ECAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3nccn3C)[C@H](C)[C@H]12 27655753 BSQABNRQYMHMFB-YJFSRANCSA-N 337.401 0.807 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@H](CO)[C@@H]2CO)cc1/C=C/Br 34741775 QGGAZAZNSOAXMJ-JEXNEWIZSA-N 331.166 0.064 0 1 ECAF COC(=O)Cn1c(=O)c(NCC2CCCCC2)c2n(c1=O)CCN2 82204648 RQADFKWXUAJTFP-UHFFFAOYSA-N 336.392 0.601 0 1 ECAF O=C(N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO)c1ccccn1 95904422 QAGCKDIIXMSCMA-LZWOXQAQSA-N 347.415 0.636 0 1 ECAF CC(=O)O[C@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1O)C[C@@H](O)[C@H](C)OC(C)=O 95914226 ZJUUDZGRQUKRFD-WDAKSKEQSA-N 342.344 0.019 0 1 ECAF biogenic,in-vitro CN(C)CCNC(=O)[C@H]1C[C@H]2CN(C(=O)NC3CCCC3)C[C@@H]1O2 299843155 NLTMMUCHMOIIJM-KKUMJFAQSA-N 338.452 0.406 0 1 ECAF O=C1c2ccc(O)cc2O[C@@](CO)([C@H](O)CO)[C@@H]1c1ccc(F)cc1 587358747 XCNRBSFYKDLZCG-NUJGCVRESA-N 348.326 0.975 0 1 ECAF CNS(=O)(=O)N1CCC(c2nc3ccc(CCO)cc3[nH]2)CC1 586954223 DRVUUNAUSTXCPJ-UHFFFAOYSA-N 338.433 0.741 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@]1(O)C=CO[C@H]1O2 13308685 QSHBSBLCKIPCKO-IRXDYDNUSA-N 344.275 0.965 0 1 ECAF endogenous,in-man CNC(=O)[C@H](c1ccccc1)N1CCC[C@H]1C(=O)N1CCOCC1 2356299021 RKXIPTICWRAYSE-HOTGVXAUSA-N 331.416 0.797 0 1 ECAF CC(C)(C)OC(=O)[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)O[C@H]12 26286005 ONVGTUYKIDJTLN-QOSJWCAFSA-N 341.360 0.846 0 1 ECAF CCc1cc(=O)oc2cc(O[C@H]3SC[C@H](O)[C@H](O)[C@H]3O)ccc12 29405576 AJPYMAXBUCUFLQ-KSYCFECVSA-N 338.381 0.890 0 1 ECAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](N3CCCC3)[C@@H]2O)cc1 2356851476 QHUXYUCFGGXDRC-SFFUCWETSA-N 334.416 0.734 0 1 ECAF CCOC(=O)C(=O)Nc1cccc(NC(=O)C(=O)OCC)c1F 169316014 NVHHSHHWKKXPST-UHFFFAOYSA-N 326.280 0.829 0 1 ECAF N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(Cl)cc2)[C@H]2[C@H](C(=O)O)[C@H]21 202465291 OPVLILNLYPASRU-DMZJWBPISA-N 338.747 0.571 0 1 ECAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(C(=O)c1csc(=N)[nH]1)CC2 1857654028 JIDNQWOZOQRIEU-UHFFFAOYSA-N 347.448 0.591 0 1 ECAF COc1ccc(C(=O)NCCS(=O)(=O)NC[C@@H]2CCCO2)cc1 4940971 IJFNGSJBEVYZSR-AWEZNQCLSA-N 342.417 0.523 0 3 ECAF Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)N3CCOCC3)[C@@H]2O)cc1 2356299738 NSZKMZAPSSAVMV-IXDOHACOSA-N 349.431 0.255 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccncc3F)[C@@H]2O)n1 2356707361 SJZVKRVKLULGIZ-XAJHFOFHSA-N 348.378 0.850 0 1 ECAF CC(C)C[C@H](C(=O)N[C@H](C)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 6907128 WQZIGJIAACAXRE-ZWNOBZJWSA-N 347.371 0.866 0 1 ECAF biogenic COC(=O)C(=O)N1CC[C@@H]2NC(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 25229432 ZDSJRZBIBOOUQM-NWDGAFQWSA-N 331.328 0.194 0 1 ECAF biogenic C=CCNC(=O)N[C@@H]1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]12 34379274 IJXOGMLRNUISNR-RBSFLKMASA-N 342.399 0.182 0 1 ECAF biogenic CNS(=O)(=O)NCc1nc2ccc(Br)c(O)c2[nH]1 586942903 QYBZNWVOYLQDLZ-UHFFFAOYSA-N 335.183 0.585 0 1 ECAF NS(=O)(=O)c1cccc2nc(CNC(=O)c3cscn3)[nH]c12 587028253 NSJRPVUPZHQISU-UHFFFAOYSA-N 337.386 0.597 0 1 ECAF CN(C)Cc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)NC2CC2)nn1 2356299646 GKWBNRJDMZCVQT-UHOFOFEASA-N 332.452 0.329 0 1 ECAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@@H]1O 2356447310 ZTAQEDXVBPJXFQ-LJIZCISZSA-N 346.387 0.771 0 1 ECAF CC(C)CN[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@H](O)[C@H]1O 2356344305 FTZSWRMLWFUNCF-JHNDHUHGSA-N 331.420 0.696 0 1 ECAF O=C(O)[C@@H](CCc1ccccc1)NCC(=O)N1CCC[C@@H]1C(=O)O 27729137 SPHRAISRZKPIFQ-ZIAGYGMSSA-N 334.372 0.738 0 1 ECAF CCCCCCNC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 27711751 AIXQKCZCROQOJJ-IHRRRGAJSA-N 325.409 0.663 0 1 ECAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC3=NCCC3)C[C@H]12 27525489 OLKKCUQBWJBMHG-KBVBSXBZSA-N 339.417 0.409 0 1 ECAF CC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@H](OC(C)=O)C[C@H]1OC(C)=O 13435670 JJAOMYQKKULUKW-XJFOESAGSA-N 332.305 0.091 0 1 ECAF biogenic O=[P@]1(O)OC[C@H]2O[C@@H](n3cnc4c(=S)nc[nH]c43)[C@H](O)[C@@H]2O1 137223613 JTFLPNUVMQRDAX-KQYNXXCUSA-N 346.261 0.263 0 1 ECAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)([C@H](O)CO)N1 587830133 BJKMNCYHKGVPLX-KEMBBXRSSA-N 334.185 0.663 0 1 ECAF Cn1nccc1CS(=O)(=O)Cc1nc2c(Cl)ncnc2[nH]1 586922784 ZQMWAFMKAFYLIE-UHFFFAOYSA-N 326.769 0.855 0 1 ECAF C[C@@H](n1cc(CN)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857641077 OVRYPGRXHUTWLB-MEBBXXQBSA-N 349.345 0.756 0 1 ECAF Nc1ccnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857602068 OGZHDVCZPMWWHT-GFOCRRMGSA-N 341.367 0.897 0 1 ECAF COCCN(C)C(=O)NCCNC[C@H](O)COc1ccc(O)cc1 26978941 BEKYPIYYBBFPGJ-AWEZNQCLSA-N 341.408 0.009 0 1 ECAF O=C1Cc2cc3c(cc2[C]2C=c4ccc5c(c4=CN21)OCO5)OCO3 2356815997 LQZJMKJHUUAVDG-UHFFFAOYSA-N 334.307 0.641 0 1 ECAF COCC(=O)N1[C@@H]2CN(C(=O)C3CC3)c3ccccc3[C@@H]2[C@@H]1CO 95894133 ORFBYIKTCAWMSS-VYDXJSESSA-N 330.384 0.745 0 1 ECAF O=c1ccc2cc3ccoc3c(O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c2o1 257432324 HBYXUKYDTXEALZ-COAQGJIASA-N 334.280 0.357 0 1 ECAF endogenous,in-man O=c1ccc2cc3ccoc3c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c2o1 257432325 HBYXUKYDTXEALZ-YVYGNJPRSA-N 334.280 0.357 0 1 ECAF endogenous,in-man CCN1CCN(C(=O)Cn2[nH]cc3c4ccccc4nc-3c2=O)CC1 103711230 WKMFCZDBPZCTNT-UHFFFAOYSA-N 339.399 0.994 0 3 ECAF O=C(Nc1cccnc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@@H]1O 2356581415 VSTSLAAZYGOAPY-RGDJUOJXSA-N 331.332 0.126 0 1 ECAF COC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@H](CCN2Cc2ccccn2)N1C 2356848367 PEDOWFKIHJFDFL-VYDXJSESSA-N 346.431 0.408 0 1 ECAF NC(=O)c1nonc1CSCC(=O)Oc1ccccc1C(=O)O 72116305 IETVUKFMWBACKY-UHFFFAOYSA-N 337.313 0.706 0 1 ECAF CCOC(=O)c1ccc(NC(=O)Nc2c(O)nc(=N)[nH]c2N)cc1 473121814 GZZXDKDHQHMYSE-UHFFFAOYSA-N 332.320 0.998 0 1 ECAF O=C(O)C1=C(Cl)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12 13442988 FAMGKDWAVUZKMR-VVEJJEBESA-N 340.744 0.597 0 1 ECAF O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2CO)[C@H]1O 14645676 HKEIAZVNFMXHFX-JKSUJKDBSA-N 334.280 0.679 0 1 ECAF biogenic COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](OC)[C@@H]3O[C@@]34CCN(C2)[C@@H]14 14681924 PXSBFPSCQXSITH-NXBFSHDWSA-N 333.384 0.902 0 1 ECAF biogenic CC(C)(C)CC(=O)N1CCN2[C@H](C1)CN(S(C)(=O)=O)CC2(C)C 2356709796 VMAWLLHRXGDZHP-CYBMUJFWSA-N 345.509 0.989 0 1 ECAF CNC[C@H]1Oc2c(NS(C)(=O)=O)cccc2C(=O)N(C)C[C@H]1C 95663219 BWCUHOFVRPQDOM-ZWNOBZJWSA-N 341.433 0.747 0 1 ECAF COc1ccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)[C@@H](C)O)CCN3C2=O)cc1 25199465 YSJXMDXIKCTFFC-SUNKGSAMSA-N 347.371 0.492 0 1 ECAF biogenic CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1 95903784 PFGNXOLUMVWCDO-RDBSUJKOSA-N 348.465 0.141 0 1 ECAF COCCN1CCO[C@H]2CN(C(=O)NCc3cccnc3)CC[C@@H]2C1 299843907 ZNOXAYYYIUADPB-SJORKVTESA-N 348.447 0.960 0 1 ECAF O=C(O)C[C@]1(C(=O)O)C[C@@H]2C[C@@H](n3cnc4c(=O)[nH]cnc43)C[C@@H]2O1 13826868 ZCDMPFNDWGLONN-BCVALVRMSA-N 348.315 0.158 0 1 ECAF COc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)O)n2)CC1 8595585 AYCABGGGECXEHL-UHFFFAOYSA-N 344.371 0.663 0 1 ECAF O=C(N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO)c1ccccn1 95904425 QAGCKDIIXMSCMA-IIAWOOMASA-N 347.415 0.636 0 1 ECAF CN(C)C(=O)C[C@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@H](CO)O1 95907681 DEWOHGHZUNRARG-MCIONIFRSA-N 325.409 0.391 0 1 ECAF C[C@@H]1CN(C(=O)NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)C[C@@H](C)O1 253655999 OJUKEWNQLIYPTK-UFVWWTPHSA-N 326.349 0.210 0 1 ECAF CC(C)(C)C(=O)N1CC[C@]2(CNS(=O)(=O)c3cnccc3O2)C1 299849872 HLJSVGMMJDYYBX-HNNXBMFYSA-N 339.417 0.770 0 1 ECAF COC(=O)CSc1nnc(Cn2nc(O)c3ccccc3c2=O)o1 1857539463 UYBREKCGPIJZLD-UHFFFAOYSA-N 348.340 0.799 0 1 ECAF Cc1c(C(=O)N2CC(CN)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857620978 LYDOULNVSDMKEP-UHFFFAOYSA-N 328.376 0.196 0 1 ECAF CO[C@H]1OC[C@H]2OC(C)(C)O[C@@H]2[C@@]1(F)CCn1ccc(=O)[nH]c1=O 27892693 JEJDFBPHTAKGGE-ZFVXVEAMSA-N 344.339 0.158 0 1 ECAF CC1(C)S[C@H](C(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)S1 66074915 RUJMQRWYLZLSIT-QTSITTDLSA-N 337.375 0.068 0 1 ECAF CN(C)C(=O)C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95903506 CZQLLRPONMZMJY-ILXRZTDVSA-N 339.436 0.781 0 1 ECAF CNC[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95699143 FOLOUAULJSJVDY-GZBFAFLISA-N 339.440 0.022 0 3 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCC[C@H]1CCCO1 618013478 SQHLSFIODJVVIH-LOUJCGABSA-N 346.431 0.880 0 1 ECAF Cc1nc2ccccn2c1CSCCNC1=N[S@@](=O)N=C1N 299804688 TZMYATBMDWKOJO-QFIPXVFZSA-N 336.446 0.814 0 1 ECAF CC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5 26143805 WZKKHNQPRSDJFT-YIBUMMLISA-N 344.411 0.681 0 1 ECAF O=C(NC1CCCCC1)N1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@H]2C1 14541868 VVFPZMXKCKWEOR-UONOGXRCSA-N 334.420 0.546 0 1 ECAF biogenic Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@H](O)Cn1cncn1 96909049 GAXDSIKPNHOBMG-NSHDSACASA-N 328.328 0.661 0 1 ECAF O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCc1ccncc1 95904067 LAUPKJTVJNTTLS-JYJNAYRXSA-N 345.399 0.299 0 1 ECAF N=C(N)c1ccc2oc(C(=O)NCCC(=O)NCCC(=O)O)cc2c1 13776164 LPCZPWHBAIGNOR-UHFFFAOYSA-N 346.343 0.428 0 1 ECAF CCCN1C(=N)NC(=N)NC12CCN(C(=O)c1c(C)noc1C)CC2 1857632066 BGCBOOKJEIMZHS-UHFFFAOYSA-N 347.423 0.998 0 1 ECAF CN(C)c1ncnc2c1ncn2[C@H]1C=C[C@H](COS(N)(=O)=O)C1 1639439 IHZVHKIWWBCJDJ-UWVGGRQHSA-N 338.393 0.230 0 1 ECAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@@H]1O 2356743911 MHRVXSBMRIGXHO-RYPNDVFKSA-N 336.392 0.541 0 1 ECAF CN(C)CCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O 38441712 YFEBSLWZVOUEBO-ZDUSSCGKSA-N 329.356 0.362 0 1 ECAF CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](N)C(C)C)CC1)C(=O)O 8235868 DHNDSUHNNQOIST-OLZOCXBDSA-N 327.425 0.434 0 1 ECAF biogenic CC(C)C[C@H](NC(=O)C1CCC(CNC(=O)[C@H](C)N)CC1)C(=O)O 8235406 UJDJYHZDBPMRGT-ABXWRUBCSA-N 341.452 0.872 0 1 ECAF biogenic CCc1nc(C(=O)N[C@@H](C)C(=O)N[C@@H]2CCCCNC2=O)cs1 82070533 XLYAWLIQXSXKGG-VHSXEESVSA-N 338.433 0.609 0 1 ECAF COCC(=O)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1 299850945 POXAOWBNLHAUAF-SFHVURJKSA-N 333.432 0.418 0 1 ECAF Cc1cnc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1 587219389 KXJATJAYPUZPFK-RKDXNWHRSA-N 349.347 0.090 0 1 ECAF O=C(O)[C@H](O)[C@@H](O)c1nc2c(Cl)c(Br)cnc2[nH]1 586891828 QOEOIJPPJAHODA-PHDIDXHHSA-N 336.529 0.853 0 1 ECAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O)NCc1ccco1 169296812 XSXZSXQJGFJKMR-DEEDKQTDSA-N 326.352 0.949 0 1 ECAF C[C@]1(OC(=O)C=Cc2ccccc2)C[C@H](O)[C@]2(O)C=CO[C@@H](O)[C@@H]12 2356328814 IQLOULSXIQEXGV-XEIOYGOASA-N 332.352 0.976 0 1 ECAF CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccc2ccccc2c1 4103786 QKMSGRRTZKSWCS-PNKHAZJDSA-N 347.367 0.162 0 1 ECAF CC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O 2356492692 AILCSCQIQZTQJR-CHWSQXEVSA-N 338.268 0.418 0 1 ECAF OCc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](Oc3ccccc3)[C@@H]2O)o1 2356823843 GPFPDSZKLXKYQQ-ZKXLYKBJSA-N 347.367 0.794 0 1 ECAF O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(F)ccc3c2)[C@H]1C(=O)O 73199156 NMMLGUQOAAMDIH-UONOGXRCSA-N 346.314 0.931 0 1 ECAF COCCn1c(=O)c(NC(C)=O)c2n(c1=O)[C@@H](c1ccccc1)CN2 82210369 LZSLYAZHAWIUJZ-CYBMUJFWSA-N 344.371 0.630 0 1 ECAF CC(=O)OCC1=C2CC[C@](C)(O)[C@H](O)[C@H]2O[C@@]12OC(C)(C)CC2=O 95590638 FCTKYSFQSVQLKF-HDEZJCGLSA-N 340.372 0.615 0 1 ECAF O=C(NCc1ccccc1)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 19837514 ZUFIOGOPFYYHEB-KRWDZBQOSA-N 345.443 0.874 0 3 ECAF C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2ccc(F)cc12 169719821 OCSSBJWDJSARFJ-LHSVLRFJSA-N 341.371 0.711 0 1 ECAF CN1C[C@H]2COCCN2C2(C1)CN(S(=O)(=O)c1ccccc1)C2 2356289460 WAUCVSMDKWNCKN-AWEZNQCLSA-N 337.445 0.076 0 1 ECAF Nc1n[nH]c(=O)c2c1c(Br)cn2[C@@H]1CC[C@H](CO)O1 27887416 CAGMXYXFDKBBQU-VDTYLAMSSA-N 329.154 0.739 0 1 ECAF CC[C@](C)(O)C[C@H](C)C=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@@H](O)[C@H]1O 2356538147 SIGOXNNTEOTCOX-YSOCJNBUSA-N 328.405 0.781 0 1 ECAF C[C@@H]1[C@H](O)[C@H](CC(=O)O)C(=O)[C@]2(C)[C@@H]3CC(C)(C)[C@@H]3[C@@H](O)[C@@]12O 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NS(=O)(=O)c1ccc(OC(=O)CNC(=O)c2ccccc2)cc1 29208858 ZQIMYXGKWXQJJB-UHFFFAOYSA-N 334.353 0.669 0 1 ECAF COC(=O)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 4236383 ZDSJRZBIBOOUQM-NEPJUHHUSA-N 331.328 0.194 0 1 ECAF biogenic COC[C@@H]1O[C@H](S(=O)(=O)c2ccccc2)[C@H](O)[C@@H](OC)[C@@H]1OC 254114671 IWWOBHKWOARBGU-NJVJYBDUSA-N 346.401 0.223 0 1 ECAF OC[C@H](O)[C@@H](O)c1nc2ccc(I)cc2[nH]1 586890942 PUAUCDBFSWYXLH-DTWKUNHWSA-N 334.113 0.554 0 1 ECAF Cc1c(C(=O)N2C[C@H]3C[C@]3(O)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857594220 IXEVZRBYYMKALW-QGHHPUGFSA-N 341.371 0.372 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccncc3F)[C@@H]2O)c1 2356448934 VLVFTCWDTWQYFM-YXMSTPNBSA-N 334.351 0.541 0 1 ECAF CC(C)NC(=O)N[C@@H]1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]12 25169984 SNPTXZLUYULCFC-ILXRZTDVSA-N 344.415 0.405 0 1 ECAF biogenic O=S(=O)(NCc1nc2cnncc2[nH]1)c1ccc2c(c1)OCCO2 586941990 QAHJOQIMRVYFPD-UHFFFAOYSA-N 347.356 0.603 0 1 ECAF COc1ccc([C@H]2C3=C(COC3=O)Nc3c2c(O)nc(=O)n3C)cc1 1772654043 RDJWSVQIOXAMKF-NSHDSACASA-N 341.323 0.863 0 1 ECAF O=C(NCc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@H]1O 2356311261 YZQORDMXORUEFU-SUJAAXHWSA-N 344.371 0.408 0 1 ECAF CC(C)CN1C[C@H](O)CN(S(=O)(=O)c2ccccc2)CC1=O 105846770 LIAIJMDNYDVVBZ-ZDUSSCGKSA-N 326.418 0.536 0 1 ECAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NC2Cc3ccccc3C2)[C@@H]1O 2356744561 RNRWKVXKMVKRCE-BCYZHJNNSA-N 341.411 0.974 0 1 ECAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC[C@@H]1COC 2356751076 SHAHCPXQUKZNEO-TWMKSMIVSA-N 339.480 0.570 0 1 ECAF NCCOCCOCCc1nc2nc(Br)c[nH]c-2n1 587245935 HQGALCLHBSTEFR-UHFFFAOYSA-N 330.186 0.601 0 1 ECAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(N)ncc2[nH]1 586957916 FOXUQDMFNVCPRC-CQSZACIVSA-N 333.373 1.009 0 1 ECAF CO[C@@H](C)CNC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1 1772643753 BOHQHPMJYAREQX-JTQLQIEISA-N 334.380 0.951 0 1 ECAF CCCCCc1cc(OS(N)(=O)=O)cc(OS(N)(=O)=O)c1 13520260 GZXGFYQMSXSDME-UHFFFAOYSA-N 338.407 0.584 0 1 ECAF CO[P@@](=O)(O)OC[C@@H]1C=C[C@@H](n2cnc3c(N)ncnc32)O1 169351353 PDFRETBSCHHGRG-YUMQZZPRSA-N 327.237 0.626 0 1 ECAF NS(=O)(=O)c1ccc(-n2nc(-c3ccncc3)ccc2=O)cc1 1857602706 KVHNZCAUPUTYLZ-UHFFFAOYSA-N 328.353 0.942 0 1 ECAF NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1 1857650625 JGUWBIMENRLPBJ-UHFFFAOYSA-N 345.340 0.675 0 1 ECAF O=C(O)c1ccc2c(c1)C(=O)N([C@@H](Cc1c[nH]cn1)C(=O)O)C2=O 2479573 IOBXBMXOMWLTSP-NSHDSACASA-N 329.268 0.400 0 1 ECAF O=C(NCCN1CCCCC1)NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 28820096 JEZNDGLERISEDL-MROQNXINSA-N 339.392 0.176 0 1 ECAF CCNc1ccncc1S(=O)(=O)N/C(=C/[N+](=O)[O-])NC(C)C 26968143 HVVIZCSJISSNQB-XYOKQWHBSA-N 329.382 0.865 0 1 ECAF CCN1C(=O)C2=C3CO[C@@](OC)([C@H](O)CCCCC[C@@]21C)[C@@H]3O 2356565973 SJSPSHPVPXPTPG-IRWJRLHMSA-N 325.405 0.963 0 1 ECAF CC1=CC2=C(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@@H](C)[C@]23O)[C@H]1O 143781332 CECQLSSRZIBODZ-MFYSWCGQSA-N 348.439 0.671 0 1 ECAF O=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cscn1 13982570 KFQMVMSMRNCTET-UWVGGRQHSA-N 326.447 0.384 0 1 ECAF in-vitro CCOC(=O)[C@@H]1N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(C)C 26834323 UOOFRLCWDBIHLZ-RWMBFGLXSA-N 327.425 0.193 0 1 ECAF O[C@@H]1[C@H](NCc2ccc3c(c2)OCO3)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1 2356599459 AGVRKJIBVSHVDH-UUAJXVIYSA-N 345.355 0.427 0 1 ECAF O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)CCN2)C1CC1 82204846 SYSXACNBLOYMLN-UHFFFAOYSA-N 327.344 0.227 0 1 ECAF CNC[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C 95837376 FOLOUAULJSJVDY-GUTXKFCHSA-N 339.440 0.022 0 1 ECAF O=C(NCc1ccccc1)[C@H]1[C@@H]2N[C@@H](Cn3c2cccc3=O)[C@@H]1CO 95880725 RBZCOBADRVFZCN-LBTBCDHLSA-N 339.395 0.416 0 1 ECAF O=C(O)c1cn(C2CC2)c2nc(N3CCNCC3)c(F)cc2c1=O 29571520 SKYHBWSFRMRRRT-UHFFFAOYSA-N 332.335 0.978 0 1 ECAF CNCc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCCC2)nn1 2356506760 PDOILEBUMRZQGI-VNQPRFMTSA-N 332.452 0.330 0 1 ECAF COCC(=O)N1CC[C@@H]2NC(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21 25229148 VDYJCZOAFUBLPJ-GXTWGEPZSA-N 333.344 0.367 0 1 ECAF biogenic CCCCNS(=O)(=O)c1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1 586887567 FTZNGZADMCUFIE-QWHCGFSZSA-N 343.405 0.028 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](CO)[C@@H]2CO)cc1/C=C/Br 3646741 QGGAZAZNSOAXMJ-XSHPSBQMSA-N 331.166 0.064 0 1 ECAF COC[C@H](OC)[C@H](OC(C)=O)[C@@H](OC)[C@H](COC)N(C)C(C)=O 2356574926 TZHLYKLJDVRHJC-AJNGGQMLSA-N 335.397 0.088 0 1 ECAF C[C@](O)(CCO[P@](=O)(O)OP(=O)(O)O)C(F)(F)C(=O)O 40592128 TYAGFMDNISQMRJ-YFKPBYRVSA-N 344.096 0.074 0 1 ECAF in-vitro CO[C@@H]1C=C[C@]2(c3cc4c(cc3CO)OCO4)[C@H](C1)N(C)C[C@@H]2O 139060443 XEEPVFFWNATEGX-IEGACIPQSA-N 333.384 0.795 0 1 ECAF CN1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccccc1)N2C 35442432 MMTJORKMAOAIAQ-JZXOWHBKSA-N 344.459 0.586 0 1 ECAF biogenic COCCCNc1nc2nonc2nc1N(C)C[C@@H]1CCCN1C 13594508 OGKBUKCRNOERBZ-NSHDSACASA-N 335.412 0.992 0 3 ECAF COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O 13863887 WBBKLNODPBVNAO-XNIJJKJLSA-N 349.391 0.446 0 1 ECAF Cc1nnc(CNC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)o1 207364161 LXMYYQFGKVEWLO-VPJDZLOFSA-N 344.375 0.202 0 1 ECAF Cn1ccnc1CN[C@@H]1CO[C@@H](CNC(=O)c2cccs2)[C@@H]1O 2356380662 NMHDJQGCTKATFU-UHIISALHSA-N 336.417 0.130 0 1 ECAF COCCO[C@H]1CCC[C@@H]2C1=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21 26170859 UKUFAGGTYPMNSX-BZNQNGANSA-N 325.361 0.378 0 1 ECAF CC(=O)O[C@@H]1[C@@H]2CCO[C@@H]3OC[C@](OC(C)=O)([C@@H]1OC(C)=O)[C@H]32 2356543132 HAFGKVOAGMMHTR-RBTXIFOQSA-N 328.317 0.174 0 1 ECAF CN(C)C(=O)[C@@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1 96911005 JFGQUEIREDEEMP-GFCCVEGCSA-N 343.435 0.780 0 1 ECAF COC(=O)[C@H]1N[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]2[C@@H]1CO 95881279 VYYALJXMURNQHV-UGQVUOCMSA-N 330.384 0.840 0 1 ECAF CC(=O)[C@H](C)S[C@@H]1N[C@@H]2[C@H](C(=O)NC(=O)N2C)N1CCC(C)C 618016104 HIWKGCCTBBJVTO-OZTPJHRESA-N 342.465 0.808 0 1 ECAF CCOC(=O)C(Cc1ccc2c(O)nc(O)nc2n1)C(=O)OCC 587559973 RJMMMEWONLJGRD-UHFFFAOYSA-N 335.316 0.721 0 1 ECAF CNc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103253244 BJQCSEZAUVKMKC-XNIJJKJLSA-N 346.343 0.345 0 1 ECAF Cc1ccc(S(=O)(=O)N(C)c2nnc(S(N)(=O)=O)s2)cc1 71281245 ILERIMGZQPFAEV-UHFFFAOYSA-N 348.431 0.319 0 1 ECAF NCCC[C@H](NC(=O)c1ccsc1)C(=O)N1CCC[C@H]1C(=O)O 43020397 VAVLHOJZMQAHDG-RYUDHWBXSA-N 339.417 0.661 0 1 ECAF CN(C)S(=O)(=O)N1C[C@@H](OCc2ccccn2)[C@H]2OCCC[C@H]21 96065962 WWFXWDYCDIZDTN-KFWWJZLASA-N 341.433 0.636 0 1 ECAF CNC(=O)[C@@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1 96911003 GZKVVHCZYOGJHN-LLVKDONJSA-N 329.408 0.438 0 1 ECAF C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533738 SRWHOMSJBMFANK-YIKRHVCPSA-N 336.384 0.363 0 1 ECAF Cc1cncc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12 587219828 LVZXULCIUDIBEW-BDAKNGLRSA-N 349.347 0.090 0 1 ECAF Cc1cc2c(cc1O)[C@]1(CN=CNc3[nH]cnc31)N[C@H](C(=O)O)C2 963493113 VNJWZJTZBQXHOS-ZBEGNZNMSA-N 327.344 0.720 0 1 ECAF O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)[C@@H](c1ccccc1)C1CCCC1 1772633011 ZUIPHTICVVCBTQ-RZFLPCETSA-N 348.443 0.131 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@H]1O)c1cccs1 2356744396 DAGIGQSJZXRTHM-SGMGOOAPSA-N 326.418 0.375 0 1 ECAF CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2C 299858537 DRQAOQQVQRJQTC-UHFFFAOYSA-N 348.388 0.780 0 1 ECAF CC(C)N(C(=O)N1C[C@@H](NC(=O)N(C)C)[C@@H](C(=O)O)C1)C(C)C 13862544 JPWQDYKGJJGLIX-NWDGAFQWSA-N 328.413 0.881 0 1 ECAF CC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O 14720695 AILCSCQIQZTQJR-SXQWRXASSA-N 338.268 0.418 0 1 ECAF endogenous,in-man COc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103253263 YEGOXNRNSLYGBC-XNIJJKJLSA-N 347.327 0.311 0 1 ECAF CC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CN(C)C)nn1 2356298398 AZLNHLQPMVGKDE-BPUTZDHNSA-N 334.468 0.575 0 1 ECAF NCc1cn(C[C@@H]2C[C@H]3CCN2C[C@@H]3C(=O)NCc2ccco2)nn1 2356866895 VOZFKOFEMAKFCN-INWMFGNUSA-N 344.419 0.357 0 1 ECAF COc1cccc(N2CCN(CNC(=O)c3cnccn3)CC2)c1 34809480 JERJLQZEBLZHFG-UHFFFAOYSA-N 327.388 0.995 0 1 ECAF Cc1cncc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c12 586935973 LNJUPZLTAIBSRT-UHFFFAOYSA-N 345.384 0.697 0 1 ECAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)CN1C(=O)COCC1=O 963635407 MOBCRPYJZWSFHM-VOJFVSQTSA-N 348.399 0.839 0 1 ECAF CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 1857772180 KUMWYPJTLKYDII-UHFFFAOYSA-N 337.401 0.551 0 1 ECAF NC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1 252416 SQDRFKQNLWAPTR-UHFFFAOYSA-N 348.790 0.881 0 1 ECAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cncn3)[C@H]2O)c1 2356297253 QSBWHMYNYRSPHK-OWYFMNJBSA-N 332.360 0.102 0 1 ECAF CC(C)NC(=O)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CN(C)C)nn1 2356298399 AZLNHLQPMVGKDE-CWRNSKLLSA-N 334.468 0.575 0 1 ECAF COC(=O)c1cc(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c1OC 215558227 WGCXKFKTJKOPEX-UHFFFAOYSA-N 340.284 0.842 0 1 ECAF Cc1c(C[C@@H](O)CO)n(COCC[Si](C)(C)C)c(=O)[nH]c1=O 221725819 UGXDSBXPTIADEZ-LLVKDONJSA-N 330.457 0.053 0 1 ECAF O=C(O)CCCC(=O)N1CC[C@@H]2NC(=O)N(c3ccccc3)C(=O)[C@@H]21 25412384 MKGLFYGZPHKURF-SWLSCSKDSA-N 345.355 0.967 0 1 ECAF biogenic CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CC2)O1 95884841 CEFRHJNSGXGPCX-ZQDZILKHSA-N 340.420 0.011 0 1 ECAF C[C@@H]1N[C@H](c2ncccn2)NC(=O)[C@@H]1CC(=O)/N=c1/sccn1C 618012760 YDEMRWKVUHJHEI-MFOISAGWSA-N 346.416 0.117 0 1 ECAF NCCOCCOCCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587246722 UTVKBBMCMAREQS-UHFFFAOYSA-N 329.378 0.344 0 1 ECAF COc1cc2c3c(c1)O[C@]1(C=C(CO)O[C@@H](CO)C1=O)[C@@H](C2)C3=O 587448119 BQDNDQMHBWJUHW-PLQHRBFRSA-N 332.308 0.018 0 1 ECAF CS(=O)(=O)Nc1ccccc1Cc1nc2c(O)nc(N)nc2[nH]1 586948823 LLFZVRJMGNSKRV-UHFFFAOYSA-N 334.361 0.603 0 1 ECAF CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](N)[C@H](C)CC)C(=O)O 3872320 JNTMAZFVYNDPLB-ITGHMWBKSA-N 341.452 0.966 0 1 ECAF CN1CCN(S(=O)(=O)c2cccc(-c3ccnc(N)n3)c2)CC1 101029045 DKBJYAYQGMLXBY-UHFFFAOYSA-N 333.417 0.662 0 1 ECAF CC=C1CO[C@@H]2CCN3C[C@H](O)[C@H](COC(=O)[C@](C)(O)[C@H](C)C1)[C@H]23 2356666097 RASUILXKRVIWQK-DCLRVXEGSA-N 339.432 0.717 0 1 ECAF CN(C)CCSc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 27524620 LVOJSHPYPHEQGY-UHFFFAOYSA-N 329.403 0.795 0 1 ECAF NCCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209572 YWXJOUROCSSGGR-CQSZACIVSA-N 341.415 0.806 0 1 ECAF O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCc1ccncc1 95904063 LAUPKJTVJNTTLS-OWCLPIDISA-N 345.399 0.299 0 1 ECAF O=C(N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO)c1ccncc1 95904545 PSJIEAHLYPCLTM-OWCLPIDISA-N 347.415 0.636 0 1 ECAF CC(C)CC(=O)N1CCC(C(=O)NC/C=C/S(C)(=O)=O)CC1 473114017 LGRMKTREYZGEHU-ONNFQVAWSA-N 330.450 0.946 0 1 ECAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C[C@@H](O)[C@@H](O)CO 587608574 LRWFHQWXLPAUFM-GUYJKWIASA-N 346.335 0.827 0 1 ECAF CSc1nc(NC(C)=O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 16998853 LMFDZNOSXDJWER-DJLDLDEBSA-N 339.377 0.147 0 1 ECAF CC(=O)N[C@@H]1[C@@H](Oc2ccc3ccccc3c2)O[C@@H](CO)[C@@H](O)[C@@H]1O 4103789 QKMSGRRTZKSWCS-AVEIZBFRSA-N 347.367 0.162 0 1 ECAF O[C@@H]1[C@H](NCc2ccncc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356295153 GBFAUGKLWDGRTE-RYPNDVFKSA-N 336.779 0.747 0 1 ECAF COC[C@]1(O)CC[C@H](C(C)C)[C@H](C=C(CO)C(=O)O)[C@@H]1C(=O)OC 2356719623 CTXQYGFBTHMPMF-UMPJEAMMSA-N 344.404 0.839 0 1 ECAF CN1C(=O)[C@H](O)[C@](O)(c2ccccc2)[C@H]1[C@@H](O)c1cccc(O)c1 2356734521 TXTAZZIPJNJHKH-DFGXFYAUSA-N 329.352 0.515 0 1 ECAF CC(=O)N/C=C\SC1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1 26652246 STKYGOWKWAQQCI-WKMOSUKVSA-N 326.374 0.625 0 1 ECAF C[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCNCC1 82083418 JBXKSUHQTSVVBF-JTQLQIEISA-N 334.401 0.953 0 1 ECAF COc1cccc(CNc2c3n(c(=O)n(CCN)c2=O)[C@@H](C)CN3)c1 82211128 JTQCCPCUNPOOHZ-NSHDSACASA-N 345.403 0.576 0 1 ECAF O=C(O)C[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1 95866905 FXTXQDXEBZGPOR-HZSPNIEDSA-N 328.409 0.362 0 1 ECAF Nc1ccc(-c2ccc3nc([C@@H](O)[C@H](O)C(=O)O)[nH]c3c2)cc1N 586891238 PLZNUDICZKPGCJ-KBPBESRZSA-N 328.328 0.873 0 1 ECAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cccc(C(N)=O)c2[nH]1 587204712 RPIZXLPUIINPLZ-LLVKDONJSA-N 331.376 0.741 0 1 ECAF O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnn1 1857600698 HRLMMQDYBOVLLP-HNNXBMFYSA-N 344.346 0.473 0 1 ECAF C[C@@H](c1ccccc1)N1C(=O)[C@@H]2CN(S(C)(=O)=O)CCN2C1=O 25430793 JENUYJZKEKVREK-AAEUAGOBSA-N 337.401 0.656 0 1 ECAF biogenic Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccncc3F)[C@H]2O)c1 2356448931 VLVFTCWDTWQYFM-CWVYHPPDSA-N 334.351 0.541 0 1 ECAF O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1-c1ccccc1)C1CC1 2356814220 BYQVFYQLMNEWHZ-KBXIAJHMSA-N 341.371 0.574 0 1 ECAF O=C(N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO)c1ccccn1 95904423 QAGCKDIIXMSCMA-OFQRWUPVSA-N 347.415 0.636 0 1 ECAF CCCC(=O)OC[C@H](CO)OCn1cnc2c(F)nc(N)nc21 5972826 PWZLULHOYWZDFP-QMMMGPOBSA-N 327.316 0.226 0 1 ECAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCCC3)[C@H](O)[C@H]2O1 2356381268 GFWHLIHJKQTBLT-QZLJAVCYSA-N 326.437 0.719 0 1 ECAF C[C@H]1O[C@@H](n2cnc3c(N)nc(Oc4ccccc4)nc32)[C@H](O)[C@@H]1O 72142784 COERWXRCVDFLFJ-PMXXHBEXSA-N 343.343 0.840 0 1 ECAF COC(=O)c1cc(Cl)c2[nH]c(CNCCNCC(=O)O)nc2c1 587229344 VUJCVSJGFAEPNX-UHFFFAOYSA-N 340.767 0.767 0 1 ECAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2c(O)nc(O)nc2[nH]1 587225790 UJORSNVLEZCXCK-QMMMGPOBSA-N 329.316 0.848 0 1 ECAF COC(=O)c1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1 13745163 DWSNDHBPYVVGPX-UHFFFAOYSA-N 328.328 0.269 0 1 ECAF CCOC(=O)[C@H](N)Cc1nc2ccccc2n1CP(=O)(O)O 13862695 JGYXTLPJZCJUHM-SECBINFHSA-N 327.277 0.604 0 1 ECAF O=C(O)CNCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12 26567409 NCFGQCDRYNURBV-UHFFFAOYSA-N 328.122 0.153 0 1 ECAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2cccnc2)n1 2356453656 GFBFEUMEVUXSLC-MLHJIOFPSA-N 328.416 0.870 0 1 ECAF COc1ccc(-c2cc(C[C@@H](O)CO)ccc2O)cc1C[C@@H](O)CO 72107323 LOZQPRNAFFRXNY-HZPDHXFCSA-N 348.395 0.859 0 1 ECAF Cc1cnc(CN(C)[C@H]2CCN(CC(=O)Nc3nncs3)C2)o1 84258780 GPDZYMAOUJAOBE-NSHDSACASA-N 336.421 0.979 0 1 ECAF CC[C@H](CO)NC(=O)NCCCCCCNC(=O)N[C@H](CC)CO 96909345 IEZGYOMFPGCKFA-ZIAGYGMSSA-N 346.472 0.687 0 1 ECAF C[C@H](O)[C@H](O)[C@@H](O)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587618246 STMRKRDKPZAWIC-TWCPFLTFSA-N 346.335 0.825 0 1 ECAF Oc1ccc2cc1-c1cc(ccc1O)C[C@H](O)[C@H](O)C[C@@H](O)[C@@H](O)C2 14859441 OEEVVKOBSPJYJH-INDMIFKZSA-N 346.379 0.697 0 1 ECAF biogenic Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NCCC(C)C 6938596 YGUATTHECCDMBF-UHFFFAOYSA-N 325.390 0.849 0 1 ECAF CSCCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356529558 KJPUBQHCMQSSNA-BGOACCFOSA-N 325.452 0.030 0 1 ECAF CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCO)CC(=O)N21 6308821 OTOOAGGOXVCDSP-CQSZACIVSA-N 327.384 0.991 0 1 ECAF biogenic CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(C(=N)N)cc2[nH]1 587202394 DKLWJAPTGJMFAQ-LBPRGKRZSA-N 330.392 0.926 0 1 ECAF O=C(c1ccco1)N1CCN(Cc2nnnn2C[C@H]2CCCO2)CC1 19342140 UTSPVDCQLVWTND-CYBMUJFWSA-N 346.391 0.403 0 3 ECAF O=C(O)CNC(=O)Cc1sc(NNc2nc(O)cs2)nc1O 169692245 VDXJEFIDHFOFDG-UHFFFAOYSA-N 345.362 0.193 0 1 ECAF COCN1C(=O)[C@H]2CC(/C=C/C(N)=O)=CN2C(=O)c2ccccc21 1617628 PFZUOFXFXHKZOR-PSKZRQQASA-N 327.340 0.777 0 1 ECAF COC(=O)[C@H]1CC(=O)N(c2cc(C)c(S(N)(=O)=O)cc2C)C1 1857564614 GPAVHWNLQIBJCP-JTQLQIEISA-N 326.374 0.477 0 1 ECAF CN1C(C(=O)Nc2cc(=O)cc[nH]2)=C(O)c2ccccc2S1(=O)=O 27412010 GAQPIRTWFKAXIJ-UHFFFAOYSA-N 347.352 0.874 0 1 ECAF COCCNc1nc(-c2cnn(CCO)c2)cc2ncn(C)c(=O)c12 115626060 YSVRYAKJWFYAML-UHFFFAOYSA-N 344.375 0.243 0 1 ECAF CCO[C@@H]1O[C@H](C)[C@H](O)C(=O)[C@@H]1OC(=O)c1c(C)cc(O)cc1O 2356717830 FTDLNCOFPDXPIB-UQIXWIEVSA-N 340.328 0.643 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NC(=O)c2ccccc2)[C@H]1O)c1ccncc1 2356759992 QFQLPUIKMWLADB-HRCADAONSA-N 341.367 0.370 0 1 ECAF CCOC(=O)COCn1cc(/C=C/Br)c(=O)[nH]c1=O 40752913 LBDMETBKQUXNIH-ONEGZZNKSA-N 333.138 0.439 0 1 ECAF N[C@H]([C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)[C@@H](O)[C@H](O)CCO 587512501 YJGAPHFAIVSMNN-DZUCGIPZSA-N 335.400 0.331 0 1 ECAF COc1ccc(C2=C(NCCN3CCOCC3)COC2=O)cc1OC 66075941 ARYZMCBJDKMSCE-UHFFFAOYSA-N 348.399 0.894 0 1 ECAF Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccccc3)c12 1911572980 JSZDOJWBOJQLPQ-MIGQKNRLSA-N 342.355 0.133 0 1 ECAF CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)C2CC2)O1 95884840 CEFRHJNSGXGPCX-BARDWOONSA-N 340.420 0.011 0 1 ECAF CC(=O)[C@H](C)S[C@@H]1N[C@@H]2[C@@H](C(=O)NC(=O)N2C)N1CCC(C)C 618016103 HIWKGCCTBBJVTO-JUFZMCDQSA-N 342.465 0.808 0 1 ECAF C=CCNC(=O)N[C@@H]1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]12 34379272 IJXOGMLRNUISNR-KFWWJZLASA-N 342.399 0.182 0 1 ECAF biogenic CN1CCNC[C@H]1COc1nc(-c2cnn(C)c2)cc2nccnc12 203747027 KSBWPNWWWVOGJM-ZDUSSCGKSA-N 339.403 0.708 0 1 ECAF O=C1NC(=O)C(c2ccccc2)(N2CCC(CCO)CC2)C(=O)N1 3580974 IPBPOBHSNJFRFT-UHFFFAOYSA-N 331.372 0.342 0 1 ECAF in-vivo CC(C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C)C(=O)O)CC1 4084632 KOYHYIXVOFGDGD-WTIISPKJSA-N 327.425 0.482 0 1 ECAF biogenic N[C@@H](CO)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O 103177518 QDZAFWPDRBZUNY-FUEXJSSKSA-N 331.328 0.895 0 1 ECAF CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O 64526875 HGYRNBWLYZJBDT-YNEHKIRRSA-N 326.397 0.331 0 1 ECAF in-vitro CN1CC[C@@H]2[C@@H]1C(=O)NC[C@H](CCC(=O)NCc1ccco1)N2C 2356812306 BTHLYVXDFIALAS-JGGQBBKZSA-N 334.420 0.179 0 1 ECAF CS[C@H](F)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 48999319 RDUNEPCHMZVXKP-ACWDMSJGSA-N 329.357 0.076 0 1 ECAF C=CC(=O)NC[C@@H]1C[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@@H]2O1 220698426 FRYWEGXIHUPJEW-KCEFYPGHSA-N 333.384 0.791 0 1 ECAF COc1cccc(CNC(=O)C[C@H]2C=C[C@@H](NC(C)=O)[C@H](CO)O2)c1 95907359 GOWQLJDIEDIQKP-ZACQAIPSSA-N 348.399 0.522 0 1 ECAF CC(=O)OC[C@]1(O)CC[C@H](C2=C/C(=C/[C@H](C)C(N)=O)OC2=O)CC1 473127365 BMCRLWGEWHAFJC-HTBLUHKYSA-N 337.372 0.959 0 1 ECAF O=C(OCCO)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1 1772621615 FUUBRXUJDHOBSF-AWEZNQCLSA-N 327.402 0.906 0 1 ECAF CCCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1 1541372 DXUZJGHBPUXUEL-UHFFFAOYSA-N 334.372 0.883 0 1 ECAF CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@@H]1CCS(=O)(=O)C1 27722197 AJFQVKUJEYTCQF-PSASIEDQSA-N 337.419 0.003 0 1 ECAF COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2cc(C)cc(O)c12 45300920 IMLIYWRDHLXLPQ-DZUCGIPZSA-N 336.340 0.680 0 1 ECAF N=c1oc2ccc(Br)cc2cc1C(=O)NC[C@@H](O)CO 84668874 AVGSEPULXZXFHI-SECBINFHSA-N 341.161 0.758 0 1 ECAF CN1CCN(C[C@H](O)Cn2cc(CC(=O)O)c3ccccc32)CC1 299861886 IUESHCGRXYXZSP-HNNXBMFYSA-N 331.416 0.877 0 1 ECAF COC(=O)Cn1c(=O)c(NCC(C)C)c2n(c1=O)C[C@@H](C(C)C)N2 82206465 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CC(C)(C)NC[C@H](O)COc1ccc(O)c2c1C[C@@H](O)[C@@H](O)C2 147806011 IHFNAJSSECZGSY-NZVBXONLSA-N 325.405 0.340 0 1 ECAF CC(=O)O[C@H]1CC[C@@]2(O)N3CC[C@@]2(c2cc4c(cc2C3)OCO4)[C@H]1O 96085997 ZZKVUXHVRNDKPM-RUGDWHBFSA-N 347.367 0.647 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CC2)O1 95884679 NXJCBYVDQBKUGY-LVQVYYBASA-N 326.437 0.484 0 1 ECAF O=C(O)c1cccc(CNCCNCc2cccc(C(=O)O)n2)n1 169670571 CCZACPBJJXGQBC-UHFFFAOYSA-N 330.344 0.752 0 1 ECAF COc1c(O)cc(-c2nc3cccnc3n(CC(=O)O)c2=O)cc1O 1772609124 MWRAZYKKVIHPIV-UHFFFAOYSA-N 343.295 0.963 0 1 ECAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NC4CC4)nc23)N1 205018085 LLDORLDDEDCSIN-YHYXMXQVSA-N 340.347 0.453 0 1 ECAF N=C(N)c1ccc(OCCOc2ccc(C(=N)N)cc2N)c(N)c1 1552534 YHZGQADCZYIQNO-UHFFFAOYSA-N 328.376 0.877 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3c(C)noc3C)[C@@H]2O)n1 2356307849 YHNWWEIIYQUATE-XAJHFOFHSA-N 348.403 0.920 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O)c1ccc(F)cc1 2356346233 MIGJWQWYLYHNDA-IPYPFGDCSA-N 334.351 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AEGSQHAAOFZYRI-JKSUJKDBSA-N 344.367 0.998 0 1 ECAF C[C@@H]1O[C@@H]2[C@@]34C(=O)OCC=C3[C@H]1[C@@H](O)[C@@]21COC(=O)C=C1C[C@H]4C 2356875306 ZOMONOBBDIMDPG-UMSPRSNJSA-N 332.352 0.743 0 1 ECAF CCOC(=O)CCc1nc2nc(N3CCC[C@@H](O)C3)ccc2[nH]c1=O 82231304 GZHYVUPIABDJQO-LLVKDONJSA-N 346.387 0.775 0 1 ECAF [C-]#[N+][C@@H](c1ccc(C(F)(F)F)cc1)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 146498641 BYVOHQZFZXGRCZ-XVIXHAIJSA-N 346.305 0.382 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CO)[C@@H](O)CO 587619574 YFLOHZAMSXYCRP-ZQIUZPCESA-N 332.308 0.438 0 1 ECAF O=C(O)[C@@H](O)[C@H](O)c1nc2cccc(I)c2[nH]1 586885398 CDJPYYVQUKXSTI-YUMQZZPRSA-N 348.096 0.646 0 1 ECAF Cn1c(=O)c2nc(C=Cc3ccc4c(c3)OCO4)[nH]c2n(C)c1=O 1857621868 AVFMEQZKKIUQAF-UHFFFAOYSA-N 326.312 0.859 0 1 ECAF O=c1[nH]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103249469 FSAZQOQTTGUYSJ-LSCFUAHRSA-N 343.339 0.003 0 1 ECAF CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c(=O)ccc1C 40423041 RRVIHQHSDNLSLH-ZDUSSCGKSA-N 341.367 0.340 0 1 ECAF CC(=O)O[C@@H](C)[C@@H](/C=C/[C@@H](O)[C@H](O)[C@H]1CC=CC(=O)O1)OC(C)=O 196273533 RAZHULSADOGMPF-ITTSIIDGSA-N 342.344 0.019 0 1 ECAF CCCNC(=O)N[C@@H]1C=C[C@@H](CC(=O)NC2CCC2)O[C@@H]1CO 95903778 CVIYBSJDLDDDIZ-BFHYXJOUSA-N 325.409 0.439 0 1 ECAF COC(=O)c1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2c1OC 587260111 QNZLZXLIZVLZTN-VIFPVBQESA-N 335.364 0.806 0 1 ECAF CC[C@H](C)OC(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1 13725997 KFSWHJXOSAHIPR-LURJTMIESA-N 336.395 0.246 0 1 ECAF Cc1ccc(CN2C(=O)c3cccn3[C@]3(CC(=O)NC3=O)C2=O)cc1 13781456 SKOVDMNNRJBRGW-SFHVURJKSA-N 337.335 0.721 0 1 ECAF Cc1c(Sc2cccc(CO)c2)n(COCCO)c(=O)[nH]c1=O 6520159 RFCNPZGJZVOHMW-UHFFFAOYSA-N 338.385 0.455 0 1 ECAF Cc1cn([C@H]2C[C@@H](N(O)Cc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O 6521385 IGGPQIKMNQRCLB-RBSFLKMASA-N 347.371 0.385 0 1 ECAF CNc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103253248 URLHQUVMXHYKLS-XNIJJKJLSA-N 346.343 0.345 0 1 ECAF O=C(O)C1(N(CP(=O)(O)O)CP(=O)(O)O)CCCCC1 40880242 CBLYUUAGANEYRO-UHFFFAOYSA-N 331.198 0.346 0 1 ECAF CO[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc(N(C)C)cc1 25232858 QMWMISUTZWLBAG-LJISPDSOSA-N 331.376 0.760 0 1 ECAF biogenic CN(C)C(=O)C[C@H]1C=C[C@H](NC(=O)NC2CCCC2)[C@H](CO)O1 95907685 DEWOHGHZUNRARG-RDBSUJKOSA-N 325.409 0.391 0 1 ECAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cnc(Cl)[nH]c-2n1 586936861 AVAHBTRDDWXVLU-ZCFIWIBFSA-N 341.784 0.731 0 1 ECAF O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(F)cc1)C(=O)c1cccn12 13781444 YZVYAIVOMKMPQY-KRWDZBQOSA-N 341.298 0.552 0 1 ECAF COC[C@@]1(CNS(=O)(=O)c2ccc(F)cc2)C[C@H](O)[C@H](O)C1 2356298650 QZHSMQSBZBSLTI-BTTYYORXSA-N 333.381 0.252 0 1 ECAF COC1=C2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3)C[C@H](O)[C@@H]1O 6018928 MFKPWBJXKCSPGK-KNORBDTNSA-N 333.384 0.583 0 1 ECAF Cn1ccnc1CN1C(=O)CO[C@@H]2CN(Cc3ccncc3)C[C@@H]21 2356286275 GFQCKIKUKUFMSW-LSDHHAIUSA-N 327.388 0.427 0 1 ECAF O=C(COc1ccccc1)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@H]1O 2356674445 ITVHQBOXPBZMRC-CWLKWCNXSA-N 328.368 0.855 0 1 ECAF N=C(N)NCCC[C@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O 13379810 XKZWFCSLAIKGBT-ZETCQYMHSA-N 346.185 0.223 0 1 ECAF biogenic O=C1C[C@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](O)[C@@H]1O 13373338 GFMNQABPAWAJJB-LLSQANQASA-N 344.363 0.905 0 1 ECAF biogenic O=C(N[C@@H]1CCN2C(=O)[C@H]3CCCCN3C(=O)[C@H]12)c1cccs1 25170313 YGGBWAXXVGPHTM-WZRBSPASSA-N 333.413 0.842 0 1 ECAF biogenic C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1nccs1 618014676 UMLCWRNXGJKYDF-FIXISWKDSA-N 345.428 0.967 0 1 ECAF CC1CCN(C(=O)[C@@H]2SN[C@H]3C(=O)N(C4CC4)C(=O)N[C@H]32)CC1 618016416 MZUICZHURDABDP-IJLUTSLNSA-N 338.433 0.316 0 1 ECAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)[C@@H]1C[C@@H]1OC2=O 253780646 NAKLYQWJSWAGRL-IZBNFRDHSA-N 334.324 0.654 0 1 ECAF CN1CC2(C1)C(=O)N(Cc1cccc(Cl)c1)C(=O)[C@H]1C[C@H](O)CN12 2356435025 OJMUYOIXCKDGNA-UONOGXRCSA-N 349.818 0.328 0 1 ECAF Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NN)Oc3ccccc32)cc1 101895113 JFJWKSPJSGSGKG-HNNXBMFYSA-N 347.396 0.941 0 1 ECAF CC(=O)NCC(C)(C)NC[C@@H](O)COC(=O)c1ccccc1F 25969650 QJLZKMRTMHLBML-GFCCVEGCSA-N 326.368 0.848 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2cccnc2)[C@@H]1O)c1cccs1 2356286856 AMMYWHUULNJIRS-YDHLFZDLSA-N 333.413 0.791 0 1 ECAF C[C@@H]1CN(C)C(=O)c2cccnc2O[C@@H]1CN(C)S(C)(=O)=O 95661705 VVRWIKIQIGWCPS-ZYHUDNBSSA-N 327.406 0.442 0 1 ECAF CC(C)NC(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO 95907922 BEBDRHVABAQOSM-KKUMJFAQSA-N 339.436 0.781 0 1 ECAF CN1C(=O)c2cc(C(N)=O)nc3c(N)c(Br)c(N)c1c23 238775115 YWBTUOVJTYSSEO-UHFFFAOYSA-N 336.149 0.851 0 1 ECAF CSCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O 140748220 YMTSERODVWQWEK-AGIUHOORSA-N 326.418 0.240 0 1 ECAF Cc1c(-c2nc(S)n[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1 1857540355 KSQJIDABRGZHPW-UHFFFAOYSA-N 337.390 0.297 0 1 ECAF N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1cccc(O)c1 26725519 BSPWVUFVYUODEO-GJZGRUSLSA-N 330.340 0.910 0 1 ECAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCC3)[C@H](C)[C@H]12 29396696 VOCZQABNHBFHGI-FNCVBFRFSA-N 342.442 0.864 0 1 ECAF CCSc1ncnc2c([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nsc12 31871035 HQOVFJJHZKZBQH-STRWAFKBSA-N 329.403 0.352 0 1 ECAF NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 95676069 KZMUEAIOUSMXHL-UBHSHLNASA-N 348.852 0.876 0 1 ECAF O=C1C=C[C@H](O)[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/c2ccccc2)O1 653719903 JYRNWDFSBDZJDV-HSMJIBECSA-N 348.395 0.795 0 1 ECAF CCSC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C 13537016 FOLCTHHRJAVGAG-NWDGAFQWSA-N 347.481 0.822 0 1 ECAF Cc1cccc(C)c1N1C(=O)[C@H](CO)NC2(CCN(C)CC2)C1=O 1857598443 GEALIVCGHVSQSW-AWEZNQCLSA-N 331.416 0.592 0 1 ECAF O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@@H]1O)c1ccccc1 2356290114 JRJKYVTXHOAMRR-TXCZRRACSA-N 342.399 0.696 0 1 ECAF Nc1nc(OCc2ccccc2)c2ncn(CCC(CO)CO)c2n1 29465729 ZZODBPXITDVPTL-UHFFFAOYSA-N 343.387 0.978 0 1 ECAF Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F 84687728 VSARUDWNQVREDI-JDTTZNEISA-N 334.307 0.862 0 1 ECAF O=C(O)C(=O)N[C@H](Cc1ccc(OC(=O)c2ccco2)cc1)C(=O)O 45368196 VNGWNJJPMIOKRO-LLVKDONJSA-N 347.279 0.695 0 1 ECAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CC2)O1 95884802 PVVGJMGUMRPDBS-LJISPDSOSA-N 340.420 0.059 0 1 ECAF CN1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)Nc1ccccc1)N2C 35442486 AJKHZFCMUPNASK-UXLLHSPISA-N 330.432 0.908 0 1 ECAF biogenic Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC(F)(F)F)o1 13596574 VUZISXBSMGIECV-NSHDSACASA-N 333.310 0.957 0 3 ECAF CCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nsnc21 13745159 BQTWQXROTHEKOD-UHFFFAOYSA-N 326.378 0.768 0 1 ECAF CO[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2CO[C@@H](O2)[C@@H]1OS(=O)(=O)O 29414059 CLHDFXZIPQDKGI-QNSTZXKLSA-N 346.357 0.530 0 1 ECAF O[C@@H]1[C@H](Cn2cc(C3CC3)nn2)C[C@H](NCc2cccnc2)[C@H]1O 2356630395 ODYFAAQDLPHPQH-XJNFMUPTSA-N 329.404 0.451 0 1 ECAF Cc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 33997641 ASSRHEYECXYAND-BNGXUDDSSA-N 342.355 0.413 0 1 ECAF CO[C@@]1(C(C)C)NC(=O)[C@](O)(Cc2c[nH]c3ccccc23)NC1=O 13430480 CZKPEZCMZQJQAP-IAGOWNOFSA-N 331.372 0.644 0 1 ECAF biogenic O=C(CNc1ncnc2nc[nH]c12)N[C@@H](Cc1ccccc1)C(=O)O 223294376 IBPLRUOKFHSSGP-NSHDSACASA-N 340.343 0.577 0 1 ECAF CC(=O)N1CCC2(CC1)NC(=O)[C@H]1CN(Cc3cccnc3)C[C@H]12 96262200 URSKDABOHBQFGR-JKSUJKDBSA-N 328.416 0.641 0 1 ECAF O=C(NCCCN1CCOCC1)Nc1cnc2ccccn2c1=O 95577812 HYLAUTZOPPKVRP-UHFFFAOYSA-N 331.376 0.538 0 1 ECAF O=C1O[C@@H](CO)CN1c1ccc([C@H]2[C@@H]3CS(=O)(=O)C[C@@H]32)c(F)c1 621477799 NCBSEYDQXMZOTC-WUWHUORYSA-N 341.360 0.901 0 1 ECAF NCCCCC(=O)Nc1ccc2nc(N3CCNCC3)nc(O)c2c1 653722881 LNJRITHAKHVOGW-UHFFFAOYSA-N 344.419 0.813 0 1 ECAF COC(=O)[C@@H]1c2cc3c(O)nc(O)nc3nc2CC[C@H]1C(=O)OC 587559020 DXJKCQJYULVPSJ-LDWIPMOCSA-N 333.300 0.428 0 1 ECAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccccc2[nH]1 587218606 HLVPAJZJXJNKCR-GZMMTYOYSA-N 334.332 0.387 0 1 ECAF NC(=O)CO[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12 15709300 JZRBLYHBEWAGIK-SJXGUFTOSA-N 348.403 0.583 0 1 ECAF biogenic O=C(Nc1nnn[nH]1)c1oc2ccccc2c(=O)c1N1CCOCC1 169315143 KSSLQNKSKNHDCT-UHFFFAOYSA-N 342.315 0.395 0 1 ECAF O=c1cnn(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c(=O)[nH]1 28763464 USLUUXPBRJBQPX-UHFFFAOYSA-N 329.337 0.754 0 1 ECAF COc1c(O)c2c3c(c1OC)=CCN(C)C=3C(=O)c1cccc(O)c1-2 2356831087 JLZJUHIFKJUSLD-UHFFFAOYSA-N 339.347 0.812 0 1 ECAF Cc1c(C(=O)N2C[C@@H]3C[C@]3(O)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857594218 IXEVZRBYYMKALW-BTDLBPIBSA-N 341.371 0.372 0 1 ECAF COCCN1C(=O)CO[C@@H]2CN(Cc3ccc(C(=O)O)cc3)C[C@H]21 2356286499 ZVGJRKGOQRQRSA-HUUCEWRRSA-N 334.372 0.443 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@@H]1O)c1ccc(F)cc1 2356287252 FRUWIPAWBVFJAI-JYJNAYRXSA-N 338.379 0.452 0 1 ECAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)[C@H]1CCS(=O)(=O)C1 27722202 AJFQVKUJEYTCQF-WPRPVWTQSA-N 337.419 0.003 0 1 ECAF C[C@H]1COc2c(N3CC(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 28228552 BPXRVCUMRABSMF-ZETCQYMHSA-N 333.319 0.940 0 1 ECAF CN(C)/C=C1\C[C@H]2C(=O)N(CCc3ccccc3)[C@@H](N(C)C)N2C1=O 1911572796 QWDACHMWDUSHQY-RRFVSPSMSA-N 342.443 0.963 0 1 ECAF CCCCSc1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49032310 IXBANZQWUBSPGI-ZHSDAYTOSA-N 340.405 0.330 0 1 ECAF COc1cccc(NC(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)c1 25415218 FRNFTSKYUXBWPR-ZWNOBZJWSA-N 332.360 0.258 0 1 ECAF biogenic O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(CN3CCOCC3)cc2[nH]1 587970810 NJHIIXVWLRCHFX-BTTYYORXSA-N 345.355 0.894 0 1 ECAF COC(=O)[C@H](CCSC)NC(=O)C/C=C\[C@@H](C)[C@@H](CO)OC 7998334 DFDWCNWYFBIXGM-BDTQGIJQSA-N 333.450 0.987 0 1 ECAF NCC(=O)NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccn1 27867577 MLNFXKOBRUUJNC-UHFFFAOYSA-N 346.774 0.979 0 1 ECAF Nc1nc(OCc2ccccc2)c2ncn([C@@H]3C[C@H](O)[C@H](O)O3)c2n1 40690525 ZPPSMSQINSBLGM-ZIBATOQPSA-N 343.343 0.586 0 1 ECAF CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](P(=O)(O)O)C[C@H]1NC(=N)N 653870724 LJEYDJHTXXGLLA-LPWJVIDDSA-N 348.384 0.735 0 1 ECAF CNS(=O)(=O)c1ccc(CCc2nc3c(O)nc(N)nc3[nH]2)cc1 586947471 ZSYWGYJRWHJPEX-UHFFFAOYSA-N 348.388 0.334 0 1 ECAF COC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)C1CCCCC1 2356311650 JZRCXYVNJCEDPB-LBPRGKRZSA-N 332.422 0.212 0 1 ECAF Cc1cn([C@@H]2C=C[C@@H](COC(=O)C3=CN(C)C=CC3)O2)c(=O)[nH]c1=O 100050310 FDGMLYWKDUYVBL-KBPBESRZSA-N 345.355 0.575 0 1 ECAF O[C@@H]1[C@H](NC2Cc3ccccc3C2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356295063 FMXLUDZZLGVUGM-ZKXLYKBJSA-N 327.384 0.666 0 1 ECAF O=S(=O)(NNS(=O)(=O)c1ccc(O)cc1)c1ccc(O)cc1 39204551 XHSIPVURUHWECQ-UHFFFAOYSA-N 344.370 0.270 0 1 ECAF C[C@H](N)[C@H](O)C(=O)NCc1ccc(I)cc1 98207834 RZRIEDDODBQONL-XVKPBYJWSA-N 334.157 0.616 0 1 ECAF in-vitro CC(C)C[C@@H]1C(=O)N([C@@H](CO)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473198675 ULAHURMFRLEUCJ-IHRRRGAJSA-N 335.356 0.952 0 1 ECAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c(O)nc(N)nc2[nH]1 587230215 GKKTVMNDMFURJV-RKDXNWHRSA-N 334.380 0.677 0 1 ECAF CNS(=O)(=O)N1CCC(c2nc3ccnc(OC)c3[nH]2)CC1 586954886 ASOKBQMKDMMMJI-UHFFFAOYSA-N 325.394 0.610 0 1 ECAF CC(C)(C)c1ccc(Cn2cc(C(=O)NCCNC(=N)N)nn2)cc1 1772598846 ISRXCLLPFSJXPO-UHFFFAOYSA-N 343.435 0.837 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1OCC1CCCCC1 5955978 VKYFOMLGBXMJCM-XBFCOCLRSA-N 340.376 0.136 0 1 ECAF CCCCOC(=O)C[C@@](O)(C(=O)OC)[C@@H](O)C(=O)OCCCC 15115261 JRMBFEKUMNWOIE-WFASDCNBSA-N 334.365 0.328 0 1 ECAF endogenous,in-man Cc1cn([C@@H]2C=C[C@H](COC(=O)C3=CN(C)C=CC3)O2)c(=O)[nH]c1=O 4095 FDGMLYWKDUYVBL-KGLIPLIRSA-N 345.355 0.575 0 1 ECAF O=C(Nc1cccc(F)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@@H]1O 2356307897 BRGADZSLEYZEMS-RYPNDVFKSA-N 348.334 0.870 0 1 ECAF Cc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@@H]1O 2356309338 XYAKCJPFAXEUJZ-ODVANORSSA-N 347.419 0.660 0 1 ECAF COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)S[C@@H](C)[C@H]1O 2356416669 BPLWVCBQPIGTLA-SMUVMFJRSA-N 338.337 0.714 0 1 ECAF C[C@H](O)c1onc(-c2cccnc2)c1C(=O)N1CCC[C@@H]1C(N)=O 2356448182 RLOKXOGDFJAANR-GXSJLCMTSA-N 330.344 0.880 0 1 ECAF CC(C)[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)c3cccn3C)CCN2C1=O 6364997 WVOWXRTZAQMYIU-YUTCNCBUSA-N 332.404 0.269 0 1 ECAF biogenic Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCCCF)[C@@H](O)[C@H]1O 36238083 UWHBOQMWBBJYCL-YTDXRRJTSA-N 343.384 0.121 0 1 ECAF CN1C(=O)NC(=O)[C@@H]2CC[C@H](C(=O)Nc3nc(C4CC4)cs3)N[C@H]21 216474747 FBLRHVCIPLRTRQ-KKZNHRDASA-N 349.416 0.835 0 1 ECAF NC(N)c1ccc(OCCOCCOc2ccc(C(N)N)cc2)cc1 222319437 PWSMBEAMNZQEEG-UHFFFAOYSA-N 346.431 0.993 0 1 ECAF NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)cc2)ccc1=O 95558633 XCXDQRTXFPUSSL-UHFFFAOYSA-N 341.776 0.788 0 1 ECAF O=C1NC[C@@H]2c3c(cccc31)CCN2CC(=O)N1CC[C@H]2CNC[C@H]21 261109941 HXMCURNZOSPNHJ-NUEKZKHPSA-N 340.427 0.150 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1cccnc1 618014977 RAENHUICPDGEOQ-RVSPLBMKSA-N 339.399 0.906 0 1 ECAF Cc1noc(C)c1CN1C[C@H]2COC[C@H](C(=O)N3CCOCC3)[C@@H]2C1 299843178 NUJBVUVSZSTIJD-UAGQMJEPSA-N 349.431 0.845 0 1 ECAF Nc1ccc(-c2ccc3nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c3c2)cc1N 586891245 PLZNUDICZKPGCJ-UONOGXRCSA-N 328.328 0.873 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@]1(O)C=CO[C@@H]1O2 13308679 QSHBSBLCKIPCKO-IAGOWNOFSA-N 344.275 0.965 0 1 ECAF endogenous,in-man COc1ccc(C[C@H](NC(=O)[C@H](C)N)P(=O)(O)O)cc1OC 26278918 SSTQSTWGTKIKNF-QPUJVOFHSA-N 332.293 0.214 0 1 ECAF COCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](C)CN2 82211196 NOKWYVHIFHACPO-NSHDSACASA-N 346.387 0.961 0 1 ECAF C[C@@](O)(CCO[P@](=O)(O)OP(=O)(O)O)C(F)(F)C(=O)O 40592123 TYAGFMDNISQMRJ-RXMQYKEDSA-N 344.096 0.074 0 1 ECAF in-vitro COC1=C2[C@H]3NCC[C@]2(C[C@H](O)[C@@H]1O)c1c(ccc(OC)c1O)[C@@H]3O 40953939 CQFMGBHPLGTYRE-ANUCULNSSA-N 349.383 0.074 0 1 ECAF N#CN1CC[C@H](NC(=O)[C@@H]2CC(=O)N(Cc3ccc(F)cc3F)C2)C1 1857599715 ASCMMZDWRGMGAZ-OCCSQVGLSA-N 348.353 0.985 0 1 ECAF N[C@@H](Cc1nc2cc(F)c(F)cc2nc1CP(=O)(O)O)C(=O)O 1533940 CAHVARKRLTURDJ-ZETCQYMHSA-N 347.214 0.540 0 1 ECAF CCN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1 4033632 WAQBAPIKVCDCOB-UHFFFAOYSA-N 332.379 0.866 0 3 ECAF COC(=O)CC[P@](=O)(O)[C@@H](CCc1ccccc1)NC(=O)CN 26840013 GWLXKYUBSSNZRI-AWEZNQCLSA-N 342.332 0.854 0 1 ECAF CC(=O)OC[C@]1(OC(C)=O)OC[C@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21 2356472207 OQHXBOSJZXHGGI-PWNZVWSESA-N 346.332 0.291 0 1 ECAF Cc1cccc(OCC2(CNCc3cnn(C)c3)C[C@@H](O)[C@H](O)C2)n1 2356489294 RCGBTWQCVZJORK-HZPDHXFCSA-N 346.431 0.794 0 1 ECAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@@H](NC(C)C)[C@@H]2O)cc1 2356771182 RVEKRCSHYLZODM-ILXRZTDVSA-N 328.434 0.400 0 1 ECAF Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 72107212 SAFLKKGMJZQGAJ-LSCFUAHRSA-N 342.355 0.292 0 1 ECAF Cc1cc(C)n(-c2ccc([C@@H](C)NC(=O)[C@H]3CNC(=O)CN3)cc2)n1 618014126 HFTIQAICDLBNRL-CZUORRHYSA-N 341.415 0.754 0 1 ECAF O=c1[nH]c2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 6524605 VJZNJEVREWSLIB-GWOFURMSSA-N 335.143 0.248 0 1 ECAF CCn1ncc(C2=NO[C@@H](C(=O)NCCN3CCOCC3)C2)c1C 21780541 KGVCXMBIHCWOCU-OAHLLOKOSA-N 335.408 0.153 0 1 ECAF CC1(C)S[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C(=O)O)S1 66074916 RUJMQRWYLZLSIT-JHYUDYDFSA-N 337.375 0.068 0 1 ECAF COc1ccc(CCCC(=O)O)cc1[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26991882 MZHWDOHRGUAYNT-DIHUHOKUSA-N 340.372 0.645 0 1 ECAF O=C(Nc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@@H]1O 2356729402 FBHWUDHLCLIGEO-QMIVOQANSA-N 330.344 0.731 0 1 ECAF O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(F)c(F)c2c1=O 34790491 XECCXKKOAMMTED-OLZOCXBDSA-N 337.326 0.747 0 1 ECAF NC(=O)c1cccc(C[C@H](N)c2nc3c(O)nc(S)nc3[nH]2)c1 587259946 JWTXXRNKKFPPGG-QMMMGPOBSA-N 330.373 0.689 0 1 ECAF NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(N)=O 6002357 XYEPOOWVNBMPFD-ZDUSSCGKSA-N 336.392 0.012 0 1 ECAF COC(=O)CC[C@H](NC(=O)COc1ccc(C=O)cc1)C(=O)OC 28821207 VYXHWNLDDCJKTF-ZDUSSCGKSA-N 337.328 0.489 0 1 ECAF CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27415484 OOQMPAMONAOSMR-UHFFFAOYSA-N 332.335 0.977 0 1 ECAF Cc1cc(C(=O)NCC2(COc3cnccn3)C[C@H](O)[C@@H](O)C2)no1 2356468181 SMVPYHRLZULVDD-STQMWFEESA-N 348.359 0.084 0 1 ECAF C[Si](C)(C)CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 199472661 IOXHVDZUGBAKOI-QJPTWQEYSA-N 328.441 0.058 0 1 ECAF CN(C)Cc1ccc(CSCCNC2=N[S@@](=O)N=C2N)[nH]1 253633348 LAHVZGLEKKWPDK-NRFANRHFSA-N 328.467 0.247 0 1 ECAF Cc1cccc(S(=O)(=O)N2C[C@@H]3C[C@H](C(=O)N(C)C)[C@H](C2)O3)c1 1857609492 XULXWPVZFLXZMG-QEJZJMRPSA-N 338.429 0.861 0 1 ECAF CC(=O)O[C@@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]12 1857745218 CUPLMGKGSLIRNY-FKKJATDVSA-N 326.389 0.741 0 1 ECAF O=C(C1=NNC(P(=O)(O)O)(P(=O)(O)O)C1)c1ccccc1 28772237 CPDHVIDLBUSJJG-UHFFFAOYSA-N 334.161 0.228 0 1 ECAF OC[C@H]1O[C@H](Oc2ccccc2-c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 27555568 CDHOJFZUDDYXIG-ZBRFXRBCSA-N 332.352 0.532 0 1 ECAF Cc1ncc(C)n2nc(CCc3nc(N4CC(F)C4)nn3C)nc12 210654670 FOIOMTSGGPEMAY-UHFFFAOYSA-N 330.371 0.813 0 1 ECAF O=C1NC(=O)C(C(=O)Nc2cccc(Br)c2)C(=O)N1 1772637349 PALJSLXDXXYNNS-UHFFFAOYSA-N 326.106 0.370 0 1 ECAF CN1C(=O)C[C@@]2(C1=O)C(=O)N(CCCC(=O)O)c1ccc(F)cc12 14976556 HQTGOXIPSYMONJ-MRXNPFEDSA-N 334.303 0.664 0 1 ECAF CC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 6894287 DKNQQOSQPFMIJY-STQMWFEESA-N 333.454 0.190 0 1 ECAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@H](NCC3CC3)[C@@H]2O)cc1 2356287708 OKYDUWBRQRAPAH-JYJNAYRXSA-N 340.445 0.401 0 1 ECAF CCOC(=O)[C@H]1N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C 27648550 SEZPYNATAKZCHY-RDBSUJKOSA-N 341.452 0.583 0 1 ECAF O=C(NCCC[C@H](NC(=O)c1cccnc1)C(=O)O)c1cccnc1 238777493 GWGCCROAIRTSJG-AWEZNQCLSA-N 342.355 0.870 0 1 ECAF COC[C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 96271854 RNTJRFOJSZEGIR-IUCAKERBSA-N 342.348 0.569 0 1 ECAF Cc1cncc(C(=O)N2C[C@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)c1 299842417 PYOQUPAZGFUAID-UONOGXRCSA-N 339.417 0.122 0 1 ECAF O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)CO)[C@@H]1c1ccc(F)cc1 587358744 XCNRBSFYKDLZCG-LZLYRXPVSA-N 348.326 0.975 0 1 ECAF CCCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(C3CCCCC3)C2)C1=O 2356336556 LDOUEAXDAMOVDP-HZPDHXFCSA-N 349.475 0.978 0 1 ECAF O=C1NCC2(CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)O1 28761987 SUMKWEBIWRCMOI-IUODEOHRSA-N 334.372 0.762 0 1 ECAF O=C(O)CN1C(=O)C(Cc2ccc(O)cc2)=N[C@@H]1CCc1c[nH]cn1 103555270 JWVFUFONFHIVNM-HNNXBMFYSA-N 342.355 0.985 0 1 ECAF in-vitro NC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 26285830 MIZKANZDLVMQDD-UHFFFAOYSA-N 330.363 0.984 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2CCC[C@@H]2CO)cc1I 26153544 FPVKYQHLGQGPJA-HTRCEHHLSA-N 336.129 0.475 0 1 ECAF CC=C1CC(=O)[C@](C)(O)C(=O)OC[C@@H]2CCN3CC[C@@H](OC1=O)[C@H]23 2356478590 JTYPFYKDYZAATH-IFOZYUSPSA-N 337.372 0.206 0 1 ECAF COc1c(O)ccc2c1=CN1C[C@@H](O)c3cc4c(cc3[C@@H]1C=2)OCO4 2356810116 AWOPZKYCKVLVAF-GOEBONIOSA-N 339.347 0.752 0 1 ECAF CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)NC2CCCC2)[C@H](CO)O1 95676160 MHCXBMBZURQYRG-IHRRRGAJSA-N 327.425 0.615 0 1 ECAF O=C(CCCCO)CCCC/C=C/CC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 14861136 YBRVYOIXKVKQGF-WOWQJICPSA-N 343.464 0.669 0 1 ECAF Cc1cc(=O)cc2c3c1[C@H](O)[C@@H]1[C@@H]4OC(=O)[C@](CC2)([C@H](C)[C@H]4O)[C@H]31 1857565362 KGRCSNHPSYENDC-QRUMNKOSSA-N 328.364 0.971 0 1 ECAF CC(=O)NC[C@H]1CN(c2cc(F)c(N3CC(O)C3)c(F)c2)C(=O)O1 28708283 AURIWVMKCWGZGE-NSHDSACASA-N 341.314 0.607 0 1 ECAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@@H](NC3CCC3)[C@H]2O)cc1 2356509632 WIVNZFDHFRFQBG-OWCLPIDISA-N 340.445 0.544 0 1 ECAF CCOC(=O)CCCn1c(=O)c2nccnc2n([C@H]2CCOC2)c1=O 28002289 CRKJZDNGLGKHJW-NSHDSACASA-N 348.359 0.258 0 1 ECAF Oc1c(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc2c3c1CCC[C@H]3CCC2 64559445 VSFGREOIXJLXHL-YHIIUGISSA-N 336.384 0.966 0 1 ECAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1 64691666 AJGGTWGXXINMOF-FPMFFAJLSA-N 338.452 0.136 0 1 ECAF NC(=O)[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N21 49032543 XHEFQIGPABGSFE-WOPDTQHZSA-N 335.385 0.441 0 1 ECAF COc1ccc([C@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-] 148812816 HSHWJQGGJKYMDI-QPUJVOFHSA-N 348.248 0.667 0 1 ECAF CNC[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C 95699121 FOLOUAULJSJVDY-IPYPFGDCSA-N 339.440 0.022 0 3 ECAF COc1ccc(C)c(C(=O)[C@]2(C)NC(=O)CC[C@H](N)C(=O)O2)c1O 2356430863 SUPKVFVCJYCZRK-XXFAHNHDSA-N 336.344 0.389 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@H]1O)c1ccncc1 2356435232 VXEMMJIZWKLUQE-IXDOHACOSA-N 345.374 0.869 0 1 ECAF CSC=CC(=O)N=c1ccn([C@@H]2CC[C@@H](O)[C@@H](C)O2)c(O)n1 2356468322 XNWCNBFBQSQVCP-BREBYQMCSA-N 325.390 0.951 0 1 ECAF COCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@@](C)(O)C[C@H]2O)OC1=O 2356526766 KSBUVUDANITIFW-HGGPSHQYSA-N 326.345 0.143 0 1 ECAF CCC[C@H](C)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998771 PPTCCCOXZXDGLR-UGCTXDRPSA-N 337.380 0.038 0 1 ECAF Cc1cc(S(N)(=O)=O)c(SCCNC2=NCCN2)cc1Cl 40834886 YVNZXOCRFGKCEG-UHFFFAOYSA-N 348.881 0.937 0 1 ECAF O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1nccs1 95904141 FREZUOJKLKZOOV-GRYCIOLGSA-N 339.417 0.906 0 1 ECAF C/C=C/CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1S[C@H](C)C(C)=O 618016100 CCADWTXWWPEDBD-WMLOOLFVSA-N 326.422 0.338 0 1 ECAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4)CC1 535385348 LPVVTHNMXSEIFM-UHFFFAOYSA-N 348.334 0.484 0 1 ECAF in-vitro COCCOC[C@]1(CNCc2cccc(OC)c2)C[C@H](O)[C@H](O)C1 299843897 ZKSOVXJXUBRTKS-PIIMJCKOSA-N 339.432 0.950 0 1 ECAF CC1=C(c2ccc3c(O)nc(O)nc3n2)[C@H](C)n2nnnc2N1C 587556227 UUDASIZCLDLWRO-ZETCQYMHSA-N 326.320 0.865 0 1 ECAF CC(C)[C@@H]1CC[C@@H](C)C[C@@]12N(C)C(=O)[C@@H]1[C@H]3C(=O)NC(=O)[C@H]3ON12 1772582419 KVGZCBXBNQSPMN-XWPJRAOBSA-N 335.404 0.504 0 1 ECAF O=C(O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)C2CC2)c1=O 25217754 VZCGSGNDZWYQDH-KOLCDFICSA-N 345.355 0.227 0 1 ECAF biogenic Cn1ccnc1CNC[C@@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1 2356298468 FCCXWWMNXZXMHE-QLPKVWCKSA-N 332.404 0.486 0 1 ECAF CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@@H]1O 28098912 HJMZJOPXJWWZSK-QRTUWBSPSA-N 337.401 0.288 0 1 ECAF O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12 26153634 DZVLDTWYNFFHMT-TZMCWYRMSA-N 334.353 0.434 0 1 ECAF NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356632397 LQNNBBQJVCTIKM-SFFUCWETSA-N 342.487 0.937 0 1 ECAF O=C(O)[C@H](CCCCCCOP(=O)(O)O)OP(=O)(O)O 73221826 XJCPKCPEWWOZEP-ZETCQYMHSA-N 336.170 0.609 0 1 ECAF OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 45316225 SUIDQUWDIFNDPT-BNGXUDDSSA-N 345.330 0.849 0 1 ECAF Cc1c(O)cc(C(C)C)cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257464318 KKDBPBRQLCHZDX-ARKGTOAJSA-N 328.361 0.003 0 1 ECAF endogenous,in-man Cn1nccc1CS(=O)(=O)Cc1nc2ccc(C(=N)N)cc2[nH]1 586922857 CXDSNMLFEGPVBD-UHFFFAOYSA-N 332.389 0.695 0 1 ECAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@H]1O 2356297232 QJVQXSUPUHNCET-GCHJQGSQSA-N 330.772 0.271 0 1 ECAF CS(=O)(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1 118037531 GPRWLHGQVZHOPZ-VIFPVBQESA-N 335.389 0.802 0 1 ECAF CC(=O)O[C@H](C=C[C@@H]1CC=CC(=O)O1)[C@@H](O)[C@@H](O)[C@@H](C)OC(C)=O 2356764946 BBWWRLZIRMRLLC-MPTQENLXSA-N 342.344 0.019 0 1 ECAF CCCCN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@@H]1n1nc(C)c(C)c1C 618014504 UFTXOCBDUYLPDZ-GUTXKFCHSA-N 334.424 0.846 0 1 ECAF CCc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C 653865357 QZUIFYYZVSWWCN-UHFFFAOYSA-N 340.391 0.802 0 1 ECAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccnc(N)c2[nH]1 586929885 HVNSFZJWRWWTRH-UHFFFAOYSA-N 333.373 1.075 0 1 ECAF COCCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5 2356331751 PBGIBLLOMGURPS-FDPIWHGQSA-N 345.395 0.762 0 1 ECAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cccn3)[C@H]2O)c1 2356462998 LRSKBYFFIWEYKI-NRKLIOEPSA-N 331.372 0.707 0 1 ECAF CC(=O)OCC1=C2[C@H](C=C(C)CCC(=O)[C@H](C)[C@@H](O)[C@H]2O)OC1=O 2356504390 PIUROFZVUKIBMU-XSBRKMSKSA-N 338.356 0.439 0 1 ECAF CN1CC[C@@H]2[C@@H]1C(=O)NC[C@@H](CCC(=O)NCc1ccco1)N2C 2356812307 BTHLYVXDFIALAS-XNRPHZJLSA-N 334.420 0.179 0 1 ECAF Cc1nc(CN2C[C@H]3CN(C(=O)c4ccnnc4)C[C@@H]3C2=O)cs1 299843122 MOZJTMBXKDWBMY-JSGCOSHPSA-N 343.412 0.972 0 1 ECAF COc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)c(OC)c1OC 27655014 GQIJRASMPSTJEQ-UHFFFAOYSA-N 348.407 0.735 0 1 ECAF CCNC(=O)NCCCNCCCCNCCCNC(=O)NCC 49049680 NPESGBBTUJUIBW-UHFFFAOYSA-N 344.504 0.364 0 1 ECAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccccc3[nH]2)c1 586935001 CMYQWNJXMVCFGT-UHFFFAOYSA-N 330.369 0.994 0 1 ECAF CO[C@H]1CCC[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963218836 JJDSHWIZSZOYPJ-CQEJWKIFSA-N 344.415 0.952 0 1 ECAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCCCF)[C@@H](O)[C@H]1O 5163063 UWHBOQMWBBJYCL-HMMKDHSLSA-N 343.384 0.121 0 1 ECAF C[C@]1(C[C@@H](NC(=O)c2cc(Br)c[nH]2)C(=O)O)CNC=N1 13398840 FVXSWNCEYOEDFV-SKDRFNHKSA-N 343.181 0.741 0 1 ECAF biogenic CC(C)[C@H]1C(=O)N[C@H](CO)C[C@]2(O)C(=O)Nc3cccc(c32)N1C 14860312 QJKOTTLCVZMZOP-RMLVOYDJSA-N 333.388 0.168 0 1 ECAF COc1ccc(Cn2c(=O)nc(N)c3c(OC)nc(=N)[nH]c32)cc1 1857548742 NXVRTEAYNHXHBI-UHFFFAOYSA-N 328.332 0.247 0 1 ECAF CC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 6894284 DKNQQOSQPFMIJY-CHWSQXEVSA-N 333.454 0.190 0 1 ECAF COC1=N[C@@](OC)(C(C)C)C(=O)N[C@@]1(O)C(=O)c1ccc(O)cc1 2356665000 QIXVXBWYBJRYIU-HZPDHXFCSA-N 336.344 0.437 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@H]1[C@@H](O)CO[C@@H]1O2 2356674628 OTHUEGYXTBELDZ-WYQHYGLLSA-N 346.291 0.708 0 1 ECAF C[C@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)CN([C@@H](C)C(=O)O)C3=O)O1 13896069 NMWBQDUMSFMKDB-HFJPGXAFSA-N 335.312 0.845 0 1 ECAF biogenic Cc1cnc(N2CCC(C(N)=O)CC2)nc1N[C@H]1CCSC1=O 82203462 BYIYGHWOKTXDCR-NSHDSACASA-N 335.433 0.931 0 1 ECAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cccc(I)c2[nH]1 586885397 CDJPYYVQUKXSTI-SFYZADRCSA-N 348.096 0.646 0 1 ECAF O=C1Cc2cc3c(O)nc(O)nc3nc2CCN1C[C@@H]1CCCCO1 587558418 RTPVSZQHGRIXQD-NSHDSACASA-N 344.371 0.932 0 1 ECAF NS(=O)(=O)c1ccc2c(c1)/C(=C(\C(=O)O)c1ccc[nH]1)C(=O)N2 14962872 ODNQMQBLKZAEQW-VAWYXSNFSA-N 333.325 0.610 0 1 ECAF OCCCSc1nncc(-c2cnnc(SCCCO)n2)n1 1857578679 FUGCIZWAXUIGKC-UHFFFAOYSA-N 340.434 0.673 0 1 ECAF CC1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNS(C)(=O)=O)CC1 2356298753 ZMLNFXLKRFSURO-XHSDSOJGSA-N 329.510 0.978 0 1 ECAF C[C@]1(OC(=O)C=Cc2ccccc2)C[C@H](O)[C@]2(O)C=CO[C@H](O)[C@@H]12 2356328812 IQLOULSXIQEXGV-PEJOBZMASA-N 332.352 0.976 0 1 ECAF Cc1nc(N)c2c(-c3ccco3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 103249494 VGRYWQMGBWLHJU-XNIJJKJLSA-N 346.343 0.193 0 1 ECAF CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCCC3)[C@@H](O)[C@@H]2O1 2356660994 PLEBRRBUQXDLJZ-AZGDMVHKSA-N 326.437 0.721 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@]1(O)[C@@H](OC[C@H]1O)O2 2356678251 YOQNBLIVOLYMNJ-GPNNCHTKSA-N 346.291 0.228 0 1 ECAF CN1C(=O)[C@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@@H](O)c1cccc(O)c1 2356734522 TXTAZZIPJNJHKH-OVWQWFNUSA-N 329.352 0.515 0 1 ECAF CSc1nc(SC)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1 34337336 FGJSJJMEVDCSEQ-CSMHCCOUSA-N 328.419 0.911 0 1 ECAF Cc1sc2nc[nH]c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 34792491 ODPGPMYSUUBVNU-UHFFFAOYSA-N 328.419 0.229 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc(N3C=NN(C)CC3)c(F)c2)C(=O)O1 43207177 QDKYFFZYXNJLMM-ZDUSSCGKSA-N 349.366 0.982 0 1 ECAF COc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCN)O[C@H]2CO)c1 95600680 FUQFZQORNFVFMN-DFBGVHRSSA-N 344.433 0.231 0 1 ECAF CC1(C)C[C@]12NC(=O)N(CCNS(=O)(=O)c1cccs1)C2=O 299871633 YXQIWTLBCCCYLG-CYBMUJFWSA-N 343.430 0.747 0 1 ECAF OC[C@@H](O)[C@H](O)c1nc2cccc(I)c2[nH]1 586893616 YEMKCGMLRHWQJB-APPZFPTMSA-N 334.113 0.554 0 1 ECAF Cc1cnc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2c1 587219386 KXJATJAYPUZPFK-BDAKNGLRSA-N 349.347 0.090 0 1 ECAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@@H]4OC(=O)[C@](C[C@H]2O)([C@H](C)[C@@H]4O)[C@H]31 1857591106 NLBJQEVXRMWBGH-NBYWFZEBSA-N 328.364 0.971 0 1 ECAF O=c1[nH]cnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103251753 FGDZBYZBCINWBJ-PMXXHBEXSA-N 349.368 0.065 0 1 ECAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SC)N1[C@@]2(CC)C(=O)OC 61944628 WPZQUPCHTIHKQN-DRNSDYETSA-N 339.417 0.346 0 3 ECAF COc1ncnc2c1ncn2CCCNCCCN1CCCC1=O 61922650 ANNWORPMSCHBFY-UHFFFAOYSA-N 332.408 0.827 0 3 ECAF COC(=O)[C@](NC(=O)C(=O)C(C)C)(OC)C(=O)c1ccc(O)cc1 2356474916 IDXJRCWPTXBTKD-MRXNPFEDSA-N 337.328 0.432 0 1 ECAF C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](NC=O)C3)nc21 29331190 OMIABPPKPMBPEN-SECBINFHSA-N 346.318 0.659 0 1 ECAF C[C@@H]1CC(=O)O[C@H](C)[C@H](O)CCC(=O)O[C@H](C)[C@@H](O)C=CC(=O)O1 2356611792 KIBZGGIVYAKKPJ-NJMOYASZSA-N 344.360 0.243 0 1 ECAF O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(CC3CCCCC3)c(=O)c12 137077988 CSOUUJFQSFNEQX-UHFFFAOYSA-N 327.340 0.910 0 1 ECAF CN(C)S(=O)(=O)c1cccc2nc(/C=C/S(C)(=O)=O)[nH]c12 586925930 KRGSCBBLGQRRDG-BQYQJAHWSA-N 329.403 0.829 0 1 ECAF CS(=O)(=O)N1CC(=O)N(CCCc2ccccc2)C[C@H](O)C1 105848769 LXOVNLNDBFZDBV-AWEZNQCLSA-N 326.418 0.084 0 1 ECAF COc1ccc2c(c1)=C[C@H]1C3=C(CCN1C(N)=O)CC1=C(OCO1)C=23 2356347791 NFDWMFVVPNWGJW-AWEZNQCLSA-N 338.363 0.709 0 1 ECAF O[C@H]1[C@H](O)CO[C@@H](Oc2ccc([C@H](O)c3ccccc3)cc2)[C@@H]1O 28003169 NCUIWAINLGCXJC-SFFUCWETSA-N 332.352 0.586 0 1 ECAF C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@@H]1O 43207361 QPUKXWZTMCWEIM-FRJWGUMJSA-N 335.364 0.369 0 1 ECAF COCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)C3CC3)C[C@H]21 95894134 ORFBYIKTCAWMSS-INMHGKMJSA-N 330.384 0.745 0 1 ECAF O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1CCOCC1 14963791 GMPAIZSLYARQEX-UHFFFAOYSA-N 342.403 0.090 0 1 ECAF O=c1cnc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 4238722 CKVCAZSMAZFAHT-UHFFFAOYSA-N 340.362 0.784 0 1 ECAF CC(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12 6036044 RKDOFSJTBIDAHX-RMIITELYSA-N 341.404 0.244 0 1 ECAF O=C(O)[C@@H]1O[C@H](Sc2nc3ccccc3s2)[C@H](O)[C@@H](O)[C@H]1O 2356654025 VDHSIRGTLHMXEI-PORUNHMFSA-N 343.382 0.281 0 1 ECAF C[C@H]1CNc2c(NCc3ccccc3F)c(=O)n(CCN)c(=O)n21 82211125 HMBZQICDDBHWKD-JTQLQIEISA-N 333.367 0.706 0 1 ECAF OC[C@H]1O[C@@H](c2cccc(CCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 40423393 RBJBRHIXKVMRFX-OBKDMQGPSA-N 344.407 0.987 0 1 ECAF CC1CCN(CCC(=O)NC2C=CC(S(N)(=O)=O)C=C2)CC1 49054349 WXOJQGMXBJUANV-UHFFFAOYSA-N 327.450 0.376 0 1 ECAF C[C@]1(CO)O[C@@H](n2cc(-c3ccco3)c3c(N)ncnc32)[C@H](O)[C@@H]1O 473152717 VSFDMICOVZQHBE-NOXHYTERSA-N 346.343 0.275 0 1 ECAF CNS(=O)(=O)N1CCC(c2nc3ccc(OC)nc3[nH]2)CC1 586954982 CCKCERRGNVSCCC-UHFFFAOYSA-N 325.394 0.610 0 1 ECAF O=C(O)Cc1cc(O)n(-c2c[nH]cc(Br)c2=O)c1O 587940881 NTLHZOZCVWEXOB-UHFFFAOYSA-N 329.106 0.966 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@@H](CO)[C@H](O)C2)cc1/C=C/Br 4642 KAVDAMFOTJIBCK-XSHPSBQMSA-N 331.166 0.207 0 1 ECAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CNC(=O)NC(C)C)O2)no1 2356298125 VCGYFKQDUFCSHK-QEJZJMRPSA-N 341.408 0.980 0 1 ECAF CC1(C)O[C@H]2[C@H]3[C@H](CO[C@@]2(COS(N)(=O)=O)O1)C3(Cl)Cl 100773737 ZDEBKPYYUOQGPI-XQXXSGGOSA-N 348.204 0.504 0 1 ECAF O=c1[nH]c(=O)n([C@H]2[C@@H](CO)[C@@H](CO)[C@H]2F)cc1/C=C/Br 28228843 KHNZUJJZHRUOSA-KKPKLYIPSA-N 349.156 0.012 0 1 ECAF CC1(Nc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCC1 48998171 WPVQAKZMPWDIGT-CGEWXTDFSA-N 349.391 0.182 0 1 ECAF CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1 95678190 AKLLRXAVVXEIMF-KKUMJFAQSA-N 336.363 0.718 0 1 ECAF COCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CC1 95893329 ZCTFAGBTGMZKPR-YQQAZPJKSA-N 330.384 0.745 0 1 ECAF O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1nccs1 95676268 RVRNWRREFDZYAW-QJPTWQEYSA-N 337.401 0.682 0 1 ECAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)O)O[C@H]2CO)cc1 95675900 GUDXKJZEBVMQGW-YUTCNCBUSA-N 341.385 0.433 0 1 ECAF O=Cc1cccc(-n2cc(CCC(=O)N[C@H]3CCOC3=O)nn2)c1 299860418 GQCOAHLTSDNGJG-AWEZNQCLSA-N 328.328 0.444 0 1 ECAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccncc2)nc1O 299816530 FZLYGPMAOTWRNY-UHFFFAOYSA-N 337.383 0.961 0 1 ECAF Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)C(=O)Nc2cccnc21 963491924 OEDJSXMQAXIUOV-SJCJKPOMSA-N 325.324 0.890 0 1 ECAF Cc1cnc(Nc2cnn(C)c2)nc1N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2O 1772654275 LRELQHSRUPKYKQ-FVCCEPFGSA-N 332.364 0.201 0 1 ECAF CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1 218166 MWXXVGSUCFOTPY-LBPRGKRZSA-N 333.454 0.190 0 3 ECAF Cc1cc2nc(C[C@H](N)C(=O)O)c(CP(=O)(O)O)nc2cc1C 1533936 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CCN1C(=O)[C@@H]2C=CC=C3C(S(=O)(=O)NCCCO)=CC=C1[C@@H]32 1857766156 CWCSZASIRDYNLD-DOMZBBRYSA-N 336.413 0.660 0 1 ECAF Cc1noc(C)c1CNC[C@@]1(COc2cnccn2)C[C@H](O)[C@H](O)C1 2356315333 NZHKAHFVLNLLFQ-QLPKVWCKSA-N 348.403 0.752 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1cnn(C)c1 618014753 IXRSXBHJTVNNNN-JVLSTEMRSA-N 328.376 0.567 0 1 ECAF COc1cccc(-c2nc(NCC(=O)O)nc(N3CCOCC3)n2)c1 203899706 QPPYKEVMPKCLCJ-UHFFFAOYSA-N 345.359 0.880 0 1 ECAF CCC(CC)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 29348329 SCSBSXRGHHOWMT-XDYICZGBSA-N 337.380 0.038 0 1 ECAF Cn1ccnc1CN1CC[C@H](CNS(=O)(=O)c2cccnc2)C1 67910148 MPTHCZOEIBKXBO-CYBMUJFWSA-N 335.433 0.616 0 1 ECAF CN(C)S(=O)(=O)c1ccc2nc(/C=C/S(C)(=O)=O)[nH]c2c1 586924527 BEBOZBOJXVRXQC-VOTSOKGWSA-N 329.403 0.829 0 1 ECAF O=C(O)CNCCNCc1nc2ccnc(Br)c2[nH]1 587229349 VYGRHVOVUOWYBW-UHFFFAOYSA-N 328.170 0.484 0 1 ECAF CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C(F)(F)F)n4[C@@H]3C[C@]21O 169331837 BEYOARIYBKXOCH-WJOUQXRDSA-N 330.266 0.276 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@H]1O)N1CCOCC1 2356705783 DTCDXFBZZYCXSI-QLFBSQMISA-N 327.425 0.079 0 1 ECAF C[C@@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@@H](O)[C@@H]1O 14824303 UUXFRZQVHOPSMK-AJRXIIKVSA-N 329.154 0.415 0 1 ECAF biogenic CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)[C@@H]3[C@@H](O)CCN3C2=O)cc1 25168441 NRNLBWHNWBWQRC-KKUMJFAQSA-N 332.400 0.867 0 1 ECAF biogenic COc1ccc(S(=O)(=O)NC(=O)[C@H]2CC[C@@H](C)NC2=O)cc1 618013421 PEDQHWWEYDNSHK-SKDRFNHKSA-N 326.374 0.415 0 1 ECAF C=COCC(=O)N1CCN(C(=O)C[C@H](N)Cc2ccccc2F)CC1 14959018 GNZMYNXUEFOUOC-OAHLLOKOSA-N 349.406 0.917 0 1 ECAF CCCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C3CCCCC3)C2)C1=O 2356336555 LDOUEAXDAMOVDP-HOTGVXAUSA-N 349.475 0.978 0 1 ECAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(C(C)=O)[C@@H](C(=O)OC)[C@@H]1CO 100142206 UTZYQKLXDWNORI-WZOBECRVSA-N 346.383 0.565 0 1 ECAF CC1=CN(NC(=O)C2=C(O)c3sccc3S(=O)(=O)N2C)CO1 27737632 OQZYTHASCZPXOQ-UHFFFAOYSA-N 343.386 0.791 0 1 ECAF CCO[C@H]1O[C@H](COC(C)=O)[C@H](OC)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2356753358 RFCBNGZAASIQGL-SEBNEYGDSA-N 348.348 0.189 0 1 ECAF CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1 95676159 MHCXBMBZURQYRG-MELADBBJSA-N 327.425 0.615 0 1 ECAF CN1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NC3CCCC3)CC[C@H]21 95884746 QBRAMBAEKSEBJN-JONQDZQNSA-N 326.437 0.674 0 1 ECAF Cn1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c(=O)n(C)c1=O 587654904 POZYVCJKMDSKCP-UHFFFAOYSA-N 346.730 0.136 0 1 ECAF O=C(O)c1cc(Br)cc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c12 586890169 NQUGEGDLBQLAEY-HTQZYQBOSA-N 345.105 0.503 0 1 ECAF O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1 5155459 ZGSIOEBUHXRNGT-UHFFFAOYSA-N 349.416 0.522 0 3 ECAF CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@H]21 5496907 VHDMVHZIKZHWEO-JMLLCIOISA-N 335.364 0.302 0 1 ECAF biogenic CC[C@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](C)N)CC1)C(=O)O 12883524 RRMCYVUOWFVYFQ-OESUJAFSSA-N 341.452 0.872 0 1 ECAF biogenic CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@@H](C(=O)OC)C(C)C)n1 103187286 LHUTUUXZZUKTSE-SNVBAGLBSA-N 346.409 0.559 0 1 ECAF NC(=O)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1Oc1ccccc1 28950595 GMKJOAWATQTMPN-VQHPVUNQSA-N 345.351 0.732 0 1 ECAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@@H]1O 2356447312 ZTAQEDXVBPJXFQ-QCODTGAPSA-N 346.387 0.771 0 1 ECAF COc1ccc(CCc2cc(=O)c3c(o2)C[C@H](O)[C@@H](O)[C@@H]3O)cc1 2356592780 KGPRDROXFMIWNI-BMGDILEWSA-N 332.352 0.745 0 1 ECAF C[C@@H]1CCN2C[C@@]34C[C@]5(CC(=O)NC5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C 13373658 LXDQBSJJUVATBH-FXCMIBHCSA-N 345.443 0.761 0 1 ECAF biogenic NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 95676070 KZMUEAIOUSMXHL-BNOWGMLFSA-N 348.852 0.876 0 1 ECAF CC1CCN(C(=O)[C@@H]2SN[C@@H]3C(=O)N(C4CC4)C(=O)N[C@H]32)CC1 618016415 MZUICZHURDABDP-GRYCIOLGSA-N 338.433 0.316 0 1 ECAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@H]1O 8660422 SZBULDQSDUXAPJ-QZDOHJIMSA-N 349.391 0.182 0 1 ECAF CCc1n[n+]([O-])c2ccc(OCCCN3CCOCC3)cc2[n+]1[O-] 28868074 QVUPZRCWEOZDTE-UHFFFAOYSA-N 334.376 0.165 0 1 ECAF O=C(Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)c1ccc(F)cc1 28644115 OMLPDCMCNVGFDB-STQMWFEESA-N 335.291 0.499 0 1 ECAF CC(C)[C@@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 6907214 NEQSQOCCIGBLTN-CYBMUJFWSA-N 333.344 0.305 0 1 ECAF biogenic CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95907919 BEBDRHVABAQOSM-QLFBSQMISA-N 339.436 0.781 0 1 ECAF CC(=O)O[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C 231166542 YFQPDKABPCMKCA-BNGXUDDSSA-N 341.404 0.244 0 1 ECAF Nc1nc(N2CCCC2)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)S3)c2n1 17989 STEDNUCJLVJHEM-UTLUCORTSA-N 336.421 0.366 0 1 ECAF O=C(NC(=O)N1CCCC[C@H]1CCO)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 28820214 ZNGQIWUQPGTNOB-OFTGVCEQSA-N 340.376 0.338 0 1 ECAF NCCCCN(C/C=C/CN(CCCN)CCCCN)CCCN 29461926 UQVSMRCQRXMQGU-AATRIKPKSA-N 342.576 0.322 0 1 ECAF NS(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc1 29469253 KRYRVYVUCKOBBV-CYBMUJFWSA-N 334.353 0.890 0 1 ECAF CCN(CC)[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 26502069 XWYCFYBHWASHLO-VIFPVBQESA-N 338.476 0.956 0 1 ECAF COc1cc2c(cc1O)[C@@]1(OC2=O)[C@@H]2C(=C[C@H](O)[C@H]1O)CCN2C 2356630230 HHWBWDHNWSYSBU-MKVSYHDVSA-N 333.340 0.132 0 1 ECAF O=C1NC(=O)[C@@](CN2C[C@H]3CCCN3C2=O)(c2ccc(F)cc2)N1 49126066 RAEHZADZKOMXFG-MLGOLLRUSA-N 332.335 0.760 0 1 ECAF O=C(NC[C@H]1COCc2c(-c3ccncc3)nnn2C1)[C@H]1CCCO1 96069491 CJGCNBWLZBQLIA-IUODEOHRSA-N 343.387 0.782 0 1 ECAF CN(C)CCOc1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2c1 587260516 YECYIUPBQPNEMC-LBPRGKRZSA-N 334.424 0.952 0 1 ECAF Cc1cc2c(cc1O)[C@](C[C@H](C)C(=O)O)(C(=O)O)N[C@H](C(=O)O)C2 963512388 WDRORQNSWMODFZ-LFZOIZTFSA-N 337.328 0.690 0 1 ECAF CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Cl)c(Cl)n4[C@@H]3C[C@]21O 169331828 VKYQEBTUUGHFLK-GYAIJENASA-N 331.159 0.564 0 1 ECAF Cn1cc(-c2cnc3nnn(Cc4ccc5nccn5n4)c3n2)cn1 203760161 UCCNXLVEXBEUPI-UHFFFAOYSA-N 332.331 0.713 0 1 ECAF CN=c1nc2ccc(-c3nc(S(C)(=O)=O)n[nH]3)c(Cl)c2c[nH]1 1857752934 OARDXTOGZHCQPB-UHFFFAOYSA-N 338.780 0.935 0 1 ECAF O[C@@H]1[C@H](NCc2cncnc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356301407 GKCJPHAHVXWJRL-KSTCHIGDSA-N 337.767 0.142 0 1 ECAF CS[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@@H]1O 28098918 HJMZJOPXJWWZSK-VYDRJRHOSA-N 337.401 0.288 0 1 ECAF Cc1c[nH]c2ncnc(N3CC[C@@](N)(CNC(=O)C(F)(F)F)C3)c12 53314247 MOLLNMWNTIXBJK-CYBMUJFWSA-N 342.325 0.852 0 1 ECAF COC(=O)CO[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(-c2ccccc2)nn1 2356855186 RAIFZOVCGIFDKN-TXCZRRACSA-N 345.355 0.842 0 1 ECAF CN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@H](O)c1cccc(O)c1 95099422 TXTAZZIPJNJHKH-HPFXQQBRSA-N 329.352 0.515 0 1 ECAF biogenic,in-vitro COC(=O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 95557780 VXIKKDFRVXWPON-UHFFFAOYSA-N 328.302 0.083 0 1 ECAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)CC)O1 95886478 UJPKIUVYSWGSQB-CBBWQLFWSA-N 342.436 0.449 0 1 ECAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](O)[C@H]1OC(C)(C)O[C@H]1CO)O2 587407759 IYTBTUPCSVMNER-HOSILWTGSA-N 337.372 0.784 0 1 ECAF Cc1cccc2nc(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12 587219754 LMYDYDBBPUSQRH-KOLCDFICSA-N 348.359 0.175 0 1 ECAF O=C(OCc1ccccc1)N1C[C@H](F)[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 13781301 MSYCIJHPJKYHCP-AXFHLTTASA-N 344.320 0.359 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@H]1O)Nc1ccccc1 2356319687 XVXXSCAEQATGNN-VNHYZAJKSA-N 331.376 0.449 0 1 ECAF COc1ccc([C@@H]2SCC(=O)N2CCN2CCNCC2)cc1O 103197054 KBZIJBSYZWNYEN-INIZCTEOSA-N 337.445 0.880 0 1 ECAF COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc2cc(C)cc(O)c12 2356463676 IMLIYWRDHLXLPQ-MXASKKJJSA-N 336.340 0.680 0 1 ECAF COc1ccc(CCc2cc(=O)c3c(o2)C[C@H](O)[C@@H](O)[C@@H]3O)cc1O 2356628274 MWNLNZNKNVTZFI-MORSLUCNSA-N 348.351 0.451 0 1 ECAF O=C1NC(=O)C(=CCCNC(=O)c2cc(Br)c[nH]2)N1 2356650983 YQZITYXENRLMTK-UHFFFAOYSA-N 327.138 0.620 0 1 ECAF CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)C/C=C/[C@@H]1C 33943502 TVBDZXNQSRTUEA-SKATUOSASA-N 327.377 0.825 0 1 ECAF NCC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1 95908221 MDKMCQYBVAECJP-RRFJBIMHSA-N 328.434 0.363 0 1 ECAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCC1CC1 95904557 GFBXAGAOAWGXRH-ARFHVFGLSA-N 347.415 0.636 0 1 ECAF CCN(Cc1cccc(C)c1)C[C@@H]1N[C@H]2[C@@H](C(=O)NC(=O)N2C)N1C 618013252 PJTMXENWCROKJD-OWCLPIDISA-N 345.447 0.554 0 1 ECAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cnncc4[nH]3)c2N)C1 586954687 FJNQDVMMICZMJO-UHFFFAOYSA-N 344.400 0.920 0 1 ECAF CCn1cc(-n2cc3[nH]c(N4CCN(C)CC4)ncc-3c2=O)cn1 1857590671 RTCOAFHYFVTACP-UHFFFAOYSA-N 327.392 0.634 0 1 ECAF COCCNC(=S)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCC1 2356323046 GJSLCXKENLEMKZ-OAGGEKHMSA-N 340.537 0.903 0 1 ECAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3ccnc3)[C@@H]2O)c1 2356297601 WPSGMRYCIJTZML-HHARLNAUSA-N 331.372 0.707 0 1 ECAF COc1ccc(C(=O)NCCOC(=O)[C@@H](N)CCSC)cc1O 28014948 FLGBOONQDZQMFR-NSHDSACASA-N 342.417 0.754 0 1 ECAF O=C(C1CCNCC1)N1CCN2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1 4270737 HSNUPSIXVWMVBW-HNNXBMFYSA-N 348.447 0.794 0 1 ECAF biogenic N=C(N)NCCC[C@@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O 14861082 XKZWFCSLAIKGBT-SSDOTTSWSA-N 346.185 0.223 0 1 ECAF biogenic CC(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O 42921080 HQNSTJQXDGMCSA-GFCCVEGCSA-N 328.390 0.479 0 1 ECAF CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95903507 CZQLLRPONMZMJY-RRFJBIMHSA-N 339.436 0.781 0 1 ECAF Cn1c(=O)c2c(-c3ccc(F)cc3)c(CN)c(N)nc2n(C)c1=O 95577852 CHZHICHLKIKQNV-UHFFFAOYSA-N 329.335 0.479 0 1 ECAF COc1cc2ccc(=O)oc2cc1OC[C@@H](O)CN1CCOCC1 95592557 ZEQGZBHPABGRFT-ZDUSSCGKSA-N 335.356 0.874 0 1 ECAF CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 95903499 CZQLLRPONMZMJY-ZNMIVQPWSA-N 339.436 0.781 0 1 ECAF CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)O 299833802 WSUWDIVCPOJFCX-SRVKXCTJSA-N 345.465 0.283 0 1 ECAF O=C(O)c1cc(Br)cc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c12 586890188 NQUGEGDLBQLAEY-SFYZADRCSA-N 345.105 0.503 0 1 ECAF N[C@@H](Cc1nc2cc(Cl)ccc2nc1CP(=O)(O)O)C(=O)O 1533938 LWQXTKOFDPMBBN-ZETCQYMHSA-N 345.679 0.915 0 1 ECAF COc1cc2c(cc1OC)[C@]1(OC2=O)[C@H](O)[C@H](O)C=C2CCN(C)[C@H]21 2356472177 NDQRWOMGPUUCEK-HALQFCHDSA-N 347.367 0.435 0 1 ECAF 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345.396 0.241 0 1 ECAF O=C(O)[C@@H]1[C@@H]2C(=O)N(C[C@@H](O)COc3ccccc3)C[C@@]23C=C[C@H]1O3 100878678 WJMFRDZHECKMQO-YYZLIPTLSA-N 345.351 0.293 0 1 ECAF COc1ccc(CCCC(=O)O)cc1[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 26991869 MZHWDOHRGUAYNT-SSFHUKSJSA-N 340.372 0.645 0 1 ECAF CC(C)O[P@](=O)(O)COCCN1CNc2c1nc(N)[nH]c2=O 43072438 KJIUXIPTTFNJIF-UHFFFAOYSA-N 333.285 0.126 0 1 ECAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nccc32)[C@H](O)[C@@H]1O 49090064 WUGRULFBIOCDEZ-XKVFNRALSA-N 334.376 0.397 0 1 ECAF CC1=N[C@@]2(CC[C@@H]3CN(S(=O)(=O)CC(C)C)C[C@@H]32)C(=O)N1C 96261423 QJSVSLHNOAJFBW-VNHYZAJKSA-N 327.450 0.943 0 1 ECAF O=C1C=C[C@@]2(CCCC23OCCO3)N1C(=O)CCN1CCOCC1 653692102 FWPFGAMJVCRESW-MRXNPFEDSA-N 336.388 0.300 0 1 ECAF CN1C(=O)c2c(c(C(=O)OCC(=O)O)cc3ccccc23)S1(=O)=O 11536243 JVSWCSAWXMXFMK-UHFFFAOYSA-N 349.320 0.856 0 1 ECAF CS(=O)(=O)N1CCN[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)C1 1857560168 IMCJKPYTKPEWLG-LLVKDONJSA-N 335.788 0.651 0 1 ECAF 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CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CC2)O1 95884796 PVVGJMGUMRPDBS-ZQDZILKHSA-N 340.420 0.059 0 1 ECAF CCCNC(=O)N[C@@H]1C=C[C@@H](CC(=O)NC2CCC2)O[C@H]1CO 95903771 CVIYBSJDLDDDIZ-MJBXVCDLSA-N 325.409 0.439 0 1 ECAF CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95903503 CZQLLRPONMZMJY-SOUVJXGZSA-N 339.436 0.781 0 1 ECAF CCS(=O)(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1 586920186 NRVAIKRYPWMRAC-QMMMGPOBSA-N 333.306 0.534 0 1 ECAF CO[P@](=O)(CC[C@H](N)C(=O)O)Oc1cccc(CC(N)=O)c1 1772589937 AIFZVEQVTWQZEX-KPWVOAKYSA-N 330.277 0.735 0 1 ECAF CN1CCCN(c2nc3nonc3nc2N2CCSCC2)CC1 12442021 YZWHYJVCEAYRFJ-UHFFFAOYSA-N 335.437 0.708 0 1 ECAF CCOC(=O)C[C@@H]1NN=C2N(CCN2c2ccc(OC)cc2)C1=O 28869685 CQDYQUIHRBXWKI-ZDUSSCGKSA-N 332.360 0.540 0 1 ECAF OC[C@H]1O[C@@H](n2ccc3c(Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 45287599 XORVDUMITXNDIQ-YFHUEUNASA-N 341.367 0.634 0 1 ECAF O=C(O)C[C@@H]1C=C[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1 95796852 XUHWVMVHGQOHGP-IHRRRGAJSA-N 326.393 0.138 0 1 ECAF CC(=O)Nc1ccc(S(N)(=O)=O)cc1I 13520138 GCRIGMNGJAFESW-UHFFFAOYSA-N 340.142 0.897 0 1 ECAF CCS(=O)(=O)N1CC(=O)N(CCCc2ccccc2)C[C@H](O)C1 105848776 IOPOXSNILLYELH-HNNXBMFYSA-N 340.445 0.474 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)cc1F 28770591 FFOLVUZLQQMMIP-BFHYXJOUSA-N 336.319 0.541 0 1 ECAF CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCCC3)[C@H](O)[C@H]2O1 2356660997 PLEBRRBUQXDLJZ-QZLJAVCYSA-N 326.437 0.721 0 1 ECAF COCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](C)CN2 82211183 MARCMZDRHOAMHC-LLVKDONJSA-N 346.387 0.961 0 1 ECAF Cn1c(=O)c2c(nc3n2CCCCN3C2CCC(O)CC2)n(C)c1=O 95575477 MZIMPYSWXRNVNK-UHFFFAOYSA-N 347.419 0.337 0 1 ECAF CCS(=O)(=O)N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO 95675249 RUXRIVSLYZEBAJ-IHRRRGAJSA-N 346.449 0.013 0 1 ECAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)CC)O1 95886481 UJPKIUVYSWGSQB-ZQDZILKHSA-N 342.436 0.449 0 1 ECAF C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN(C)S(=O)(=O)c1c[nH]cn1 253920619 HVDSAAYCEAZJEP-GRYCIOLGSA-N 328.438 0.971 0 3 ECAF Cc1nn([C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2CC(C)C)c(C)c1C 618012733 SVYCVZYBWNAKGK-UMVBOHGHSA-N 334.424 0.702 0 1 ECAF CCN(Cc1ccco1)C(=O)[C@@H]1SN[C@@H]2C(=O)N(C)C(=O)N[C@@H]21 618016537 YRMGYOGIACQGEO-GARJFASQSA-N 338.389 0.167 0 1 ECAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](O)[C@@H](O)CO)N1 587833448 NNLQKHQYLIONBI-XOGBDLSESA-N 334.185 0.878 0 1 ECAF O=C(Nc1cccc(F)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cncn2)[C@@H]1O 2356297397 SZGRQIMRHPKKCM-RGDJUOJXSA-N 349.322 0.265 0 1 ECAF CC1=C[C@@]23C(=O)[C@@H](C=C(CO)C[C@]2(O)[C@@H]1O)[C@@H]1C(C)(C)[C@@]1(O)C[C@@H]3C 2356445151 WUWIUEURLHJKBN-MANLULIFSA-N 348.439 0.959 0 1 ECAF C[C@H]1CNc2c(NCc3ccc(O)cc3)c(=O)n(CCN)c(=O)n21 82211104 OFZSRRMSAMRXJG-JTQLQIEISA-N 331.376 0.273 0 1 ECAF Cn1c(=O)c2c(ccn2CC(=O)NCCc2ccccc2)n(C)c1=O 82154839 LQTLNHRMCSZSRL-UHFFFAOYSA-N 340.383 0.398 0 1 ECAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)Cc3cccs3)CO[C@@H]12 25228577 CHDYJNPJOZYPKJ-UNJBNNCHSA-N 340.401 0.688 0 1 ECAF biogenic 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COC1=C2[C@H]3Cc4cc(OC)c(O)cc4[C@@]2(CCN3)C[C@@H](O)[C@@H]1O 14709627 XZBMZMWYKVERLV-OUJAOWMXSA-N 333.384 0.583 0 1 ECAF biogenic CCCc1c(O)ccc2c1O[C@]1(C=C(CO)O[C@H](CO)C1=O)CC2=O 587477258 FHFOJDMVMWYKEE-CRAIPNDOSA-N 348.351 0.885 0 1 ECAF C[C@@]1([C@@H](O)[C@H](O)CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587617947 RRUCODQMCCMZBK-TWLYDYHNSA-N 346.335 0.827 0 1 ECAF Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](CCCCN)C(=O)O)cc1 1655048 DAXFXAQTQMWQRH-LBPRGKRZSA-N 343.405 0.565 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ccncc2)[C@H]1O)c1cccs1 2356343029 KNMXJWBOUFWCGF-VNHYZAJKSA-N 333.413 0.791 0 1 ECAF O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCCC1=O 6802482 JCRROXGXNZDBMP-UHFFFAOYSA-N 348.428 0.649 0 1 ECAF CC(=O)O[C@H](C(=O)O)[C@H](OC(=O)/C=C\c1ccc(O)cc1)C(=O)O 33830085 AILCSCQIQZTQJR-KNUBNCPHSA-N 338.268 0.418 0 1 ECAF biogenic,in-vitro C[C@H](NC[C@H]1NC[C@@H](O)[C@H]1O)C(O)(c1ccccc1)c1ccccc1 40810575 YKDIBSLOOWMSJH-PIKADFDJSA-N 342.439 0.594 0 1 ECAF Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 84596867 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UWQKMPYEPLVKBC-QLJPJBMISA-N 325.361 0.655 0 1 ECAF biogenic COc1ccc([C@H]2SCC(=O)N2NC2=NC(=O)CC(=O)N2)cc1 1651111 PRWMDBCWXZOLIT-CYBMUJFWSA-N 334.357 0.176 0 1 ECAF COCCN1C[C@@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O 2356406881 JZMDHZACAVTGJR-HNNXBMFYSA-N 332.404 0.964 0 1 ECAF COc1ccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)cc1 6520140 DWMGGBXPBFYIBI-UHFFFAOYSA-N 338.385 0.971 0 1 ECAF O=C(NCCN1CCOCC1)[C@H]1CCC(=O)N1Cc1ccc(F)cc1 20725764 OSDFQQCGJCAZRK-MRXNPFEDSA-N 349.406 0.765 0 3 ECAF COC[C@@H]1O[C@H](S(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](OC)[C@@H]1OC 31904777 IWWOBHKWOARBGU-VQJWOFKYSA-N 346.401 0.223 0 1 ECAF Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)O)O[C@@H]2CO)cc1 95675905 GUDXKJZEBVMQGW-IACUBPJLSA-N 341.385 0.433 0 1 ECAF OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)c2nc(CCCc3ccc(F)cc3)cn21 169697555 GTFOIXYCSJUOKQ-KLHDSHLOSA-N 336.363 0.500 0 1 ECAF CC(=O)O[C@@H]1C=C(Br)C(=O)[C@@H](Br)[C@@H]1O 13450108 RARJRIBTQCRKOU-ATRFCDNQSA-N 327.956 0.904 0 1 ECAF biogenic C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccnn1C 618014651 QASOTDVAIUHKSL-GHJWDPDVSA-N 342.403 0.244 0 1 ECAF CN(c1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)S1)C1CC1 299808914 CFKRMLSXNIWSFI-AEJSXWLSSA-N 336.421 0.364 0 1 ECAF Cc1cc2c(cc1O)[C@]1(C[C@H]3C[C@@H](O)[C@@H](C1)N3C)N[C@H](C(=O)O)C2 963467541 FPUZDCBWZFUYEP-ZBCZMYPOSA-N 332.400 0.722 0 1 ECAF Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)C(=O)NCC12CCOCC2 963508454 KKOIXNZHMATWRR-UGSOOPFHSA-N 346.383 0.421 0 1 ECAF C[C@@H]1CCC[C@H](NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)[C@@H]1C 13118792 HVDSAAYCEAZJEP-UTUOFQBUSA-N 328.438 0.971 0 3 ECAF Cc1cc(CNC(=O)C[C@H]2C(=O)NCCN2CC(C)(C)C)nn1C 13594411 KJNHCKXDSHLSKW-AWEZNQCLSA-N 335.452 0.581 0 3 ECAF CS(=O)(=O)N1CCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1 118039218 AGSPYTHTZIURIO-UHFFFAOYSA-N 335.389 0.802 0 1 ECAF CC(=O)O[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)C(C)C 33830188 YFQPDKABPCMKCA-DUUDNCRHSA-N 341.404 0.244 0 1 ECAF biogenic,in-vitro CCCCCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49050400 GOVRORCMTKLBKN-CGEWXTDFSA-N 337.380 0.040 0 1 ECAF O=C(N[C@@H]1CC[C@H](CCNC(=O)C2CC2)O[C@H]1CO)c1ccncc1 95904548 PSJIEAHLYPCLTM-OAGGEKHMSA-N 347.415 0.636 0 1 ECAF N=c1[nH]cc2nc(-c3nccnc3I)nc-2[nH]1 587186382 KHFYXPNDZJZXRC-UHFFFAOYSA-N 339.100 0.779 0 1 ECAF C[C@H](C(=O)N1CCC2(CC1)OCCO2)n1ncn2cccc2c1=O 6799669 YBORPRYAIQZHOP-GFCCVEGCSA-N 332.360 0.423 0 1 ECAF CC(C)NC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN(C)C)nn1 2356298400 AZLNHLQPMVGKDE-NUEKZKHPSA-N 334.468 0.575 0 1 ECAF CC(C)NC(=O)N1CCN2[C@H](C1)CN(S(C)(=O)=O)CC2(C)C 2356303491 WPGPHZHCMWXQSI-GFCCVEGCSA-N 332.470 0.144 0 1 ECAF O=C(NCc1cccnc1)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61926106 CDPXXMVJRWGNQF-RWMBFGLXSA-N 335.385 0.651 0 3 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccncc2)[C@H]1O)c1ccncc1 2356626456 YXJXLSWNJPHILF-HRCADAONSA-N 328.372 0.125 0 1 ECAF CCCCCCN1[C@H](SCC(C)=O)N[C@H]2[C@@H]1C(=O)NC(=O)N2C 618016116 UABIVUHDQKMOAU-LALPHHSUSA-N 342.465 0.954 0 1 ECAF CC(C)N(C(=O)N1C[C@@H](NC(=O)[C@@H](C)N)[C@@H](C(=O)O)C1)C(C)C 13862545 SISRWVCVHHFNAZ-GRYCIOLGSA-N 328.413 0.074 0 1 ECAF C[C@H](CC(=O)NCCc1ccccc1)NC(=O)[C@H](O)C(C)(C)CO 1857609959 NNDFFEDWCKYDNH-CJNGLKHVSA-N 336.432 0.620 0 1 ECAF CCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Cl)c(Cl)n4[C@@H]3C[C@]21O 103301506 KLLLEKAQTJBRKR-SKNMHBRKSA-N 345.186 0.954 0 1 ECAF O=C(CCCO)CCCCCCCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 14861129 QZTNFEXLVDIXEF-BSDSXHPESA-N 345.480 0.893 0 1 ECAF biogenic CCCCn1cc(CO[C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]23)nn1 1857569465 DRIBRQRIGFEZGI-AAVRWANBSA-N 327.381 0.832 0 1 ECAF CC1=C[C@@]23C(=O)[C@@H](C=C(CO)C[C@]2(O)[C@@H]1O)[C@@H]1C(C)(C)[C@@]1(O)C[C@H]3C 2356445150 WUWIUEURLHJKBN-FAERMCNPSA-N 348.439 0.959 0 1 ECAF CC(C)C[C@]12NC(=O)[C@@]3(O)C(=O)C[C@@](Cc4ccccc4)(O[C@H]31)O2 2356790124 FEPIGCHGRQCINI-DZJNRPSUSA-N 331.368 0.917 0 1 ECAF NS(=O)(=O)c1ccc(NNSC(=S)N2CCOCC2)cc1 34717873 LDCGZFUWZKICSB-UHFFFAOYSA-N 348.475 0.516 0 1 ECAF O=C(c1ccnnc1)N1CCN2C[C@H](OCc3ccccn3)C[C@H]2C1 96063795 JWNOOYIQWKJETQ-DLBZAZTESA-N 339.399 0.987 0 1 ECAF CN1CCN(C(=O)C[C@@H]2COC[C@H]3CN(c4ccncn4)C[C@@H]23)CC1 96065268 KDHRJKDRSFVLOG-OAGGEKHMSA-N 345.447 0.340 0 1 ECAF O=C(Cc1cccs1)N[C@H](Cn1cncn1)CP(=O)(O)O 26184459 OAOXCHCWXUMKPH-SECBINFHSA-N 330.306 0.245 0 1 ECAF CCn1c(-c2nonc2N)nc2cncc(CN3CCNCC3)c21 28462294 OXZLPOLYTISTQY-UHFFFAOYSA-N 328.380 0.489 0 1 ECAF in-vitro O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC[C@@H](C1OCCO1)C2 27518370 WWNAPOMUXWPEFB-ZCFIWIBFSA-N 341.341 0.947 0 1 ECAF CCOC(=O)[C@@H]1N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C 27648555 SEZPYNATAKZCHY-MGPQQGTHSA-N 341.452 0.583 0 1 ECAF COC(=O)CO[C@@H]1CO[C@@H]2[C@@H](NC(=O)Nc3ccccc3)CO[C@@H]12 25220562 UIPVKCXWESCGLS-MXYBEHONSA-N 336.344 0.533 0 1 ECAF biogenic O=C(C[C@@H]1CC[C@H]2NC[C@@H](O)COC[C@@H]2O1)NCCc1ccccc1 95886168 QZZLECBEOHRSAG-XDNAFOTISA-N 348.443 0.632 0 1 ECAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)CC)O1 95885825 MIJXMBKMAHTMJX-DGAVXFQQSA-N 328.409 0.059 0 1 ECAF COC1=c2c[n+]3c(cc2=CC[C@@H]1OC)-c1cc2c(cc1CC3)OCO2 238740198 KYMNCKHBFYRWHK-KRWDZBQOSA-N 338.383 0.880 0 1 ECAF CCS(=O)(=O)c1ccc2nc(CCS(=O)(=O)N(C)C)[nH]c2c1 586931965 QSAMFHGZZQIHPS-UHFFFAOYSA-N 345.446 0.790 0 1 ECAF CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)NC2CCCC2)[C@@H]3C1=O 13132218 TXVIDPAREKJLLS-AZAGILFBSA-N 348.399 0.390 0 1 ECAF CC(=O)O[C@]1(C)C[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@H](C)C1 15120851 UFDHNJJHPSGMFX-KJUWYFRYSA-N 339.388 0.727 0 1 ECAF Nc1ncnc2c1ncn2[C@H]1C=C(F)[C@@H](OCP(=O)(O)O)C1 1857537628 SUZMQKTYARQAKY-XPUUQOCRSA-N 329.228 0.727 0 1 ECAF C[C@@H]1O[C@H](OC(=O)c2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@H](O)[C@H]1O 2356769315 BBKPPKNOPCGYQN-GSIZIJFJSA-N 341.747 0.806 0 1 ECAF COc1ccc(/C=c2\[nH]/c(=C/c3ccccc3)c(=O)n(O)c2=O)cc1 169727830 KPHYVZCJPNEPBV-LZTIWXADSA-N 336.347 0.440 0 1 ECAF CCOC(=O)[C@H]1CCCN(c2c(NC[C@@H]3CCCO3)c(=O)c2=O)C1 20377927 WNFLSYVHABSGNS-RYUDHWBXSA-N 336.388 0.653 0 3 ECAF aggregator COCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@](C)(O)C[C@H]2O)OC1=O 2356526767 KSBUVUDANITIFW-HMTTWLPMSA-N 326.345 0.143 0 1 ECAF Cc1cnc(N2CCC(C(N)=O)CC2)nc1N[C@@H]1CCSC1=O 82203461 BYIYGHWOKTXDCR-LLVKDONJSA-N 335.433 0.931 0 1 ECAF COc1ccccc1CNC(=O)C[C@H]1C=C[C@@H](NC(C)=O)[C@H](CO)O1 95907160 ZBSOSSUWVYAVHC-INMHGKMJSA-N 348.399 0.522 0 1 ECAF COCc1ccc2c(N3CCOCC3)nc(-c3cnc(=N)[nH]c3)nn12 474608447 LYWHOAMOBGBXBD-UHFFFAOYSA-N 341.375 0.582 0 1 ECAF O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(I)cnc2[nH]1 586891273 PNSPJRQHVXGTHX-RITPCOANSA-N 349.084 0.041 0 1 ECAF CCOC(=O)[C@H]1Cc2nc3nc(O)nc(O)c3cc2[C@H]1C(=O)OCC 587559994 SHUGFAFMXYQUDS-GZMMTYOYSA-N 347.327 0.818 0 1 ECAF Cc1csc(-c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 13673079 VIRLVQFLVJKFEO-AXTGTSHSSA-N 348.384 0.475 0 1 ECAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)O 1642771 DEDJFQPRIGXGEH-ONGXEEELSA-N 345.396 0.241 0 1 ECAF CCCCCCN1CC2(C1)CN(C(=O)COC)C[C@H]1COCCN12 2356288641 IJVLTLSYTZCBDU-INIZCTEOSA-N 339.480 0.811 0 1 ECAF O=C(NC1CCCC1)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@@H]1O 2356295719 XLYHQNKYOSITRA-XABYNWHXSA-N 349.435 0.508 0 1 ECAF COc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)NC(C)C)[C@H]2O)cc1 2356717451 RQFHBVUMSLKMRH-PMPSAXMXSA-N 337.420 0.621 0 1 ECAF O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)[C@@H]1NCC[C@H]1O 73200506 TXLFFZZEFZBAKZ-ZWNOBZJWSA-N 341.289 0.707 0 1 ECAF C[C@H]1CN(C)C(=O)Cc2ccccc2O[C@@H]1CN(C)S(C)(=O)=O 95661209 IQFPMXOCNQZWQH-SWLSCSKDSA-N 340.445 0.976 0 1 ECAF N=C(N)Nc1nc(-c2cccc(NC3=N[S@](=O)N=C3N)c2)cs1 253690150 QZGGKSUVWHNKCW-HSZRJFAPSA-N 348.417 0.875 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccncc1 618014860 JOYHIRRESFRGTI-RVSPLBMKSA-N 339.399 0.906 0 1 ECAF CC(=O)O[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)C(C)C 33830189 YFQPDKABPCMKCA-ZUFFMMDNSA-N 341.404 0.244 0 1 ECAF biogenic CC(C)=CCCn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1 653742694 UNPNKOPVXJUHFF-UHFFFAOYSA-N 339.225 0.858 0 1 ECAF O=C(O)[C@H](CCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)O 13820155 SPHRAISRZKPIFQ-KBPBESRZSA-N 334.372 0.738 0 1 ECAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@@H]4OC(=O)[C@@](C[C@H]2O)([C@H]31)[C@@H](C)[C@H]4O 1857591107 NLBJQEVXRMWBGH-ONMXQVPUSA-N 328.364 0.971 0 1 ECAF C[C@H]1[C@H](O)[C@H]2OC(=O)[C@]13CC[C@]14C[C@@H](O)[C@H](O1)[C@@](C)(O)C1=C4[C@@H]3[C@@H]2C1 1857600335 CYXBQUCNPPRNAE-BEKOBBMZSA-N 348.395 0.289 0 1 ECAF CC(=O)N[C@H](CCCN1C(=O)c2ccccc2C1=O)c1nnn(C)n1 1031662 UVAFQJPNVOKKIC-CYBMUJFWSA-N 342.359 0.464 0 3 ECAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2ncccc21 115071117 NCFVSAPWWCEXTQ-UHFFFAOYSA-N 341.371 0.133 0 1 ECAF O=C(O)C=Cc1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1 2356443177 CUJWQICOLIMNQR-UHFFFAOYSA-N 340.287 0.148 0 1 ECAF CC[C@H](O)C[C@H](C)[C@H](O)[C@](C)(O)C=CC(=O)N[C@@H](CO)[C@@H](C)CC 2356601101 JNKVLRPMBOJUOI-OZINRZGZSA-N 345.480 0.975 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@@H](CO)[C@@H]2CO)cc1/C=C/Br 5435 QGGAZAZNSOAXMJ-PTFZSRKFSA-N 331.166 0.064 0 1 ECAF CCCCON1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1 102980316 BXVHWILWXPDAIT-QDMKHBRRSA-N 331.365 0.829 0 1 ECAF CN1CCN(C[C@H](O)Cn2cnc3c(-n4cccc4)ncnc32)CC1 26576816 XJFFDXQNOOHTCY-AWEZNQCLSA-N 341.419 0.225 0 1 ECAF CC(C)C(=O)NCCNC[C@H](O)COc1cccc2nsnc12 29217579 KBKLDOSOSYKOQG-NSHDSACASA-N 338.433 0.793 0 1 ECAF Cc1cc(S(N)(=O)=O)c(S(=O)(=O)[C@H](C)C(=O)O)cc1Cl 34799855 PVHJHKPTLMGSMI-ZCFIWIBFSA-N 341.794 0.543 0 1 ECAF CNC(=O)c1cc(C(=O)NC2CC2)cn(C[C@H]2CCCCO2)c1=O 1911586528 WBUAIUWOKBUIJL-CYBMUJFWSA-N 333.388 0.669 0 1 ECAF CCCNC(=O)N[C@@H]1C=C[C@H](CC(=O)NC2CCC2)O[C@@H]1CO 95903776 CVIYBSJDLDDDIZ-MGPQQGTHSA-N 325.409 0.439 0 1 ECAF CO[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@@H](O)[C@@H]1O 95919173 SJVLITUOIFWQGB-DFGXFYAUSA-N 332.352 0.881 0 1 ECAF biogenic,in-vitro COC(=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1OC 587970614 LMZHUVUMFYBLQX-IUCAKERBSA-N 334.284 0.857 0 1 ECAF Cc1c(C(=O)N2CCC(F)(F)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857583187 KZMHWOWAEOKOEU-UHFFFAOYSA-N 348.313 0.998 0 1 ECAF O=P(O)(O)C(O)(CCNCCc1ccccc1)P(=O)(O)O 26739858 QQJDSVWRQXAWEY-UHFFFAOYSA-N 339.221 0.210 0 1 ECAF CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@@H]1O 2356416863 IEEHVMOCTFEUGG-AMVBZWJASA-N 348.390 0.528 0 1 ECAF Cc1ccc([C@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-] 199842675 BHTUUDSDKHJFKW-JOYOIKCWSA-N 332.249 0.967 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1 95676158 MHCXBMBZURQYRG-HZSPNIEDSA-N 327.425 0.615 0 1 ECAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(O)nc(N)nc2[nH]1 587230212 GKKTVMNDMFURJV-BDAKNGLRSA-N 334.380 0.677 0 1 ECAF CCCc1c(O)ccc2c1O[C@](CO)([C@H](O)[C@@H](O)[C@H](C)O)CC2=O 587486205 XESGPDHDGVAPLJ-ZLHYMXRASA-N 340.372 0.144 0 1 ECAF O=P(O)(O)C(O)(Nc1nc2ccccc2s1)P(=O)(O)O 1857649885 ZWUACQIOCMDLPO-UHFFFAOYSA-N 340.190 0.667 0 1 ECAF CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C)C)C(=O)O 5910152 USLVEJAHTBLSIL-RVMXOQNASA-N 327.425 0.576 0 1 ECAF biogenic O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NC(=O)N1CCCC[C@@H]1CCO 169355763 ZNGQIWUQPGTNOB-NAWOPXAZSA-N 340.376 0.338 0 1 ECAF O=C(O)Cc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12 26659770 XMGKNMJESPOXJS-UHFFFAOYSA-N 325.280 0.919 0 1 ECAF O=C([C@@H]1O[C@H](CCN2CCC(CO)CC2)CC[C@H]1O)N1CCCC1 2356810655 AZZGUBQQGNKUFB-GVDBMIGSSA-N 340.464 0.612 0 1 ECAF OC[C@H]1O[C@@H](n2cnc3c(-c4cccs4)ccnc32)[C@H](O)[C@@H]1O 28823946 VMGZYZXLAQQZHK-QGMIFYJMSA-N 333.369 0.771 0 1 ECAF CN1CC(=O)N(C2CCC2)Cc2c(NC3CCNCC3)ncnc21 71995799 SBRRJCSLMGDUHK-UHFFFAOYSA-N 330.436 0.971 0 1 ECAF COC(=O)CO[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccc2)nn1 25413215 RAIFZOVCGIFDKN-HDEZJCGLSA-N 345.355 0.842 0 1 ECAF biogenic COC[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 29570297 DRAXTOPVZLKYAZ-GFCCVEGCSA-N 325.361 0.956 0 1 ECAF O[C@H]1CCN(Cc2nc(C3(O)CCN(C4COC4)CC3)cs2)C1 2356452898 HDLLKEAEWITCTC-ZDUSSCGKSA-N 339.461 0.392 0 1 ECAF CC(=O)O[C@@H]1CC[C@@]2(O)N3CC[C@@]2(c2cc4c(cc2C3)OCO4)[C@@H]1O 2356513449 ZZKVUXHVRNDKPM-PILAGYSTSA-N 347.367 0.647 0 1 ECAF CO[C@@H]1C[C@]23C(=C[C@H]1O)CCN2C(=O)C(=O)c1cc2c(cc13)OCO2 2356602522 CEUNSYOTFGFXNZ-CDHAZOANSA-N 343.335 0.745 0 1 ECAF O=C(COc1ccccc1)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@@H]1O 2356674446 ITVHQBOXPBZMRC-IDCNUPLLSA-N 328.368 0.855 0 1 ECAF OC[C@@H]1O[C@H](n2cnc3c(-c4ccccc4)ncnc32)[C@@H](O)[C@H]1O 40753400 MTNIRTDDXIKWCH-CFMVVWHZSA-N 328.328 0.105 0 1 ECAF CCN1CCN(C)C[C@H](NC(=O)c2cc(Cl)c(N)nc2OC)C1 84462365 NQAOXCXKUPNSLL-JTQLQIEISA-N 341.843 0.692 0 1 ECAF CC(C)NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95907925 BEBDRHVABAQOSM-RRFJBIMHSA-N 339.436 0.781 0 1 ECAF Nc1ncnc2c1ncn2-c1ccc(COCP(=O)(O)O)o1 299827142 YEXVBTGAEBOFCI-UHFFFAOYSA-N 325.221 0.643 0 1 ECAF CO[C@@H]1CN(C(=O)NCC(N)=O)CCC(=O)N(C)c2ccccc21 299852442 SCGKPYNYRCDYAR-CYBMUJFWSA-N 334.376 0.238 0 1 ECAF CNS(=O)(=O)N1CCC(c2nc3cc(OC)ncc3[nH]2)CC1 586955405 HWJFGHFEDMFCHF-UHFFFAOYSA-N 325.394 0.610 0 1 ECAF CS(=O)(=O)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1 586932345 NNNNORIGVAOSCQ-UHFFFAOYSA-N 340.386 0.609 0 1 ECAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccncc2F)[C@@H]1O 2356684415 ORWUHQHPCGXQNI-YXMSTPNBSA-N 334.351 0.541 0 1 ECAF CCS(=O)(=O)N1CCN(c2cc([C@@H]3CCCNC3)ncn2)CC1 39381000 UKMYZYGAFDIEMI-CYBMUJFWSA-N 339.465 0.415 0 1 ECAF COC[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2 96271856 RNTJRFOJSZEGIR-BDAKNGLRSA-N 342.348 0.569 0 1 ECAF COc1cccc(NC(=O)N2CCN3C(=O)[C@H](C)NC(=O)[C@H]3C2)c1 25415210 FRNFTSKYUXBWPR-GXFFZTMASA-N 332.360 0.258 0 1 ECAF biogenic CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1 95678186 AKLLRXAVVXEIMF-ZNMIVQPWSA-N 336.363 0.718 0 1 ECAF CC(C)n1ccnc1CN1CCO[C@](C)(C(=O)N2CCOCC2)C1 299851523 MIXJQNCANGVJSK-KRWDZBQOSA-N 336.436 0.914 0 1 ECAF COC(=O)c1cc2[nH]c([C@@H](N)CCCNC(N)=O)nc2cc1OC 587259128 HDRZNGXJHROGTQ-VIFPVBQESA-N 335.364 0.806 0 1 ECAF C[C@](O)(C(=O)Nc1ccc2c(c1)C(O)=NS2(=O)=O)C(F)(F)F 13760251 JAHFMTBGWSRLAX-JTQLQIEISA-N 338.263 0.945 0 1 ECAF COc1ncnc(Cn2cc(C(=O)NCCO)c3ncccc32)c1C 103248983 HDOPVIVKASMFTG-UHFFFAOYSA-N 341.371 0.914 0 1 ECAF O[C@@H]1[C@H](NC2CCOCC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356297444 ULUFSATXAAXDHO-KSTCHIGDSA-N 329.784 0.331 0 1 ECAF CN(C)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 103269581 VDABXKVHAPGDRV-UHFFFAOYSA-N 343.387 0.568 0 1 ECAF O=C([C@@H]1C[C@H](N2CCN(c3ccccn3)CC2)CN1)N1CCSC1 28889090 ZCPOVWYMUAMOPH-GJZGRUSLSA-N 347.488 0.467 0 1 ECAF COc1ccc([C@H]2SCC(=O)N2CCN2CCNCC2)cc1O 103197052 KBZIJBSYZWNYEN-MRXNPFEDSA-N 337.445 0.880 0 1 ECAF COCCNC(=O)[C@H]1CCC[C@H](NC(=O)C2CC2)CN(C)C(=O)C1 2356302544 YECSVVYYKZFJSQ-KBPBESRZSA-N 339.436 0.292 0 1 ECAF C[C@@H]1CNc2c(NCC3CC3)c(=O)n(CCN3CCCC3=O)c(=O)n21 82211622 SHARFZVGOZZOCA-LLVKDONJSA-N 347.419 0.441 0 1 ECAF CCC(=O)N1C[C@@H](c2ccnc(N3CCCC3)n2)[C@@H](C(=O)NC)C1 299842325 GABBIWIRSGLKQB-OLZOCXBDSA-N 331.420 0.775 0 1 ECAF COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(=O)c1c[nH]c2ccccc12 103271234 JSCKTUHYPQDCDR-CQSZACIVSA-N 340.339 0.974 0 1 ECAF COCc1cn(C[C@@H]2C[C@H](NC(=O)CC(C)(C)C)[C@H](O)[C@@H]2O)nn1 2356315335 OSNPBTHYDYLUIC-FATJJJSSSA-N 340.424 0.087 0 1 ECAF COC(=O)CO[C@@H]1CO[C@H]2[C@@H](n3cc(-c4ccccc4)nn3)CO[C@H]21 2356855184 RAIFZOVCGIFDKN-FSDCSDTHSA-N 345.355 0.842 0 1 ECAF CC[C@H](C)[C@@H](NC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O 6908024 OEXFGWNNKZBBJV-IINYFYTJSA-N 347.371 0.695 0 1 ECAF biogenic O=C(NC[C@@H]1COCc2c(-c3ccncc3)nnn2C1)[C@H]1CCCO1 96069490 CJGCNBWLZBQLIA-SWLSCSKDSA-N 343.387 0.782 0 1 ECAF O=C1CN[C@H](C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)CN1 618013431 PFXYSRUVPWNEBG-LBPRGKRZSA-N 328.199 0.966 0 1 ECAF Cc1ccnc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc12 587219353 KMRWUHQUIQFPPJ-IUCAKERBSA-N 349.347 0.090 0 1 ECAF NS(=O)(=O)Cc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1 586930493 PYMNMYBFEQJBAV-UHFFFAOYSA-N 337.386 0.803 0 1 ECAF C#CCNC(=O)c1cnn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c12 142987862 YMZBHNGKXFYMBZ-UHFFFAOYSA-N 332.323 0.929 0 1 ECAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)NCc1ccco1 169296808 XSXZSXQJGFJKMR-AATNOEDMSA-N 326.352 0.949 0 1 ECAF CC(C)(C)NC[C@@H](O)COc1ccc(NS(C)(=O)=O)c(O)c1 169316863 MHSHFDPQMOACNO-SNVBAGLBSA-N 332.422 0.892 0 1 ECAF O=C(O)COCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12 22111 XGUOQIARSDZLAZ-UHFFFAOYSA-N 329.106 0.580 0 1 ECAF COC(=O)C[C@H](OC)[C@@H]1O[C@H](c2ccccc2)[C@@H](O)[C@H]1OC(C)=O 2356540075 LHWIBJDDRHTINZ-BYHHXJKWSA-N 338.356 0.997 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](CO)[C@H]2CO)cc1/C=C/Br 195379244 QGGAZAZNSOAXMJ-HFVMFMDWSA-N 331.166 0.064 0 1 ECAF O=C(N[C@H]1CC[C@H](CCNC(=O)C2CC2)O[C@@H]1CO)c1ccccn1 95904426 QAGCKDIIXMSCMA-IJEWVQPXSA-N 347.415 0.636 0 3 ECAF COC(=O)c1ccccc1/C(OC)=C1\C(=O)O[C@H](C(C)(C)O)[C@H]1O 13374869 NSSLCNKUPNAQRW-HLXCCUCLSA-N 336.340 0.888 0 1 ECAF CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(OC)cc1 169353663 OTUCHGGGLKIQFI-CHWSQXEVSA-N 333.344 0.538 0 1 ECAF Cc1cc(C)c(S(=O)(=O)O)cc1NC(=O)NC[C@H](N)C(=O)O 205168618 IAIBRMZVEHENAG-QMMMGPOBSA-N 331.350 0.084 0 1 ECAF CC(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2 4917126 HQJUVRGQEPLMLJ-LLVKDONJSA-N 342.373 0.293 0 3 ECAF O=C(NCCN1CCCCC1)NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 28820094 JEZNDGLERISEDL-VOAKCMCISA-N 339.392 0.176 0 1 ECAF CC=C1CC(=O)[C@](C)(O)C(=O)OC[C@@H]2CCN3CC[C@@H](OC1=O)[C@@H]23 2356478591 JTYPFYKDYZAATH-RKCSVJPLSA-N 337.372 0.206 0 1 ECAF O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCCc1ccccc1 95886162 QZZLECBEOHRSAG-FJIDUMEYSA-N 348.443 0.632 0 1 ECAF Cc1cc2c(cc1C)-n1nnnc1[C@H](N1CCCNCC1)C(=O)N2 95598947 IODQRDMHSHHKQG-AWEZNQCLSA-N 327.392 0.568 0 3 ECAF NC(=O)CN1C(=O)CO[C@H]2CN(Cc3c[nH]c4ccccc34)C[C@@H]21 2356286030 JXTYSOJHWFRUNC-GJZGRUSLSA-N 328.372 0.065 0 1 ECAF CC(=O)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5 100686505 WZKKHNQPRSDJFT-GOVQTCTQSA-N 344.411 0.681 0 1 ECAF O[C@@H]1[C@@H](NC2Cc3ccccc3C2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1 2356295061 FMXLUDZZLGVUGM-ILOCAZANSA-N 327.384 0.666 0 1 ECAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3ccnc3)[C@H]2O)c1 2356297603 WPSGMRYCIJTZML-NRKLIOEPSA-N 331.372 0.707 0 1 ECAF C[C@@H]1CCC(=O)[C@H](O)CC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O1 2356586860 QERMLGGCVHACEI-NRWUCQMLSA-N 328.361 0.661 0 1 ECAF N[C@@H](CC[P@@](=O)(O)[C@H](O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)O 199845382 SOUDJAGEISDWBV-KWQFWETISA-N 336.212 0.797 0 1 ECAF CC(=O)N[C@@H](CS[C@@H]1CC(=O)O[C@H]1CCCCC(=O)O)C(=O)O 238768078 NLUKKAJWEQUYID-GARJFASQSA-N 347.389 0.638 0 1 ECAF COc1cccc(CNC(=O)C[C@H]2C=C[C@@H](NC(C)=O)[C@@H](CO)O2)c1 95907362 GOWQLJDIEDIQKP-BRWVUGGUSA-N 348.399 0.522 0 1 ECAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(O)nc(O)nc2[nH]1 586951516 PSEQIVNXCRWAQV-UHFFFAOYSA-N 342.362 0.568 0 1 ECAF CC[C@]1(CC(=O)OC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215496 ARCYDKVTADBTPG-PRXAMGSTSA-N 346.387 0.336 0 1 ECAF COCN1C(=O)[C@@H]2CC(/C=C/C(N)=O)=CN2C(=O)c2ccccc21 1617626 PFZUOFXFXHKZOR-UZYOAWRESA-N 327.340 0.777 0 1 ECAF C[C@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F 28705337 VYPJHZNQKIOKBM-GXFFZTMASA-N 325.359 0.962 0 1 ECAF Cc1cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(F)cc1F 58638767 DMROPYMHNVLDPZ-KKOKHZNYSA-N 340.215 0.544 0 1 ECAF in-vitro CCC[C@@H](C(=O)OC)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1 103187280 UFFFNHXLVMMKAK-JTQLQIEISA-N 346.409 0.703 0 1 ECAF CCC=C(C)[C@H](O)[C@H](C)C(=O)NCC(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)O 2356519624 JNKVBUQSDAHKDQ-QIRZIZBZSA-N 343.420 0.743 0 1 ECAF COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 39346749 CIXFVWODUHVKQG-ILXRZTDVSA-N 338.404 0.541 0 1 ECAF in-vitro CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCCN(C=O)CCCN21 14636526 LAEWGEHSKCMNRG-IKGGRYGDSA-N 337.464 0.905 0 1 ECAF biogenic OCCCC[C@H](O)CCCCCCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 238779088 RESBTRYGXXYJTJ-CWQOZTLDSA-N 347.496 0.685 0 1 ECAF CNC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1 5663004 UJIJNLCIYNLCHJ-HNNXBMFYSA-N 334.420 0.907 0 1 ECAF C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 28771872 QMMRHASQEVCJGR-UBHSHLNASA-N 333.388 0.137 0 1 ECAF in-vitro Nc1cccc2c1cnn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1O 27519188 SVTUYYBDSPYICM-WRWGMCAJSA-N 327.233 0.393 0 1 ECAF COc1ccc(CCc2cc(=O)c3c(o2)C[C@H](O)[C@H](O)[C@@H]3O)cc1O 2356628272 MWNLNZNKNVTZFI-DOPJRALCSA-N 348.351 0.451 0 1 ECAF OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O 45354682 YKACTKXMYNIMHP-UYTYNIKBSA-N 345.351 0.134 0 1 ECAF O=C(O)CCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 25423502 PKSJYLAKDDSBMM-BXUZGUMPSA-N 349.318 0.716 0 1 ECAF biogenic Cc1ccc(Cn2cc(CN3C[C@@H](N(C)C)CS3(=O)=O)nn2)cc1 95604048 DKVRCXVBTGKWCA-MRXNPFEDSA-N 349.460 0.710 0 3 ECAF C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)=NC(=O)N=2 618014995 IERREIZVCPAMAM-LLVKDONJSA-N 345.380 0.636 0 1 ECAF O=C(NCCc1cnc[nH]1)c1cn(CCc2ccc(O)cc2)nn1 653780327 ABRWOQRVRGJCSN-UHFFFAOYSA-N 326.360 0.922 0 1 ECAF O=C(O)c1cc(Br)cc2nc([C@@H](O)[C@H](O)CO)[nH]c12 586891420 QIPHQIRGWTVLPC-APPZFPTMSA-N 331.122 0.410 0 1 ECAF OC[C@H]1O[C@H](n2cnc3c(Nc4ccccc4)nccc32)[C@H](O)[C@@H]1O 48998165 KPNMTRMMPYUFBM-MMTVNHQJSA-N 342.355 0.786 0 1 ECAF COc1ccc(CNc2c3n(c(=O)n(CCN)c2=O)[C@H](C)CN3)cc1 82211093 YVYAAUANYUHEPB-LLVKDONJSA-N 345.403 0.576 0 1 ECAF O=C(C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1nccs1 95904145 FREZUOJKLKZOOV-IJLUTSLNSA-N 339.417 0.906 0 1 ECAF Cc1cc2c(cc1C)-n1nnnc1[C@@H](N1CCCNCC1)C(=O)N2 95598948 IODQRDMHSHHKQG-CQSZACIVSA-N 327.392 0.568 0 3 ECAF NCc1cccc(CNCC(O)CNCc2cccc(CN)c2)c1 33609609 HVRVCYZDRAHSHG-UHFFFAOYSA-N 328.460 0.844 0 1 ECAF NC[C@H]1CCN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1 28374434 VJQNSXZGZQTGMT-SECBINFHSA-N 334.351 0.660 0 1 ECAF COC(=O)[C@]12C(=O)NC[C@H](CN1c1ccc(C(F)(F)F)cc1)N2C 61969186 FJBNSDRKLBKCBL-RISCZKNCSA-N 343.305 0.825 0 3 ECAF COC[C@H]1O[C@H](S(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](OC)[C@@H]1OC 31904778 IWWOBHKWOARBGU-XLWJZTARSA-N 346.401 0.223 0 1 ECAF C[C@H](C(=O)O[C@H]1[C@@H](O)[C@@H]2C[C@H](O)C[C@H]1N2C)[C@H](O)c1ccccc1 36452667 IEXRHVYXLAVMKA-LRPRVFIZSA-N 335.400 0.466 0 1 ECAF CCOC(=O)Cc1nc2nc(N3CCC[C@H](CO)C3)ccc2[nH]c1=O 82231524 CJDGWZJLBXGNLT-NSHDSACASA-N 346.387 0.632 0 1 ECAF Cc1ccc(CCCc2cn3c(n2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3CO)cc1 169697541 FETSBCRHESSCQO-NXOAAHMSSA-N 332.400 0.669 0 1 ECAF CCc1n[n+]([O-])c2cc(OCCCN3CCOCC3)ccc2[n+]1[O-] 28868094 QDKPIEJDCIGLHH-UHFFFAOYSA-N 334.376 0.165 0 1 ECAF CN1C[C@@H](NCc2cnn(C)c2)CCC[C@H](C(=O)NC2CC2)CC1=O 2356302233 PJQJVAVWCPVKJM-HOCLYGCPSA-N 347.463 0.806 0 1 ECAF CC(=O)N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@H]1O5 36221109 WZKKHNQPRSDJFT-WLKGZBLQSA-N 344.411 0.681 0 1 ECAF COCCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)CCN2 82204443 SEQKAMUMXWHFGC-UHFFFAOYSA-N 346.387 0.703 0 1 ECAF CC(=O)O[C@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@@H](O)[C@]2(C)[C@H]1C 139093027 PKTIIRCZPABZBR-RDJQVBLBSA-N 340.372 0.412 0 1 ECAF CN1C(=O)C[C@](CCCNC(=O)/C=C\C(=O)O)(c2ccccc2)C1=O 169316455 OQTFNIOVMFLBBJ-CNZFZVQHSA-N 344.367 0.850 0 1 ECAF Cc1ccc(NS(=O)(=O)C=c2nc(O)n3cccc3c2=O)cc1 1857605714 IKSZWTOODNQRMO-UHFFFAOYSA-N 331.353 0.607 0 1 ECAF O=P(O)(O)C(Nc1ccc(Br)nc1)P(=O)(O)O 29552551 JSSCVYXFDONUCF-UHFFFAOYSA-N 346.998 0.895 0 1 ECAF C[C@H]1C(=O)OCCCn2ccc(c2)COC(=O)[C@](C)(O)[C@]1(C)O 95099424 ZIUHRGJWJBISRY-XZJROXQQSA-N 325.361 0.616 0 1 ECAF biogenic,in-vitro CC(C)C[C@H]1C(=O)N(CC(=O)C(N)=O)C(=O)[C@@H]1c1ccc(O)cc1 473198610 SLBKJCWDQLNTQM-TZMCWYRMSA-N 332.356 0.561 0 1 ECAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(C(=N)N)cc2[nH]1 587202386 DKLWJAPTGJMFAQ-GFCCVEGCSA-N 330.392 0.926 0 1 ECAF OC[C@H](O)[C@H](O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586886771 CBYVHJVVPFCKLT-ONGXEEELSA-N 331.332 0.009 0 1 ECAF C=c1cc2[nH]c(=O)/c(=C\c3ccc(OCC)c(OC)c3)c(=N)n2o1 169690689 GMZHUOPQJYAWGS-FVKVSMBQSA-N 327.340 0.346 0 1 ECAF C[C@H]1[C@@H](O)[C@H]2OC(=O)[C@]13CC[C@]14C[C@@H](O)[C@H](O1)[C@@](C)(O)C1=C4[C@@H]3[C@@H]2C1 1857600337 CYXBQUCNPPRNAE-HBWBVIDCSA-N 348.395 0.289 0 1 ECAF Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](O)O3)c2n1 26737264 ZPPSMSQINSBLGM-RWSFTLGLSA-N 343.343 0.586 0 1 ECAF CO[C@@H]1C(=O)C[C@]2(O)C(=O)c3c(ccc4c3CCC4=O)[C@@]2(C)[C@@H]1O 2356753889 NTYZCXLZYLQXOV-BGTYHANMSA-N 330.336 0.349 0 1 ECAF CO[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1-c1ccc(N(C)C)cc1 2356852071 QMWMISUTZWLBAG-KBXIAJHMSA-N 331.376 0.760 0 1 ECAF CCOc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 36253042 WKRFWFMOIVVSTK-LVEBTZEWSA-N 328.324 0.669 0 1 ECAF C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(=O)ccn(C[C@@H](O)CO)c2n1 84758661 JKMQERGEBIYENN-DMDPSCGWSA-N 348.403 0.684 0 1 ECAF CN1CCN(C(=O)COc2ccc(C3=NNC(=O)CC3)cc2)CC1 49110809 PSWOUFGBJUZWEK-UHFFFAOYSA-N 330.388 0.454 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCN(C)C1CC1 618013305 SFRRHYFCAYZBOA-QEORTHHSSA-N 345.447 0.405 0 1 ECAF CCSc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nsc12 299815398 HQOVFJJHZKZBQH-KBHCAIDQSA-N 329.403 0.352 0 1 ECAF O=C(NC[C@@]1(COc2ccccc2)C[C@H](O)[C@H](O)C1)c1ccno1 2356319857 KQEBZNRCHZLQNT-HALDLXJZSA-N 332.356 0.985 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3Cc4ccccc4C3)[C@H]2O)c1 2356297492 VEJPQWKDYZVGDB-SPOLIRPYSA-N 341.411 0.974 0 1 ECAF OC[C@H]1O[C@H](n2cnc3c(-c4cccs4)ncnc32)[C@@H](O)[C@H]1O 40576585 JJGFWBKSCRSUKK-CLYLFKEESA-N 334.357 0.166 0 1 ECAF O=C(C(=O)N1CCN(CCN2CCOCC2)CC1)c1ccccc1 199243844 DPPYYKACUOZCDF-UHFFFAOYSA-N 331.416 0.346 0 3 ECAF CNS(=O)(=O)N1CCC(c2nc3cnc(Cl)[nH]c-3n2)CC1 586954160 BSILZNIZEIXTJP-UHFFFAOYSA-N 330.801 0.602 0 1 ECAF CC1=C(c2ccc3nc(-c4cnc(N)nc4O)[nH]c3c2)NNC(=O)C1 587253252 FWHLFQKLSSVTOO-UHFFFAOYSA-N 337.343 1.063 0 1 ECAF CC1(C)CN(S(C)(=O)=O)C[C@H]2CN(Cc3ccccn3)CCN21 2356410572 OIKCOHUJTRSCFI-OAHLLOKOSA-N 338.477 0.622 0 1 ECAF O=C(Cc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCOCC1 29047427 AXGKXWFSDDDIHN-HUUCEWRRSA-N 334.372 0.582 0 1 ECAF CC1=CN(CCCC[C@@H](N)C(=O)O)CN1CCCC[C@H](N)C(=O)O 2356855188 RAIPPPZIPKYDFM-KGLIPLIRSA-N 342.440 0.587 0 1 ECAF Cc1ccc(S(=O)(=O)n2cc(Br)c(=O)[nH]c2=O)cc1 141595794 NRJNVUQEXKTTJI-UHFFFAOYSA-N 345.174 0.845 0 1 ECAF CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2ccc(C)nc2c1O 299836558 HEUFAEFAQKENKA-UHFFFAOYSA-N 345.402 0.065 0 1 ECAF O=C(C[C@]12CC[C@@H](O)[C@@]1(C(=O)O)COC2=O)c1cc(O)ccc1O 2356728658 QNPQAWMNRANZDV-UHOFOFEASA-N 336.296 0.440 0 1 ECAF C[C@@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)C1CC1 61930482 AIKCKYWKZLKOEL-ZDUSSCGKSA-N 328.415 0.954 0 3 ECAF CNC[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C 95859761 DOGJCEWMCMFHOH-VNHYZAJKSA-N 339.440 0.022 0 1 ECAF CN(C)Cc1ccc(CSCCNC2=N[S@](=O)N=C2N)s1 253632857 IAZUUTMYKKHCFZ-OAQYLSRUSA-N 345.519 0.981 0 1 ECAF N[C@@]1(C(=O)O)[C@H](OCc2cccc(Cl)c2)[C@H](O)[C@@H]2[C@H]1[C@H]2C(=O)O 1772580124 CNBSEOHDTNDGOV-AFJGUQMISA-N 341.747 0.329 0 1 ECAF COC(=O)[C@H]1CN(C(=O)NC(C)C)CCN1C(=O)c1cccnc1 4270812 JVRNIDUFLQSRMQ-CYBMUJFWSA-N 334.376 0.499 0 1 ECAF biogenic CCOC(=O)C(NC[C@@H](O)COc1ccccc1C)C(=O)OCC 53045219 SFEVIBIFINQGQX-CYBMUJFWSA-N 339.388 0.819 0 1 ECAF CN1CCC(N[C@@H]2CO[C@H](CNC(=O)Nc3ccccc3)[C@@H]2O)CC1 2356647806 HFHGUYITTYZCKE-BRWVUGGUSA-N 348.447 0.620 0 1 ECAF CN(C)C[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@H]2[C@@H]1O 2356668486 RPCYTYXDVVSNPJ-KHQUWSPVSA-N 334.363 0.092 0 1 ECAF CCOc1nc2c(nc1-c1ccccc1)C(N)=NS(=O)(=O)N2C 26971069 LVSHXISHLCCZKJ-UHFFFAOYSA-N 333.373 0.942 0 1 ECAF CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21 5496884 VHDMVHZIKZHWEO-IDTAVKCVSA-N 335.364 0.302 0 1 ECAF biogenic CCCc1cc(N2CCNC(=O)C2)nc2sc(C(N)=O)c(N)c12 45260450 HWLUXUTZKRYIFF-UHFFFAOYSA-N 333.417 0.866 0 1 ECAF NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)O 40564868 VSZVSSYQFUFEQG-GJZGRUSLSA-N 343.383 0.545 0 1 ECAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCC[C@@H]1CCCO1 230508760 FYFOFMGBFMMGHT-UYTYNIKBSA-N 345.480 0.655 0 1 ECAF O=C(NC[C@H]1CCCO1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1 4929864 ZXFVZECTIKXEGL-GFCCVEGCSA-N 342.421 0.106 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3nccs3)[C@H]2O)n1 2356295749 IZEFEQQJBJUQOJ-LFHLZQBKSA-N 336.417 0.772 0 1 ECAF CC(C)C[C@@H](CNC(=O)[C@@H](C)CNC(=O)[C@H](CN)C(C)C)C(=O)O 28711768 CLSOXFNZLYVSLZ-MELADBBJSA-N 343.468 0.833 0 1 ECAF NC(=O)C[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 29326350 KEYNUMBHRBSQDC-MRVPVSSYSA-N 338.161 0.815 0 1 ECAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@H]1O 2356534114 HBLLBWKHWWBADU-RWMBFGLXSA-N 335.395 0.990 0 1 ECAF OC[C@H]1O[C@@H](n2c(Br)nc(Cl)c2Cl)[C@H](O)[C@@H]1O 33505277 WZXKHIXADNGQNQ-WVQVIYPNSA-N 347.980 0.564 0 1 ECAF COc1ccc(S(=O)(=O)NC(=O)[C@@H]2CC[C@@H](C)NC2=O)cc1 618013215 PEDQHWWEYDNSHK-BXKDBHETSA-N 326.374 0.415 0 1 ECAF CCCCC[C@@H]1OC2=C(C(=O)N[C@@]2(COC)OC)[C@H](O)[C@@]1(C)O 473153275 ZRGWBUOLCOAHES-LVLWZLKYSA-N 329.393 0.450 0 1 ECAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4nc(O)nc(O)c4cc3C[C@H]2CN1 587553697 DFJOWZITYPUDSZ-DVYJOKAKSA-N 344.371 0.692 0 1 ECAF CC[C@@]1(CC(=O)OC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963215494 ARCYDKVTADBTPG-NVGCLXPQSA-N 346.387 0.336 0 1 ECAF C[C@@H]1C[C@@H](CC(=O)N2CCC(c3cc(=O)[nH]cn3)CC2)NC(=S)N1 23431295 DMODTWLZQZONAY-PWSUYJOCSA-N 349.460 0.491 0 1 ECAF Cn1ccnc1CN1C[C@@H]2CN(C(=O)C3CCOCC3)CCN2C1=O 2356555050 HGHDDXPMRUDDTL-AWEZNQCLSA-N 347.419 0.295 0 1 ECAF O=C(N[C@@H]1CO[C@@H]2[C@@H](OCc3ccccc3)CO[C@@H]21)N1CCOCC1 2356821639 GDCUYZWHORZJMO-YYIAUSFCSA-N 348.399 0.780 0 1 ECAF O=S(=O)(O)Oc1cc2c(ccn2S(=O)(=O)O)c(Cl)c1O 3640033 JJMPGKDTFRHSIM-UHFFFAOYSA-N 343.722 0.833 0 1 ECAF biogenic O=[n+]1nc(NCCCN2CCOCC2)n(O)c2ccc3c(c21)CCC3 48998447 RPARMPMVSWHTMR-UHFFFAOYSA-N 346.411 0.811 0 1 ECAF CC[C@H]1Cn2c(c(NCc3ccoc3)c(=O)n(CC(=O)OC)c2=O)N1 82207442 OQMFAKWZRNMHJE-NSHDSACASA-N 348.359 0.592 0 1 ECAF COCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](C)CN2 82211193 NOKWYVHIFHACPO-LLVKDONJSA-N 346.387 0.961 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CO)[C@H](O)CO 587613317 YFLOHZAMSXYCRP-JKIFEVAISA-N 332.308 0.438 0 1 ECAF N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)c(O)c1)=N2 2356340050 GIQHIMWSWCCNJG-UHFFFAOYSA-N 330.304 0.609 0 1 ECAF CCc1cn(C[C@@H](NC(=O)Cc2ccccc2)C(=O)O)c(=O)nc1O 2356286177 XVXGJSYECFAJIM-CYBMUJFWSA-N 345.355 0.323 0 1 ECAF CCSc1ncnc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)nsc12 299815400 HQOVFJJHZKZBQH-VITNAHMWSA-N 329.403 0.352 0 1 ECAF N[C@@H](CP(=O)(O)O)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586920834 ZKUWXKVCVYJSQY-NSHDSACASA-N 340.320 0.573 0 1 ECAF CCOc1cc2c(cc1OCC)[C@@H]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1NC2=O 1857568624 NFAYRNNIKOLKQZ-HQUPKQIFSA-N 337.372 0.166 0 1 ECAF COC[C@H]1O[C@@H](S(=O)(=O)c2ccccc2)[C@@H](O)[C@@H](OC)[C@@H]1OC 6009882 IWWOBHKWOARBGU-KHMAMNHCSA-N 346.401 0.223 0 1 ECAF COc1cc2ccc(=O)oc2cc1OC[C@@H](O)CN1CCN(C)CC1 95590517 RNADXUCMIWICAU-AWEZNQCLSA-N 348.399 0.789 0 1 ECAF Cn1c(=O)cnn(CCCN2CCN(c3ccccc3)CC2)c1=O 299823085 DCOBFACBOMVJRP-UHFFFAOYSA-N 329.404 0.154 0 1 ECAF OC[C@@H](O)[C@H](O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586886768 CBYVHJVVPFCKLT-KOLCDFICSA-N 331.332 0.009 0 1 ECAF N[C@@H](CC[P@](=O)(O)[C@H](O)c1cccc([N+](=O)[O-])c1O)C(=O)O 165170236 PQJCIDNUVCXXID-CPCISQLKSA-N 334.221 0.364 0 1 ECAF CO[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@]2(C)OC3(C)C)[C@H](O)[C@@H](O)[C@@H]1O 1857565335 CIMUVLZQOULWRF-GTLFRPPPSA-N 332.393 0.151 0 1 ECAF O=C(NCC1(COc2cnccn2)C[C@@H](O)[C@H](O)C1)C1CCCC1 2356330991 TVJJIEPKROALMW-ZIAGYGMSSA-N 335.404 0.664 0 1 ECAF CCCn1c(=O)c2[nH]c(-c3cc(O)nn3C)nc2n(CCC)c1=O 73315789 QBKBEKACNQYKGJ-UHFFFAOYSA-N 332.364 0.812 0 1 ECAF NCCCNCCCCNCCCNc1ccc(N)c2nonc12 43022597 BHRSZIFJOYQCDA-UHFFFAOYSA-N 335.456 0.915 0 1 ECAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCC1CC1 95677522 UGRHUCUWEJLITN-OAGGEKHMSA-N 345.399 0.412 0 1 ECAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)c1cnccn1 95904361 UJBVPSVPZHOSAF-KCQAQPDRSA-N 348.403 0.031 0 1 ECAF O=C1NC[C@@H]2c3c(cccc31)CCN2CC(=O)N1CC[C@@H]2CNC[C@H]21 261109939 HXMCURNZOSPNHJ-FVQBIDKESA-N 340.427 0.150 0 1 ECAF O=C(c1ccc(O)cc1)N1C[C@H]2OCCN(c3ncccn3)[C@@H]2C1 299842181 KVOYTHLBPHJEII-HUUCEWRRSA-N 326.356 0.912 0 1 ECAF NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356632396 LQNNBBQJVCTIKM-DFBDCSAJSA-N 342.487 0.937 0 1 ECAF C[C@@H](NC[C@H]1NC[C@@H](O)[C@@H]1O)C(O)(c1ccccc1)c1ccccc1 26501028 YKDIBSLOOWMSJH-UTRMSSBJSA-N 342.439 0.594 0 1 ECAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)CC)O1 95885827 MIJXMBKMAHTMJX-XDQVBPFNSA-N 328.409 0.059 0 1 ECAF CC[C@@H](C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@H](O)[C@H](C)O)[C@H]12 238774335 URBUCYRYSVLIOW-OBRUSBNWSA-N 341.404 0.244 0 1 ECAF CN(c1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)S1)C1CC1 27622725 CFKRMLSXNIWSFI-OPRDCNLKSA-N 336.421 0.364 0 1 ECAF O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC[C@H](C1OCCO1)C2 27518369 WWNAPOMUXWPEFB-LURJTMIESA-N 341.341 0.947 0 1 ECAF CC(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)O)[C@H]12 31502679 RKDOFSJTBIDAHX-MVQRFQBOSA-N 341.404 0.244 0 1 ECAF COCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)NC(C)C 95893703 NENQFJIQWWSQSS-VYDXJSESSA-N 347.415 0.926 0 1 ECAF Cn1c(CC(=O)Nc2ccccc2)nc(N2CCOCC2)cc1=O 95576028 UOVQMPIROGSARP-UHFFFAOYSA-N 328.372 0.798 0 1 ECAF Cc1cc2cccc(C)c2cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 95910767 WPJSPXRWMUIWMW-ILOCAZANSA-N 334.368 0.635 0 1 ECAF biogenic,in-vitro Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)N1CCNC(=O)C1 587651793 ZYXUPMKUMPKYGB-UHFFFAOYSA-N 335.385 0.452 0 1 ECAF NC(=O)CCC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)=C(O)O 100388483 JYMIMYHLIOGGRI-NSHDSACASA-N 332.360 0.705 0 1 ECAF endogenous,in-vitro COC(=O)/C=C/c1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 28862605 VGWZZEPHJHSQII-AYLMVEPYSA-N 342.307 0.274 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@H](C)[C@H]3C(=O)CO)C(=O)O1 27421485 BRCLLEJIPUSHOV-RMLVOYDJSA-N 346.383 0.985 0 1 ECAF CN1C(=O)NC(=O)[C@@H]2N[C@H](CNc3ccccc3C(F)(F)F)N[C@H]21 618013422 YJVCLDILZCJJHU-AXFHLTTASA-N 343.309 0.513 0 1 ECAF O=C(c1ccnnc1)N1C[C@H]2OCCN(CCN3CCCC3)[C@@H]2C1 299843594 USZFNHCJPFIJGV-HZPDHXFCSA-N 331.420 0.098 0 1 ECAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cnc(Cl)[nH]c-2n1 586936855 AVAHBTRDDWXVLU-LURJTMIESA-N 341.784 0.731 0 1 ECAF CC(=O)O[C@@H]1C=C2CO[C@H](O)[C@]2(O)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@H]12 2356579723 CUPLMGKGSLIRNY-QYPXNLQLSA-N 326.389 0.741 0 1 ECAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2ccco2)C1 61929699 JPWLJLRLSQZVRF-AWEZNQCLSA-N 328.390 0.988 0 3 ECAF COc1cccc(CNC(=O)C[C@@H]2C=C[C@H](NC(C)=O)[C@@H](CO)O2)c1 95907360 GOWQLJDIEDIQKP-YESZJQIVSA-N 348.399 0.522 0 1 ECAF CN1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@H]21 95884748 QBRAMBAEKSEBJN-FPCVCCKLSA-N 326.437 0.674 0 1 ECAF Cc1c(Oc2nc(N)ns2)cc2c(c1C)[C@@H](CC(=O)O)OB2O 263620333 CXFHZAGALDYYDH-SECBINFHSA-N 335.150 0.763 0 1 ECAF in-vitro CC(C)(C)OC(=O)[C@H](N)CCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587256541 KNGIGXCYUKTDPM-ZCFIWIBFSA-N 326.788 0.972 0 1 ECAF CC[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCCN(C=O)CCCN21 33833227 TYRJPNHABXLXHV-YESZJQIVSA-N 337.464 0.905 0 1 ECAF CC=C1CC[C@](C)(O)C(=O)OC[C@]2(O)CCN3CC[C@@H](OC1=O)[C@H]32 2356696401 XKPFNZCOMPFNPH-OSRSDYAFSA-N 339.388 0.142 0 1 ECAF O=C(O)[C@H]1O[C@H](OCc2cccc3ccccc23)[C@@H](O)[C@H](O)[C@H]1O 2356761311 WPPQYZITRWXIRF-KDEOKCCVSA-N 334.324 0.249 0 1 ECAF CN(Cc1nc2c[nH]c(=N)[nH]c-2n1)S(=O)(=O)c1ccc(F)cc1 587169376 CHBZKFDEZGTIQE-UHFFFAOYSA-N 336.352 0.677 0 1 ECAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(O)nc(O)nc3[nH]2)c1 586936172 NQXJBPCHIVHYRJ-UHFFFAOYSA-N 338.349 0.446 0 1 ECAF COc1ccc([C@@H](c2c(O)n[nH]c2C)C2C(=O)NC(=O)NC2=O)cc1 1857750347 DONLIZRLKQMEPC-NSHDSACASA-N 344.327 0.546 0 1 ECAF CCCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccoc3)C2)C1=O 2356345098 VPNNFHDLSDBSNO-GJZGRUSLSA-N 347.415 0.438 0 1 ECAF CNC(=O)[C@H](c1ccccc1OC)N1CCC[C@H]1C(=O)NCCOC 2356294568 QBVZZMKLCKPBCD-HOCLYGCPSA-N 349.431 0.709 0 1 ECAF Cc1cc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1C(C)C 2356579677 BYVVOSVVQWUCOX-DGADGQDISA-N 328.361 0.003 0 1 ECAF CO[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@H](O)[C@H]1O 14724700 SJVLITUOIFWQGB-CUSZFKRNSA-N 332.352 0.881 0 1 ECAF biogenic CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CC2)O1 95884678 NXJCBYVDQBKUGY-JJXSEGSLSA-N 326.437 0.484 0 1 ECAF COc1cc(C(=O)NCCOC(=O)[C@@H](N)CCSC)ccc1O 96299872 DZVDHDMFNGHVPH-NSHDSACASA-N 342.417 0.754 0 1 ECAF O=C1CC[C@H]2[C@H](CCN2C(=O)[C@@H]2CCCO2)N1CCN1CCCC1 96186306 LSUIHXPBGJKKOR-JYJNAYRXSA-N 335.448 0.853 0 1 ECAF Cc1cc(CNC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)no1 618014044 LVXPQDGSFQQPCS-PVXIVEMSSA-N 343.387 0.807 0 1 ECAF N[C@H](CC[P@](=O)(O)[C@@H](O)c1ccc(OCCO)cc1)C(=O)O 1772638442 SZLONTKCSWELSJ-DGCLKSJQSA-N 333.277 0.121 0 1 ECAF CCOC(=O)c1ccccc1NC(O)=C1C(=O)NC(=S)NC1=O 15952740 DZHWIEGQLORRTB-UHFFFAOYSA-N 335.341 0.576 0 1 ECAF O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(C[C@@H](O)COc4ccccc4)C(=O)[C@@H]13)O2 169309175 WJMFRDZHECKMQO-PBCCLZPWSA-N 345.351 0.293 0 1 ECAF COC(=O)N1CCC[C@H](Oc2nc(-c3ccncn3)cc(=O)n2C)C1 205413838 QUOUIDWVVCHGSA-NSHDSACASA-N 345.359 0.847 0 1 ECAF Cc1ccnc(NC(=O)CC/N=c2/c(N3CCCC3)c(O)c2=O)c1 103535163 CUHCOFNOVXBSMQ-RGEXLXHISA-N 328.372 0.861 0 1 ECAF O[C@@H]1[C@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1 2356527314 CQOPOJYDICHRCB-VEGXAWMVSA-N 330.335 0.471 0 1 ECAF O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)[C@H]1NCC[C@H]1O 73198287 TXLFFZZEFZBAKZ-MFKMUULPSA-N 341.289 0.707 0 1 ECAF CC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C 14951804 TWHNXFZXAMDVAL-IHRRRGAJSA-N 340.468 0.238 0 1 ECAF O=S(=O)(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@H]1O)c1ccccc1 2356300461 WSNYVQIUBVJJQC-OWCLPIDISA-N 340.445 0.625 0 1 ECAF CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(-c5ccccc5)n4[C@@H]3C[C@]21O 103301521 SDMLUQXCOUEXTM-BSXFFOKHSA-N 338.367 0.924 0 1 ECAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@H]1O 2356447311 ZTAQEDXVBPJXFQ-OWYFMNJBSA-N 346.387 0.771 0 1 ECAF COc1cc(C=CC(=O)O)cc(OC)c1OC(=O)[C@@H](O)CC(=O)O 2356786894 SVOZVFTXNDIEBH-VIFPVBQESA-N 340.284 0.543 0 1 ECAF COc1ccc(CCCC(=O)O)cc1[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 253636546 MZHWDOHRGUAYNT-GKSQQYPGSA-N 340.372 0.645 0 1 ECAF COC(=O)CNc1nc(-c2cccc(O)c2)nc(N2CCOCC2)n1 653720443 GOCKKDDTTKYVPB-UHFFFAOYSA-N 345.359 0.666 0 1 ECAF COC(=O)C1([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)CC1 963218791 JFWYFYOCTLHNEW-GVXVVHGQSA-N 344.371 0.162 0 1 ECAF C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)O 1642778 FEKYGMFLLGGTIT-ZJUUUORDSA-N 343.380 0.091 0 1 ECAF CCC(=O)N[C@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO 95907642 PXKHQBILDJSPHW-QLFBSQMISA-N 339.440 0.165 0 1 ECAF O=c1cnc2cnc(N3CCNCC3)nc2n1CCc1ccccc1 4238368 JWTKKIJQUFEDJA-UHFFFAOYSA-N 336.399 0.839 0 1 ECAF Cc1ccc2c(c1)ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O 53684026 HGUDFQQPANTQEU-WUHRBBMRSA-N 344.260 0.073 0 1 ECAF in-vivo C=Cc1cn([C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)nc1N 27994842 NELWQUQCCZMRPB-OXZIKEPQSA-N 337.332 0.249 0 1 ECAF C[C@@H]1CCC[C@@H]2C(=O)N[C@H](Cn3nnn(-c4cccs4)c3=O)N[C@@H]21 618011929 BTUHICWGJQWKTJ-LSCVPOLPSA-N 348.432 0.341 0 1 ECAF COCC(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1 299850943 POXAOWBNLHAUAF-GOSISDBHSA-N 333.432 0.418 0 1 ECAF CCCC(=O)OC[C@@H](CO)OCn1cnc2c(F)nc(N)nc21 5972821 PWZLULHOYWZDFP-MRVPVSSYSA-N 327.316 0.226 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@H]1O)Nc1ccccc1 2356319686 XVXXSCAEQATGNN-KCQAQPDRSA-N 331.376 0.449 0 1 ECAF O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCC1 4076591 VHIKNYNWTQLQAU-UHFFFAOYSA-N 342.334 0.739 0 3 ECAF CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 4517687 JDDUQGRUPLKDNT-RTOGKPCTSA-N 339.421 0.417 0 1 ECAF CC(=O)O[C@@H]1[C@H](O)C(C)=CC[C@]12[C@@H]1[C@H](C)COC(=O)[C@@H]1O[C@]2(C)O 2356335352 YCSRFLMEGDYMGX-CPNMBNBWSA-N 340.372 0.532 0 1 ECAF CN1CCC2=C[C@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@]3(O)[C@@H]21)OCO5 2356570703 SFXPHQQLLAZNSN-UTNFCUCBSA-N 331.324 0.147 0 1 ECAF CCC[C@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356621269 UPCHHGRWVUISAQ-HEIVXVCXSA-N 326.345 0.437 0 1 ECAF CNC(=O)C=CC1=C[C@H]2[C@@H](O)Nc3c(ccc(C)c3O)C(=O)N2C1 2356621946 VMOHRPRQENZZPX-BLLLJJGKSA-N 329.356 0.498 0 1 ECAF NC(=O)CC[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O 49068527 TUCHPOBQTRTDPT-FZMZJTMJSA-N 344.371 0.099 0 1 ECAF COC(=O)[C@@H]1C[C@H](C(=O)Nc2ccccc2C(=O)O)C(=O)N[C@@H]1C 618016727 OQHFJZCWPUDKIF-IEBDPFPHSA-N 334.328 0.637 0 1 ECAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587970289 DYKQOYSHKJPRDG-AYMMMOKOSA-N 326.286 0.308 0 1 ECAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(C(N)=O)c2[nH]1 586938036 IIMKJEQVTDWBLZ-MRVPVSSYSA-N 348.388 0.435 0 1 ECAF COc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1772641156 YTDGCWPJVIDMSG-AKAIJSEGSA-N 337.357 0.266 0 1 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N[C@H](Cc1nc2cc(Cl)ccc2nc1CP(=O)(O)O)C(=O)O 13861291 LWQXTKOFDPMBBN-SSDOTTSWSA-N 345.679 0.915 0 1 ECAF C[C@H]1C(/C=C/C[n+]2ccccc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 3797425 IZTKEHUPFTXTHF-ANPMPUSYSA-O 329.376 0.727 0 1 ECAF C[C@@]12C[C@H]3O[C@@H](O1)[C@H]1[C@@]45C[C@@H](O)C[C@@]6(C)CN7[C@@H](C[C@@]1(C2)[C@@]3(O)[C@H]74)[C@@H]56 2356768966 YPKPQZXUEBRDOE-FYVIXECNSA-N 345.439 0.875 0 1 ECAF C[C@H]1CNc2c(NC(=O)CN)c(=O)n(Cc3ccc(F)cc3)c(=O)n21 82212636 KGRJTCLZHWYRSZ-VIFPVBQESA-N 347.350 0.081 0 1 ECAF O=C(C[C@H]1C=C[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCC1CC1 95677526 UGRHUCUWEJLITN-PMPSAXMXSA-N 345.399 0.412 0 1 ECAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C[C@H](O)[C@H](O)CO 587616671 LRWFHQWXLPAUFM-UAXWRAGISA-N 346.335 0.827 0 1 ECAF Cc1c(C(=O)N2CCN(C)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857580809 ZNCJLTLXPYNVNV-UHFFFAOYSA-N 342.403 0.553 0 1 ECAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)NCCOCCO 2467849 XPTDBEBIFMKTQV-KRWDZBQOSA-N 336.388 0.951 0 1 ECAF O=C1[C@H](O)[C@](O)(c2ccccc2)[C@H]([C@H](O)c2ccccc2)N1CO 2356331544 ZBOURGDYCAQNKG-CVYDXHPNSA-N 329.352 0.129 0 1 ECAF CC(C)(C)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 28523324 QUZCYTPZYQVRBV-QYVSTXNMSA-N 339.421 0.559 0 1 ECAF CC(=O)O[C@@H]1CC(C)=C[C@H](O)[C@H](O)[C@H]2[C@@H](O)O[C@@]13[C@H]2CC3(C)C 2356720440 AEAPRSLZIGMPLR-DAUDIOTPSA-N 326.389 0.740 0 1 ECAF CNC[C@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C 95860615 DOGJCEWMCMFHOH-UMVBOHGHSA-N 339.440 0.022 0 1 ECAF Cc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C(C)C 238783319 BYVVOSVVQWUCOX-IBEHDNSVSA-N 328.361 0.003 0 1 ECAF Nc1nc(O)c2nnn(COCCCCCCP(=O)(O)O)c2n1 96902332 VRXRXKXHEUXMSI-UHFFFAOYSA-N 346.284 0.221 0 1 ECAF CCOC(=O)C(=O)Nc1cc(NC(=O)C(=O)OCC)cc(OC)c1 169316028 MSYRSCPGELIUJV-UHFFFAOYSA-N 338.316 0.698 0 1 ECAF Cn1cnnc1SCC(=O)OCN1C(=O)c2ccccc2C1=O 2490465 UTBVEYSMDFQQKR-UHFFFAOYSA-N 332.341 0.704 0 3 ECAF C[C@@H]1CCN2C[C@@]34C[C@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4 2356374977 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COC(=O)/C=C/c1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 28862607 VGWZZEPHJHSQII-BWNDKRECSA-N 342.307 0.274 0 1 ECAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NCc3cccc(C#N)c3)CO[C@@H]12 25229844 TWYOKCZVTDWRTC-JJXSEGSLSA-N 331.372 0.929 0 1 ECAF biogenic CC(=O)O[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)C 238745663 YFQPDKABPCMKCA-MVQRFQBOSA-N 341.404 0.244 0 1 ECAF CN(C)S(=O)(=O)c1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1 586892695 VHVOLJQXMUWYRW-MRVPVSSYSA-N 327.362 0.191 0 1 ECAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(CO)cc2[nH]1 586937918 HIRDKCYPXAIAAY-VIFPVBQESA-N 335.389 0.828 0 1 ECAF CCOC(=O)[C@H](N)Cc1nc2ccccc2nc1CP(=O)(O)O 13861301 VSJPNNDBEPAQIH-SECBINFHSA-N 339.288 0.740 0 1 ECAF CC1=C[C@@]23C(=O)[C@@H](C=C(CO)C[C@]2(O)[C@@H]1O)[C@@H]1C(C)(C)[C@]1(O)C[C@H]3C 2356445153 WUWIUEURLHJKBN-YHLLBNDGSA-N 348.439 0.959 0 1 ECAF O=C(NN1CC=CCC1)c1cccc(C(=O)NN2CC=CCC2)n1 29569611 WHXLDHLHUGLMLC-UHFFFAOYSA-N 327.388 0.895 0 1 ECAF CC(C)=CCc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356467088 CAHCESMRCVPALB-ALYAQQCSSA-N 340.372 0.080 0 1 ECAF CC(C)=CCc1cc(O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356643465 TZABDPRGZVHMRW-ALYAQQCSSA-N 340.372 0.080 0 1 ECAF Nc1ncnc2c1nc(Br)n2CCOP(=O)(O)O 27898412 FKLZXNUKTHNKLL-UHFFFAOYSA-N 338.058 0.280 0 1 ECAF O=C(CN1CCN(CCO)CC1)[C@](O)(c1ccccc1)C1CCC1 22940309 FWYWNHRZLFAOIX-IBGZPJMESA-N 332.444 0.853 0 1 ECAF CCCCOc1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 34604106 KRANEQWPXTUBEZ-YYIAUSFCSA-N 325.405 0.125 0 1 ECAF OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccc[nH]4)ncnc32)[C@H](O)[C@@H]1O 45318728 BKDFBRPCLKRBOM-QGMIFYJMSA-N 334.307 0.177 0 1 ECAF COc1cccc(OCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 84739292 OIVLVHRRSGXVHP-UHFFFAOYSA-N 330.344 0.558 0 1 ECAF COCCN(C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C)C1CC1 618012431 GOPBIVOJJLDQFP-JDFRZJQESA-N 346.431 0.832 0 1 ECAF C[C@@H]1N[C@@H](c2ncccn2)NC(=O)[C@H]1CC(=O)/N=c1/sccn1C 618012762 YDEMRWKVUHJHEI-YVNXBQDFSA-N 346.416 0.117 0 1 ECAF 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332.356 0.920 0 1 ECAF CC(C)N1C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O 4270730 SAZFJLNXGNHVRZ-ZDUSSCGKSA-N 337.401 0.732 0 1 ECAF biogenic N[C@@H](CCC(=O)O)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O 49111305 BNYVHXDGCKCEGH-FZMZJTMJSA-N 345.355 0.698 0 1 ECAF Cn1cccc1C(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@H]2C1 25208030 XEQZWIYWFPMMQW-OAHLLOKOSA-N 338.367 0.944 0 1 ECAF biogenic O=C1CC[C@H](C(=O)N[C@@H]2CCN(c3ccc(Cl)c(F)c3)C2)NN1 618013648 ZOISOJKZDBQMBH-NOZJJQNGSA-N 340.786 0.957 0 1 ECAF CNS(=O)(=O)c1cc(-c2nc3cc(C(=N)N)ccc3[nH]2)n(C)c1 586947668 ZHGMFOPHFOMLSX-UHFFFAOYSA-N 332.389 0.761 0 1 ECAF O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccccc1F)C(=O)c1cccn12 13781441 OUZICIYDFQJBQJ-QGZVFWFLSA-N 341.298 0.552 0 1 ECAF COCC1(CNS(=O)(=O)c2ccc(Cl)cc2)C[C@H](O)[C@@H](O)C1 2356300897 VBZDZWUIRAVAEC-STQMWFEESA-N 349.836 0.767 0 1 ECAF Cc1nc2cnc(N3CCOCC3)nc2n(C[C@H]2CCCO2)c1=O 4238998 RMPQQCSZNPBIJW-GFCCVEGCSA-N 331.376 0.511 0 1 ECAF CCN(CC)CC/N=C/c1c(O)n(Cc2ccco2)c(=O)[nH]c1=O 6636675 AWDZKABVKRLWAT-LICLKQGHSA-N 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CC(=O)OCC1=C2[C@H](C=C(C)CCC(=O)[C@H](C)[C@@H](O)[C@@H]2O)OC1=O 2356504388 PIUROFZVUKIBMU-MVEWNYDKSA-N 338.356 0.439 0 1 ECAF COc1cc(C=CC(=O)O)cc(OC)c1OC(=O)[C@H](O)CC(=O)O 2356786893 SVOZVFTXNDIEBH-SECBINFHSA-N 340.284 0.543 0 1 ECAF CN1CC[C@@H]2[C@H]1C(=O)NC[C@@H](CCC(=O)NCc1ccccc1)N2C 2356842292 MMTJORKMAOAIAQ-NUJGCVRESA-N 344.459 0.586 0 1 ECAF CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 40423910 MDHYGOBNIUVNHW-GXFFZTMASA-N 335.447 0.775 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N[C@@H]1CCN(C)C1 618013086 FTESCBNOXOWVOU-VLXAULBPSA-N 331.420 0.015 0 1 ECAF CCCSC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 26578093 IVGJMPBYPXLAAV-ZLGIUQBVSA-N 325.394 0.171 0 1 ECAF COC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1C(=O)c1cccnc1 25418357 JVRNIDUFLQSRMQ-ZDUSSCGKSA-N 334.376 0.499 0 1 ECAF biogenic Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(N)ncc2[nH]1 586929788 FZCZJLWOWFWYCB-UHFFFAOYSA-N 333.373 1.075 0 1 ECAF COc1ccc2c(c1)CC[C@@](N)(c1nc3c(O)nc(N)nc3[nH]1)C2 587246284 FRYDIEKRHWJOPT-INIZCTEOSA-N 326.360 0.992 0 1 ECAF Cc1cn([C@@H]2C[C@H](N(O)Cc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O 17218130 IGGPQIKMNQRCLB-ZNMIVQPWSA-N 347.371 0.385 0 1 ECAF COc1cc(O)c(C(N)=O)c2oc(C(=O)NCCN(C)C)c(C)c12 1857650686 YTOXAJCFOPTQFP-UHFFFAOYSA-N 335.360 0.846 0 1 ECAF CO[C@@H]1[C@H](OCc2ccccc2)[C@@H]2CO[C@H](O2)[C@@H]1OS(=O)(=O)O 100995643 CLHDFXZIPQDKGI-RYMFRWLXSA-N 346.357 0.530 0 1 ECAF CO[C@@H](C)[C@@](O)(C(=O)OCc1ccn2c1C(=O)CC2)C(C)(C)O 14637496 UWQKMPYEPLVKBC-MGPLVRAMSA-N 325.361 0.655 0 1 ECAF biogenic C[C@@H](NC[C@@H]1NC[C@@H](O)[C@H]1O)C(O)(c1ccccc1)c1ccccc1 40810578 YKDIBSLOOWMSJH-FDPIWHGQSA-N 342.439 0.594 0 1 ECAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(-c2ccccc2)nn1 25418472 YILAQPQGSPYWJN-UGUYLWEFSA-N 343.387 0.972 0 1 ECAF biogenic O=C(O)C[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1 95794250 FXTXQDXEBZGPOR-MELADBBJSA-N 328.409 0.362 0 1 ECAF COCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CC1 95893327 ZCTFAGBTGMZKPR-ZMSDIMECSA-N 330.384 0.745 0 1 ECAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)N1CCNC(=O)C1)O2 587397375 AIIQPRXCEPQPGM-QGZVFWFLSA-N 331.372 0.650 0 1 ECAF CNS(=O)(=O)NCc1nc2c(C)c(Br)cnc2[nH]1 586942030 GXWQNFMAPICDOP-UHFFFAOYSA-N 334.199 0.583 0 1 ECAF C[C@H](N[C@H](CCc1ccccc1)C(N)=O)C(=O)N1CCC[C@H]1C(=O)O 13599942 YVLVSCYCRVAQAF-CFVMTHIKSA-N 347.415 0.527 0 1 ECAF COc1ccc(CCCc2cn3c(n2)[C@H](O)[C@H](O)[C@@H](O)[C@@H]3CO)cc1 169697546 CEEPDUGFKXBMCP-MWDXBVQZSA-N 348.399 0.369 0 1 ECAF COCC(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@H]1O 2356436643 UUUCKBDOPZBZMM-HIAZDOBYSA-N 334.294 0.441 0 1 ECAF CO[C@@]12CC[C@@](C)(C=C3OC(=O)C(CO)=C3[C@@H](O)C[C@]1(C)O)O2 2356556873 RPERDHKGSZXTRZ-BLQKSXIESA-N 326.345 0.143 0 1 ECAF O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)[C@H]1NCC[C@@H]1O 82152317 TXLFFZZEFZBAKZ-GWCFXTLKSA-N 341.289 0.707 0 1 ECAF Cc1cn(CCOC2(P(=O)(O)O)CCCCC2)c(=O)[nH]c1=O 45357591 JYZKRWZPTQCXOH-UHFFFAOYSA-N 332.293 0.700 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccccn1 618012996 LGHXPUMOLCXWEG-RVSPLBMKSA-N 339.399 0.906 0 1 ECAF CN(C)CCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O 2601921 RTIQWGAXOSVYRF-UHFFFAOYSA-N 344.415 0.186 0 1 ECAF COC(=O)[C@@H]1C(=O)O[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)OC 6404034 WXXYUMGJJMHAMD-UPJWGTAASA-N 338.312 0.880 0 1 ECAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NC(=O)Nc2cccnc2)[C@H]1O 2356294745 DIKQKBDQGYJRNP-FQKPHLNHSA-N 345.359 0.434 0 1 ECAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ncccn2)nn1 114080190 AQIFTEIUPQGAPT-UHFFFAOYSA-N 338.375 0.640 0 1 ECAF CC[C@](C)(O)C[C@H](C)C=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@H](O)[C@H]1O 2356538146 SIGOXNNTEOTCOX-WWDFRBMCSA-N 328.405 0.781 0 1 ECAF Cc1ccc(S(=O)(=O)N2N=Cc3cc(N(C)C)ccc3B2O)cc1 195137261 ABOXWYGZTWMNIP-UHFFFAOYSA-N 343.217 0.787 0 1 ECAF CCCCc1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O 84587011 ATLALIOIRJKBST-APGQMXJTSA-N 336.395 0.787 0 1 ECAF O=C(N[C@H]1CN(c2ncccn2)C[C@H]2CCCO[C@@H]12)c1ccnnc1 299842303 FTHVLATUVIXUKN-QLFBSQMISA-N 340.387 0.680 0 1 ECAF Cc1ncc(C[n+]2cccc(CCOP(=O)(O)O)c2C)c(N)n1 13521890 NEWJDFMMVWTGEX-UHFFFAOYSA-O 339.312 0.663 0 1 ECAF in-vitro,metabolite O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)cc[n+]1[O-] 167825531 QNKHQBHJRYXMPG-UHFFFAOYSA-N 340.383 1.000 0 1 ECAF C[C@@](O)(CC(=O)O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 14824093 QKIROEHWPNQKQZ-DYVFJYSZSA-N 348.355 0.896 0 1 ECAF biogenic CC(C)n1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)CCN2 82213031 SVLPVRAZBWMYHE-UHFFFAOYSA-N 343.387 0.983 0 1 ECAF COCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@@H]2O)OC1=O 238759123 KSBUVUDANITIFW-AUGVXFRZSA-N 326.345 0.143 0 1 ECAF CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)c1cccnc1OC 299850730 JYFXSELNBWYFJU-QGZVFWFLSA-N 341.371 0.758 0 1 ECAF CN(C)S(=O)(=O)c1cccc2nc(C3(O)CCOCC3)[nH]c12 586913188 JJIAQTUDXUMLJL-UHFFFAOYSA-N 325.390 0.811 0 1 ECAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C(=O)C(O)C2=O 587833894 PTUQSLAPACPNKE-DXVDWTIXSA-N 328.137 0.830 0 1 ECAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(O)ncnc2[nH]1 586951654 SZSXXZJORIVECU-UHFFFAOYSA-N 326.363 0.862 0 1 ECAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=CN(C[C@H](N)C(=O)O)CC1=O)O2 587395164 KRMNCVGCTQLJPK-YVEFUNNKSA-N 345.355 0.092 0 1 ECAF COc1ccc(CCCC(=O)O)cc1[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 4632969 MZHWDOHRGUAYNT-VKUSEKQFSA-N 340.372 0.645 0 1 ECAF Cc1cc(C)n(CCNc2nccc(-c3ncnn3C)n2)c(=O)n1 20406868 RUGCVFPWMUKQSS-UHFFFAOYSA-N 326.364 0.558 0 1 ECAF CN1CC(=O)N([C@@H]2CCNC2)Cc2c(NC3CCCC3)ncnc21 71994327 CSQJCXCOQRTCJR-CYBMUJFWSA-N 330.436 0.971 0 1 ECAF CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)NC2CCC2)O[C@@H]1CO 95676372 YUDVUYFJPOOWEQ-MGPQQGTHSA-N 327.425 0.663 0 1 ECAF OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 96901094 UYHKDSGHWIEELI-ZBRFXRBCSA-N 348.351 0.238 0 1 ECAF C[C@H]1CN(C)C(=O)c2cccnc2O[C@@H]1CN(C)S(C)(=O)=O 95662189 VVRWIKIQIGWCPS-CMPLNLGQSA-N 327.406 0.442 0 1 ECAF O=C(c1ccco1)N1CCN(Cc2nnnn2C[C@@H]2CCCO2)CC1 19342137 UTSPVDCQLVWTND-ZDUSSCGKSA-N 346.391 0.403 0 3 ECAF COc1ccc2cc(-c3nc(C(=O)NC(=N)N)c(N)[nH]c3=N)oc2c1 1857595628 SRWPULZHZGLGIJ-UHFFFAOYSA-N 341.331 0.516 0 1 ECAF CCCN1C(=N)NC(=N)NC12CCN(S(=O)(=O)CCC)CC2 1857634719 JWZCMGGBOAVLIX-UHFFFAOYSA-N 330.458 0.293 0 1 ECAF CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2 4917124 HQJUVRGQEPLMLJ-NSHDSACASA-N 342.373 0.293 0 3 ECAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cncn3)[C@@H]2O)c1 2356297252 QSBWHMYNYRSPHK-LJIZCISZSA-N 332.360 0.102 0 1 ECAF CO[P@](=O)(O)OC[C@H]1C=C[C@H](n2cnc3c(N)ncnc32)O1 26660426 PDFRETBSCHHGRG-HTQZYQBOSA-N 327.237 0.626 0 1 ECAF Cn1ccnc1CN[C@@H]1CO[C@@H](CNC(=O)c2ccccc2)[C@@H]1O 2356530129 DRBIXZOHLCFPTA-IJEWVQPXSA-N 330.388 0.068 0 1 ECAF CC1CCN([C@@H]2[C@H](CNC(=O)C3CCCC3)O[C@H](CO)[C@H]2O)CC1 2356837791 LNABOXSYCPZYGC-YLFCFFPRSA-N 340.464 0.514 0 1 ECAF N[C@@H](Cc1ccc(O)cc1)[P@](=O)(O)C[C@H](CC(=O)O)C(=O)O 66166520 UESSIRUCJXFQBC-GXSJLCMTSA-N 331.261 0.665 0 1 ECAF in-vitro CCS[C@@H]1[C@H](SCC)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 45392834 ZPVUFOUZMWZCLA-HJQYOEGKSA-N 332.447 0.670 0 1 ECAF O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCN2)C1CC1 82204882 XVTOLAXWYQKGLO-UHFFFAOYSA-N 344.346 0.971 0 1 ECAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1C(=O)C1CCC1 95878999 RPUZAZFORQFRCD-RKLWJJNISA-N 346.383 0.312 0 3 ECAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)CC)O1 95885828 MIJXMBKMAHTMJX-ZOBORPQBSA-N 328.409 0.059 0 1 ECAF COC1CCN(C(=O)C[C@H]2C(=O)NCCN2CC(C)(C)C)CC1 12301845 NZJVXVYMYJGKFE-AWEZNQCLSA-N 325.453 0.860 0 3 ECAF CN[C@@H]1CCN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2C)C1 1857595142 XVPPUSWYKYTBRC-LLVKDONJSA-N 342.403 0.599 0 1 ECAF CC[C@@H](C(=O)OC)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1 103187275 UGSKIDONMVDYMI-VIFPVBQESA-N 332.382 0.313 0 1 ECAF CS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@H]1O 40743391 HJMZJOPXJWWZSK-JARUQAPTSA-N 337.401 0.288 0 1 ECAF CC(C)N1C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2C1=O 25412616 SAZFJLNXGNHVRZ-CYBMUJFWSA-N 337.401 0.732 0 1 ECAF biogenic Nc1ccccc1C(=O)c1cn(-c2cccc(S(N)(=O)=O)c2)nn1 96270220 BTRLYGRHABVYGM-UHFFFAOYSA-N 343.368 0.728 0 1 ECAF O=C1[C@@H](O)[C@](O)(c2ccccc2)[C@H]([C@@H](O)c2ccccc2)N1CO 95099418 ZBOURGDYCAQNKG-CUSZFKRNSA-N 329.352 0.129 0 1 ECAF biogenic,in-vitro NC(=O)c1cc2c(nc1O)CCc1cc3c(O)nc(O)nc3nc1-2 587553921 IDOSQHYTSSQMNI-UHFFFAOYSA-N 325.284 0.401 0 1 ECAF OC[C@@H](O)[C@@H](O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586886770 CBYVHJVVPFCKLT-MWLCHTKSSA-N 331.332 0.009 0 1 ECAF Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1 13472181 XEECLBAKZIHNPQ-QWHCGFSZSA-N 344.419 0.836 0 1 ECAF CN(C)c1ccccc1CC(O)(P(=O)(O)O)P(=O)(O)O 13673794 KQGJVFBRPZWRAC-UHFFFAOYSA-N 325.194 0.297 0 1 ECAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O 13780049 TXXPTEJSSVMAFL-YNEHKIRRSA-N 326.397 0.331 0 1 ECAF Cn1c(=O)c2c(nc(SC(=S)N3CCCC3)n2C)n(C)c1=O 1857601676 DYZDAMPIXZPUBE-UHFFFAOYSA-N 339.446 0.444 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O)c1ccncc1 2356287263 FYPZSEQUSAFLAZ-JYJNAYRXSA-N 328.372 0.125 0 1 ECAF O=c1[nH]c(=O)n(C/C=C/CCP(=O)(O)O)cc1Br 66103521 UBSZOBUHNRQZAW-OWOJBTEDSA-N 339.082 0.423 0 1 ECAF CC(=O)O[C@@H]1[C@@H]2CCO[C@@H]3OC[C@@](OC(C)=O)([C@@H]32)[C@@H]1OC(C)=O 2356543130 HAFGKVOAGMMHTR-BXLXJSPXSA-N 328.317 0.174 0 1 ECAF C=Cc1cn([C@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)nc1N 27994857 NELWQUQCCZMRPB-OOIBBEASSA-N 337.332 0.249 0 1 ECAF COC(=O)CNc1nc(N)c2c(n1)C(=O)C(c1ccccc1)=[N+]2[O-] 45390731 KHOSJELQXVCRKC-UHFFFAOYSA-N 327.300 0.471 0 1 ECAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CC1 95880557 QNTNSNXWCRFDTI-ZZCKCESHSA-N 345.443 0.748 0 1 ECAF COCC(=O)N[C@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95676814 DVRCOHXMQROJRA-MELADBBJSA-N 328.409 0.060 0 1 ECAF O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1nccs1 95676261 RVRNWRREFDZYAW-GRYCIOLGSA-N 337.401 0.682 0 1 ECAF C[C@H](N)C(=S)N[C@@H](COC(=O)CC1(CN)CCCCC1)C(=O)O 1857746361 IWZKGBAHCFNPCW-QWRGUYRKSA-N 345.465 0.546 0 1 ECAF CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(N)=O)cc1 40898482 IKKKZEAJOGFBOO-LBPRGKRZSA-N 341.433 0.382 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1 95676161 MHCXBMBZURQYRG-MGPQQGTHSA-N 327.425 0.615 0 1 ECAF COc1ccc(CCCC(=O)O)cc1[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 253636548 MZHWDOHRGUAYNT-QLNKUFCHSA-N 340.372 0.645 0 1 ECAF Nc1ncc(-c2ccccc2)nc1C(=O)NCCN1CCOCC1 473100661 JITJHSBSNXYFFC-UHFFFAOYSA-N 327.388 0.788 0 1 ECAF O=C(O)[C@@H](O)[C@H](O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586885941 DQUMKSAQUSXWHY-UWVGGRQHSA-N 345.315 0.101 0 1 ECAF COCCOCCOCCN1CCC[C@H]1COCCOCCOC 6483013 CURMPMNYAZPUAP-KRWDZBQOSA-N 349.468 0.810 0 1 ECAF CC1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1cnc2c(S)nc(N)nc21 105444266 SYHNNAYKEXMXHU-IZCITBFLSA-N 339.377 0.107 0 3 ECAF CO[C@@]12CC[C@@](C)(C=C3OC(=O)C(CO)=C3[C@H](O)C[C@]1(C)O)O2 2356556875 RPERDHKGSZXTRZ-GCUJQHFUSA-N 326.345 0.143 0 1 ECAF O=C(NCC1(COc2cccnc2)C[C@H](O)[C@@H](O)C1)c1cnccn1 2356686335 AJSVKLQWGYIIHE-GJZGRUSLSA-N 344.371 0.182 0 1 ECAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)OC)cs1 82071268 WOLDIMLVEHHUEA-JTQLQIEISA-N 345.446 0.804 0 1 ECAF CCC(CC)CNc1c2n(c(=O)n(CC(=O)OC)c1=O)C[C@H](C)N2 82207076 BOBXLNGZUVVLQA-JTQLQIEISA-N 338.408 0.845 0 1 ECAF Cc1cccc(CN2C[C@H]3COC[C@@H](NS(C)(=O)=O)[C@@H]3C2)n1 299842734 JMFLLHNFBOJVEW-NWANDNLSSA-N 325.434 0.386 0 1 ECAF Cc1cncc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12 587219832 LVZXULCIUDIBEW-IUCAKERBSA-N 349.347 0.090 0 1 ECAF N[C@@H](CCOc1ccc(O)n1-c1cc(O)cc(C(=O)O)c1)C(=O)O 587926152 LKIXDAJTRSDCDV-NSHDSACASA-N 336.300 0.768 0 1 ECAF CC1=C(c2ccc3nc(C[C@H](O)CC(=O)O)[nH]c3c2)NNC(=O)C1 586892774 WAGSNHZBWKKHNT-JTQLQIEISA-N 330.344 0.697 0 1 ECAF CCS(=O)(=O)c1ccc2nc(CCOCCOCCN)[nH]c2c1 587246358 QBDIKDJQPWGEOQ-UHFFFAOYSA-N 341.433 0.891 0 1 ECAF C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)[C@H]1NC[C@H]2CC(=O)N(C)c3cccc1c32 963027332 LOUBNGQHSPQPCY-ABMPMXAESA-N 338.379 0.222 0 1 ECAF CC(C)O[P@](=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21 5963100 XTHDWDARUULOJT-UHFFFAOYSA-N 331.269 0.286 0 1 ECAF CS[C@@]1(Cc2ccccc2)C(=O)N[C@](CO)(SC)C(=O)N1C 14489748 UHSDUNORVAKCRV-CABCVRRESA-N 340.470 0.928 0 1 ECAF biogenic CN(C)S(=O)(=O)N1C[C@@H]2C[C@H](C(=O)Nc3ccccc3)[C@H](C1)O2 1857584628 BTDWKUAXNARDBV-IHRRRGAJSA-N 339.417 0.521 0 1 ECAF NCCCCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1 3594475 VTBSZPIKMDFTRQ-MNOVXSKESA-N 344.393 0.306 0 1 ECAF COc1ccc(-n2c(=O)cnc3cnc(N4CCNCC4)nc32)cc1 4238402 SZSNSGGTFYTMMF-UHFFFAOYSA-N 338.371 0.594 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@H]1O)c1ccc(F)cc1 2356287251 FRUWIPAWBVFJAI-HRCADAONSA-N 338.379 0.452 0 1 ECAF CN(C)Cc1ccc(C(=O)OCn2ncc3c(=O)[nH]cnc32)cc1 26504897 IQVQSCHJZPGVOF-UHFFFAOYSA-N 327.344 0.996 0 1 ECAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)[C@H](C)COC 26655896 YDOLYDNEPLZCPR-MCIONIFRSA-N 345.440 0.496 0 1 ECAF CCCNS(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)NC1=O 28225670 TYAXJJIALDRUSQ-JTQLQIEISA-N 331.781 0.909 0 1 ECAF COCCNC(=O)[C@H]1CCC[C@H](NCC2CC2)CN(C)C(=O)C1 2356301912 HLRKOCABFMOVFS-GJZGRUSLSA-N 325.453 0.766 0 1 ECAF O=C(Nc1ccccc1)[C@H]1O[C@H](CCN2CCNCC2)CC[C@@H]1O 67870578 RYLIVGKAQGQVQX-ULQDDVLXSA-N 333.432 0.829 0 1 ECAF CCCCc1cn([C@H]2C[C@@H]3O[P@@](=O)(O)OC[C@H]3O2)c(=O)[nH]c1=O 34809431 OLFSWUMRPLLZBF-HBNTYKKESA-N 346.276 0.683 0 1 ECAF N[C@H](C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O)[C@H]1CCCN1 49069490 JAWUYDZZAALLAM-KBMXLJTQSA-N 342.399 0.585 0 1 ECAF CNc1ncc(-c2csc(NC(=O)C[C@H]3COCCN3)n2)cn1 299842764 XOWXDMDYALVDGJ-JTQLQIEISA-N 334.405 0.959 0 1 ECAF CCCc1c(O)ccc2c1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)CC2=O 587485240 ULAMTOSTFWHPMC-NISVWCSZSA-N 340.372 0.142 0 1 ECAF NC(=O)/C(=C1/C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1 14962876 GDTUCINIGAXVNH-VAWYXSNFSA-N 332.341 0.010 0 1 ECAF CCC[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356621270 UPCHHGRWVUISAQ-JDPLCVSVSA-N 326.345 0.437 0 1 ECAF CCO[C@@H]1O[C@H](COC(=O)[C@H](C)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 238780878 FLQWBRLRHIJJEN-WICADLGISA-N 340.372 0.177 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NC(=O)C2CCCC2)[C@H]1O)c1ccncc1 2356465107 ZRWNWECIMQZOGJ-QLFBSQMISA-N 333.388 0.246 0 1 ECAF COC(=O)[C@@H](CCO[C@@H]1CCCC[C@@H]1C)NC(=O)[C@@H](N)CC(=O)O 28012076 GJUQDYCOLCOEAB-WUHRBBMRSA-N 344.408 0.432 0 1 ECAF O[C@H]1[C@H](O)CO[C@@H](c2nc(-c3ccc4ccccc4c3)n[nH]2)[C@@H]1O 218578042 JJSUZQIOLALQGD-LXTVHRRPSA-N 327.340 0.779 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 95676918 OYAPENMSDPHQGH-QLFBSQMISA-N 338.379 0.942 0 1 ECAF CCS(=O)(=O)NCCCc1nc2cc3c(cc2[nH]1)OCC(=O)N3 586944704 YEMNEWPUVFTNMO-UHFFFAOYSA-N 338.389 0.766 0 1 ECAF Cn1nccc1CS(=O)(=O)Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 586923733 SWUJJBQLKYDQHB-UHFFFAOYSA-N 346.372 0.993 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@@H](C)N3C(=O)CO)C(=O)O1 3965100 HDMFLVKMZWDAQK-YGRLFVJLSA-N 347.371 0.418 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)C2)cc1/C=C\Br 29551542 KAVDAMFOTJIBCK-AOOBMGMCSA-N 331.166 0.207 0 1 ECAF CCn1ncc(C2=NO[C@H](C(=O)NCCN3CCOCC3)C2)c1C 21780546 KGVCXMBIHCWOCU-HNNXBMFYSA-N 335.408 0.153 0 1 ECAF O=C(Nc1cccc(F)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@@H]1O 2356304397 DOZACJMJIHPMSP-QMIVOQANSA-N 348.334 0.870 0 1 ECAF COC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N([C@@H](CO)C(=O)OC)C1 210507336 GSQBSYFNCZMREY-ZDUSSCGKSA-N 336.300 0.505 0 1 ECAF Nc1nc(N)c2c(ccc3nn(S(=O)(=O)N4CCCC4)cc32)n1 45228270 JPOBQATWGOGNQT-UHFFFAOYSA-N 333.377 0.333 0 1 ECAF O=C(N[C@@H]1CO[C@@H]2[C@@H](OCc3ccccc3)CO[C@H]21)N1CCOCC1 25237338 GDCUYZWHORZJMO-LTIDMASMSA-N 348.399 0.780 0 1 ECAF biogenic C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)([C@H](O)CO)N1 587834031 QGQBEGQTLLWGMK-JVQVWZCXSA-N 334.185 0.663 0 1 ECAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(=N)N)cc2[nH]1 586940016 VWSRZZTWLNOTCZ-MRVPVSSYSA-N 347.404 0.620 0 1 ECAF CNS(=O)(=O)c1ccc(CCc2nc3c[nH]c(=N)[nH]c-3n2)cc1 586946831 QKZJDQIAICJKKE-UHFFFAOYSA-N 332.389 0.410 0 1 ECAF Nc1nc(Cl)c2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2n1 586930628 UHYUICVJLWZOBF-UHFFFAOYSA-N 338.780 1.044 0 1 ECAF Nc1ccc(-c2ccc3nc([C@H](O)[C@@H](O)C(=O)O)[nH]c3c2)cc1N 586891246 PLZNUDICZKPGCJ-ZIAGYGMSSA-N 328.328 0.873 0 1 ECAF Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)cc1 15974332 QMWAITKTZDWPNU-UHFFFAOYSA-N 336.417 0.698 0 3 ECAF COC(=O)[C@@H]1CC(=O)N(C(C)C)[C@H]1c1ccc(S(N)(=O)=O)cc1 1857581906 DBXHVUXNNWVRKI-OCCSQVGLSA-N 340.401 0.805 0 1 ECAF CCS(=O)(=O)NC[C@@]1(COc2cccc(C)n2)C[C@H](O)[C@H](O)C1 2356562424 STSNFSCBFJZZHX-NHAGDIPZSA-N 344.433 0.210 0 1 ECAF COC(=O)c1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 28241854 HCDPJTLXCJRHIT-UHFFFAOYSA-N 328.328 0.424 0 1 ECAF COc1ccc(CN[C@@H]2CO[C@H](CNC(=O)NC(C)C)[C@@H]2O)cc1 2356717449 RQFHBVUMSLKMRH-BZUAXINKSA-N 337.420 0.621 0 1 ECAF CCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 36238090 IVGJMPBYPXLAAV-ZRPKBAQZSA-N 325.394 0.171 0 1 ECAF COc1ccc(-c2nnnn2-c2ccc(S(N)(=O)=O)cc2)cc1 73311324 DQPBHLYJLRSBKW-UHFFFAOYSA-N 331.357 0.985 0 1 ECAF CCCCCC(=O)N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 49068423 RZSREXSSLQKBBS-OUCADQQQSA-N 339.392 0.190 0 1 ECAF COCC(=O)N[C@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2C1 8205883 RLQSQSUSTLEPMP-WCQYABFASA-N 335.335 0.888 0 1 ECAF biogenic O=C1CS[C@H]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)N1c1ccc(Cl)cc1 103178831 DYUVTKQYBKMRNC-QKGWFMCXSA-N 345.804 0.227 0 1 ECAF [O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2ccc3c(c21)CCC3 101965052 MBYAHEOBHXINFX-UHFFFAOYSA-N 345.403 0.125 0 1 ECAF C=Cc1cn([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)nc1N 27994848 NELWQUQCCZMRPB-PHXJWJRJSA-N 337.332 0.249 0 1 ECAF CC(=O)O[C@@H]1CC[C@]2(O)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@]2(C)[C@H]1C 2356519797 PKTIIRCZPABZBR-CQISZZRSSA-N 340.372 0.412 0 1 ECAF C[C@@]1(C[C@@H](NC(=O)c2cc(Br)c[nH]2)C(=O)O)CN=CN1 13398845 FVXSWNCEYOEDFV-BXKDBHETSA-N 343.181 0.741 0 1 ECAF biogenic O=C(O)CCCC(=O)N1CC[C@@H]2NC(=O)N(c3ccccc3)C(=O)[C@H]21 25412390 MKGLFYGZPHKURF-WFASDCNBSA-N 345.355 0.967 0 1 ECAF biogenic N[C@@H](CC[P@](=O)(O)[C@@H](O)c1cc([N+](=O)[O-])ccc1O)C(=O)O 148616898 GBFQHFLUHMIZDO-GZMMTYOYSA-N 334.221 0.364 0 1 ECAF CCc1cc(CC)n([C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2CC(C)C)n1 618013603 VJNWEDQXAHXLSY-SQWLQELKSA-N 348.451 0.902 0 1 ECAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)[C@H]1OC(C)(C)O[C@H]1CO)O2 587407764 IYTBTUPCSVMNER-YXWQFLTLSA-N 337.372 0.784 0 1 ECAF CN1CC2(C1)C(=O)N(Cc1cccc(Cl)c1)C(=O)[C@@H]1C[C@H](O)CN12 2356435024 OJMUYOIXCKDGNA-KBPBESRZSA-N 349.818 0.328 0 1 ECAF CC(=O)Nc1ccccc1OC[C@H](O)CNCCNC(=O)C(C)C 27103395 BGPLLDREENNTCF-CQSZACIVSA-N 337.420 0.747 0 1 ECAF Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCSCC2)o1 55245142 HKXWKWQFLMSMIA-AWEZNQCLSA-N 337.445 0.854 0 1 ECAF CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 27419578 RXLCZMWUICXVBD-UHFFFAOYSA-N 338.314 0.741 0 1 ECAF CCCOc1ccccc1CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 95555331 FUCYGTYCXYDAAF-CYGHRXIMSA-N 339.432 0.167 0 1 ECAF CCCNC(=O)N[C@@H]1CC[C@@H](CC(=O)NC2CCC2)O[C@@H]1CO 95676373 YUDVUYFJPOOWEQ-BFHYXJOUSA-N 327.425 0.663 0 1 ECAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ncc[nH]c-2n1 587227755 VYJJASOZFIPDAV-UHFFFAOYSA-N 340.343 0.847 0 1 ECAF COc1ccc2nc(NC(=O)C3C(=O)NC(=O)NC3=O)sc2c1 1772587601 JWKKOBPIVSVWOC-UHFFFAOYSA-N 334.313 0.226 0 1 ECAF CC(=O)OC1=NN=C2COC(c3ccccc3OC(C)=O)=NN2C1 1635876 MTHHPISJNFAKGM-UHFFFAOYSA-N 330.300 0.894 0 1 ECAF C[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O 4729071 DMLVTGDGDFQDLP-VIFPVBQESA-N 339.373 0.234 0 1 ECAF Nc1cccc2c1cnn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O 40496668 SVTUYYBDSPYICM-IRCOFANPSA-N 327.233 0.393 0 1 ECAF CC(C)=CCn1c(O[C@@H]2CCNC2)nc2c1c(=O)n(C)c(=O)n2C 96916219 HGXDFOUTFNPJIF-LLVKDONJSA-N 333.392 0.141 0 1 ECAF O=C1c2ccc(O)cc2O[C@](CO)([C@@H](O)CO)[C@H]1c1ccc(F)cc1 587358756 XCNRBSFYKDLZCG-XYJFISCASA-N 348.326 0.975 0 1 ECAF CCc1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)C[C@H](O)[C@H](O)[C@]2(C)[C@@H]13 2356555391 SOZHAXONMCJITF-NYYIFNBISA-N 334.368 0.689 0 1 ECAF CC(C)CNc1c2n(c(=O)n(CCN3CCCC3=O)c1=O)[C@H](C)CN2 82211612 HYVBSVDVCWCIOA-GFCCVEGCSA-N 349.435 0.687 0 1 ECAF Cn1cc(CN2C[C@H]3COC[C@@]3(CNC(=O)c3ccco3)C2)cn1 299842047 BYDOYDGSEBLAOE-WMLDXEAASA-N 330.388 0.892 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C[C@H](O)[C@H](O)CO 587616669 LRWFHQWXLPAUFM-OJDYBEQGSA-N 346.335 0.827 0 1 ECAF COC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc2c(c1)OCO2)NC(C)=O 201438223 JNXYAMFIIZRBNJ-SKDRFNHKSA-N 336.344 0.140 0 3 ECAF CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)N3CCC(F)(F)C3)O[C@H]2[C@@H]1O 2356416864 IEEHVMOCTFEUGG-GGUBGCTKSA-N 348.390 0.528 0 1 ECAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)cc1O 114868522 KTBVNKIGMNWKCN-UHFFFAOYSA-N 348.334 0.632 0 1 ECAF O=P(NN1CCOCC1)(NN1CCOCC1)c1ccccc1 64454516 XGSYWNUBSKNAFG-UHFFFAOYSA-N 326.337 0.179 0 1 ECAF CN(c1nnc(S(N)(=O)=O)s1)S(=O)(=O)c1ccccc1 71647670 RWFMYRIQZUYSGN-UHFFFAOYSA-N 334.404 0.011 0 1 ECAF C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(=O)ccn(C[C@H](O)CO)c2n1 84758659 JKMQERGEBIYENN-GMXVVIOVSA-N 348.403 0.684 0 1 ECAF CCCCCCN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1SCC(C)=O 618016119 UABIVUHDQKMOAU-YWPYICTPSA-N 342.465 0.954 0 1 ECAF CN1CCN(S(=O)(=O)c2ccc(-c3ccnc(N)n3)cc2)CC1 101029047 GBUWMONAZDYAFO-UHFFFAOYSA-N 333.417 0.662 0 1 ECAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@@H]1O 2356297234 QJVQXSUPUHNCET-OOCWMUITSA-N 330.772 0.271 0 1 ECAF Cc1c(CCOC(=O)[C@H](N)CCC(=O)O)c(CO)cc2c1C(=O)CC2 2356488514 PHDNTWDRIHMZKO-CQSZACIVSA-N 349.383 0.894 0 1 ECAF CC[C@H](O)C(C)=C[C@H](C)C(=O)NCC(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)O 2356791233 IMRHMSHHXXIIPX-CXOVXGEYSA-N 343.420 0.743 0 1 ECAF CS[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@H]1O 40743389 HJMZJOPXJWWZSK-NJVJYBDUSA-N 337.401 0.288 0 1 ECAF O=C(C[C@H]1CC[C@@H]2NC[C@@H](O)COC[C@H]2O1)NCCc1ccccc1 95886164 QZZLECBEOHRSAG-ZJPYXAASSA-N 348.443 0.632 0 1 ECAF COc1cccc2c3c(cnc12)CCN[C@]31C[C@H](O)[C@@H](CO)O[C@@H]1O 963062520 DSRGELVUIBUURK-BAGBSZHRSA-N 346.383 0.045 0 1 ECAF CC[C@H]1N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@@H]3OC[C@@H]2[C@H]1[C@@H]3O 1772655034 VUCHHGHARFHJBQ-FJVQRCDXSA-N 344.411 0.979 0 1 ECAF C=Cc1cn([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)nc1N 3993554 NELWQUQCCZMRPB-UBPLGANQSA-N 337.332 0.249 0 1 ECAF Cn1cc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)cn1 115626677 ZMCCVQMKEUASOB-LLVKDONJSA-N 326.360 0.930 0 1 ECAF CCCC(CN)(CCC)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O 45245480 OAYLEMHSNXBCMF-LBPRGKRZSA-N 342.488 0.155 0 1 ECAF CC(=O)[C@H](C)S[C@@H]1N[C@H]2[C@H](C(=O)NC(=O)N2C)N1CCC(C)C 618016102 HIWKGCCTBBJVTO-FUTJPDQTSA-N 342.465 0.808 0 1 ECAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cccc(C(N)=O)c2[nH]1 587204713 RPIZXLPUIINPLZ-NSHDSACASA-N 331.376 0.741 0 1 ECAF CC[C@H](O)[C@H]1CC=C[C@@H]2CC(=O)NCCCCN(C=O)CCCN21 14636529 LAEWGEHSKCMNRG-ZACQAIPSSA-N 337.464 0.905 0 1 ECAF biogenic OCCC[C@H](O)CCCCCCCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 2356398115 WBWMANUPDBBHGO-CWQOZTLDSA-N 347.496 0.685 0 1 ECAF CCOC(=O)CCc1nc2nc(N3CCOCC3)ccc2[nH]c1=O 82231535 NYNCOYYYPWKPNL-UHFFFAOYSA-N 332.360 0.650 0 1 ECAF NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1 95908216 MDKMCQYBVAECJP-SOUVJXGZSA-N 328.434 0.363 0 1 ECAF N[C@@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1CO 5809263 MZFCLRQZFOMKPM-YLTSPFDWSA-N 330.182 0.173 0 1 ECAF CCCCC(=O)CCC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O 13356099 YKKFSDKZBGDWDC-NEPJUHHUSA-N 330.381 0.678 0 1 ECAF biogenic CO[C@H]1O[C@H](O[C@@H]2C[C@H]3CC[C@]2(C)OC3(C)C)[C@H](O)[C@@H](O)[C@@H]1O 1857565334 CIMUVLZQOULWRF-FLTBUBGKSA-N 332.393 0.151 0 1 ECAF CNC(=O)[C@H](Cc1ccccc1)N1CCC[C@H]1C(=O)NCCN(C)C 2356326283 WGDQFBPZVNXXDG-IRXDYDNUSA-N 346.475 0.486 0 1 ECAF Nc1cccc2c1cnn2[C@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H]1O 58508355 SVTUYYBDSPYICM-KXNHARMFSA-N 327.233 0.393 0 1 ECAF COCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC(C)CC2)C1 20533061 MRJODNIQTIXAJV-CQSZACIVSA-N 347.481 0.438 0 1 ECAF Nc1nc(N)c2c(n1)NC(=O)[C@H](CNc1ccc(C(=O)O)cc1)C2 27108531 HMJDMMBMQBFYEC-QMMMGPOBSA-N 328.332 0.562 0 1 ECAF COCC(=O)N[C@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2C1 3840283 RLQSQSUSTLEPMP-AAEUAGOBSA-N 335.335 0.888 0 1 ECAF biogenic COCCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)CCN2 82204441 OAOCXHXBIYVVIZ-UHFFFAOYSA-N 334.351 0.833 0 1 ECAF COn1c(O)nc2cc(C(F)(F)F)c(-n3cnnc3)cc2c1=O 84759467 JPTYXJZLKLRMNT-UHFFFAOYSA-N 327.222 0.760 0 1 ECAF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2 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CCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(P(=O)(O)O)C[C@H]1NC(=N)N 653866665 ZJJHFLKRXOBYMQ-UPJWGTAASA-N 346.368 0.860 0 1 ECAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](O)[C@H](O)CO)N1 587828471 NNLQKHQYLIONBI-YRWCUGRBSA-N 334.185 0.878 0 1 ECAF CCn1cc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cn1 963221475 OAMBQJORWMPDOZ-KCQAQPDRSA-N 340.387 0.473 0 1 ECAF N=C(N)c1ccc2[nH]c(C(=O)NCCCC(=O)NCC(=O)O)cc2c1 13764918 WIUCJEYKKYADDC-UHFFFAOYSA-N 345.359 0.163 0 1 ECAF COC(=O)[C@H]1CCN(C(=O)c2ccc3oc(CN)cc(=O)c3c2)C1 1857604755 IHLOAHIBRVDJHW-NSHDSACASA-N 330.340 0.887 0 1 ECAF CN1C=CCC(C(=O)Nc2ccn([C@H]3CC[C@@H](CO)O3)c(=O)n2)=C1 100049346 VFSRFXPOXAAIPJ-GXTWGEPZSA-N 332.360 0.585 0 1 ECAF CC(=O)NCCSC1=C(C(=O)O)N2C(=O)C(=C(C)CO)[C@@H]2C1 2356732296 LMNYTJVKEXWAEE-VIFPVBQESA-N 326.374 0.075 0 1 ECAF COc1ccc(C=CN2C(=O)N[C@@H](CCCNC(=N)N)C2=O)cc1 2356804220 XSLHDZQOMOVLGM-ZDUSSCGKSA-N 331.376 0.850 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@]1(O)[C@H](O)CO[C@@H]1O2 238767815 YOQNBLIVOLYMNJ-FDOKIQAASA-N 346.291 0.228 0 1 ECAF Cn1cc(CN2C[C@H]3COC[C@H](C(=O)N4CCCCO4)[C@@H]3C2)cn1 299843144 MYMUJLULUNSYQD-XHSDSOJGSA-N 334.420 0.669 0 1 ECAF O=C(O)[C@@H](O)[C@H](O)c1nc2c(Cl)c(Br)cnc2[nH]1 586891830 QOEOIJPPJAHODA-WDSKDSINSA-N 336.529 0.853 0 1 ECAF N[C@H](CC[P@](=O)(O)[C@H](O)c1ccc(/C=C/C(=O)O)cc1)C(=O)O 1772593525 QKKOTCXCHRJFNS-RPIHDNISSA-N 343.272 0.848 0 1 ECAF CO[C@@H]1O[C@@H](COc2nc(N)nc3[nH]cnc23)[C@@H]2OC(C)(C)O[C@H]21 13475158 FPLJRJIYPOHRBH-FNQQPIMXSA-N 337.336 0.205 0 1 ECAF COc1ccc(NC2=N[C@@H]3NN=C(N)[C@H]3C3=C2CN(C)CC3)cc1 169313721 DLOHSGDSFPUNHM-RHSMWYFYSA-N 326.404 0.969 0 1 ECAF CCc1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]13 2356333937 XTSZEJIKAFLTOT-YKSQLPNSSA-N 334.368 0.689 0 1 ECAF Cc1cn([C@H]2C=C[C@H](COC(=O)C3=CN(C)C=CC3)O2)c(=O)[nH]c1=O 100050309 FDGMLYWKDUYVBL-ZIAGYGMSSA-N 345.355 0.575 0 1 ECAF CCOC(=O)[C@@H]1CCCN(C(=O)C(=O)[C@]2(OC)CCCCO2)C1 26946497 LCIREBBOZGXFTP-WBMJQRKESA-N 327.377 0.900 0 1 ECAF CC[C@H](C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O 84587019 FXRWSLYYMVPZDH-LYQLTBSPSA-N 336.395 0.957 0 1 ECAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccncc2)O1 95886066 QVUYLYKCJTWWHI-HZMVEIRTSA-N 349.431 0.327 0 1 ECAF CCN(C)[C@H]1CN(Cc2cn(Cc3ccccc3)nn2)S(=O)(=O)C1 96021001 IPIXHUGXGVVRSU-INIZCTEOSA-N 349.460 0.792 0 3 ECAF Cc1cc(CNC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)no1 618014045 LVXPQDGSFQQPCS-RBOXIYTFSA-N 343.387 0.807 0 1 ECAF CC(=O)O[C@H]1C/C(C)=C/[C@@H](O)[C@H](O)[C@H]2[C@H](O)O[C@]13[C@@H]2CC3(C)C 473090718 AEAPRSLZIGMPLR-MXVGQFIFSA-N 326.389 0.740 0 1 ECAF COCCNC(=O)c1cnc(Oc2ccc3c(c2C)B(O)OC3)cn1 1772650826 HGNHPBHGXGRHLJ-UHFFFAOYSA-N 343.148 0.171 0 1 ECAF Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NN)Oc3ccccc32)cc1 101895103 JFJWKSPJSGSGKG-OAHLLOKOSA-N 347.396 0.941 0 1 ECAF CCCCNS(=O)(=O)n1nc(C(=O)O)c2c1-c1cn[nH]c1CC2 28131428 PKUYORQADWTLFZ-UHFFFAOYSA-N 339.377 0.553 0 1 ECAF CN(C)CCN(C)[C@@H]1CN(Cc2ccc(F)cc2)S(=O)(=O)C1 72136275 IWPNSAKCNBKSHP-OAHLLOKOSA-N 329.441 0.833 0 3 ECAF N#CNCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72175583 OYLAMALLSHUCLX-AWEZNQCLSA-N 328.328 0.504 0 1 ECAF N=C(N)c1cccc(S(=O)(=O)NCC(=O)Nc2ccccc2)c1 95564876 PWLGFVFUTFTCBQ-UHFFFAOYSA-N 332.385 0.888 0 1 ECAF Cn1cc(CN2CC[C@@H](NS(C)(=O)=O)[C@@H]2Cc2cccnc2)cn1 96070042 VIGDZDGSCXCBIX-CVEARBPZSA-N 349.460 0.550 0 1 ECAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cnncc2[nH]1 587227269 KBGKUNFJJSCKFK-UHFFFAOYSA-N 340.343 0.896 0 1 ECAF O=C(O)C[C@@H](C(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O 13536428 LRJBKCVWTWKWRX-ZWNOBZJWSA-N 338.268 0.577 0 1 ECAF biogenic NC(=O)NC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(Cl)cc1 1629255 WIISTQJPVANFEE-SECBINFHSA-N 345.764 0.215 0 1 ECAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(-c3ccco3)ncnc21 33816086 XRODFOQQRZXDFK-WZZPKWGDSA-N 332.316 0.088 0 1 ECAF C/C=C1/C[C@]2(CO)O[C@]2(C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 196571379 NOQVBHHOUTTZGE-ZNQQCKOTSA-N 349.383 0.326 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CC2CC2)O1 95884680 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CC(=O)N1CCN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)C1 209707775 GCUPJHFTHICOMX-QGZVFWFLSA-N 331.416 0.096 0 1 ECAF C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4C[C@@H]5C[C@H]5C4)nc32)[C@H](O)[C@@H]1O 101724222 KHZHERABNDMDHB-WZRIINDJSA-N 347.375 0.225 0 1 ECAF Cc1ccnc(OC[C@]23COC[C@H]2CN(C(=O)c2ncccn2)C3)n1 96111023 PWOWVMWOHLKHFQ-DYVFJYSZSA-N 341.371 0.743 0 1 ECAF CN(C)CCn1c2ccccc2n2c(=O)cc(N3CCNCC3)nc12 95591907 VIHVQYHIEORKKX-UHFFFAOYSA-N 340.431 0.620 0 1 ECAF CNC(=O)[C@H]1C[C@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@@H]2N1C 299842910 KCMKBTINNAQJOW-CFVMTHIKSA-N 337.445 0.434 0 1 ECAF CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc2ccccc2c1 26992970 QKMSGRRTZKSWCS-ZBRFXRBCSA-N 347.367 0.162 0 1 ECAF COCCO[C@H]1CCC[C@H]2C1=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21 26163613 UKUFAGGTYPMNSX-VFZGUZRASA-N 325.361 0.378 0 1 ECAF COC(=O)[C@@H]1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 45255227 OQVOEJQVDHUNIR-SNVBAGLBSA-N 339.359 0.768 0 1 ECAF COC(=O)Cn1c(=O)c(NCc2ccsc2)c2n(c1=O)CCN2 82204480 HIHGQZCCKFECPB-UHFFFAOYSA-N 336.373 0.282 0 1 ECAF COC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2C(=O)C1CCC1 95879143 MXDUYGCXWSAZAM-DDUYRFODSA-N 346.383 0.312 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCCN(C)C1CC1 618013299 SFRRHYFCAYZBOA-DXCKQFNASA-N 345.447 0.405 0 1 ECAF C[C@@H](F)[C@@H](N)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587123957 LQGSDLVUCRTYFK-NOZJJQNGSA-N 342.396 0.942 0 1 ECAF COC(=O)CC[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)OC 1857747203 WQQBTNYLUGEZRL-ZDUSSCGKSA-N 346.339 0.962 0 1 ECAF Cn1cc(CN2CCN3C(=O)N(Cc4ccccn4)C[C@@H]3C2)cn1 2356298674 SERMLVRLYQBLCN-INIZCTEOSA-N 326.404 0.937 0 1 ECAF CN1CCC(N[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@@H]2O)CC1 2356287860 QVLJHRLMZVOVTM-BRWVUGGUSA-N 333.432 0.229 0 1 ECAF COC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@H]2SC1 29403143 YIDPPHKVWPAHKF-SWLSCSKDSA-N 348.380 0.572 0 1 ECAF CC[C@](C)(O)C[C@H](C)C=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@H](O)[C@@H]1O 2356538144 SIGOXNNTEOTCOX-UCFCMAHESA-N 328.405 0.781 0 1 ECAF CO[C@@]1(C(C)C)NC(=O)[C@@](O)(Cc2c[nH]c3ccccc23)NC1=O 13430476 CZKPEZCMZQJQAP-DLBZAZTESA-N 331.372 0.644 0 1 ECAF biogenic CCCNC(=O)N[C@H]1CC[C@H](CC(=O)NC2CCC2)O[C@H]1CO 95676374 YUDVUYFJPOOWEQ-RDBSUJKOSA-N 327.425 0.663 0 1 ECAF CNC(=O)[C@H]1C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2N1C 299843562 UDFPLFMEYNZMNP-CFVMTHIKSA-N 337.445 0.434 0 1 ECAF OC[C@@H](O)[C@@H](O)c1nc2ccc(I)cc2[nH]1 586890950 PUAUCDBFSWYXLH-RKDXNWHRSA-N 334.113 0.554 0 1 ECAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](C3=CCCOC3)N2C(=O)[C@@H]2CCCN12 963203048 JPKAWCIMIQDHOX-YDHLFZDLSA-N 328.372 0.555 0 1 ECAF O=C(NCc1ccccc1)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 19837512 ZUFIOGOPFYYHEB-QGZVFWFLSA-N 345.443 0.874 0 3 ECAF [O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)CCC3 101965682 TUEHXQSNBLKKBH-UHFFFAOYSA-N 345.403 0.125 0 1 ECAF COc1ccccc1N1CCN(CNC(=O)c2cnccn2)CC1 28572324 DGPWAAIPKTVDAN-UHFFFAOYSA-N 327.388 0.995 0 1 ECAF CC[C@H](C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@H](O)[C@H](C)O)[C@@H]12 2356631974 URBUCYRYSVLIOW-ZYDPBQMLSA-N 341.404 0.244 0 1 ECAF CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 95678193 AKLLRXAVVXEIMF-RRFJBIMHSA-N 336.363 0.718 0 1 ECAF CN1CCC(NC(=O)[C@H]2CC[C@@H]3[C@@H](CCN3c3ncccn3)O2)CC1 96041084 DFWFDRQTCYRGAH-BZUAXINKSA-N 345.447 0.813 0 1 ECAF O=C(O)[C@H](O)[C@@H](O)c1nc2cccc(I)c2[nH]1 586885393 CDJPYYVQUKXSTI-HTQZYQBOSA-N 348.096 0.646 0 1 ECAF C[C@H]1C(=O)[C@@]2(C=CN1CCO)NCCc1ccc(C(=O)N(C)C)cc12 962925429 MRBULCFGLONXDU-DJJJIMSYSA-N 343.427 0.509 0 1 ECAF CCc1csc(CNC(=O)c2ccc(N3CCNC(=O)C3)nc2)n1 19781758 IFTXFJZPYMQWFO-UHFFFAOYSA-N 345.428 0.967 0 1 ECAF CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@@H]2SC1 7996915 RDLPVSKMFDYCOR-RWSFTLGLSA-N 349.412 0.349 0 1 ECAF CCc1cc(=O)oc2cc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12 29405570 AJPYMAXBUCUFLQ-CAPXZKIUSA-N 338.381 0.890 0 1 ECAF Cn1c(=O)[nH]c2cc(C(=O)NCCN3CCCCC3)ccc2c1=O 28641483 DWGFHYJCLFQFTA-UHFFFAOYSA-N 330.388 0.443 0 1 ECAF CC(=O)Nc1ccccc1-c1cn(CC(=O)N2CCOCC2)nn1 95784864 KKFSMSIXTBMTIX-UHFFFAOYSA-N 329.360 0.762 0 1 ECAF CNC(=O)[C@H]1CNCCN1C(=O)c1ccc(C(F)(F)F)nc1C 299843851 ZPRIZOQXEAZMMU-SNVBAGLBSA-N 330.310 0.569 0 1 ECAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(O)nc(O)nc2[nH]1 586946047 QIUGPYPNFWDYKZ-UHFFFAOYSA-N 339.333 0.382 0 1 ECAF CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC[C@H](O)C3)cc21 169290140 BDPYBHCUMQSWPU-VIFPVBQESA-N 335.335 0.973 0 1 ECAF Nc1nc(N2CCCC2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)S3)c2n1 3801412 STEDNUCJLVJHEM-IVZWLZJFSA-N 336.421 0.366 0 1 ECAF O[C@@H]1[C@H](NCc2cncnc2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356301410 GKCJPHAHVXWJRL-RGDJUOJXSA-N 337.767 0.142 0 1 ECAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccs2)[nH]c1=O 34987852 NTRVQZIMCYITJZ-AJDRMPRJSA-N 342.424 0.803 0 1 ECAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)OC)cs1 82071269 WOLDIMLVEHHUEA-SNVBAGLBSA-N 345.446 0.804 0 1 ECAF Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CNC4)cn1 148089589 ULPFIDCESLVHCU-UHFFFAOYSA-N 338.375 0.208 0 1 ECAF CN(C)C(=O)C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1 95678188 AKLLRXAVVXEIMF-KFWWJZLASA-N 336.363 0.718 0 1 ECAF CCS(=O)(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587970508 IWKIXIMBTWIJTB-JGPRNRPPSA-N 338.341 0.855 0 1 ECAF O=C(O)[C@H](O)[C@@H](O)c1nc2cc(I)cnc2[nH]1 586891272 PNSPJRQHVXGTHX-PHDIDXHHSA-N 349.084 0.041 0 1 ECAF CC(=O)O[C@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O 14720693 AILCSCQIQZTQJR-KVOPJGFESA-N 338.268 0.418 0 1 ECAF endogenous,in-man Nc1ccnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857565657 GJXFBHMOTGKQSU-DSPGLSBSSA-N 347.396 0.959 0 1 ECAF CCc1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)C[C@H](O)[C@H](O)[C@]2(C)[C@H]13 2356555389 SOZHAXONMCJITF-MMAAOJBDSA-N 334.368 0.689 0 1 ECAF COc1cc(C[C@H]2SC(=O)NC2=O)ccc1OS(C)(=O)=O 1911580128 INKDKNUAKBLYLU-SNVBAGLBSA-N 331.371 0.928 0 1 ECAF C[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)C(O)(c1ccccc1)c1ccccc1 85562771 YKDIBSLOOWMSJH-KLIQENQMSA-N 342.439 0.594 0 1 ECAF CC(=O)OC[C@]1(OC(C)=O)OC[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21 238753777 OQHXBOSJZXHGGI-KYEXWDHISA-N 346.332 0.291 0 1 ECAF COc1cccc(OC)c1C(=O)N1CC(=O)N(C2CCC2)C[C@@H](O)C1 299852303 QCATVZBNHDOUNH-ZDUSSCGKSA-N 348.399 0.902 0 1 ECAF COCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O 5542214 ZPNGEZVLRVKUJQ-NEPJUHHUSA-N 345.440 0.932 0 1 ECAF N[C@H](Cc1nc2ccc(Cl)cc2n1CP(=O)(O)O)C(=O)O 1534022 UMEDZDZHWRVHJN-SSDOTTSWSA-N 333.668 0.779 0 1 ECAF O=C(Nc1cccnc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@H]1O 2356296592 MQLOJNUZQIYOKI-DGTMBMJNSA-N 331.332 0.126 0 1 ECAF OCCC[C@H](O)CCCCCCCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 2356398118 WBWMANUPDBBHGO-MDMSPXHWSA-N 347.496 0.685 0 1 ECAF Cc1c(CSC2=C(C(=O)O)N3C(=O)[C@H]([C@H](C)O)[C@@H]3C2)ccc[n+]1C 27656149 GRLNVRBJDSRJNG-VHRBIJSZSA-O 349.432 0.960 0 1 ECAF O=S(=O)(N1CCOCC1)N1CCc2[nH]nc(-c3ccco3)c2C1 23506707 WKYRCFWNTGONMX-UHFFFAOYSA-N 338.389 0.605 0 1 ECAF Nc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)C2)cc1/C=C/Br 27630361 DAPGMYFQCZAFGS-JEXNEWIZSA-N 330.182 0.495 0 1 ECAF CC(C)Cc1ncc2c(n1)CN(c1cc(NCCO)nc(N)n1)C2 67641821 FTMDMFHPPNRSMN-UHFFFAOYSA-N 329.408 0.972 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NC(=O)C2CCCC2)[C@@H]1O)c1ccncc1 2356465106 ZRWNWECIMQZOGJ-KKUMJFAQSA-N 333.388 0.246 0 1 ECAF CN1C[C@@H](NCc2nccn2C)CCC[C@@H](C(=O)NC2CC2)CC1=O 2356544756 BVVAFLNQLIMSSY-HIFRSBDPSA-N 347.463 0.806 0 1 ECAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCC(C)C)n1 2356566570 MEPKYUGHAZHIBC-HZMVEIRTSA-N 337.464 0.812 0 1 ECAF CC(C)OCCCNc1nc(OCCN)cc(OCCN(C)C)n1 40395683 UXPVZGOUPMHMPM-UHFFFAOYSA-N 341.456 0.982 0 1 ECAF Cc1c(O)cc(C(C)C)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 85947726 KKDBPBRQLCHZDX-UYJHQMFVSA-N 328.361 0.003 0 1 ECAF in-man O=C1NC(=O)[C@H]2[C@H]1[C@@H]1C=C([C@](O)(c3ccccc3)c3ccccn3)[C@@H]2O1 195234356 TXPULRIETNTNHY-BOXKXSMZSA-N 348.358 0.914 0 1 ECAF COc1ccc(CCc2cc(=O)c3c(o2)C[C@H](O)[C@@H](O)[C@H]3O)cc1 238770711 KGPRDROXFMIWNI-QGTPRVQTSA-N 332.352 0.745 0 1 ECAF O=C(O)[C@H](O)[C@H](O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586886647 FYAJKVSQGVNKIJ-STHAYSLISA-N 326.618 0.456 0 1 ECAF CC1=C(C(N)=O)N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2SC1 2144692 YAELWIUOZJJGJT-LRDDRELGSA-N 331.397 0.388 0 1 ECAF biogenic C[C@@H](c1ccccc1)n1cc(C(=O)NCCN2CCOCC2)nn1 26440277 NLHWMEWMHJEJLD-AWEZNQCLSA-N 329.404 0.949 0 3 ECAF COCCN(C)C(=O)NCCNC[C@@H](O)COc1ccc(O)cc1 26978932 BEKYPIYYBBFPGJ-CQSZACIVSA-N 341.408 0.009 0 1 ECAF Cc1cc(=O)cc2c3c1C[C@@H]1[C@H]4OC(=O)[C@@](CC2)([C@H](C)[C@@H]4O)[C@]31O 2356824467 GUYXSLDVVLPJSY-XJDHMLPLSA-N 328.364 0.584 0 1 ECAF CC(C)c1cn([C@H]2C[C@@H]3O[P@@](=O)(O)OC[C@H]3O2)c(=O)[nH]c1=O 34809427 WTFZOQZLAXMQBB-IVZWLZJFSA-N 332.249 0.463 0 1 ECAF CNC[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@@H]1C 95846957 FOLOUAULJSJVDY-KCQAQPDRSA-N 339.440 0.022 0 3 ECAF NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1 95908218 MDKMCQYBVAECJP-KFWWJZLASA-N 328.434 0.363 0 1 ECAF CCS(=O)(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95675250 RUXRIVSLYZEBAJ-RDBSUJKOSA-N 346.449 0.013 0 1 ECAF NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](N)Cc1ccccc1 96272463 AVCFCIDQOPUSIK-HOTGVXAUSA-N 329.375 0.908 0 1 ECAF CN=c1nc(OC)[nH]c(N2CCN(C(=O)c3cccs3)CC2)n1 621430389 TUGGHHWNQGBVAF-UHFFFAOYSA-N 334.405 0.368 0 1 ECAF O=C(NC[C@]1(O)CN(Cc2ccc(F)cc2)C[C@H]1O)c1ccccn1 299850412 DFNRPEORZDVUCP-AEFFLSMTSA-N 345.374 0.558 0 1 ECAF CN(C)S(=O)(=O)c1cccc2nc(/C=C\S(C)(=O)=O)[nH]c12 586925932 KRGSCBBLGQRRDG-FPLPWBNLSA-N 329.403 0.829 0 1 ECAF NS(=O)(=O)c1c[nH]c(-c2nc3c(S)nc(S)nc3[nH]2)c1 586932632 PVBZVGFJHBLWEM-UHFFFAOYSA-N 328.404 0.573 0 1 ECAF CCOC(=O)c1ccccc1NC(=O)c1c(N)n(C)c(=O)[nH]c1=O 15952723 MNWKITPUGKRNMN-UHFFFAOYSA-N 332.316 0.085 0 3 ECAF CN1CCN(CCn2c(O)c3n(c2=O)Cc2ccccc2C3)CC1 169718939 ICELGRIQYUNABO-UHFFFAOYSA-N 328.416 0.555 0 1 ECAF C[C@@H]1C(=O)c2nc(CCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O 100034716 VKHZSLSHGTZYDP-SSDOTTSWSA-N 337.767 0.922 0 1 ECAF CNc1ncnc2c1ncn2CC(=O)Nc1cccc2c1CNC2=O 27991723 FTGZSTSIMNDDBC-UHFFFAOYSA-N 337.343 0.750 0 1 ECAF CCCCO[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 35066225 OMOMUDIDHUJZPI-BYNSBNAKSA-N 332.349 0.955 0 1 ECAF COCCNC(=O)c1nc(N)c2nc(O)n(Cc3ccccc3)c2n1 36520199 JBMXBXFCHWLZSC-UHFFFAOYSA-N 342.359 0.539 0 1 ECAF O=C1CC[C@H]2[C@@H](CCN2S(=O)(=O)C2CC2)N1CCN1CCCC1 299841846 AEQRQEUCBWXPPQ-CABCVRRESA-N 341.477 0.640 0 1 ECAF CC(C)C(=O)OC[C@H](CO)OCn1cnc2c(F)nc(N)nc21 5962474 BHWSXXQMNXTLNM-QMMMGPOBSA-N 327.316 0.082 0 1 ECAF O=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 5113053 HLJOKJJUFIWVNY-BRSBDYLESA-N 345.480 0.893 0 3 ECAF CN1CCN(c2nc3ccc(N)cc3nc2N2CCN(C)CC2)CC1 26182390 DYJCLTDKKIKWJG-UHFFFAOYSA-N 341.463 0.716 0 1 ECAF CC(=O)OC[C@]1(OC(C)=O)OC[C@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@H]21 2356472208 OQHXBOSJZXHGGI-RMRHIDDWSA-N 346.332 0.291 0 1 ECAF O=C(NC1CCCCC1)N1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2C1 4260215 VVFPZMXKCKWEOR-KBPBESRZSA-N 334.420 0.546 0 1 ECAF biogenic CC[C@@H](CO)Nc1nc(Cl)nc(NNC(=O)c2ccncc2)n1 38985692 DJNAECHWYOWOGE-VIFPVBQESA-N 337.771 0.860 0 1 ECAF CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCC1CCCCC1 96916951 VUIPWPQBEIVJLS-HNNXBMFYSA-N 328.453 0.959 0 1 ECAF O=S1(=O)C[C@@H](N2CCC[C@@H]2CO)[C@H](COCc2ccccc2)N1 95570175 KSMRGDQAZPPATD-OWCLPIDISA-N 340.445 0.330 0 3 ECAF Nc1ccn(CCO[C@@H](c2ccccc2)P(=O)(O)O)c(=O)n1 1633696 DCQQLPANMOSILP-GFCCVEGCSA-N 325.261 0.719 0 1 ECAF COCCOCCOCCN1CCC[C@@H]1COCCOCCOC 6483012 CURMPMNYAZPUAP-QGZVFWFLSA-N 349.468 0.810 0 1 ECAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccoc2)[nH]c1=O 102974575 UWPSNVSAKUBXSY-QXFGSWAMSA-N 326.356 0.334 0 1 ECAF COC(=O)[C@@H]1c2c(oc3cc(CO)cc(O)c3c2=O)OC=C[C@H]1O 2356561982 NBOZNTDXJMLWMT-PELKAZGASA-N 334.280 0.515 0 1 ECAF CCOC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1 199246890 LGMOBDILSUYIML-JSGCOSHPSA-N 343.401 0.656 0 3 ECAF O=C(Nc1cccnc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@@H]1O 2356296597 MQLOJNUZQIYOKI-RGDJUOJXSA-N 331.332 0.126 0 1 ECAF O=C1Nc2ccccc2C(=O)N2CC[C@H](NC(=O)N3CCOCC3)[C@@H]12 8297406 CNLPZICIPKLPCL-KBPBESRZSA-N 344.371 0.264 0 1 ECAF biogenic CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CNC(=O)[C@@]12C 36388981 ZQACPBBXTHWMEB-ZKRNXSKHSA-N 344.367 0.646 0 3 ECAF Cc1nc(OCC(=O)N(C)C2CCN(C3COC3)CC2)nc(C)c1N 1911585621 IBZVXMUOLMNVMR-UHFFFAOYSA-N 349.435 0.376 0 1 ECAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c[nH]c(=N)[nH]c-2n1 586929794 GBFFZZLZSCMJSP-UHFFFAOYSA-N 334.361 0.252 0 1 ECAF CN(C)c1ncnc2c1ncn2[C@@H]1C=C[C@H](COS(N)(=O)=O)C1 1639438 IHZVHKIWWBCJDJ-VHSXEESVSA-N 338.393 0.230 0 1 ECAF COc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1 6520165 VDJSZCISAWKVQA-UHFFFAOYSA-N 338.385 0.971 0 1 ECAF CCOc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@](C)(O)[C@@]1(C)F 58582161 KMMDMRVKNPPJPR-AIUZOBBOSA-N 326.328 0.594 0 1 ECAF CN1CCC(N[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(Cl)cn3)[C@@H]2O)CC1 2356297606 WQRKHGVLLFYJJX-QMIVOQANSA-N 342.827 0.246 0 1 ECAF CC(=O)NCc1nnc2n1CCN(c1ncnc3c1CCC3)CC2 67946482 MGHGSCJWLDSJKL-UHFFFAOYSA-N 327.392 0.256 0 1 ECAF O=C(CNC(=O)NC1CCCCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O 40812667 UGJJLPFIWQDQQP-LBPRGKRZSA-N 337.380 0.154 0 1 ECAF O[C@@H]1CO[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@@H]1O 43022845 QPLGLUVUMGUTTI-AXAPSJFSSA-N 345.334 0.828 0 1 ECAF CCCCN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1n1nc(C)c(C)c1C 618014507 UFTXOCBDUYLPDZ-KCQAQPDRSA-N 334.424 0.846 0 1 ECAF O[C@@H]1[C@@H](NCc2nccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356426255 RPZPBOBCWCJLBE-GIVNFFOOSA-N 342.808 0.809 0 1 ECAF CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CSC(F)(F)F)[C@H]2OC1 28019271 YAJVKNGXRNARTR-IMTBSYHQSA-N 340.279 0.281 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC3CCN(C)CC3)[C@@H]2O)n1 2356297315 RMMVOYZDNYBUGA-NRKLIOEPSA-N 336.436 0.209 0 1 ECAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3N)c1 2356853583 RHRQKYFZKSKKCD-AAVRWANBSA-N 336.344 0.905 0 1 ECAF Cc1ccc(-c2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 49785551 ASSRHEYECXYAND-CYHLAULCSA-N 342.355 0.413 0 1 ECAF O=C1NC(=O)C(O)(CC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N1 95580537 LXUDTRDQVKIQBB-UHFFFAOYSA-N 330.218 0.375 0 1 ECAF CNC(=O)[C@H]1C[C@H]2CN(Cc3cccnc3OC)C[C@@H]2N1C(C)=O 299843286 PVEGYQYPBXYHLM-ZNMIVQPWSA-N 332.404 0.257 0 1 ECAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(O)nc(S)nc2[nH]1 587202343 DBPWJJJNSJWVJZ-LURJTMIESA-N 338.393 0.426 0 1 ECAF CC(=O)O[C@@H]1CC[C@@H]2C(=O)O[C@@H]3C4=C(C)C(=O)O[C@]4(O)C[C@@H]1[C@@]23C 2356390778 LRQZOMZNYZRPAR-BTTMXMDMSA-N 336.340 0.842 0 1 ECAF O=C(O)C[C@H](C(=O)O)[C@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O 2356458337 LRJBKCVWTWKWRX-GWCFXTLKSA-N 338.268 0.577 0 1 ECAF COCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)CCN2 82204775 XPJOSQLLRZRLCI-UHFFFAOYSA-N 330.344 0.334 0 1 ECAF CN1[C@H](c2csnn2)N[C@@H]2[C@@H]1C(=O)NC(=O)N2Cc1ccccc1 618014322 RMKLWJUHLLFLFP-UPJWGTAASA-N 344.400 0.518 0 1 ECAF CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@@H]([C@@H](C)O)[C@H]3C2)C1 137235769 TYMABNNERDVXID-LZDMXVKQSA-N 339.417 0.699 0 1 ECAF C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)C=C[C@H](O)[C@@]2(C)[C@@H]13 2356649178 BZKZHYNESFCJDW-LAXOKWMRSA-N 346.379 0.892 0 1 ECAF OC[C@@H]1O[C@H](n2cnc3c(Cc4ccccc4)ncnc32)[C@@H](O)[C@H]1O 34947244 AJPNSYJESXFQSO-QEWYBTABSA-N 342.355 0.029 0 1 ECAF C[C@@H](c1ccccc1)n1c(=O)c2c(=O)c3[nH]cc[nH]c3c(=O)c2c1=O 137078070 DRGBWAONEBSXCJ-VIFPVBQESA-N 335.319 0.939 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NC[C@H]1CCCO1 618012026 LEZGRWIAUPWCQE-VLXAULBPSA-N 332.404 0.490 0 1 ECAF NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CCCC1 13002721 UKQOBAWZNJCNOH-KBPBESRZSA-N 347.419 0.104 0 1 ECAF COc1cccc(C(=O)Cn2ncc(N3CCNCC3)cc2=O)c1 20540816 NCZRYZREOQRYHW-UHFFFAOYSA-N 328.372 0.544 0 1 ECAF Cc1cc2cccc(C)c2cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356436686 WPJSPXRWMUIWMW-WKULXVSPSA-N 334.368 0.635 0 1 ECAF CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 73222451 CAHCESMRCVPALB-NQNKBUKLSA-N 340.372 0.080 0 1 ECAF CN(CC(=O)OCCN)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085702 OVJHCOFTFINUCW-UHFFFAOYSA-N 347.327 0.644 0 1 ECAF CN1C(=O)[C@@](C)(O)C(=O)[C@@H]1Cc1ccc2c(c1)C[C@@H](C(C)(C)O)O2 49034158 FSANWLZUMUEFDI-YEWDVWPNSA-N 333.384 0.464 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1-c1ccc(Cl)s1 169715085 RQZRQHNKLHIOQI-XLDPMVHQSA-N 344.776 0.559 0 1 ECAF COC1CN(C(=O)c2cnn(-c3nc(O)c4c(n3)CCC4)c2C)C1 1857612611 LBJKKPRSELPSHU-UHFFFAOYSA-N 329.360 0.636 0 1 ECAF CS(=O)(=O)c1n[nH]c(-c2cnc(N3CCOCC3)c(Cl)c2)n1 1857636908 FYQZRATVNMKKDO-UHFFFAOYSA-N 343.796 0.760 0 1 ECAF COc1ccc(C)c(C(=O)[C@@]2(C)NC(=O)CC[C@@H](N)C(=O)O2)c1O 2356430861 SUPKVFVCJYCZRK-ABKXIKBNSA-N 336.344 0.389 0 1 ECAF O=C(O)C[C@@H](C(=O)O)[C@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O 2356458341 LRJBKCVWTWKWRX-MFKMUULPSA-N 338.268 0.577 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@]1(O)[C@@H](O)CO[C@@H]1O2 2356678252 YOQNBLIVOLYMNJ-LZVXQISVSA-N 346.291 0.228 0 1 ECAF Cn1cccc1C(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1 5396283 XEQZWIYWFPMMQW-HNNXBMFYSA-N 338.367 0.944 0 1 ECAF biogenic CCCC(=O)O[C@@H]1[C@H](CO)O[C@H](n2cc(F)c(O)nc2=O)[C@H]1F 299814572 QMRFHWKESJIABD-ZFNBHVESSA-N 334.275 0.028 0 1 ECAF Cc1cccc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c12 587219755 LMYDYDBBPUSQRH-MWLCHTKSSA-N 348.359 0.175 0 1 ECAF CN1CCN(c2ccc3nc([C@@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3c2)CC1 587970468 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CC(C)[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H](C)N)CC1)C(=O)O 4085189 IQJRXFRWOGDJHL-IKWCTNDRSA-N 327.425 0.482 0 1 ECAF biogenic COc1ccc(CC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 96928849 DFEXODLDSRVQHQ-UHFFFAOYSA-N 328.375 0.375 0 1 ECAF COC[C@@]1(C)O[C@](C)(n2cnc3c(N)ncnc32)[C@@](C)(O)[C@]1(C)O 95535490 SUVZIKXGVAFAQL-KBXIAJHMSA-N 337.380 0.019 0 1 ECAF C[C@H](O)[C@H](O)[C@@H](O)[C@]1(CO)CC(=O)c2ccc3c(c2O1)CCCC3 587534058 VIMMCVLEKLBTJF-XNHCUKIZSA-N 336.384 0.364 0 1 ECAF OC[C@@H](O)[C@H](O)c1nc2ccc(I)cc2[nH]1 586890935 PUAUCDBFSWYXLH-BDAKNGLRSA-N 334.113 0.554 0 1 ECAF O=C(O)[C@H]1C[C@@H]2C[C@H](CS(=O)(=O)c3nc[nH]n3)CC[C@@H]2CN1 13756276 UYHYXLFGDIEBJX-CHWFTXMASA-N 328.394 0.057 0 1 ECAF CC(C)(C)NC[C@@H](O)c1ccc(O)c([C@H](O)CS(C)(=O)=O)c1 169346293 QLBWUZGJVQNKFQ-ZIAGYGMSSA-N 331.434 0.892 0 1 ECAF Cc1ccc(-c2cn(C)nn2)cc1C(=O)NCCN1CCOCC1 1857588615 CNMLNGMTKFKAHE-UHFFFAOYSA-N 329.404 0.853 0 1 ECAF NC(=O)C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 29326345 KEYNUMBHRBSQDC-QMMMGPOBSA-N 338.161 0.815 0 1 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CNCC(=O)N1CCN2C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@H]2C1 25430797 LGOINXWNULUJPJ-GXTWGEPZSA-N 330.388 0.442 0 1 ECAF biogenic Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@H](CON)C3)c12 95755430 LXOAUCXJYRNYAV-OLZOCXBDSA-N 336.417 0.442 0 1 ECAF COC[C@@H]1O[C@H](S(=O)(=O)c2ccccc2)[C@H](O)[C@@H](OC)[C@H]1OC 254114676 IWWOBHKWOARBGU-XPABHHOTSA-N 346.401 0.223 0 1 ECAF CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)O 299834750 ZHQWPWQNVRCXAX-AVGNSLFASA-N 327.425 0.576 0 1 ECAF CC(=O)NC[C@]1(O)CCN(C(=O)c2ccc3c(c2)CCC3)C[C@H]1O 299851520 LLTZQVSLYCEZCO-SJLPKXTDSA-N 332.400 0.249 0 1 ECAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CO)[C@H](O)CO 587613313 YFLOHZAMSXYCRP-CPUCHLNUSA-N 332.308 0.438 0 1 ECAF C[C@H]1CCC[C@H](NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)[C@@H]1C 13118793 HVDSAAYCEAZJEP-TUAOUCFPSA-N 328.438 0.971 0 1 ECAF CC(=O)N1CCN(C[C@@H](O)CN2CCc3ccccc3C2)C(=O)C1 209707808 GCUPJHFTHICOMX-KRWDZBQOSA-N 331.416 0.096 0 1 ECAF O=C(O)CN1C(=O)C(Cc2ccc(O)cc2)=N[C@H]1CCc1c[nH]cn1 103555274 JWVFUFONFHIVNM-OAHLLOKOSA-N 342.355 0.985 0 1 ECAF in-vitro COc1cccc2c1[C@]1(C)CO[C@H]3[C@@H]4C[C@H](C(=O)O)[C@H](N4)[C@H](C2)N31 100303941 KMYNYFHDAUOYLL-UVBJQSICSA-N 330.384 0.938 0 1 ECAF in-vitro COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNC3CCNCC3)O2)no1 2356705102 VKUVUSCPSUVPLE-USXIJHARSA-N 339.436 0.614 0 1 ECAF O=C(O)CNCCNCc1nc2cc(Br)cnc2[nH]1 587229006 LMCVVUVYDARPAE-UHFFFAOYSA-N 328.170 0.484 0 1 ECAF N[C@H](CC[P@](=O)(O)[C@H](O)c1ccc(OCCO)cc1)C(=O)O 1772638446 SZLONTKCSWELSJ-YPMHNXCESA-N 333.277 0.121 0 1 ECAF O[C@@H]1[C@@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1 2356527312 CQOPOJYDICHRCB-MLGHIDQZSA-N 330.335 0.471 0 1 ECAF CC[C@](C)(O)C[C@H](C)C=C[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@@H](O)[C@@H]1O 2356538145 SIGOXNNTEOTCOX-UFIJGGBTSA-N 328.405 0.781 0 1 ECAF CC=C1CO[C@@H]2CCN3C[C@H](O)[C@H](COC(=O)[C@](C)(O)[C@H](C)C1)[C@@H]23 2356666100 RASUILXKRVIWQK-HWMILCLYSA-N 339.432 0.717 0 1 ECAF CC(C)NC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903564 IFWJPXHMVCLMAY-RRFJBIMHSA-N 341.452 0.909 0 1 ECAF Cn1cc(CN2CC[C@H]3O[C@H](C(=O)Nc4cnccn4)CC[C@H]32)cn1 96065354 NLRQNVDPEAYAKD-KFWWJZLASA-N 342.403 0.971 0 1 ECAF CS[C@]1(Cc2ccccc2)NC(=O)[C@@](CO)(SC)NC1=O 14489756 FHRRLKBYXTXCLG-UONOGXRCSA-N 326.443 0.586 0 1 ECAF biogenic CC[C@H](C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](N)[C@H](C)CC)C(=O)O 169716304 JNTMAZFVYNDPLB-XVIXHAIJSA-N 341.452 0.966 0 1 ECAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@@H]1O 2356317451 SFQOOTLPWKPPBX-LJIZCISZSA-N 346.387 0.770 0 1 ECAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@H](O)[C@H](C)O)[C@H]12 2356785199 RXOCMPDBRBLXGB-ZGKBOVNRSA-N 339.388 0.164 0 1 ECAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(-c3ccsc3)ncnc21 33814876 AQPJUXLVPDUTLI-WZZPKWGDSA-N 348.384 0.556 0 1 ECAF Oc1ccc2cc1-c1cc(ccc1O)C[C@H](O)[C@H](O)[C@@H](O)C[C@@H](O)C2 14856775 FECBGSZJXZAMNN-TUCQFJRYSA-N 346.379 0.697 0 1 ECAF biogenic O=C1CN[C@@H](C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)CN1 618013423 PFXYSRUVPWNEBG-GFCCVEGCSA-N 328.199 0.966 0 1 ECAF O=C(N[C@H]1CN(c2ncccn2)C[C@H]2CCCO[C@@H]12)c1cnccn1 299841721 CTTDQEBUUPDDHC-VHDGCEQUSA-N 340.387 0.680 0 1 ECAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(=N)N)cc2[nH]1 586940019 VWSRZZTWLNOTCZ-QMMMGPOBSA-N 347.404 0.620 0 1 ECAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1 586887565 FTZNGZADMCUFIE-OLZOCXBDSA-N 343.405 0.028 0 1 ECAF Cn1nccc1CS(=O)(=O)Cc1nc2ccc(CCO)cc2[nH]1 586923765 UXAWJGQQFGJQLG-UHFFFAOYSA-N 334.401 0.946 0 1 ECAF Cc1ccc(S(=O)(=O)NC(=O)N[C@H](CCCCN)C(=O)O)cc1 6522624 DAXFXAQTQMWQRH-GFCCVEGCSA-N 343.405 0.565 0 1 ECAF CN1C=CCC(C(=O)Nc2ccn([C@@H]3CC[C@H](CO)O3)c(=O)n2)=C1 100049339 VFSRFXPOXAAIPJ-OCCSQVGLSA-N 332.360 0.585 0 1 ECAF Cn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@@H]1O 2356440632 JZGPKSFRBNDPBQ-IIAWOOMASA-N 348.378 0.207 0 1 ECAF CC(=O)O[C@@H]1C=C2CO[C@H](O)[C@]2(O)[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]12 2356579720 CUPLMGKGSLIRNY-JQBKIFNJSA-N 326.389 0.741 0 1 ECAF CO[C@@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](C)NC(=O)C/C=C/[C@@H]1C 34148993 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O=C(CCc1ccccc1)N[C@@H](Cn1cncn1)CP(=O)(O)O 26170894 CSPVQORIGIAYHU-ZDUSSCGKSA-N 338.304 0.573 0 1 ECAF CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 31501859 CLJGMBYGTHRUNF-ZAWBVKNBSA-N 332.393 0.356 0 1 ECAF in-man CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CN1CCOCC1 95894204 LJYBNSKHOBPJKT-LZLYRXPVSA-N 331.416 0.124 0 1 ECAF Cc1ncc(C[n+]2csc(CCO[PH](O)(O)O)c2C)c(N)n1 238750083 QLNYNIZMSAOLFT-UHFFFAOYSA-N 347.357 0.019 0 1 ECAF O=C1C[C@@H](O)[C@@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@H]1O 13383705 QJFDNLWGPQQYCU-RCCFBDPRSA-N 344.363 0.905 0 1 ECAF COCc1cn(C[C@@H]2C[C@H](NC(=O)CC(C)(C)C)[C@@H](O)[C@@H]2O)nn1 2356315338 OSNPBTHYDYLUIC-OBCWZRDOSA-N 340.424 0.087 0 1 ECAF O=C(CN1CC(=O)N2CCCC[C@@H]2C1=O)Nc1ccc(C(=O)O)cc1 6751353 RYNVCGUDQIPXDR-CYBMUJFWSA-N 345.355 0.547 0 1 ECAF Cc1noc2ncnc(N3CCC[C@@H](C(=O)NCCN(C)C)C3)c12 7004258 CXSLLQQBJSRRBT-GFCCVEGCSA-N 332.408 0.820 0 1 ECAF Cc1nc2c(nc1C)N(C)S(=O)(=O)N=C2NCc1ccccn1 27427505 DSBCTHYNWOIXNX-UHFFFAOYSA-N 332.389 0.719 0 1 ECAF Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2C)[C@@H]1O 2356297659 XDBHNDQPRZCVMQ-LJIZCISZSA-N 334.376 0.612 0 1 ECAF OC[C@H]1O[C@H](n2ccc3c(N4CCCCC4)ncnc32)[C@H](O)[C@@H]1O 49015531 XQSQEKPKWZTSJN-JXFSHQFZSA-N 334.376 0.033 0 1 ECAF COC(=O)C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H](CO)O1 95570775 VWXIEZUVOQSJEZ-YWPYICTPSA-N 349.339 0.393 0 3 ECAF CC(C)NC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(c3ncccn3)C[C@H]12 96250943 FHWWYWIJFPXDQW-YNEHKIRRSA-N 338.433 0.241 0 1 ECAF O=C1CN2C(=NN1)COc1ccc(NC(=O)C3CCNCC3)cc12 299829794 IANOBBKWTOMOAJ-UHFFFAOYSA-N 329.360 0.267 0 1 ECAF CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3CCC(F)(F)CC3)C2)C1=O 2356290233 MJUWHJAOJPOVIH-NWDGAFQWSA-N 343.374 0.053 0 1 ECAF Nc1nc(N2CCCC2)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)S3)c2n1 27619694 STEDNUCJLVJHEM-OPRDCNLKSA-N 336.421 0.366 0 1 ECAF CCC(C)(C)Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 29397381 ZMZUNCIIBNTWJN-ZMZKGCHWSA-N 337.380 0.038 0 1 ECAF Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)N1CCN(C)CC1 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CC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 6894286 DKNQQOSQPFMIJY-OLZOCXBDSA-N 333.454 0.190 0 1 ECAF CN1CCN(C(=O)Cn2[nH]cc3c4ccccc4nc-3c2=O)CC1 100545028 LFWMSYDAWNMIMU-UHFFFAOYSA-N 325.372 0.603 0 3 ECAF CC(C)C(=O)N1C[C@H]2COCCN2C2(CN(C(=O)c3ccno3)C2)C1 2356289404 VFHQYMVIONPLSI-ZDUSSCGKSA-N 348.403 0.068 0 1 ECAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@H]1O 2356743912 MHRVXSBMRIGXHO-ZSAUSMIDSA-N 336.392 0.541 0 1 ECAF CC(C)C(=O)N1C[C@H]2COCCN2C2(CN(Cc3cnc[nH]3)C2)C1 2356758919 SGPKVMUJOZWIQX-HNNXBMFYSA-N 333.436 0.163 0 1 ECAF CO[C@]1(Cc2ccccc2)NC(=O)[C@@](O)(Cc2ccccc2)NC1=O 2356790929 GEVKFAKZACYOTQ-OALUTQOASA-N 340.379 0.749 0 1 ECAF OC[C@H]1O[C@@H](n2ccc3c(-c4nccs4)ncnc32)[C@H](O)[C@@H]1O 45284994 JYOMSBHSBAQZHY-IDTAVKCVSA-N 334.357 0.166 0 1 ECAF Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)N1CCC(N(C)C)CC1 145085380 FQODWTIKBFODRT-UHFFFAOYSA-N 345.425 0.456 0 1 ECAF COc1ccccc1CNC(=O)C[C@@H]1C=C[C@@H](NC(C)=O)[C@H](CO)O1 95907158 ZBSOSSUWVYAVHC-UXLLHSPISA-N 348.399 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0 1 ECAF CCS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 1857593656 YEDHJHWZUCJKLB-ZDUSSCGKSA-N 338.433 0.401 0 1 ECAF O=C(c1[nH]nc2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931008 OOXISVQTPHKMPO-UHFFFAOYSA-N 333.369 0.836 0 1 ECAF O=C(Nc1cccnc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@H]1O 2356581414 VSTSLAAZYGOAPY-POQQGIQPSA-N 331.332 0.126 0 1 ECAF COC(=O)C=CC(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O 2356689452 KCOKHEIACSQLBQ-JTQLQIEISA-N 327.720 0.887 0 1 ECAF CCOC(=O)[C@]1(CC(N)=O)CCCc2cc3c(O)nc(O)nc3nc21 587553344 GRRFZMKFVZKDLX-INIZCTEOSA-N 346.343 0.449 0 1 ECAF CC(C)(C)OC(=O)NCCCNC(=O)COn1nnc2ccccc21 1772583246 ZAFUYWFJQIPGGP-UHFFFAOYSA-N 349.391 0.891 0 1 ECAF O=C(NC1CCCC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131829 CSQJECGNLUSDIT-NSHDSACASA-N 326.422 0.869 0 3 ECAF O=C(Nc1cccnc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@@H]1O 2356581413 VSTSLAAZYGOAPY-KSTCHIGDSA-N 331.332 0.126 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NC[C@H]1CCCO1 618012027 LEZGRWIAUPWCQE-ZWUHOBOKSA-N 332.404 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O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(CO)cc1 230545651 QMQDCPLIWVLTAU-UHFFFAOYSA-N 327.406 0.958 0 1 ECAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)CC2=O 587485247 ULAMTOSTFWHPMC-YQUAAKRBSA-N 340.372 0.142 0 1 ECAF CC[C@@H]1CN(C(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)CCO1 207329670 QPDYLIQJPHTJNG-LOUJCGABSA-N 346.431 0.832 0 1 ECAF CNC(=O)[C@H](Cc1ccccc1)N1CCC[C@@H]1C(=O)NCCN(C)C 2356326284 WGDQFBPZVNXXDG-SJORKVTESA-N 346.475 0.486 0 1 ECAF COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCC(=O)N1CCCC1 64235509 IJNYYSCRQNIFJG-WQLSENKSSA-N 345.355 0.877 0 1 ECAF N[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(COc2ccccc2)n1 2356754178 MQJHMVSDPYRWKX-VQHPVUNQSA-N 329.400 0.915 0 1 ECAF C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)CC2)n1 27624807 LEJUPFRBBLYLKY-GFCCVEGCSA-N 330.392 0.181 0 1 ECAF O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1nccs1 95676267 RVRNWRREFDZYAW-WOPDTQHZSA-N 337.401 0.682 0 1 ECAF CCc1ccc(Cc2cnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 96284792 NRZGGLCWWTUGJQ-UYTYNIKBSA-N 348.399 0.009 0 1 ECAF CCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](F)[C@H]1O 299815151 DBWPUCRQGKRNEA-YJBLWWEUSA-N 334.275 0.028 0 1 ECAF CCS(=O)(=O)NCCCc1nc2ccc(S(N)(=O)=O)cc2[nH]1 586944091 QAIVLKLTYZORGT-UHFFFAOYSA-N 346.434 0.082 0 1 ECAF Cc1ccc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2c1 587217986 DTHNATUZKSCVKL-GXSJLCMTSA-N 348.359 0.695 0 1 ECAF Cc1c(F)ccc2c1[C@](CO)(CN[C@@H]1CCS(=O)(=O)C1)NCC2 962087347 BSIPSRBRYAPEAG-CZUORRHYSA-N 342.436 0.244 0 1 ECAF N=C(N)NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c(=N)[nH]c1N 1857551075 VTLAFUVKZLBWSY-UHFFFAOYSA-N 339.281 0.780 0 1 ECAF Cc1cn2c(nc1=O)O[C@@H]1[C@@H](O)[C@@H](COC(=O)c3ccccc3)O[C@@H]12 4144088 OEZLBICZCOZJID-COMQUAJESA-N 344.323 0.428 0 1 ECAF CC(C)C(=O)NC[C@@H]1O[C@@H](Cc2cc(CN(C)C)on2)CC[C@@H]1O 2356287479 KGZLPBDZNFXLNB-KBMXLJTQSA-N 339.436 0.959 0 1 ECAF CN(C)Cc1ccc(CSCCNC2=NS(=O)N=C2N)s1 25996745 IAZUUTMYKKHCFZ-UHFFFAOYSA-N 345.519 0.981 0 1 ECAF COc1ccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)[C@H](C)O)CCN3C2=O)cc1 3841261 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O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1-c1ccc(Cl)s1 6093658 RQZRQHNKLHIOQI-LAEOZQHASA-N 344.776 0.559 0 1 ECAF N[C@@H](Cc1nc2ccc(Cl)cc2n1CP(=O)(O)O)C(=O)O 29327038 UMEDZDZHWRVHJN-ZETCQYMHSA-N 333.668 0.779 0 1 ECAF C[C@H](C(=O)O)[C@H]1Cc2c(cc3c(c2O)CN([C@H](C)C(=O)O)C3=O)O1 3804760 NMWBQDUMSFMKDB-MVKOHCKWSA-N 335.312 0.845 0 1 ECAF biogenic C[C@@](O)(CC(=O)O)C[C@@H](CF)O[P@@](=O)(O)OP(=O)(O)O 78937611 YGLNCOGHKIHKSA-FSPLSTOPSA-N 340.133 0.167 0 1 ECAF in-vitro CN1C(=O)[C@](c2cccc(-c3cncnc3)c2)(c2cnn(C)c2)N=C1N 72181806 CORGHEXKCNZSJU-SFHVURJKSA-N 347.382 0.907 0 1 ECAF CCN(Cc1cccc(C)c1)C[C@@H]1N[C@@H]2[C@H](C(=O)NC(=O)N2C)N1C 618013251 PJTMXENWCROKJD-OAGGEKHMSA-N 345.447 0.554 0 1 ECAF CC(C)c1ccc2c(c1)n(O)c(NCCN1CCOCC1)n[n+]2=O 379420240 JJGVOOOZPDGZMG-UHFFFAOYSA-N 334.400 1.056 0 1 ECAF OC[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586891495 QQANBPJVKRGZLL-SVRRBLITSA-N 327.209 0.999 0 1 ECAF CN(C)S(=O)(=O)c1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1 586892697 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CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C2 2356538711 NTOYHCBJHFKMNC-DPYLURBFSA-N 330.377 0.110 0 1 ECAF OC[C@H]1O[C@H](n2cnc3c(NC4CCCC4)nccc32)[C@H](O)[C@@H]1O 49090063 WUGRULFBIOCDEZ-MEWXFMAXSA-N 334.376 0.397 0 1 ECAF O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1 4929858 ZXFVZECTIKXEGL-LBPRGKRZSA-N 342.421 0.106 0 1 ECAF C[C@@H]1CCC(=O)[C@H](O)CC(=O)O[C@H](C)CC[C@@H](O)C=CC(=O)O1 2356586858 QERMLGGCVHACEI-HKUMRIAESA-N 328.361 0.661 0 1 ECAF C[C@H](NC[C@@H]1NC[C@@H](O)[C@@H]1O)C(O)(c1ccccc1)c1ccccc1 26501025 YKDIBSLOOWMSJH-WQANXHIZSA-N 342.439 0.594 0 1 ECAF CC1=CN(CCCC[C@@H](N)C(=O)O)CN1CCCC[C@@H](N)C(=O)O 2356855190 RAIPPPZIPKYDFM-ZIAGYGMSSA-N 342.440 0.587 0 1 ECAF CC(=O)Nc1nc2ccc(-c3cncc(CS(N)(=O)=O)c3)cn2n1 84724954 CCONYACVDITNCM-UHFFFAOYSA-N 346.372 0.538 0 1 ECAF CCc1cc(CC)n([C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2C(C)C)n1 618014063 BOIDQUIKEJIRCC-GZBFAFLISA-N 334.424 0.654 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N[C@@H]1CCN(C)C1 618013087 FTESCBNOXOWVOU-ZWUHOBOKSA-N 331.420 0.015 0 1 ECAF CC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1 13825355 OCRGOCPZGKKXCT-UHFFFAOYSA-N 327.405 0.122 0 1 ECAF O=C(CCCO)CCCCCC=CCC[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O 2356458628 QBJZCPGUZSTYAG-MHORFTMASA-N 343.464 0.669 0 1 ECAF CC(=O)O[C@@H](C=C[C@H](O)[C@@H](O)[C@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O 2356428604 RAZHULSADOGMPF-CXITWPJZSA-N 342.344 0.019 0 1 ECAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)NCc1cccnc1 4057365 CMUJCJPDWYCUIT-SDSIWUNFSA-N 325.368 0.895 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)S2)cc1/C=C/Br 26671053 MHIWAWLDGNOCRU-RNVICZODSA-N 349.206 0.260 0 1 ECAF COc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103253265 OUHFOKCESIMRCT-XNIJJKJLSA-N 347.327 0.311 0 1 ECAF COc1cccc(CN2C[C@H](O)CN(C(=O)C3CC3)CC2=O)c1OC 105847866 MQLWTQOVANZIOD-AWEZNQCLSA-N 348.399 0.646 0 1 ECAF CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O 27765442 ARLKVQYMFRECLV-JSGCOSHPSA-N 334.445 0.761 0 1 ECAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(C(=O)O)cc1)N(C)[CH]N2 2356552500 RMAIFBGCDDYIRH-AWEZNQCLSA-N 330.364 0.998 0 1 ECAF CN1C(=O)[C@@](c2cccc(-c3cncnc3)c2)(c2cnn(C)c2)N=C1N 72181805 CORGHEXKCNZSJU-GOSISDBHSA-N 347.382 0.907 0 1 ECAF CN(C)C(=O)C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1 95903501 CZQLLRPONMZMJY-QLFBSQMISA-N 339.436 0.781 0 1 ECAF Cc1cnc(Nc2cnn(C)c2)nc1N[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 1772654277 LRELQHSRUPKYKQ-YVECIDJPSA-N 332.364 0.201 0 1 ECAF CN(C)c1cnn(CC(=O)NCc2nc3ccccc3[nH]2)c(=O)c1 19144464 UKWWZYJFKQAPFG-UHFFFAOYSA-N 326.360 0.502 0 1 ECAF C[C@@H]1CN(C(=O)NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)C[C@@H](C)O1 28820217 OJUKEWNQLIYPTK-UCFKJQRDSA-N 326.349 0.210 0 1 ECAF CC(=O)O[C@H](C=C[C@H]1CC=CC(=O)O1)[C@@H](O)[C@@H](O)[C@@H](C)OC(C)=O 2356764947 BBWWRLZIRMRLLC-VSKQDYJJSA-N 342.344 0.019 0 1 ECAF Cc1oncc1C(=O)N1CC[C@](O)(CN2CCOCC2)C(C)(C)C1 91435307 CLGDMSUWGPUVJL-KRWDZBQOSA-N 337.420 0.918 0 1 ECAF COc1cccc(NC(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@@H]3C2)c1 25415214 FRNFTSKYUXBWPR-MFKMUULPSA-N 332.360 0.258 0 1 ECAF biogenic C[C@H](F)[C@H](N)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587123964 LQGSDLVUCRTYFK-ZANVPECISA-N 342.396 0.942 0 1 ECAF CCCN(CCC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 1630867 BUYTVUNILOJUFD-BFHYXJOUSA-N 325.409 0.615 0 1 ECAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cncn3)[C@@H]2O)cc1 2356297569 WHSHHTLOOBCOQY-LJIZCISZSA-N 332.360 0.102 0 1 ECAF CCOC(=O)[C@@H]1N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C 27648577 SEZPYNATAKZCHY-MELADBBJSA-N 341.452 0.583 0 1 ECAF O=C(Nc1cccc(F)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@@H]1O 2356307896 BRGADZSLEYZEMS-QMIVOQANSA-N 348.334 0.870 0 1 ECAF COC(=O)[C@@]1(O)c2c(oc3cc(C)cc(O)c3c2=O)O[C@@H]1CCO 49087991 NOVKWPGSOIBVFB-HWPZZCPQSA-N 336.296 0.311 0 1 ECAF COC(=O)c1cc(Br)c2[nH]c([C@@H](O)[C@@H](O)CO)nc2c1 586894318 ZWNXHDNAEUXAEE-WPRPVWTQSA-N 345.149 0.499 0 1 ECAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(C(=O)c1csnn1)CC2 1857649495 RQJNBQNWJVEBNV-UHFFFAOYSA-N 333.421 0.573 0 1 ECAF Cc1nnc(NC(=O)NCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 3905346 KKMCGVBIJNRBSR-JXUBOQSCSA-N 333.373 0.733 0 1 ECAF Cc1cc(NC(=O)[C@H]2C(=O)c3ccccc3S(=O)(=O)N2C)no1 100381322 SPTMROWPYQRZSX-GFCCVEGCSA-N 335.341 0.807 0 1 ECAF O[C@H]1[C@H](NCc2nccs2)C[C@@H](Cn2cc(C3CC3)nn2)[C@H]1O 2356295217 UWFZTFXAJBRRCO-DRABBMOASA-N 335.433 0.512 0 1 ECAF COc1cc2c3c(c1O)-c1cc4c(cc1C(=O)C=3N(C)CC=2)OCO4 2356851989 QLWLQNWHAKWVTD-UHFFFAOYSA-N 337.331 0.827 0 1 ECAF COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](OC)[C@@H](O)C3=CCN(C2)[C@H]31 14612438 OHZXJDOKMFHAFO-FLXSYLCISA-N 333.384 0.662 0 1 ECAF biogenic O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)Nc1nccs1 95887414 LPUMVFGYOYFXDR-YFKTTZPYSA-N 327.406 0.369 0 1 ECAF COc1nccc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586938899 LHGJCTBKTINXAQ-MRVPVSSYSA-N 336.377 0.740 0 1 ECAF O=C1NC(=O)C(=C2CCNC(=O)c3[nH]c(Br)cc32)N1 2356688758 LEWMERXWKZWRBX-UHFFFAOYSA-N 325.122 0.461 0 1 ECAF CC(=O)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1 139487712 AABPPUNQWOHVKN-LLVKDONJSA-N 328.376 0.294 0 1 ECAF O=C(N[C@@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@@H]2C1)c1ccncc1 25184340 LMVKDDJFTKQDDZ-MCIONIFRSA-N 328.372 0.176 0 1 ECAF biogenic CCOC(=O)[C@@H]1CCCN(c2c(NC[C@H]3CCCO3)c(=O)c2=O)C1 250706759 WNFLSYVHABSGNS-VXGBXAGGSA-N 336.388 0.653 0 3 ECAF aggregator CO[C@H]1[C@H](OS(=O)(=O)O)[C@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1 261085345 CLHDFXZIPQDKGI-POQQGIQPSA-N 346.357 0.530 0 1 ECAF CN1CCN(C[C@@H](O)Cn2cc(CC(=O)O)c3ccccc32)CC1 299861888 IUESHCGRXYXZSP-OAHLLOKOSA-N 331.416 0.877 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O)c1cccs1 2356384583 LXIBZHHPFUKOGL-VNHYZAJKSA-N 333.413 0.791 0 1 ECAF COC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(O)cc1 26718661 AEGSQHAAOFZYRI-HOTGVXAUSA-N 344.367 0.998 0 1 ECAF CNC(=O)[C@@H](c1ccccc1OC)N1CCC[C@@H]1C(=O)NCCOC 2356294567 QBVZZMKLCKPBCD-GDBMZVCRSA-N 349.431 0.709 0 1 ECAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2ccccc2)[C@@H](O)[C@H]1O 28478294 KHLOIMYFSCCRCH-XNIJJKJLSA-N 343.343 0.107 0 1 ECAF Oc1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc2c3c1CCC[C@H]3CCC2 64559446 VSFGREOIXJLXHL-XZBSDTNRSA-N 336.384 0.966 0 1 ECAF O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccc2c(c1)OCO2 2356599457 AGVRKJIBVSHVDH-HMDCTGQHSA-N 345.355 0.427 0 1 ECAF Cc1ccc(Cn2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)cc1 137078565 PGXCCLDWQZKWBY-UHFFFAOYSA-N 335.319 0.686 0 1 ECAF CCOC(=O)[C@H]1CCCN(c2c(NC[C@H]3CCCO3)c(=O)c2=O)C1 250706756 WNFLSYVHABSGNS-NWDGAFQWSA-N 336.388 0.653 0 3 ECAF aggregator COC1CCN(C(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2C)CC1 618014445 ZPOHGZRFUYHJMN-JDFRZJQESA-N 346.431 0.832 0 1 ECAF CN1CCN([C@@H]2CN(C(=O)CCOc3ccccc3)C[C@H]2O)CC1 299851519 LEVWMDHPBYIQOR-IAGOWNOFSA-N 333.432 0.275 0 1 ECAF Nc1nc(O)c2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2n1 587035732 ZHIRLMHSYHKQAL-UHFFFAOYSA-N 330.373 1.121 0 1 ECAF O=C1NC(=O)[C@H]2[C@H]1[C@@H]1C=C([C@@](O)(c3ccccc3)c3ccccn3)[C@@H]2O1 169355290 TXPULRIETNTNHY-GWKKSSCLSA-N 348.358 0.914 0 1 ECAF O=C(NCc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@@H]1O 2356311260 YZQORDMXORUEFU-QCODTGAPSA-N 344.371 0.408 0 1 ECAF CC(C)CN[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H]1O 2356344306 FTZSWRMLWFUNCF-MUIFIZLQSA-N 331.420 0.696 0 1 ECAF O=C1[C@@H]2CCCC[C@H]2C(=O)N1n1c(Cc2ccccc2)n[nH]c1=O 102938960 LZKYMKWCDMLTJE-CHWSQXEVSA-N 326.356 0.973 0 1 ECAF CNC(=O)c1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 29417357 HDZZVBSQIZPFRO-LQMUNPMCSA-N 326.396 0.852 0 1 ECAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3ccnc3)[C@H]2O)cc1 2356295037 FKURDIKLJBCRMG-MTSZKFMLSA-N 331.372 0.707 0 1 ECAF Cc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C(C)C)cc1O 2356474261 KSNLTHGWURXRJK-DGADGQDISA-N 328.361 0.003 0 1 ECAF CN1CC[C@@H]2[C@@H]1C(=O)NC[C@@H](CCC(=O)Nc1ccccc1)N2C 2356807183 AJKHZFCMUPNASK-BFYDXBDKSA-N 330.432 0.908 0 1 ECAF CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 29348333 SCSBSXRGHHOWMT-LIBKGXAOSA-N 337.380 0.038 0 1 ECAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C 37866140 SMINLRKVPPXJGK-JTQLQIEISA-N 338.385 0.645 0 1 ECAF C[C@](O)(CC(=O)O)C[C@@H](CF)O[P@@](=O)(O)OP(=O)(O)O 78937604 YGLNCOGHKIHKSA-CAHLUQPWSA-N 340.133 0.167 0 1 ECAF in-vitro CS[C@@]1(CO)NC(=O)[C@@](Cc2ccccc2O)(SC)NC1=O 238743938 FOEWOYUZDXRSLR-ZIAGYGMSSA-N 342.442 0.292 0 1 ECAF CC[C@H](C)CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NC(C)C 263590933 HWGVIAHXAHYTLS-SWLSCSKDSA-N 347.481 0.420 0 3 ECAF CCOC(=O)c1nnn(-c2ccc(C)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O 103256628 HLZHRCZHRUVWRZ-LKTVYLICSA-N 335.360 0.528 0 1 ECAF NCC(=O)N[C@H](CCc1ccccc1)[P@](=O)(O)CCC(=O)O 26838455 OXZQRYBYHMNDPH-ZDUSSCGKSA-N 328.305 0.765 0 1 ECAF CCNc1nc(NCCO)nc2c(NCC)nc(NCCO)nc12 28710647 HHQPPZUAVNICOS-UHFFFAOYSA-N 336.400 0.092 0 1 ECAF CCn1nc(C)cc1C(=O)N[C@@H]1[C@H](c2cncnc2)C[C@@H](O)[C@@H]1O 2356769244 ZHABPUSSMLDADD-MYPMTAMASA-N 331.376 0.009 0 1 ECAF C[C@@H]1OC(=O)C[C@@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)OC(=O)CCC1=O 38493733 OJDUZZJLGZZTSF-HCYIHWLSSA-N 342.344 0.452 0 1 ECAF Cc1ccc(N2CC[C@H]3[C@@H]2CCC(=O)N3CCN2CCOCC2)nn1 96100496 NIRXMKWRADJXEN-HOTGVXAUSA-N 345.447 0.687 0 1 ECAF CNC(=O)/C=C/C1=C[C@H]2[C@@H](O)Nc3c(ccc(C)c3O)C(=O)N2C1 6071446 VMOHRPRQENZZPX-PCFSSPOYSA-N 329.356 0.498 0 1 ECAF in-vitro O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)[C@H](c1ccccc1)C1CCCC1 1772633012 ZUIPHTICVVCBTQ-TZNCUMHOSA-N 348.443 0.131 0 1 ECAF COCC(=O)N[C@@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2C1 8205877 RLQSQSUSTLEPMP-YPMHNXCESA-N 335.335 0.888 0 1 ECAF biogenic O[C@H]1[C@H](F)CO[C@@H](n2cc(COc3ccc(F)cc3)nn2)[C@@H]1O 64559002 SDXXTNTUJMWVQA-XJFOESAGSA-N 327.287 0.585 0 1 ECAF CN1CC(=O)N([C@H]2CCNC2)Cc2c(NC3CCCC3)ncnc21 71994328 CSQJCXCOQRTCJR-ZDUSSCGKSA-N 330.436 0.971 0 1 ECAF CC(C)C(=O)NCCNC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 40503967 HUFHXFOZNMFTCZ-CQSZACIVSA-N 343.449 0.453 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccccn1 618012988 LGHXPUMOLCXWEG-DXCKQFNASA-N 339.399 0.906 0 1 ECAF O=C(CCCCC1CCCCC1)OC[C@@H](O)[C@H]1OC(=O)[C@@H](O)C1=O 18033825 LFDGQBHODLGSBR-UHOFOFEASA-N 342.388 0.887 0 1 ECAF NC(=O)Cn1c(=O)n(-c2cc(F)ccc2F)c(=O)c2sccc21 426819 FXGFRUFAWQFQTE-UHFFFAOYSA-N 337.307 0.977 0 1 ECAF C[C@@H](O)[C@H](N)C1=N/C(=C\c2c[nH]c3ccccc23)C(=O)N1CC(=O)O 58649799 COQNVMWLDCUFMG-HNGJRXCUSA-N 342.355 0.542 0 1 ECAF in-vivo CC(=O)NCCSC(=O)CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C 40863192 AUBYJXSLVPNALW-SECBINFHSA-N 347.437 0.412 0 1 ECAF COCCCNc1nc2nonc2nc1N(C)C[C@H]1CCCN1C 13594510 OGKBUKCRNOERBZ-LLVKDONJSA-N 335.412 0.992 0 3 ECAF O=C1N=c2c(F)cccc2=C1NNC(=S)Nc1cccc(F)c1 207739980 QKROCCHYRKRXRE-UHFFFAOYSA-N 332.335 0.724 0 1 ECAF O=C(NCC1(COc2ccccc2)C[C@@H](O)[C@H](O)C1)c1ccno1 2356319859 KQEBZNRCHZLQNT-ZIAGYGMSSA-N 332.356 0.985 0 1 ECAF CC(C)C(=O)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@H](O)[C@H]1O 2356287208 FBJIRQFMUMIUGW-XJNFMUPTSA-N 349.431 0.268 0 1 ECAF CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95907923 BEBDRHVABAQOSM-ILXRZTDVSA-N 339.436 0.781 0 1 ECAF Nc1nc(O)c2nc(CCNC(=O)OCc3ccccc3)[nH]c2n1 587228286 MIUUYXOQYHEIMP-UHFFFAOYSA-N 328.332 1.110 0 1 ECAF C[C@@H](C(=O)O)N1C(=O)c2cc3c(c(O)c2C1=O)C[C@@H]([C@@H](C)C(=O)O)O3 13896100 VQOAQUIDELNUAB-JHEQGTHGSA-N 349.295 0.486 0 1 ECAF CN(C)S(=O)(=O)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21 107207498 INFIISQIEDDYAO-RDBSUJKOSA-N 327.406 0.499 0 1 ECAF O=C(Nc1cccnc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@H]1O 2356296595 MQLOJNUZQIYOKI-POQQGIQPSA-N 331.332 0.126 0 1 ECAF C[C@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O 26571405 XAFDYYMPUIAMSV-YFKPBYRVSA-N 342.149 0.542 0 1 ECAF CCO[C@@H]1O[C@H](C)[C@H](O)C(=O)[C@H]1OC(=O)c1c(C)cc(O)cc1O 2356717828 FTDLNCOFPDXPIB-MCSHTIPXSA-N 340.328 0.643 0 1 ECAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NC2Cc3ccccc3C2)[C@H]1O 2356744564 RNRWKVXKMVKRCE-SPOLIRPYSA-N 341.411 0.974 0 1 ECAF O=C([C@@H]1O[C@@H](CCN2CCC(CO)CC2)CC[C@@H]1O)N1CCCC1 2356810656 AZZGUBQQGNKUFB-IXDOHACOSA-N 340.464 0.612 0 1 ECAF CO[C@@]12C[C@@]3(CCC4=c5c3c(c(O)cc5=CCN4C)O1)CC[C@H]2O 2356817349 DJZUEGYQCOJACY-ZMYBRWDISA-N 329.396 0.538 0 1 ECAF CC[C@@H](C)CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NC(C)C 263590932 HWGVIAHXAHYTLS-IUODEOHRSA-N 347.481 0.420 0 3 ECAF CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 169344236 ZUIJRVSRDASFRP-IUODEOHRSA-N 332.381 0.988 0 1 ECAF NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccccn2)cc1 1857769746 WOMJQYGRRPMCKF-UHFFFAOYSA-N 331.357 0.469 0 1 ECAF CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)N=C2N)o1 1585786 HOTSJBVHVXZHAJ-UHFFFAOYSA-N 345.450 0.178 0 1 ECAF CCCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(CC(C)(C)C)C2)C1=O 2356290058 IBDFZRSTGPAVHK-UONOGXRCSA-N 337.464 0.691 0 1 ECAF CCOC(=O)[C@H]1N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C 27648591 SEZPYNATAKZCHY-MJBXVCDLSA-N 341.452 0.583 0 1 ECAF CCOC(=O)N1CCN(c2c(NCCCOC)c(=O)c2=O)CC1 20379129 GQVYIRDEGMKCQU-UHFFFAOYSA-N 325.365 0.010 0 1 ECAF O=C(O)Cn1cc(CNC(=O)Cn2sc3ccccc3c2=O)nn1 82158001 LUTFKEKOSPSFCK-UHFFFAOYSA-N 347.356 0.056 0 1 ECAF COCc1cn([C@@H]2CO[C@@H]3[C@@H](NCc4ccccc4)CO[C@H]32)nn1 25434877 OEYOLQRSALWPMA-HZMVEIRTSA-N 330.388 0.922 0 1 ECAF biogenic C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cnnc(O)c2[nH]1 586958806 LOTXCYKEJNRFAP-ZDUSSCGKSA-N 335.345 0.527 0 1 ECAF Nc1nnc(CS(=O)(=O)C2=NNC[C@H]2c2ccc(Cl)cc2)o1 1772580122 CBEFNNNCCQABHS-VIFPVBQESA-N 341.780 0.921 0 1 ECAF CC[C@@]1(C(=O)OC)N[C@H](c2ccccc2OC)[C@H]2C(=O)N(C)C(=O)[C@@H]21 19500802 HTSNWOOTIAWIPW-HNSFDTNUSA-N 346.383 0.892 0 1 ECAF COc1ccccc1CN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C 1857600990 XKKPCLVLUQETPF-UHFFFAOYSA-N 341.371 0.463 0 1 ECAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3ccnc3)[C@@H]2O)cc1 2356295040 FKURDIKLJBCRMG-UUAJXVIYSA-N 331.372 0.707 0 1 ECAF Cc1cc(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1C(C)C 2356579678 BYVVOSVVQWUCOX-LEOABGAYSA-N 328.361 0.003 0 1 ECAF CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)NC2CCCC2)[C@@H](CO)O1 95907683 DEWOHGHZUNRARG-MELADBBJSA-N 325.409 0.391 0 1 ECAF COC1=C(OC)[C@@](O)(CCn2cc(-c3ccccc3)nn2)NC1=O 169328369 LIVYGTLUGCXQKY-INIZCTEOSA-N 330.344 0.658 0 1 ECAF CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O 4355441 OSLMBHQGRIHGQK-OAHLLOKOSA-N 331.372 0.894 0 3 ECAF C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)C=C[C@H](O)[C@]2(C)[C@@H]13 2356649177 BZKZHYNESFCJDW-DLQIXTOASA-N 346.379 0.892 0 1 ECAF CC(C)(C)c1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(N)=O)cc1 40898485 IKKKZEAJOGFBOO-GFCCVEGCSA-N 341.433 0.382 0 1 ECAF O=C(O)[C@H]1C(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)[C@@H]1C(=O)O 587970290 DYKQOYSHKJPRDG-IUCAKERBSA-N 326.286 0.308 0 1 ECAF O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@H]2CO)cc1/C=C/Br 3775009 QGGAZAZNSOAXMJ-YLTSPFDWSA-N 331.166 0.064 0 1 ECAF Nc1nc(N2CCCC2)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)S3)c2n1 27619700 STEDNUCJLVJHEM-AEJSXWLSSA-N 336.421 0.366 0 1 ECAF C[C@@H]1CNc2c(NC(=O)CN)c(=O)n(Cc3ccc(F)cc3)c(=O)n21 82212634 KGRJTCLZHWYRSZ-SECBINFHSA-N 347.350 0.081 0 1 ECAF CCC(=O)N[C@@H]1CC[C@@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO 95907646 PXKHQBILDJSPHW-RRFJBIMHSA-N 339.440 0.165 0 1 ECAF CNC[C@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C 95810127 FOLOUAULJSJVDY-VNHYZAJKSA-N 339.440 0.022 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N1CCOC[C@H]1C 618013917 DPSGMOUFCGENNE-IATRGZMQSA-N 332.404 0.442 0 1 ECAF CC(C)C[C@@H]1C(=O)N(C[C@@H](O)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473198571 PGRDHYACIGJYSU-BFHYXJOUSA-N 335.356 0.952 0 1 ECAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)([C@H](O)CO)N1 587830127 BJKMNCYHKGVPLX-BLBGDKDGSA-N 334.185 0.663 0 1 ECAF Cc1nc(C(N)=O)c([C@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)[nH]1 962909349 LPYFIAOAJWVVHI-MGPLVRAMSA-N 332.335 0.819 0 1 ECAF CCn1c2cc(N3CCNCC3)c(F)cc2n2c(=O)n(O)c(=O)cc12 13650479 RYPKXRDEHKDGOY-UHFFFAOYSA-N 347.350 0.222 0 1 ECAF CC(C)CSC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 4517691 JDDUQGRUPLKDNT-GEEFMHANSA-N 339.421 0.417 0 1 ECAF COCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@@](C)(O)C[C@@H]2O)OC1=O 2356526768 KSBUVUDANITIFW-PHKINGBFSA-N 326.345 0.143 0 1 ECAF COC[C@H](OC)[C@H](OC(C)=O)[C@@H](OC)[C@@H](COC)N(C)C(C)=O 2356574928 TZHLYKLJDVRHJC-QPSCCSFWSA-N 335.397 0.088 0 1 ECAF C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)C=C[C@H](O)[C@@]2(C)[C@H]13 2356649179 BZKZHYNESFCJDW-WTYLVUIKSA-N 346.379 0.892 0 1 ECAF COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1=C(C2=O)N(C)CC=3 2356851893 QKZUDVZNOQQQHH-UHFFFAOYSA-N 339.347 0.812 0 1 ECAF CC(C)[C@H](NC(=O)C1CCC(CNC(=O)[C@@H](C)N)CC1)C(=O)O 4089391 IQJRXFRWOGDJHL-XVSSEFHLSA-N 327.425 0.482 0 1 ECAF biogenic OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOc1ccccc1 95555038 DWZBBFIQNVWTAZ-XMTFNYHQSA-N 339.432 0.385 0 1 ECAF CC(C)NC(=O)[C@]1(C)CSCC(=O)N1CCCN1CCOCC1 95569994 BCYRMJJNCMNORY-INIZCTEOSA-N 343.493 0.567 0 3 ECAF Cc1cc(N2CCN(C3CCOCC3)C[C@H](C(=O)N(C)C)C2)ncn1 299850328 AACDTBJRUQPJFM-HNNXBMFYSA-N 347.463 0.790 0 1 ECAF CC1(C)N=C(N)N=C(N)N1c1ccc(CC(=O)N2CCOCC2)cc1 16954714 NNLSZTBWXHAJHQ-UHFFFAOYSA-N 344.419 0.273 0 1 ECAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3ccnc3)[C@H]2O)cc1 2356295038 FKURDIKLJBCRMG-NRKLIOEPSA-N 331.372 0.707 0 1 ECAF Cc1cc2c(cc1S(=O)(=O)N1CCCC1)n(C)c(=O)c(=O)n2C 6938810 XLCDSGJIAVHULW-UHFFFAOYSA-N 337.401 0.330 0 3 ECAF CN1CCC2=C[C@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@]3(O)[C@H]21)OCO5 2356570702 SFXPHQQLLAZNSN-SIUGBPQLSA-N 331.324 0.147 0 1 ECAF OC[C@H]1O[C@H](Oc2ccc(-c3ccc(O)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 84566724 WLRIBKNNILLRLG-ZBRFXRBCSA-N 348.351 0.238 0 1 ECAF CCCNC(=O)N[C@@H]1CC[C@H](CC(=O)NC2CCC2)O[C@H]1CO 95676369 YUDVUYFJPOOWEQ-MCIONIFRSA-N 327.425 0.663 0 1 ECAF COCCN(C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C)C1CC1 207300233 GOPBIVOJJLDQFP-RVSPLBMKSA-N 346.431 0.832 0 1 ECAF CCCCN=c1[nH]c(=N)[nH]c2c1CN(C(=O)c1cnc(C)cn1)CC2 1857653304 WKLPISXBNYEQQB-UHFFFAOYSA-N 341.419 0.820 0 1 ECAF Cn1ccnc1CN[C@@H]1CO[C@@H](CNC(=O)c2cccs2)[C@H]1O 2356380661 NMHDJQGCTKATFU-SUNKGSAMSA-N 336.417 0.130 0 1 ECAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](OCP(=O)(O)O)C=C1F 29039067 MPSGQQOHTJUJKB-QUBYGPBYSA-N 331.200 0.269 0 1 ECAF investigational O=C(O)[C@@H]1CCCN1C(=O)CN[C@H](CCc1ccccc1)C(=O)O 27729150 SPHRAISRZKPIFQ-KGLIPLIRSA-N 334.372 0.738 0 1 ECAF CC(C)N1CCN(C(=O)c2cnc(CN3CCOCC3)cn2)CC1 71295701 IHVNECQDFNGHMR-UHFFFAOYSA-N 333.436 0.475 0 1 ECAF COc1cc2c(cc1O)[C@]1(OC2=O)[C@H](O)[C@@H](O)C=C2CCN(C)[C@H]21 140019252 HHWBWDHNWSYSBU-DPAVQSFQSA-N 333.340 0.132 0 1 ECAF CN(C)C(=O)[C@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1 96911006 JFGQUEIREDEEMP-LBPRGKRZSA-N 343.435 0.780 0 1 ECAF CC(C)NC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@H]1CO 95903561 IFWJPXHMVCLMAY-KFWWJZLASA-N 341.452 0.909 0 1 ECAF CN(C)C(=O)CO[C@H]1CN(Cc2ccc3c(c2)OCO3)[C@H]2COC[C@@H]12 299843273 PREOPZDINYBFQM-KEYYUXOJSA-N 348.399 0.719 0 1 ECAF C[C@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)C(=O)N([C@@H](C)C(=O)O)C3=O)O1 13896097 VQOAQUIDELNUAB-WATHFIQWSA-N 349.295 0.486 0 1 ECAF biogenic CN1CC[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2C1=O 1857656154 BFIVAXSNSWASSH-CMPLNLGQSA-N 338.385 0.514 0 1 ECAF CC[C@@H](C)[C@H](N)C(=O)OCCNC(=O)Cc1ccc(OC)c(O)c1 28086652 BACQCHPNIUECGD-BZNIZROVSA-N 338.404 0.976 0 1 ECAF CNC(=O)/C=C/C1=C[C@@H]2[C@H](O)Nc3c(ccc(C)c3O)C(=O)N2C1 33953967 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Nc1nc(NCCN2CCOCC2)nc2nc(-c3ccco3)nn12 6102 ATTGDQNXDFXLSI-UHFFFAOYSA-N 330.352 0.106 0 1 ECAF OCc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](Oc3ccccc3)[C@H]2O)o1 2356823842 GPFPDSZKLXKYQQ-ZBRFXRBCSA-N 347.367 0.794 0 1 ECAF C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCOCC2)C(N)=N1 217743495 YQALLQRXKKZOEZ-AWEZNQCLSA-N 341.408 0.958 0 1 ECAF CCCCS(=O)(=O)N[C@H](c1nc2c(O)nc(N)nc2[nH]1)C(C)C 586933677 VXUSVRXGDQEPRS-QMMMGPOBSA-N 342.425 1.057 0 1 ECAF C[C@H](C(=O)O)[C@H]1Cc2c(cc3c(c2O)C(=O)N([C@@H](C)C(=O)O)C3=O)O1 13896104 VQOAQUIDELNUAB-ATVXKPNKSA-N 349.295 0.486 0 1 ECAF biogenic Cn1ccnc1CN[C@@H]1CO[C@@H](CNC(=O)c2ccccc2)[C@H]1O 2356530130 DRBIXZOHLCFPTA-YCPHGPKFSA-N 330.388 0.068 0 1 ECAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@H]1O 2356317452 SFQOOTLPWKPPBX-OWYFMNJBSA-N 346.387 0.770 0 1 ECAF COC(=O)[C@]1(O)c2c(oc3cc(C)cc(O)c3c2=O)OC=C[C@@H]1O 2356613797 YNFKKJNKRJPCSS-MGPLVRAMSA-N 334.280 0.435 0 1 ECAF CNc1nc(Br)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1 34337314 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CC[C@H](c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1 32303889 YLZLUBWKRIOTDG-CYBMUJFWSA-N 348.407 0.822 0 3 ECAF Nc1ncnn2c(CN3CCOCC3)cc(-c3ccc(CO)nc3)c12 224957879 LWMZMQWISXAVFG-UHFFFAOYSA-N 340.387 0.698 0 1 ECAF O=C(O)[C@H](O)[C@H](O)c1nc2ccc(I)cc2[nH]1 586890737 OTDQJISGGIUINZ-JGVFFNPUSA-N 348.096 0.646 0 1 ECAF CCCCc1ccc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1 13643049 RFKGSYDVFLWZOU-UHFFFAOYSA-O 340.229 0.318 0 1 ECAF Cc1ncc(CO)c(CN2CCN(c3cnn(C)c(=O)c3)CC2)c1O 20598301 RHCXGYHKKAOXMO-UHFFFAOYSA-N 345.403 0.004 0 1 ECAF CC(=O)OCC1=C2[C@H](C=C(C)CCC(=O)[C@H](C)[C@H](O)[C@@H]2O)OC1=O 2356504389 PIUROFZVUKIBMU-UOIJLSJOSA-N 338.356 0.439 0 1 ECAF C[C@@H]1OC(=O)/C=C/[C@@H](O)[C@H](C)OC(=O)C[C@@H](C)OC(=O)/C=C/[C@H]1O 135865955 MJMMUATWVTYSFD-HUYHEJHWSA-N 342.344 0.019 0 1 ECAF COCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)CCN2 82204431 XTLGEEOVGHJBRF-UHFFFAOYSA-N 332.360 0.400 0 1 ECAF OC[C@H](O)[C@@H](O)c1nc2cccc(I)c2[nH]1 586893618 YEMKCGMLRHWQJB-IONNQARKSA-N 334.113 0.554 0 1 ECAF CC[C@]1(CC(=O)O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963204384 LVHKZYVXTXKTMK-MMPTUQATSA-N 332.360 0.248 0 1 ECAF CCSc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nsc12 5822833 HQOVFJJHZKZBQH-VCDKAQMESA-N 329.403 0.352 0 1 ECAF O=P(O)(O)C(O)(Cc1cnc(-c2ccccc2)[nH]1)P(=O)(O)O 27195429 LSFRJEWMMRNLFF-UHFFFAOYSA-N 348.188 0.621 0 1 ECAF CC(=O)O[C@@H]1CC(C)=C[C@H](O)[C@H](O)[C@H]2[C@@H](O)O[C@@]13[C@@H]2CC3(C)C 2356720442 AEAPRSLZIGMPLR-YBFDYSMISA-N 326.389 0.740 0 1 ECAF CO[C@@]12C[C@@]3(CCC4=c5c3c(c(O)cc5=CCN4C)O1)CC[C@@H]2O 2356817348 DJZUEGYQCOJACY-KYNGSXCRSA-N 329.396 0.538 0 1 ECAF O=C(O)CCCCCCCC[C@@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O 15268338 MJUTVWBUXZBUHW-RWBGONCASA-N 332.393 0.526 0 1 ECAF biogenic CS[C@@]1(CO)NC(=O)[C@@](Cc2ccccc2)(SC)N(C)C1=O 14489744 UHSDUNORVAKCRV-HUUCEWRRSA-N 340.470 0.928 0 1 ECAF biogenic Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3c(C)noc3C)[C@@H]2O)n1 2356307847 YHNWWEIIYQUATE-NRKLIOEPSA-N 348.403 0.920 0 1 ECAF 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N[C@H](CCC[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O)C(=O)O 1857645505 KCCHWBJKDKYLBH-RXFWDACYSA-N 337.328 0.984 0 1 ECAF O=C(O)c1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CC3)[C@@H]2O)cc1 2356371136 HNSFAGPURSQAQX-QLFBSQMISA-N 334.372 0.129 0 1 ECAF O=C(O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1 26576863 WKWLLYSUFURGFN-XCMCHEKJSA-N 334.331 0.419 0 1 ECAF CC(=O)OCC(COC(C)=O)OCn1cnc2c(F)nc(N)nc21 26978888 ILUQKYMFAZBYMI-UHFFFAOYSA-N 341.299 0.017 0 1 ECAF O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1 29306735 WGYVNLWYYLACQQ-TUAOUCFPSA-N 343.343 0.504 0 1 ECAF Cc1c(N2CC[C@H](CN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 34021482 YIVGSUPJSMHNEV-SNVBAGLBSA-N 347.394 0.444 0 1 ECAF Cc1cc(S(N)(=O)=O)c(S(=O)(=O)[C@@H](C)C(=O)O)cc1Cl 34799854 PVHJHKPTLMGSMI-LURJTMIESA-N 341.794 0.543 0 1 ECAF OC[C@H](Oc1ccccc1)[C@H](O)[C@@H](O)[C@@H](CO)Oc1ccccc1 17039943 HZEUZRGFDZJRTD-MHORFTMASA-N 334.368 0.588 0 1 ECAF COCC(=O)N1C[C@H]2COCCN2C2(CN(CCC(C)C)C2)C1 2356288962 NIJVYGSSWWVVRN-HNNXBMFYSA-N 325.453 0.276 0 1 ECAF CN(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1c[nH]cn1 6751809 VLMVWPLJOSDMLY-UHFFFAOYSA-N 336.417 0.779 0 1 ECAF CC[C@@](C)(O)C[C@@H](C)/C=C\[C@H]1O[C@@H]2[C@@H](C(=O)O[C@@H]2C)[C@@H](O)[C@@H]1O 38229998 SIGOXNNTEOTCOX-ZBAWHQFTSA-N 328.405 0.781 0 1 ECAF CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)c3cnccn3)CCN2C1=O 25184482 UTTHWSDIXJXPQX-OBJOEFQTSA-N 345.403 0.111 0 1 ECAF biogenic O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C[C@H](O)[C@H](O)CO 587616672 LRWFHQWXLPAUFM-VZAMPYOESA-N 346.335 0.827 0 1 ECAF CC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2 1857617932 QNKIIKXXISKLAB-IHRRRGAJSA-N 330.450 0.684 0 1 ECAF CN(c1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)S1)C1CC1 17986 CFKRMLSXNIWSFI-UTLUCORTSA-N 336.421 0.364 0 1 ECAF COc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(OC)n1 28374929 OYPDGCHJUOUHCM-UHFFFAOYSA-N 325.350 0.148 0 1 ECAF COc1cc(C(C)C)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1C 2356598955 HQLWADIWGWLXLJ-BPKGMFCQSA-N 342.388 0.306 0 1 ECAF CC[C@H](CO)Nc1nc(Cl)nc(NNC(=O)c2ccncc2)n1 38985693 DJNAECHWYOWOGE-SECBINFHSA-N 337.771 0.860 0 1 ECAF CC(C)CCNC(=O)CNC(=O)[C@@H](Cc1ccccc1)CN(O)C=O 36322517 KSPQIBYPCZOIBJ-INIZCTEOSA-N 349.431 0.971 0 1 ECAF N[C@H](C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O)[C@@H]1CCCN1 49069488 JAWUYDZZAALLAM-BPUTZDHNSA-N 342.399 0.585 0 1 ECAF NCC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](CO)O1 95908219 MDKMCQYBVAECJP-RBSFLKMASA-N 328.434 0.363 0 1 ECAF CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)C[S@](=O)C2 6483428 HXBHARZMXJZQFU-QFIPXVFZSA-N 329.378 0.728 0 1 ECAF CC[C@H](O)C(C)=C[C@H](C)C(=O)NCC(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)O 2356791238 IMRHMSHHXXIIPX-MJDBTJCESA-N 343.420 0.743 0 1 ECAF OCc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](N3CCCCC3)[C@H]2O)o1 2356851205 QFCWHXSXMBEVFE-MTSZKFMLSA-N 338.404 0.201 0 1 ECAF COCCn1c(=O)c(NC(C)=O)c2n(c1=O)[C@H](c1ccccc1)CN2 82210366 LZSLYAZHAWIUJZ-ZDUSSCGKSA-N 344.371 0.630 0 1 ECAF C[C@H]1C[C@H]2CC[C@H]3OC(=O)[C@H]([C@@H]1SCCS(=O)(=O)O)[C@@]23O 653861106 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CC(=CCNc1nc[nH]c2ncnc1-2)CO[C@@H]1C[C@H](O)[C@@H](CO)O1 2356398529 USCBZHVFIKDSMV-TUAOUCFPSA-N 335.364 0.148 0 1 ECAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NC2Cc3ccccc3C2)[C@@H]1O 2356744563 RNRWKVXKMVKRCE-GFEQUFNTSA-N 341.411 0.974 0 1 ECAF CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)Cc1cccs1 2356813463 CHDYJNPJOZYPKJ-HBJVGIJOSA-N 340.401 0.688 0 1 ECAF CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](N)CO[C@@H]23)c1 2356853584 RHRQKYFZKSKKCD-DGAVXFQQSA-N 336.344 0.905 0 1 ECAF CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1CC(=O)NCCN1CCCC1 2356863736 VICGPJXUGQDVIV-CABCVRRESA-N 345.509 0.896 0 1 ECAF COc1ccc(CN(C)C(=O)Cn2ccc(N)nc2=O)cc1OC 36389489 ZBLZPBWTPCJOLE-UHFFFAOYSA-N 332.360 0.501 0 3 ECAF CC(=O)c1nc(NC(=O)[C@@H](C)NC(=N)N)sc1-c1cncc(N)c1 1911577788 GSSILESOVFXWIC-ZCFIWIBFSA-N 347.404 0.800 0 1 ECAF COCCOCCOCCOC(=O)/C=C/c1cc(=O)c(O)co1 40919222 OCHHZZGKQUZURQ-NSCUHMNNSA-N 328.317 0.581 0 1 ECAF CC(C)NC(=O)[C@@H]1CCc2nnc(CNC(=O)c3cccnc3)n21 299849835 CHUWLGUAHTZEEW-LBPRGKRZSA-N 328.376 0.615 0 1 ECAF CC1(C)C=Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2O1 2356564346 LWILOICQELCOQD-DGADGQDISA-N 338.356 0.050 0 1 ECAF CN1CC[C@@H]2[C@H]1C(=O)NC[C@@H](CCC(=O)Nc1ccccc1)N2C 2356807184 AJKHZFCMUPNASK-INMHGKMJSA-N 330.432 0.908 0 1 ECAF O=C(C1CCNCC1)N1CCN2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1 12605073 HSNUPSIXVWMVBW-OAHLLOKOSA-N 348.447 0.794 0 1 ECAF biogenic COC(=O)[C@@]1([C@H]2OC(=O)[C@H](O)[C@@H]2C)CC(=O)c2c(O)cccc2O1 138305133 OMVHTLWAVUQCOT-ILFRQTMCSA-N 336.296 0.192 0 1 ECAF CC[C@H]1Cn2c(c(NC(C)=O)c(=O)n(Cc3ccncc3)c2=O)N1 82208294 JOGANVICTASEKD-LBPRGKRZSA-N 329.360 0.616 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N1CCOC[C@H]1C 618013914 DPSGMOUFCGENNE-DVZHBHJUSA-N 332.404 0.442 0 1 ECAF CNC[C@@H](O)COc1ccc(S(=O)(=O)N[C@@H](C)C(C)C)cc1 1857537413 PBKYNMZNBFRMMJ-QWHCGFSZSA-N 330.450 0.969 0 1 ECAF Nc1ncnc2c1ncn2CCOc1ccc(S(N)(=O)=O)cc1 1857748223 KXIIKQPJHPLBCN-UHFFFAOYSA-N 334.361 0.135 0 1 ECAF CN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1 22586587 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CC1CCN(CC[C@@H]2CC[C@H](O)[C@@H](C(=O)N3CCOCC3)O2)CC1 30878821 VTJIVEKOKKQLIJ-ULQDDVLXSA-N 340.464 0.876 0 1 ECAF biogenic O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CO)[C@@H](O)CO 587619569 YFLOHZAMSXYCRP-GRDNDAEWSA-N 332.308 0.438 0 1 ECAF CN1C(=O)Nc2ccc(Br)cc2[C@@]12NC(=O)NC2=O 13455896 BIKUVEGUTLMXRM-LLVKDONJSA-N 325.122 0.919 0 1 ECAF CCOC(=O)CCNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1 13908971 XWBTYVRNZDWHJG-ZDUSSCGKSA-N 346.387 0.923 0 1 ECAF CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc2ccccc2c1 1628854 PTHCNCINJBCZSO-UHFFFAOYSA-N 329.403 0.429 0 1 ECAF CO[C@@H]1O[C@@]2(C)C[C@H](O)[C@H](O)[C@@]1(C)[C@@]2(O)C=CC(C)=CC(=O)O 2356418878 ZLIUSNKZCJVGIC-ZVCZDLMOSA-N 328.361 0.198 0 1 ECAF C[C@]1(O)[C@@H](n2cnc3c(-c4ccco4)ncnc32)O[C@H](CO)[C@H]1O 28348658 XRODFOQQRZXDFK-QBXIECCESA-N 332.316 0.088 0 1 ECAF Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 72106752 NDCVWNGSVILVCE-PMXXHBEXSA-N 348.384 0.354 0 1 ECAF CCOCCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)[C@H](C)CN2 82212348 YNRJJCHZCHXBMZ-SNVBAGLBSA-N 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336.347 0.818 0 1 ECAF CO[C@@H]1[C@H](Oc2cccc(C=CCO)c2)O[C@H](CO)[C@H](OC)[C@H]1O 2356419388 QCSNPRWLVXLXTG-UHDSXZAQSA-N 340.372 0.179 0 1 ECAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1O 115070872 BLOPFANLDXUOKA-UHFFFAOYSA-N 330.344 0.493 0 1 ECAF NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](CO)O1 95661878 KZMUEAIOUSMXHL-MRVWCRGKSA-N 348.852 0.876 0 1 ECAF CCS(=O)(=O)Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1 299827903 QFCLWSSZKMSXKZ-LBPRGKRZSA-N 344.389 0.420 0 1 ECAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(O)nc(N)nc3[nH]2)c1 586936071 MQRFRFHEBOGBRZ-UHFFFAOYSA-N 337.365 0.323 0 1 ECAF COc1c(C[C@@H](O)C(C)(C)O)c(=O)n(C)c2c3c(ccc12)OCO3 14682510 DAWBKOMKNXDZAN-GFCCVEGCSA-N 335.356 0.950 0 1 ECAF biogenic O=C(C[C@H]1C/C=C/CCC(=O)OC[C@H]2CCCN2C1=O)NCCO 169357074 NAILRGIEFYZAOT-GEYXIOIISA-N 338.404 0.376 0 1 ECAF CCCCCCOCCCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO 1857558276 RCXJPSZNTHETPE-QAETUUGQSA-N 333.469 0.513 0 1 ECAF CCCCCCOCCCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO 1857558280 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Cc1ccc(S(=O)(=O)N2N=Cc3ccc(N(C)C)cc3B2O)cc1 195131708 LROFAJGQGCRFOX-UHFFFAOYSA-N 343.217 0.787 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC[C@H]1CCCO1 618013477 SQHLSFIODJVVIH-CFAJVAMVSA-N 346.431 0.880 0 1 ECAF COc1cccc(OC)c1C(=O)N1CC(=O)N(C2CCC2)C[C@H](O)C1 299852302 QCATVZBNHDOUNH-CYBMUJFWSA-N 348.399 0.902 0 1 ECAF Nc1ncc(Br)c2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)[C@H]2C[C@H]21 1772600302 XJUUPHWULCINAO-MZFBDAEWSA-N 325.166 0.689 0 1 ECAF O=c1ccc2cc3ccoc3c(O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2o1 14885063 HBYXUKYDTXEALZ-JGLBJEFFSA-N 334.280 0.357 0 1 ECAF endogenous,in-man O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1/C=C/Br 3787114 MHIWAWLDGNOCRU-PIXDULNESA-N 349.206 0.260 0 1 ECAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cccn3)[C@@H]2O)cc1 2356424170 PTVYVJYRLQSORQ-UUAJXVIYSA-N 331.372 0.707 0 1 ECAF NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N 84602536 HJPSTKDYBOZZJA-UHFFFAOYSA-N 335.751 0.966 0 1 ECAF CSCCCCCC(=N)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238770662 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C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ncco2)c2c(N)ncnc21 84711308 GBQGCDKSTDXOAT-FTTKWNSESA-N 349.322 0.647 0 1 ECAF CC(C)=CCn1c(OC[C@@H]2CCCN2)nc2c1c(=O)n(C)c(=O)n2C 96916215 CVJWBMIJZVYAIY-LBPRGKRZSA-N 347.419 0.531 0 1 ECAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](O)[C@@H](O)CO)N1 587830577 DNPZRTATJGLXGM-UCOCJTBJSA-N 334.185 0.878 0 1 ECAF COc1cccc2c1[C@]1(C)CO[C@@H]3[C@@H]4C[C@H](C(=O)O)[C@H](N4)[C@H](C2)N31 100303944 KMYNYFHDAUOYLL-BIRZAAPQSA-N 330.384 0.938 0 1 ECAF in-vitro O=C(N[C@@H]1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2C1)c1ccncc1 2356465918 LMVKDDJFTKQDDZ-RDBSUJKOSA-N 328.372 0.176 0 1 ECAF O=c1nc(Oc2cnn(CCN3CCOCC3)c2)[nH]c2cnccc12 222595518 GHYRIRPRPLDPMF-UHFFFAOYSA-N 342.359 0.639 0 1 ECAF O=C(O)CNCCNCc1nc2c(F)cnc(Br)c2[nH]1 587229090 NRKFNTVUNUPCOB-UHFFFAOYSA-N 346.160 0.623 0 1 ECAF CC(C)(C)c1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H](N)C(=O)O)cc1 1772585435 IMXJYHXRJLEZMJ-QWRGUYRKSA-N 344.389 0.128 0 1 ECAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 14443992 UNNZZQOFLFJJJZ-NSAPBPOKSA-N 341.360 0.139 0 1 ECAF endogenous,in-man Cc1cc2nc(SCc3[nH]c(=O)[nH]c(=O)c3Cl)[nH]c(=O)n2n1 103288886 HFJSJCMMILMKBW-UHFFFAOYSA-N 340.752 0.048 0 1 ECAF COCCN1C(=O)CO[C@@H]2CN(Cc3ccc(C(=O)O)cc3)C[C@@H]21 2356286500 ZVGJRKGOQRQRSA-LSDHHAIUSA-N 334.372 0.443 0 1 ECAF CN1C(=O)c2ccc(OC(=O)CCc3cnc(N)nc3)cc2C1=O 53312528 IGAWJHRNWMKAER-UHFFFAOYSA-N 326.312 0.823 0 1 ECAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@@H](O)[C@H]1O 26577156 SZBULDQSDUXAPJ-QOFRNUMZSA-N 349.391 0.182 0 1 ECAF CC(=O)OC[C@@H]1O[C@]2(COC(C)=O)OC(C)(C)O[C@@H]2[C@@H]1OC(C)=O 14719548 LEYROQNXDKXGLZ-KYEXWDHISA-N 346.332 0.291 0 1 ECAF biogenic CCOC(=O)CCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(C)=O 45497228 KGKCDSFXGGBAFP-INIZCTEOSA-N 348.399 0.762 0 1 ECAF Cc1ccc2nc(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c1 587220939 OQMVBBBGADJDSZ-ONGXEEELSA-N 348.359 0.175 0 1 ECAF CC(C)Oc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1 13743502 DCMRPHQMVPBKOO-UHFFFAOYSA-N 334.372 0.881 0 1 ECAF COc1ccc2c(c1O)[C@@]13CCN[C@@H](C2)[C@@H]1[C@H](OC)[C@H](O)[C@@H](O)C3 2356695568 MGGQYSQATPFJIW-KOIMWUBKSA-N 335.400 0.313 0 1 ECAF O=C1NC[C@H](NC(=O)Nc2cccc(Br)c2)C(=O)N1 210543741 JNWPMOMBWIXXMK-QMMMGPOBSA-N 327.138 0.779 0 1 ECAF CCOC(=O)Cc1nc2nc(N3CCC[C@@H](CO)C3)ccc2[nH]c1=O 82231525 CJDGWZJLBXGNLT-LLVKDONJSA-N 346.387 0.632 0 1 ECAF Cn1c(CC(=O)Nc2ccc(F)cc2)nc(N2CCOCC2)cc1=O 95574814 TUOUFUKPGBXBAB-UHFFFAOYSA-N 346.362 0.937 0 1 ECAF Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)O)O[C@@H]2CO)cc1 95675901 GUDXKJZEBVMQGW-KWCYVHTRSA-N 341.385 0.433 0 1 ECAF O=C(N[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12)c1cnccn1 96185960 RUNLHHFPPNANGT-MGPQQGTHSA-N 326.360 0.433 0 1 ECAF COC[C@@H]1O[C@H](S(=O)(=O)c2ccccc2)[C@H](O)[C@H](OC)[C@H]1OC 254114664 IWWOBHKWOARBGU-AIEDFZFUSA-N 346.401 0.223 0 1 ECAF CNS(=O)(=O)NCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 586941573 BGCBIJCYNCJCHU-UHFFFAOYSA-N 332.769 0.557 0 1 ECAF COc1cccc(CNC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1 5155487 XTCWZDFKBNCHLM-UHFFFAOYSA-N 338.389 0.355 0 3 ECAF Cc1no[n+]([O-])c1COc1ccccc1/C=C1\NC(=S)NC1=O 12561112 BJGFRUXVBYNCNU-POHAHGRESA-N 332.341 0.541 0 3 ECAF CO[C@@H]1O[C@H](COc2nc(N)nc3nc[nH]c23)[C@H]2OC(C)(C)O[C@@H]12 201303560 FPLJRJIYPOHRBH-WOUKDFQISA-N 337.336 0.205 0 1 ECAF CCOC(=O)C1=CNS(=O)(=O)N[C@@H]1c1ccc(C(=O)OC)cc1 61958773 ARTQQCAZSBRVRT-GFCCVEGCSA-N 340.357 0.399 0 3 ECAF Cc1cccc(C)c1NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1 95557790 QCDYVPJGOGJLNH-UHFFFAOYSA-N 335.385 0.751 0 1 ECAF CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CC2CC2)O1 95884677 NXJCBYVDQBKUGY-JONQDZQNSA-N 326.437 0.484 0 1 ECAF CC(=O)O[C@@H](C)[C@H](/C=C/[C@H](O)[C@H](O)[C@H]1CC=CC(=O)O1)OC(C)=O 238743235 RAZHULSADOGMPF-HUNMKENFSA-N 342.344 0.019 0 1 ECAF O=C(O)C[C@H](O)Cc1nc2cc(I)cnc2[nH]1 586892034 RXCCQMPITPMOCS-ZCFIWIBFSA-N 347.112 0.941 0 1 ECAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)N1CCNC(=O)C1)[C@@H](C2)C3=O 587442375 IVBDVTRJGNCJKI-SGTLLEGYSA-N 344.367 0.550 0 1 ECAF COC(=O)c1cc(OC)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC 205679325 QUJRCGVTZGFUEC-UHFFFAOYSA-N 340.284 0.842 0 1 ECAF NS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CCO)cc2)cc1 1857603746 XDPCPBJCZHDUJZ-UHFFFAOYSA-N 345.384 0.512 0 1 ECAF COC(=O)/C=C/c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 28862636 LGZYYCJEQTVEJH-QBODLPLBSA-N 342.307 0.274 0 1 ECAF NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1 13822158 WKLBCLNIAGUINH-UHFFFAOYSA-N 336.460 0.397 0 1 ECAF CCC(CC)O[C@@H]1C=C([S@](=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O 1857597026 IKQOHZZPYOCIDZ-YNEHKIRRSA-N 346.453 0.426 0 1 ECAF C[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC1C(C)(C)CCC1(C)C 26569118 SQLJHWMWPDFSIG-ZJUUUORDSA-N 327.425 0.624 0 1 ECAF Cc1ccc2c(c1)C=NN(S(=O)(=O)c1ccc(N)cc1Cl)B2O 195068345 DPVJTJAWGUBRRY-UHFFFAOYSA-N 349.608 0.957 0 1 ECAF C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccco2)c2c(N)ncnc21 84672423 DSWSNGVGVYOVPY-QTDMDRALSA-N 346.343 0.275 0 1 ECAF CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCCc1ccccc1 96916957 UVOKEKWPZOZKMK-INIZCTEOSA-N 336.432 0.621 0 1 ECAF COC(=O)C[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C 103239061 VHQHZJZEZIDPLM-LVLWZLKYSA-N 325.361 0.291 0 1 ECAF CN1CC(=O)N([C@@H]2CCCNC2)Cc2c(NC3CCC3)ncnc21 299852376 QZSJWYKHBKSPKA-CYBMUJFWSA-N 330.436 0.971 0 1 ECAF CC(C)C[C@@H]1C(=O)N([C@H](CO)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473198677 ULAHURMFRLEUCJ-MJBXVCDLSA-N 335.356 0.952 0 1 ECAF CNC[C@@H](O)COc1ccc(S(=O)(=O)N[C@H](C)C(C)C)cc1 1857537411 PBKYNMZNBFRMMJ-CHWSQXEVSA-N 330.450 0.969 0 1 ECAF N=C(N)NCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)O 14684939 FPHMINSAFYECIE-ZDUSSCGKSA-N 329.360 0.681 0 1 ECAF biogenic O=C1NC(=O)[C@@](CN2C[C@@H]3CCCN3C2=O)(c2ccc(F)cc2)N1 49126060 RAEHZADZKOMXFG-BLLLJJGKSA-N 332.335 0.760 0 1 ECAF CCCCN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1n1nc(C)c(C)c1C 618014506 UFTXOCBDUYLPDZ-GZBFAFLISA-N 334.424 0.846 0 1 ECAF O=C(NC1CCCC1)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 20510925 JEACPFXNHRTPAL-ZDUSSCGKSA-N 345.465 0.334 0 1 ECAF CCOCCOC(=O)C(=O)Nc1nc(-c2cc(CO)on2)cs1 27709524 ZPSGPRIFKYQLDT-UHFFFAOYSA-N 341.345 0.809 0 1 ECAF C[C@H](O)[C@@H]1C=CC(=O)O[C@@H](C)[C@@H](O)C=CC(=O)O[C@H](C)CC(=O)O1 2356721534 IGBLHBGVKNSTOR-MOLYVOAJSA-N 342.344 0.019 0 1 ECAF CCc1nc(C(=O)N[C@H](C)C(=O)N[C@@H]2CCCCNC2=O)cs1 82070534 XLYAWLIQXSXKGG-NXEZZACHSA-N 338.433 0.609 0 1 ECAF N[C@H]([C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)[C@@H](O)[C@H](O)CCO 587512503 YJGAPHFAIVSMNN-XBVQOTNRSA-N 335.400 0.331 0 1 ECAF Cc1nnc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 4124935 UOFDBQWYQZKOBZ-QCMRWSPLSA-N 332.385 0.982 0 1 ECAF NC[C@H]1CCCN(c2ccncc2NC(=O)c2nccnc2N)C1 103237659 DBFVYHGYASQAJI-LLVKDONJSA-N 327.392 0.881 0 1 ECAF COC(=O)CC[P@](=O)(O)[C@H](CCc1ccccc1)NC(=O)CN 26840021 GWLXKYUBSSNZRI-CQSZACIVSA-N 342.332 0.854 0 1 ECAF O[C@@H]1[C@H](NC2CCOCC2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356297445 ULUFSATXAAXDHO-RGDJUOJXSA-N 329.784 0.331 0 1 ECAF CCOCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@](C)(O)C[C@@H]2O)OC1=O 2356640704 NQJAGJJBDQOCPP-KSHAWTQOSA-N 340.372 0.534 0 1 ECAF CN(C)Cc1cn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCc2ccccc2)nn1 2356870542 XSOAQIZIWUYRRV-TVFCKZIOSA-N 343.431 0.837 0 1 ECAF CO[C@H]1O[C@H](COc2nc(N)nc3[nH]cnc23)[C@H]2OC(C)(C)O[C@@H]12 33836691 FPLJRJIYPOHRBH-PPSWKLDYSA-N 337.336 0.205 0 1 ECAF C[n+]1c(/C=C\CNC(=O)c2cc(Br)c[nH]2)c[nH]c1N 138682603 PZFNTVICTHOMTQ-IHWYPQMZSA-O 325.190 0.955 0 1 ECAF COCC(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)NC3CCCCC3)CO[C@H]21 25212877 PUHDPHZYUZGTAE-PAPYEOQZSA-N 342.392 0.343 0 1 ECAF biogenic OCc1nccc(N2CCN(c3nc(Cl)nc(Cl)n3)CC2)n1 13472144 ABOAIPXNJBOFBA-UHFFFAOYSA-N 342.190 0.787 0 1 ECAF CC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@H](OC(C)=O)C[C@@H]1OC(C)=O 14961763 JJAOMYQKKULUKW-IGQOVBAYSA-N 332.305 0.091 0 1 ECAF biogenic Cc1cn([C@@H]2C[C@@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O 27718151 NGGASHOTQGRVLP-KFWWJZLASA-N 332.356 0.710 0 1 ECAF Cc1cn([C@H]2C[C@@H](O)[C@H](OCCc3ccccc3)O2)c(=O)[nH]c1=O 29341480 QWKLAUCYLYKQHF-IIAWOOMASA-N 332.356 0.710 0 1 ECAF O=C1C[C@H](O)[C@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@H]1O 13383708 QJFDNLWGPQQYCU-KURKYZTESA-N 344.363 0.905 0 1 ECAF biogenic C[C@H]1CNc2c(NCC3CC3)c(=O)n(CCN3CCOCC3)c(=O)n21 82211737 DEGGQSAQJCWJDE-LBPRGKRZSA-N 349.435 0.151 0 1 ECAF COC(=O)c1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cn1 587202337 CZEVUZIDCGFWIF-JTQLQIEISA-N 347.375 0.823 0 1 ECAF O=C(C1CC1)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1 1772631380 SWBAIGUHQKNDFD-UHFFFAOYSA-N 348.384 0.219 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@]1(O)CCO[C@H]1O2 13308691 OZSVZTQMDLNGFU-DLBZAZTESA-N 346.291 0.841 0 1 ECAF endogenous,in-man CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1CC(=O)NCCN1CCCC1 25433990 VICGPJXUGQDVIV-LSDHHAIUSA-N 345.509 0.896 0 1 ECAF biogenic [O-][n+]1c(Cl)c(I)cc2nc(O)c(O)nc21 100846310 ZKAHFGURZMBCPR-UHFFFAOYSA-N 339.476 0.932 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NC(=O)C2CCCC2)[C@H]1O)c1ccncc1 2356465108 ZRWNWECIMQZOGJ-SOUVJXGZSA-N 333.388 0.246 0 1 ECAF CC(C)[C@H](Cc1ccccc1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 238764454 KWYIMRIRKKNLKX-DRBMSFERSA-N 340.372 0.163 0 1 ECAF C[C@H]1CN(C)C(=O)c2cc(N)ccc2O[C@@H]1CN(C)S(C)(=O)=O 95661314 VKFBFRVWOSJNAT-IINYFYTJSA-N 341.433 0.629 0 1 ECAF CCN1CC[C@]2(C(=O)N3CCOCC3)CCN(C(=O)NC)CC[C@@H]12 299843037 LFKOTACFKKCFMD-PBHICJAKSA-N 338.452 0.361 0 1 ECAF CC(=O)N[C@H](C(N)=O)[C@@H]1CCc2cc(OP(=O)(O)O)ccc21 13602656 BFEKEDSRSFIZNG-NEPJUHHUSA-N 328.261 0.178 0 1 ECAF CCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O 13778747 FIZVYICXTDGLOE-IACUBPJLSA-N 341.408 0.224 0 1 ECAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=O)[C@H]1NC(C)=O 1857774864 IOVLJLFEXFRWGR-RRFJBIMHSA-N 326.393 0.984 0 1 ECAF CSC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 58580961 RCDPXXDNDCJACU-CNJBRALLSA-N 343.401 0.466 0 1 ECAF COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCO2 40952562 CWDULFACOYCVBO-LBPRGKRZSA-N 327.358 0.366 0 1 ECAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCC1CC1 95601007 GFBXAGAOAWGXRH-BZUAXINKSA-N 347.415 0.636 0 3 ECAF CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNCC3)cc21 13649622 RJHHMCSQBDGMJM-UHFFFAOYSA-N 334.351 0.851 0 1 ECAF CN(C)Cc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1 13673781 BXKVPYZFERQXNF-UHFFFAOYSA-N 339.221 0.292 0 1 ECAF Cc1[nH]nc(O)c1[C@@H](c1cccc(F)c1)C1C(=O)NC(=O)NC1=O 1857748327 TUGIFLNTZBVMCK-SNVBAGLBSA-N 332.291 0.677 0 1 ECAF CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@@H]1O 2356295502 HVYUITFAJHRYAO-OOCWMUITSA-N 330.772 0.270 0 1 ECAF CNc1nc(NC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1 28386791 RGVNABACFYOFKS-UHFFFAOYSA-N 337.409 0.257 0 1 ECAF CCCCN1C[C@@H](Cn2nnc3c(N)nc(C4CC4)nc32)OCC1=O 84690966 TVDDTKOBIXXCAE-NSHDSACASA-N 345.407 0.708 0 1 ECAF O=C(NCC1(COc2ccccc2)C[C@H](O)[C@@H](O)C1)c1cnccn1 2356300531 NVDUINYJXYEAIJ-HOTGVXAUSA-N 343.383 0.787 0 1 ECAF COC(=O)c1ccccc1C(OC)=C1C(=O)O[C@@H](C(C)(C)O)[C@@H]1O 2356746322 NSSLCNKUPNAQRW-TZMCWYRMSA-N 336.340 0.888 0 1 ECAF CC[C@H](C)[C@H](NC(=O)C1CCC(CNC(=O)[C@H](C)N)CC1)C(=O)O 12886848 RRMCYVUOWFVYFQ-LFSIAQGGSA-N 341.452 0.872 0 1 ECAF biogenic Nn1c(-c2ccncc2)nn(CNCCN2CCOCC2)c1=S 45299079 UXHZUFDJSSVZMK-UHFFFAOYSA-N 335.437 0.069 0 1 ECAF O=C(O)[C@@H](O)[C@H](O)c1nc2cc(I)cnc2[nH]1 586891274 PNSPJRQHVXGTHX-WDSKDSINSA-N 349.084 0.041 0 1 ECAF Cc1ccc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c2n1 587221829 QPKGOLNKZYTOCU-WPRPVWTQSA-N 349.347 0.090 0 1 ECAF CC(C)(C)NC[C@@H](O)c1ccc(O)c([C@@H](O)CS(C)(=O)=O)c1 169346291 QLBWUZGJVQNKFQ-KGLIPLIRSA-N 331.434 0.892 0 1 ECAF Cc1ccccc1OCC(=O)NN1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 101032518 YSBRSZUDCWLCHW-NZBPQXDJSA-N 328.324 0.343 0 1 ECAF Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(O)C(F)F)O2)c(=O)[nH]c1=O 29250035 SYTJPCKJVFAMQN-SFYZADRCSA-N 338.203 0.723 0 1 ECAF CO[C@]1(C(C)C)NC(=O)[C@](O)(Cc2c[nH]c3ccccc23)NC1=O 13430478 CZKPEZCMZQJQAP-SJORKVTESA-N 331.372 0.644 0 1 ECAF biogenic CCc1nc(C(=O)N2CCC[C@H](C(=O)N3CCNCC3)C2)cs1 82069518 ZURNEWBOFVIGKQ-LBPRGKRZSA-N 336.461 0.990 0 1 ECAF C1CN([C@@]23O[C@]4(N5CCOCC5)[C@H]5[C@H]6C[C@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CCO1 195497554 PAVVWRIOHJQCFS-LJPGMBTKSA-N 330.428 0.461 0 1 ECAF COc1ccccc1CNC(=O)C[C@@H]1C=C[C@H](NC(C)=O)[C@@H](CO)O1 95907161 ZBSOSSUWVYAVHC-YQQAZPJKSA-N 348.399 0.522 0 1 ECAF CN(C)[C@H]1CCN(c2ccc3c(c2)O[C@@H]2CCN(C2)S3(=O)=O)C1 96019192 RWLGRVGEUMDDEU-UONOGXRCSA-N 337.445 0.982 0 3 ECAF C[C@@H](O)[C@@H](C)Nc1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1 584904674 BOQCFLZSDDGZTL-NXEZZACHSA-N 337.405 1.049 0 1 ECAF in-vitro Cc1c(F)ccc2c1[C@@](CO)(CN[C@H]1CCS(=O)(=O)C1)NCC2 962087289 BSIPSRBRYAPEAG-BBRMVZONSA-N 342.436 0.244 0 1 ECAF CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(C(F)(F)F)cn4[C@@H]3C[C@]21O 169326235 GSSNBESWGLFCQW-XBWDGYHZSA-N 330.266 0.276 0 1 ECAF COC(=O)C=C[C@H](O)CC[C@H](C)OC(=O)C=C[C@H](O)CC[C@H](C)O 2356719335 VEDYDEVHOOQRCN-BYNSBNAKSA-N 344.404 0.867 0 1 ECAF CO[C@@H]1C(=O)C[C@]2(O)C(=O)c3c(ccc4c3CCC4=O)[C@@]2(C)[C@H]1O 2356753892 NTYZCXLZYLQXOV-UBDQQSCGSA-N 330.336 0.349 0 1 ECAF Cn1cc([C@@H](NC(=O)c2nnc3n2CCCCC3)C2CC(O)C2)cn1 230612060 IXOJHDAIJXANTO-HGMXIMQMSA-N 344.419 0.980 0 1 ECAF O=C(NC1CCCCC1)N1CCN2C(=O)[C@H]3CCCN3C(=O)[C@@H]2C1 25412754 VVFPZMXKCKWEOR-KGLIPLIRSA-N 334.420 0.546 0 1 ECAF biogenic CN1CCN(c2ccccc2CNC(=O)CC[C@H](N)C(=O)O)CC1 473117819 IXBOVFSKPPQJQR-AWEZNQCLSA-N 334.420 0.247 0 1 ECAF Cn1c(=O)c2c(nc3n2CCN(c2cccc(F)c2)C3)n(C)c1=O 1857597414 KQGRGPHKPWPGOV-UHFFFAOYSA-N 329.335 0.593 0 1 ECAF Cc1ncc(COP(=O)(O)O)c(CNC(C)(C)C(=O)O)c1O 2046989 NHGDGJKONAZETF-UHFFFAOYSA-N 334.265 0.658 0 1 ECAF in-vivo COC(=O)C[C@H](OC)[C@@H]1O[C@H](c2ccccc2)[C@H](O)[C@@H]1OC(C)=O 2356540076 LHWIBJDDRHTINZ-RKOFLFEYSA-N 338.356 0.997 0 1 ECAF CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccncc2)[nH]c1=O 34987646 FZLYGPMAOTWRNY-QKPPEBSVSA-N 337.383 0.136 0 1 ECAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](O)[C@@H](O)CO)N1 587833444 NNLQKHQYLIONBI-OEQMDTDYSA-N 334.185 0.878 0 1 ECAF COCC(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@@H]1O 2356436645 UUUCKBDOPZBZMM-ZFWZSOMGSA-N 334.294 0.441 0 1 ECAF CC(C)CN[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@H](O)[C@@H]1O 2356344307 FTZSWRMLWFUNCF-TXCZRRACSA-N 331.420 0.696 0 1 ECAF O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@@H]1O)C1CCCC1 2356295430 VOJFEGMTXPLKLU-LUYZLQTOSA-N 334.420 0.572 0 1 ECAF Cc1[nH]n(-c2nc(O)c(-c3ccccc3)c(=O)[nH]2)c(=O)c1CCO 31870759 GFDUDSYUKFHLEV-UHFFFAOYSA-N 328.328 0.465 0 1 ECAF C[C@](O)(CC(=O)O)C[C@H](CF)O[P@@](=O)(O)OP(=O)(O)O 78937620 YGLNCOGHKIHKSA-IYSWYEEDSA-N 340.133 0.167 0 1 ECAF in-vitro OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOC1CCCC1 95556811 OOYUVEGZVRIXGJ-YYIAUSFCSA-N 331.453 0.265 0 1 ECAF Cn1ccc2c1c1c(Cl)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857587860 DLNOLRJXNFQUKA-FRJWGUMJSA-N 338.751 0.188 0 1 ECAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3nccn3C)[C@H](C)[C@H]12 27655755 BSQABNRQYMHMFB-JZSSXWJLSA-N 337.401 0.807 0 1 ECAF CN(C)C[C@@H](CO)Cn1c(N)nc2ccc3c(c21)C[C@@H](CO)CO3 64348978 JAUPGIWPZQXEHS-NWDGAFQWSA-N 334.420 0.332 0 1 ECAF O=C(CCCO)CCCCCC=CCC[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 2356458632 QBJZCPGUZSTYAG-XWTMOSNGSA-N 343.464 0.669 0 1 ECAF C[C@@]12C(=O)N(CCCO)CC(=O)N1CCc1c2[nH]c2ccccc12 2099526 TZZLRQLBLQJKMX-GOSISDBHSA-N 327.384 0.992 0 1 ECAF biogenic CO[C@@]1(CO)NC(=O)[C@](Cc2c[nH]c3ccccc23)(SC)NC1=O 1911575065 BXKVFFZQQTUGJE-CVEARBPZSA-N 349.412 0.351 0 1 ECAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C 95881184 VVUFUOZTGCJVTG-IPGUDWEGSA-N 331.416 0.563 0 1 ECAF C[C@H]1CN(C(=O)NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)C[C@@H](C)O1 169355752 OJUKEWNQLIYPTK-ZNSALQAWSA-N 326.349 0.210 0 1 ECAF CC(=O)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 2356465330 NSIVSHRRKXXDBP-QHSBEEBCSA-N 330.344 0.819 0 1 ECAF Cc1nnc(NC(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 3905715 SWUCPLYNXIWMBX-DTIDVZRVSA-N 347.400 0.775 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3c(C)noc3C)[C@H]2O)c1 2356295260 YETOTESQAMQPJW-CWVYHPPDSA-N 334.376 0.612 0 1 ECAF COc1ccc2c(CS(=O)(=O)NCCN(C)C)cc(=O)oc2c1 103249072 MXCJZDBGEQEWDW-UHFFFAOYSA-N 340.401 0.783 0 1 ECAF Cc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(C(C)C)cc1O 2356474262 KSNLTHGWURXRJK-LEOABGAYSA-N 328.361 0.003 0 1 ECAF CC(=O)N[C@H](CS[C@H]1CC(=O)O[C@H]1CCCCCO)C(=O)O 2356599615 GWNUOMGPRDRJEI-WOPDTQHZSA-N 333.406 0.546 0 1 ECAF O[C@H]1[C@H](NCc2cccnc2)C[C@@H](Cn2cc(C3CC3)nn2)[C@H]1O 2356630393 ODYFAAQDLPHPQH-ABFRBSLYSA-N 329.404 0.451 0 1 ECAF CC(C)=CCn1c(O[C@H]2CCNC2)nc2c1c(=O)n(C)c(=O)n2C 96916212 HGXDFOUTFNPJIF-NSHDSACASA-N 333.392 0.141 0 1 ECAF Cc1cc2nc(CN3CCCn4nc(CO)cc4C3)cc(O)n2n1 618020297 UXWOPUZKRMDWNY-UHFFFAOYSA-N 328.376 0.838 0 1 ECAF CC(C)[C@H](NC(=O)C1CCC(CNC(=O)[C@H](C)N)CC1)C(=O)O 15970809 IQJRXFRWOGDJHL-WTIISPKJSA-N 327.425 0.482 0 1 ECAF biogenic Cc1cn([C@H](C)OCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O 1862282 KFGGILSLAMVDCQ-NSHDSACASA-N 343.339 0.676 0 1 ECAF CC(C)C(=O)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@@H](O)[C@@H]1O 2356287206 FBJIRQFMUMIUGW-ABFRBSLYSA-N 349.431 0.268 0 1 ECAF COCCOCCOc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1 45288014 WYAXWBLKDMHQBH-UHFFFAOYSA-N 336.344 0.401 0 1 ECAF Cc1ncc(COP(=O)(O)O)c(CNCCCC(=O)O)c1O 13521244 DOHWOHSLOVXAFH-UHFFFAOYSA-N 334.265 0.659 0 1 ECAF in-vitro COC[C@@H]1C[C@H](NC(=O)Nc2ccc3c(c2)OCCO3)[C@@H](O)[C@@H]1O 2356314347 CHNWFKPNWPWSFB-YZENIEGJSA-N 338.360 0.336 0 1 ECAF CCCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(Cc3ccoc3)C2)C1=O 2356345100 VPNNFHDLSDBSNO-LSDHHAIUSA-N 347.415 0.438 0 1 ECAF CC(C)C[C@@H](NC(=O)C1CCN(C(=O)[C@H](N)C(C)C)CC1)C(=O)O 8235526 NPJXEELACYUTPJ-ZIAGYGMSSA-N 341.452 0.824 0 1 ECAF biogenic COCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)[C@H](C)CN2 82212338 VBWLJECBUIFBHP-LLVKDONJSA-N 344.371 0.895 0 1 ECAF CN(C)c1ncc(-c2ccncc2)nc1N1CCN(CCO)CC1 45393332 SRALEWJYPQQQEL-UHFFFAOYSA-N 328.420 0.719 0 1 ECAF COC(=O)c1ccc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2n1 587204946 VOXXMBLKHGDIKO-LLVKDONJSA-N 347.375 0.823 0 1 ECAF CCS(=O)(=O)NCCCc1nc2cc(C(=O)OC)ncc2[nH]1 586943586 FTOSFSSHCMSQDX-UHFFFAOYSA-N 326.378 0.616 0 1 ECAF CCOC(=O)[C@H]1CCNC(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587441461 UBAOLRTZUVIUNB-SEDUGSJDSA-N 345.351 0.881 0 1 ECAF CC[C@@]1(CC(=O)O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963204459 LVHKZYVXTXKTMK-XMZIXOGTSA-N 332.360 0.248 0 1 ECAF Cc1ccc(CCCc2cn3c(n2)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]3CO)cc1 169697540 FETSBCRHESSCQO-LUKYLMHMSA-N 332.400 0.669 0 1 ECAF CCN1C(=O)C[C@@H](C(=O)OC)[C@@H]1c1ccc(S(N)(=O)=O)cc1 1857545604 LTVLMZQCEKUIQB-YPMHNXCESA-N 326.374 0.417 0 1 ECAF O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@H]1O)c1cccnc1 2356585610 VTPDVUKKXYVHKN-VDERGJSUSA-N 343.387 0.091 0 1 ECAF CC(=O)OCCC(=O)[C@@H]1[C@@H]2CC[C@H](C)C[C@@H]2[C@H](O)[C@@H](O)[C@]1(C)O 2356790682 FVWHCISSWMJCBI-FHTUZTDYSA-N 328.405 0.664 0 1 ECAF CO[C@]1(Cc2ccccc2)NC(=O)[C@](O)(Cc2ccccc2)NC1=O 2356790928 GEVKFAKZACYOTQ-MOPGFXCFSA-N 340.379 0.749 0 1 ECAF CN(C)[C@H]1CCN(c2ccc3c(c2)O[C@H]2CCN(C2)S3(=O)=O)C1 96019212 RWLGRVGEUMDDEU-KBPBESRZSA-N 337.445 0.982 0 3 ECAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)o1 586931566 YSDIKJLFKJEZCP-UHFFFAOYSA-N 325.306 0.274 0 1 ECAF CS(=O)(=O)c1ccc(S(=O)(=O)c2cnc(CN)s2)cc1 1857544491 MRLYBPQXYAIYJO-UHFFFAOYSA-N 332.428 0.838 0 1 ECAF CC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)C[C@@]3(O)OC(=O)C(C)=C3[C@H](O)[C@@H]2[C@H]1C 1857747206 XNHIOJKILGMOBQ-HGVAZCOOSA-N 340.372 0.268 0 1 ECAF O=C(O)CCNC(=O)[C@H]1CCCN(C(=O)OCC2CCNCC2)C1 26402591 YCUMTXOGJSWWPO-ZDUSSCGKSA-N 341.408 0.426 0 1 ECAF O=C(C[C@]12CC[C@H](O)[C@@]1(C(=O)O)COC2=O)c1cc(O)ccc1O 2356728659 QNPQAWMNRANZDV-VBNZEHGJSA-N 336.296 0.440 0 1 ECAF CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)O 1532345 STWKKPXWUYGWTR-OUCADQQQSA-N 349.412 0.443 0 1 ECAF biogenic COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(CCO)C(=O)[C@@]31C 2110009 PJLMKHFTUKRDJF-GOSISDBHSA-N 343.383 0.611 0 1 ECAF biogenic Oc1ccc2cc1-c1cc(ccc1O)C[C@@H](O)C[C@H](O)[C@@H](O)[C@@H](O)C2 14856776 FECBGSZJXZAMNN-JNPHEJMOSA-N 346.379 0.697 0 1 ECAF biogenic CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1 95903779 PFGNXOLUMVWCDO-MJBXVCDLSA-N 348.465 0.141 0 1 ECAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)CC2=O 587485243 ULAMTOSTFWHPMC-VWGTXPCDSA-N 340.372 0.142 0 1 ECAF COC(=O)/N=c1\[nH]c2ccc(S(=O)(=O)/N=c3/cccc[nH]3)cc2[nH]1 5995594 ODZDDYJIBKGFPK-UHFFFAOYSA-N 347.356 0.781 0 1 ECAF COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)[C@H]1C[C@@H]1OC2=O 58534826 NAKLYQWJSWAGRL-WBNNCAPZSA-N 334.324 0.654 0 1 ECAF C[C@H](NC(=O)[C@@H]1CCCN1[C@H](CCc1ccccc1)C(=O)O)C(N)=O 26481048 WNNJXDIQECNRGK-AEGPPILISA-N 347.415 0.527 0 1 ECAF CC1(C)[C@H]2CC[C@@]1(C)[C@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C2 2356538710 NTOYHCBJHFKMNC-BDNKDIFVSA-N 330.377 0.110 0 1 ECAF CC(=O)O[C@H](C=C[C@@H]1OC(=O)C=C[C@@H]1O)C[C@@H](O)[C@H](C)OC(C)=O 2356686299 ZJUUDZGRQUKRFD-OWILRWKRSA-N 342.344 0.019 0 1 ECAF O[C@@H]1[C@@H](NC2Cc3ccccc3C2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356688016 ISHVMLBMFGUKJW-ILOCAZANSA-N 327.384 0.666 0 1 ECAF O=S(=O)(N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2O)c1cccc2cccnc12 2356814216 BYQHIFKJVDZYEC-HKCMKHECSA-N 336.369 0.040 0 1 ECAF C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587618245 STMRKRDKPZAWIC-PFWGERRVSA-N 346.335 0.825 0 1 ECAF Cn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O 1857621031 UOHXUNGICXZGJT-UHFFFAOYSA-N 331.401 0.906 0 1 ECAF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@H]12 2356838124 LQMGVAIARLXMTR-WTPMCQDGSA-N 341.820 0.819 0 1 ECAF O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1nccs1 95676266 RVRNWRREFDZYAW-IJLUTSLNSA-N 337.401 0.682 0 1 ECAF CNC[C@H]1Oc2ccc(NS(C)(=O)=O)cc2C(=O)N(C)C[C@H]1C 95662028 HLMFQRJIUBASQV-QMTHXVAHSA-N 341.433 0.747 0 1 ECAF Nc1ncnc2c1nc(N1CCCCC1)n2[C@@H]1SC[C@@H](O)[C@H]1O 653857963 PEVRFFGNXWTQLO-ZDSQKVDBSA-N 336.421 0.366 0 1 ECAF Cc1cc2c(cc1O)[C@](C[C@@H](C)C(=O)O)(C(=O)O)N[C@H](C(=O)O)C2 963512390 WDRORQNSWMODFZ-OEODGHQXSA-N 337.328 0.690 0 1 ECAF CSCCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356529560 KJPUBQHCMQSSNA-RUXWNWLUSA-N 325.452 0.030 0 1 ECAF CN(C)/C=C1\C[C@H]2C(=O)N(Cc3ccccc3)[C@H](N(C)C)N2C1=O 1911571615 ZNTBMVUPLXVODP-UINHPIIJSA-N 328.416 0.920 0 1 ECAF Cn1cc(CN2CCC[C@]3(COCCN(Cc4c[nH]nn4)C3)C2)cn1 96076424 CRZUSPWGWZWRCY-KRWDZBQOSA-N 345.451 0.653 0 1 ECAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1 257555809 UNNZZQOFLFJJJZ-UTOMHMCBSA-N 341.360 0.139 0 1 ECAF endogenous,in-man CCCCCCNC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 27711741 AIXQKCZCROQOJJ-MELADBBJSA-N 325.409 0.663 0 1 ECAF CNC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1 28644916 HIBWYVSXMWDZQR-UHFFFAOYSA-N 334.351 0.999 0 1 ECAF O=C(N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@H]1CO)c1ccncc1 95904547 PSJIEAHLYPCLTM-JYJNAYRXSA-N 347.415 0.636 0 1 ECAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1 257555808 UNNZZQOFLFJJJZ-KIHUBXBXSA-N 341.360 0.139 0 1 ECAF endogenous,in-man Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(N)ncnc2[nH]1 586930887 VAOYYQMVBCJATA-UHFFFAOYSA-N 334.361 0.470 0 1 ECAF CCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[nH]c2=O)cc1 12651072 MMOFBPZVDNNXQR-UHFFFAOYSA-N 328.321 0.702 0 3 ECAF CCCSC[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 169323036 JWLKSXNQUFIINT-YEZKRMTDSA-N 327.406 0.005 0 1 ECAF CNC(=O)NCc1ccc(OC[C@H](O)CNC(C)C)c(OC)c1 169336722 HTRVWYZDXKFDDG-CYBMUJFWSA-N 325.409 0.862 0 1 ECAF CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc2ccccc2c1 1464265 QKMSGRRTZKSWCS-FPSMNIFISA-N 347.367 0.162 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3CCN(C)CC3)[C@@H]2O)n1 2356297317 RMMVOYZDNYBUGA-XAJHFOFHSA-N 336.436 0.209 0 1 ECAF CCn1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2ccccc21 22939282 RARPXJOWWOXKNP-UHFFFAOYSA-N 331.420 0.628 0 1 ECAF CCc1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]13 2356333931 XTSZEJIKAFLTOT-IEFUQNQWSA-N 334.368 0.689 0 1 ECAF COc1ccc(C[C@H](NC(=O)[C@@H](C)N)P(=O)(O)O)cc1OC 26278907 SSTQSTWGTKIKNF-PRHODGIISA-N 332.293 0.214 0 1 ECAF Cc1cc(O)c(C(C)C)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356501371 XFPSRAYOBUHKRV-LEOABGAYSA-N 328.361 0.003 0 1 ECAF CCOC(=O)[C@@H](CC(=O)OC(C)C)c1cn(C)c(=O)n(C)c1=O 3844388 PTMMHJHISQDKHH-JTQLQIEISA-N 326.349 0.072 0 1 ECAF biogenic COCC(=O)N[C@@H]1CCN2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2C1 8205881 RLQSQSUSTLEPMP-DGCLKSJQSA-N 335.335 0.888 0 1 ECAF biogenic CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)CN1CCC(=O)NC1=O 215218270 FLCGUOROQYVKHK-CQSZACIVSA-N 328.328 0.536 0 1 ECAF OC[C@@H]1O[C@@H](n2c(Br)nc(Cl)c2Cl)[C@@H](O)[C@H]1O 40538062 WZXKHIXADNGQNQ-PBGVKQQHSA-N 347.980 0.564 0 1 ECAF NCCOC(=O)CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084849 QAAUHAGKQNDNKC-UHFFFAOYSA-N 333.300 0.302 0 1 ECAF COc1cc2ccc(=O)oc2cc1OC[C@H](O)CN1CCN(C)CC1 95590518 RNADXUCMIWICAU-CQSZACIVSA-N 348.399 0.789 0 1 ECAF CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1CC(=O)NCCN1CCCC1 25433988 VICGPJXUGQDVIV-HUUCEWRRSA-N 345.509 0.896 0 1 ECAF biogenic NC(=O)c1cccc(C[C@H](N)c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587259956 KJEXCCVJOCXZPF-ZDUSSCGKSA-N 348.370 0.880 0 1 ECAF CCOC(=O)CCCn1c(=O)c2nccnc2n(CC(C)C)c1=O 13745147 ZLCAXCWFIWBCBM-UHFFFAOYSA-N 334.376 0.953 0 1 ECAF CC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1 1857762967 ALOZTDREZBSYKI-UHFFFAOYSA-N 332.345 0.921 0 1 ECAF COc1ccccc1Sc1c(C)c(=O)[nH]c(=O)n1COCCO 6520210 UWJSDUZCLIJBEE-UHFFFAOYSA-N 338.385 0.971 0 1 ECAF O=C(NCc1ccco1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1 61928012 QCDMCHPTRZRHPH-IVZWLZJFSA-N 340.361 0.636 0 3 ECAF Cc1cccc(OCC2(CNCc3cnn(C)c3)C[C@H](O)[C@@H](O)C2)n1 2356489293 RCGBTWQCVZJORK-HOTGVXAUSA-N 346.431 0.794 0 1 ECAF COC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@H](CCN2CC(C)(C)C)N1C 2356819757 FEWIKYCBXRZLAQ-IPYPFGDCSA-N 325.453 0.859 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccc(F)cc2)[C@@H]1O)c1ccncc1 2356435233 VXEMMJIZWKLUQE-ULQDDVLXSA-N 345.374 0.869 0 1 ECAF C[C@@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)C(=O)N([C@H](C)C(=O)O)C3=O)O1 38929500 VQOAQUIDELNUAB-KCRUCZTKSA-N 349.295 0.486 0 1 ECAF CCN(c1nnc(S(N)(=O)=O)s1)S(=O)(=O)c1ccccc1 71281337 XQYIPYGGRWKXHQ-UHFFFAOYSA-N 348.431 0.401 0 1 ECAF CC(=O)N1C(=O)[C@@H]2CCCN2c2nc3ncc(C(=O)O)c(O)c3cc21 40567833 ZRZMKZVVWPUDPQ-JTQLQIEISA-N 342.311 0.896 0 1 ECAF C[C@@H]1N[C@@H](c2ncccn2)NC(=O)[C@H]1CC(=O)NC(C1CC1)C1CC1 618013246 PBMFFCMKOZJTLE-SIMVJXQJSA-N 343.431 0.894 0 1 ECAF CCCCCCN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1SCC(C)=O 618016117 UABIVUHDQKMOAU-SLEUVZQESA-N 342.465 0.954 0 1 ECAF CN(CC(=O)n1ncc2ccc(Cl)cc2c1=O)S(C)(=O)=O 587654966 QMFGCVHJGCRGKD-UHFFFAOYSA-N 329.765 0.582 0 1 ECAF Cc1ccc2nc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2c1 587218083 FETFYYIDIHCRMU-GXSJLCMTSA-N 348.359 0.175 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12C(=O)C(O)C2=O 587606750 FXOZZYKYHJKMDY-HUZSNBGSSA-N 326.260 0.605 0 1 ECAF Cn1nnc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1C(F)F 587128128 GRIVAFOTJARVIS-UHFFFAOYSA-N 328.304 0.943 0 1 ECAF CC(=O)O[C@@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O 14720699 AILCSCQIQZTQJR-GPEUJJIWSA-N 338.268 0.418 0 1 ECAF endogenous,in-man C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)C[C@H]2C)n1 27564547 MLHXTNONAIYIRS-CHWSQXEVSA-N 344.419 0.570 0 1 ECAF COC[C@]1(O)CC[C@H](C(C)C)[C@@H](C=C(CO)C(=O)O)[C@H]1C(=O)O 2356676765 XQFNJUGBCKSQRI-NFFDBFGFSA-N 330.377 0.750 0 1 ECAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccncc2F)[C@H]1O 2356684411 ORWUHQHPCGXQNI-LJIZCISZSA-N 334.351 0.541 0 1 ECAF COC(=O)[C@@H](Cc1ccc(O)cc1)N1C[C@@H](CO)O[C@H](OC)C1 72179570 KPERDEZRKBQFJI-ZNMIVQPWSA-N 325.361 0.142 0 1 ECAF CN1CCN(CC(=O)N2CCc3cccc4c3[C@H]2CNC4=O)CC1 43178846 REMUWNOWOGFYCE-OAHLLOKOSA-N 328.416 0.103 0 1 ECAF CSCCCCC(=N)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238770633 KJPUBQHCMQSSNA-URYVQPGZSA-N 325.452 0.030 0 1 ECAF Cc1cc(=O)oc2cc(NC(=O)CNCCS(=O)(=O)O)ccc12 1772634323 NTMQACORPNKLDJ-UHFFFAOYSA-N 340.357 0.517 0 1 ECAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCF)[C@@H](O)[C@H]1O 5163070 UWHBOQMWBBJYCL-QYVSTXNMSA-N 343.384 0.121 0 1 ECAF O=C(NCc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@H]1O 2356317510 XNWHSELZLIEQJL-SUJAAXHWSA-N 344.371 0.408 0 1 ECAF C[C@@H]1O[C@H](OC(=O)c2c[nH]c3cc(Cl)ccc23)[C@H](O)[C@H](O)[C@@H]1O 2356769317 BBKPPKNOPCGYQN-ZOORZKDFSA-N 341.747 0.806 0 1 ECAF CCCCCCn1cc(CN2C[C@H](N(C)C)CS2(=O)=O)nn1 96021006 TWPFBETZHMJNAF-AWEZNQCLSA-N 329.470 0.934 0 3 ECAF CC(C)[C@H](N)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587258458 CWOYJHDCXGTQMD-INIZCTEOSA-N 345.447 0.969 0 1 ECAF COC1=C(OC)[C@@](O)(CCn2cnc3c(Cl)ncnc32)OC1=O 13862802 UILAVAHJRSPXJN-CYBMUJFWSA-N 340.723 0.620 0 1 ECAF COc1ccc2oc(-c3nc(C(=O)NC(=N)N)c(N)nc3N)cc2c1 1857547032 SFRHTPHXWLHRCV-UHFFFAOYSA-N 341.331 0.686 0 1 ECAF N#CN1CC[C@H](NC(=O)[C@H]2CC(=O)N(Cc3ccc(F)cc3F)C2)C1 1857599713 ASCMMZDWRGMGAZ-JSGCOSHPSA-N 348.353 0.985 0 1 ECAF Cc1cc(C(=O)NCC2(COc3cccnc3)C[C@@H](O)[C@H](O)C2)no1 2356410340 IREUSDBGFFYPTL-HUUCEWRRSA-N 347.371 0.689 0 1 ECAF Cc1cc2cccc(C)c2cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356436685 WPJSPXRWMUIWMW-MDMSPXHWSA-N 334.368 0.635 0 1 ECAF COc1ccc(C(=O)NCCS(=O)(=O)NC[C@H]2CCCO2)cc1 4940972 IJFNGSJBEVYZSR-CQSZACIVSA-N 342.417 0.523 0 3 ECAF CN(C)Cc1ccc(CSCCNC2=NS(=O)N=C2N)[nH]1 25997436 LAHVZGLEKKWPDK-UHFFFAOYSA-N 328.467 0.247 0 1 ECAF COC[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 29570300 DRAXTOPVZLKYAZ-LBPRGKRZSA-N 325.361 0.956 0 1 ECAF O=C(NCCCCN=c1[nH]c2ccccc2[n+](=O)[nH]1)C(F)(F)F 377813291 GGRGXTFLOCBBDT-UHFFFAOYSA-O 330.290 0.770 0 1 ECAF CCS(=O)(=O)NCCCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 586944088 PZAOAPUAOCNTOL-UHFFFAOYSA-N 347.418 0.682 0 1 ECAF CN1CCC(N[C@@H]2CO[C@@H](CNC(=O)c3cccs3)[C@H]2O)CC1 2356287516 LAIWXHFVLUJKTB-IPYPFGDCSA-N 339.461 0.290 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc(N3C[C@H]4[C@H](N)[C@H]4C3)c(F)c2)C(=O)O1 101502826 PXLOZRJYERMRLK-BCUIYNNISA-N 348.378 0.680 0 1 ECAF Cn1ccnc1CN1CC[C@@H](CNS(=O)(=O)c2cccnc2)C1 67910152 MPTHCZOEIBKXBO-ZDUSSCGKSA-N 335.433 0.616 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NC(=O)c2ccccc2)[C@H]1O)c1ccncc1 2356759994 QFQLPUIKMWLADB-OWCLPIDISA-N 341.367 0.370 0 1 ECAF NC(=O)c1ccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)cc1 40576206 XRBXQTRAGQPFCM-UHFFFAOYSA-N 338.323 0.915 0 1 ECAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)CC)O1 95886476 UJPKIUVYSWGSQB-LJISPDSOSA-N 342.436 0.449 0 1 ECAF O=P(O)(O)C(Nc1ncnc2sccc12)P(=O)(O)O 95602787 UAUWBUMIATVJNP-UHFFFAOYSA-N 325.179 0.742 0 1 ECAF CC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)c1ccco1 1772594090 IAMFZBVVYSMZDZ-AWEZNQCLSA-N 336.436 0.540 0 1 ECAF CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)C[S@@](=O)C2 5663262 HXBHARZMXJZQFU-JOCHJYFZSA-N 329.378 0.728 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@]1(O)CCO[C@@H]1O2 13308689 OZSVZTQMDLNGFU-SJORKVTESA-N 346.291 0.841 0 1 ECAF endogenous,in-man O=C1NC(=O)/C(=C/CCNC(=O)c2cc(Br)c[nH]2)N1 14610470 YQZITYXENRLMTK-UQCOIBPSSA-N 327.138 0.620 0 1 ECAF N[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 1857544840 IDZXQGLHDGFSCV-JKOKRWQUSA-N 346.192 0.732 0 1 ECAF COc1cccc2cc(C(=O)NCNC(=O)CCN(O)C=O)oc12 1857644623 LMTOPUVETJLCPW-UHFFFAOYSA-N 335.316 0.483 0 1 ECAF OC[C@H]1O[C@@H](c2ncc(Cc3ccccc3)s2)[C@H](O)[C@@H](O)[C@@H]1O 58592391 BSYYGZFJQIYYIE-UXXRCYHCSA-N 337.397 0.249 0 1 ECAF CCn1c(=O)n(CC)c(=O)n([C@@H](Cc2ccccc2)C(=O)O)c1=O 64596868 CEXSUYCTNHXLNR-LBPRGKRZSA-N 333.344 0.080 0 1 ECAF O=C(O)[C@@H]1O[C@H](Sc2nc3ccccc3s2)[C@H](O)[C@H](O)[C@H]1O 2356654026 VDHSIRGTLHMXEI-SANCVJEGSA-N 343.382 0.281 0 1 ECAF Cc1cn([C@H]2C[C@H](O)[C@@H](OCCc3ccccc3)O2)c(=O)[nH]c1=O 29338457 QWKLAUCYLYKQHF-LZWOXQAQSA-N 332.356 0.710 0 1 ECAF O=S1(=O)C[C@H](N2CCOCC2)[C@@H](COCc2ccccc2)N1 95569554 QEYKXYTWDJULJV-CABCVRRESA-N 326.418 0.206 0 3 ECAF CC1CCN(C(=O)[C@@H]2SN[C@@H]3C(=O)N(C4CC4)C(=O)N[C@@H]32)CC1 618016418 MZUICZHURDABDP-SDDRHHMPSA-N 338.433 0.316 0 1 ECAF COC(=O)c1cc2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2cc1OC 587970461 HUGMUXBVUGRLEF-RTCCRHLQSA-N 334.284 0.857 0 1 ECAF CCCCNC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CC(=O)OCC)C(=O)[C@H]13)O2 101421508 SDRLYENAAMMRGC-PLNCSYRRSA-N 336.388 0.248 0 1 ECAF CCn1nc(C)cc1C(=O)N[C@@H]1[C@H](c2cncnc2)C[C@H](O)[C@H]1O 2356769245 ZHABPUSSMLDADD-SPWCGHHHSA-N 331.376 0.009 0 1 ECAF COc1cccc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 238785579 UIOWUAJVCKFSAW-USACIQFYSA-N 336.340 0.027 0 1 ECAF COc1ncccc1CN1C[C@H]2COC[C@@]2(COCC(=O)N(C)C)C1 299843081 LYDBDYAPMONIOP-MAUKXSAKSA-N 349.431 0.643 0 1 ECAF C[C@@H](F)[C@H](N)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587122583 FMQQPFWIEGPUGO-ABAIWWIYSA-N 349.410 0.671 0 1 ECAF C[C@@H]1CCN2C[C@@]34C[C@]5(CC(=O)N(C)C5=O)C(C)(C)[C@@H]3C[C@@]12C(=O)N4 2356374976 LPWPZCOVXHWBIP-DLGUWMMESA-N 345.443 0.761 0 1 ECAF COC(=O)CCC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(C)=O 40936981 IXOLCUMPPMPAOI-OAHLLOKOSA-N 334.372 0.372 0 1 ECAF CC(C)(CO)NC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O 42964324 HFFHBACRJQDFIF-UHFFFAOYSA-N 343.383 0.988 0 1 ECAF O=C1N([C@H]2C[C@H](O)[C@@H](CO)O2)C=C[C@](O)(c2ccccc2)C1(F)F 45506082 CEEQRMHPAJAMPA-JLNYLFASSA-N 341.310 0.334 0 1 ECAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)c1cnccn1 95904359 UJBVPSVPZHOSAF-GUTXKFCHSA-N 348.403 0.031 0 1 ECAF OC[C@H](Oc1ccccc1)[C@H](O)[C@@H](O)[C@H](CO)Oc1ccccc1 263598544 HZEUZRGFDZJRTD-XSLAGTTESA-N 334.368 0.588 0 1 ECAF COC[C@@H]1CN(C(C)=O)CCN1S(=O)(=O)c1ccc(F)cc1 1772570938 QEOYWLVJFKMFBQ-ZDUSSCGKSA-N 330.381 0.694 0 1 ECAF OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O 13673098 JSFKOCPRLXYUNH-DSPGLSBSSA-N 346.318 0.244 0 1 ECAF CCOC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 14443990 UNNZZQOFLFJJJZ-XNHWVXRISA-N 341.360 0.139 0 1 ECAF endogenous,in-man C[C@@H]1CCN2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4 2356374978 LPWPZCOVXHWBIP-OSAYUINNSA-N 345.443 0.761 0 1 ECAF COC(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2CC(C)(C)C)N1C 2356819758 FEWIKYCBXRZLAQ-NFAWXSAZSA-N 325.453 0.859 0 1 ECAF CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O 196564260 PMMMQRVUMVURGJ-XUXIUFHCSA-N 341.452 0.966 0 1 ECAF O=C1c2ccc(O)cc2O[C@](CO)([C@H](O)CO)[C@H]1c1ccc(F)cc1 587358754 XCNRBSFYKDLZCG-SOLBZPMBSA-N 348.326 0.975 0 1 ECAF Cc1ccc2c(c1)ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O 5892588 HGUDFQQPANTQEU-LPWJVIDDSA-N 344.260 0.073 0 1 ECAF in-vivo C[C@]1(O)[C@@H](n2cnc3c(-c4ccsc4)ncnc32)O[C@H](CO)[C@H]1O 28353776 AQPJUXLVPDUTLI-QBXIECCESA-N 348.384 0.556 0 1 ECAF CCS(=O)(=O)N1CC(=O)N(Cc2ccccc2OC)C[C@@H](O)C1 105846460 YNPNTLDJMMBJQK-CYBMUJFWSA-N 342.417 0.050 0 1 ECAF NS(=O)(=O)c1ccc(CCON2C(=O)c3cccnc3C2=O)cc1 27520740 VBICPTPNMWYQDA-UHFFFAOYSA-N 347.352 0.499 0 1 ECAF COc1ccc(S(=O)(=O)N2C(=O)N[C@H](OC)[C@H]2OC)c(OC)c1 73310631 JLEKDBKEWWHTAL-VXGBXAGGSA-N 346.361 0.363 0 1 ECAF C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccn[nH]2)c2c(N)ncnc21 84690191 SOKHFWGXMBUNEN-NZQZLILVSA-N 348.338 0.382 0 1 ECAF O=C(OC[C@H](O)Cn1cc(CN2CCOCC2)nn1)c1ccccc1 82157415 MONBVPJPJPMDBY-MRXNPFEDSA-N 346.387 0.328 0 1 ECAF N=C1N[C@@H](C23CC4C[C@](O)(C2)C[C@@](O)(C4)C3)C(=O)N2[C@H]3C[C@H]3C[C@H]12 299853253 IJVVVHQBNWXMNQ-RWVCQUMWSA-N 331.416 0.371 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1OCC1CCCCC1 5955976 VKYFOMLGBXMJCM-FPMFFAJLSA-N 340.376 0.136 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC3CCN(C)CC3)[C@H]2O)n1 2356297316 RMMVOYZDNYBUGA-UUAJXVIYSA-N 336.436 0.209 0 1 ECAF Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)Cc1ccccc1 29332332 WKDNJHAMSPAKEX-SBDDDAINSA-N 329.356 0.105 0 1 ECAF CNC[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C 61945402 FOLOUAULJSJVDY-NFAWXSAZSA-N 339.440 0.022 0 3 ECAF CC(C)(C)OC(=O)[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)O[C@H]12 26288864 ONVGTUYKIDJTLN-LPBBDHJYSA-N 341.360 0.846 0 1 ECAF C[C@@H]1O[C@@H]2[C@@]34C(=O)OCC=C3[C@H]1[C@H](O)[C@@]21COC(=O)C=C1C[C@@H]4C 2356875304 ZOMONOBBDIMDPG-GHPZMKSYSA-N 332.352 0.743 0 1 ECAF C[C@@H]1O[C@@H]2[C@@]34C(=O)OCC=C3[C@H]1[C@@H](O)[C@@]21COC(=O)C=C1C[C@@H]4C 2356875305 ZOMONOBBDIMDPG-JVCGJWPISA-N 332.352 0.743 0 1 ECAF CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)[C@H](C)N)CC1)C(=O)O 8235524 UJDJYHZDBPMRGT-GFJIZPEISA-N 341.452 0.872 0 1 ECAF biogenic CCS(=O)(=O)N1CCO[C@H]2[C@H](OCCCn3cccn3)CC[C@H]21 299843304 QGXPJESRCPGPQC-RBSFLKMASA-N 343.449 0.871 0 1 ECAF CCS(=O)(=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1 587228287 AOTCZWZVVBHANJ-UHFFFAOYSA-N 340.405 0.120 0 1 ECAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OCC(N)=O)n1 2356364727 XEHJIHFWAFZHOY-XYHOJCAOSA-N 336.392 0.223 0 1 ECAF Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 84672414 SAFLKKGMJZQGAJ-MBMVNNNZSA-N 342.355 0.292 0 1 ECAF CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CC2CC2)O1 95884684 NXJCBYVDQBKUGY-FXUDXRNXSA-N 326.437 0.484 0 1 ECAF Cc1cc2cccc(C)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238760464 WPJSPXRWMUIWMW-UYTYNIKBSA-N 334.368 0.635 0 1 ECAF C[C@@H]1[C@@H](NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)CCC[C@H]1C 253920621 HVDSAAYCEAZJEP-WOPDTQHZSA-N 328.438 0.971 0 3 ECAF COC[C@@H](C)NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1 1772582083 MVGPKVREYYODTR-SNVBAGLBSA-N 334.380 0.951 0 1 ECAF Cc1cn([C@H]2C[C@H](O[C@@H]3CCCCO3)[C@@H](CO)O2)c(=O)[nH]c1=O 17218949 OXJNHJLFDYNDBW-UMSGYPCISA-N 326.349 0.037 0 1 ECAF COCc1cn(C[C@@H]2C[C@H](NC(=O)CC(C)(C)C)[C@@H](O)[C@H]2O)nn1 2356315336 OSNPBTHYDYLUIC-HQRZJTNHSA-N 340.424 0.087 0 1 ECAF Cc1cn([C@H]2C=C[C@@H](COC(=O)C3=CN(C)C=CC3)O2)c(=O)[nH]c1=O 3787660 FDGMLYWKDUYVBL-UONOGXRCSA-N 345.355 0.575 0 1 ECAF CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O 4355442 OSLMBHQGRIHGQK-HNNXBMFYSA-N 331.372 0.894 0 3 ECAF COC(=O)c1ccc(OC[C@@H](O)CNCCN2CCOCC2)cc1 40620391 DGUBMWLOEZUOAQ-HNNXBMFYSA-N 338.404 0.135 0 1 ECAF C[C@]1([C@@H](O)[C@H](O)CO)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587617945 RRUCODQMCCMZBK-ASZQFPGMSA-N 346.335 0.827 0 1 ECAF Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](COC(=O)c3ccccc3)O[C@H]12 5276951 OEZLBICZCOZJID-GUIRCDHDSA-N 344.323 0.428 0 1 ECAF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(COC(=O)C(=O)O)[C@@H]12 14498776 ZQSFAFPMECAWPM-BPNCWPANSA-N 332.308 0.948 0 1 ECAF in-vitro Cc1cn([C@@H]2C[C@H](O[C@H]3CCCCO3)[C@H](CO)O2)c(=O)[nH]c1=O 105508198 OXJNHJLFDYNDBW-CYDGBPFRSA-N 326.349 0.037 0 1 ECAF C[C@H](c1ccccc1)n1cc(C(=O)NCCN2CCOCC2)nn1 26440281 NLHWMEWMHJEJLD-CQSZACIVSA-N 329.404 0.949 0 3 ECAF CC[C@H](O)C(C)=C[C@H](C)C(=O)NCC(=O)[C@H](C)[C@H](O)[C@@H](C)C(=O)O 2356791231 IMRHMSHHXXIIPX-AIUMHDJVSA-N 343.420 0.743 0 1 ECAF CCCCCCNC(=O)n1cc(N2CCN(C)CC2)c(=O)[nH]c1=O 95589800 CRVXCAMRLXJUKG-UHFFFAOYSA-N 337.424 0.426 0 1 ECAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)O)O[C@H]2CO)cc1 95675145 BRLNHSCHDPURAU-BNOWGMLFSA-N 343.401 0.657 0 1 ECAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2c(O)nc(O)nc2[nH]1 587225789 UJORSNVLEZCXCK-MRVPVSSYSA-N 329.316 0.848 0 1 ECAF COc1ccc2c(c1)=C/C(=C1/N=C(c3ccc(F)cc3)ON1)C(=O)N=2 100435462 BPQVFNQGESEQSE-JQIJEIRASA-N 337.310 0.968 0 3 ECAF CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 2356467089 CAHCESMRCVPALB-BPKGMFCQSA-N 340.372 0.080 0 1 ECAF CCOC(=O)C1=CNS(=O)(=O)N[C@H]1c1ccc(OC(C)=O)cc1 61958767 YAZKHCSFXJSSFO-ZDUSSCGKSA-N 340.357 0.538 0 3 ECAF C[C@@H]1CC[C@H](C(=O)NS(=O)(=O)c2cccc3cnccc23)C(=O)N1 618013236 KREYOUYRFILBDT-MFKMUULPSA-N 347.396 0.954 0 1 ECAF C[C@H]1CC[C@@H](C(=O)NS(=O)(=O)c2cccc3cnccc23)C(=O)N1 618013235 KREYOUYRFILBDT-GXFFZTMASA-N 347.396 0.954 0 1 ECAF O=C1C[C@H]2[C@H](CCN2C(=O)c2ccccc2)N1CCN1CCOCC1 299843541 TZAOKXBJLPSADT-IRXDYDNUSA-N 343.427 0.834 0 1 ECAF O=C(c1ccc(Cl)cc1)N1CCN(c2nnc3nncn3n2)CC1 653827909 IRKWILRVCBLTMO-UHFFFAOYSA-N 344.766 0.530 0 1 ECAF COc1ccc(S(=O)(=O)Cc2nc3c(O)nc(N)nc3[nH]2)cc1 586920532 MIEINNFXQNZZIC-UHFFFAOYSA-N 335.345 0.623 0 1 ECAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ncc[nH]c-4n3)c2N)C1 586955388 PUAFRUIYLVZWSE-UHFFFAOYSA-N 344.400 0.871 0 1 ECAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@@](O)(O3)[C@H](C)C[C@H]2O)OC1=O 2356764780 LGGOIMAXQUUDCN-WHPIHMSWSA-N 338.356 0.945 0 1 ECAF CO[C@@H]1C(=O)CC[C@]2(O)C[S@@](=O)[C@H](CC=C(C)C)[C@](C)(O)[C@@]12O 238770361 BSYVISHSTILZRG-FSDHYTFWSA-N 346.445 0.065 0 1 ECAF COC(=O)[C@@]12COC[C@@H](C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C1)N2 587400717 NRHOLVNROCBNMI-AFBMGJRZSA-N 346.383 0.975 0 1 ECAF C[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962760142 DDSLYEDRLHFSGN-QJUPVNSNSA-N 333.306 0.476 0 1 ECAF CC(=O)N[C@@H](CCCN1C(=O)c2ccccc2C1=O)c1nnn(C)n1 1031660 UVAFQJPNVOKKIC-ZDUSSCGKSA-N 342.359 0.464 0 3 ECAF COCCOCC1(CNC(=O)c2ccc(F)cc2)C[C@@H](O)[C@H](O)C1 2356298417 BOPQTZLCVVLIJZ-HUUCEWRRSA-N 341.379 0.721 0 1 ECAF C[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)NC1C(C)(C)CCC1(C)C 26569124 SQLJHWMWPDFSIG-NXEZZACHSA-N 327.425 0.624 0 1 ECAF CC(C)NC(=O)NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@H]1O 2356534113 HBLLBWKHWWBADU-FRRDWIJNSA-N 335.395 0.990 0 1 ECAF COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2cccs2)CN1C(C)=O 8644017 NSWNOINAKSMWSQ-UWVGGRQHSA-N 332.403 0.189 0 1 ECAF biogenic CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2 141431744 ALQWQVLQHXAWBI-DMJFASIZSA-N 336.340 0.899 0 1 ECAF CO[C@H]1CCC[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963218839 JJDSHWIZSZOYPJ-DGBRYZOVSA-N 344.415 0.952 0 1 ECAF Cc1cn([C@@H]2C[C@@H](N(O)Cc3ccccc3)[C@H](CO)O2)c(=O)[nH]c1=O 5841949 IGGPQIKMNQRCLB-ILXRZTDVSA-N 347.371 0.385 0 1 ECAF C[C@@H]1NC(=O)CCCCCCC[C@H](C(=O)O)NC(=O)[C@H](C)NC1=O 13489563 BBWRIUCCLCCEBH-SDDRHHMPSA-N 341.408 0.310 0 1 ECAF O=C(O)CSc1nnc(Cn2nc(O)c3ccccc3c2=O)o1 1857541129 ATOLYIVKLFJNLM-UHFFFAOYSA-N 334.313 0.710 0 1 ECAF CC(=O)OCCCCC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H]2CC[C@H]1O2 2356415141 AXMYBKVKZPWGTH-PRLTYNAASA-N 344.404 0.941 0 1 ECAF CS(=O)(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@@H]2C1 2356533846 AXNUIMOKDIACGN-CYBMUJFWSA-N 327.381 0.707 0 1 ECAF CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2356753357 RFCBNGZAASIQGL-QKGCVVFFSA-N 348.348 0.189 0 1 ECAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccc(CO)o2)[C@@H]1O 2356847293 OVRWTGPTTWSLFB-OWYFMNJBSA-N 326.393 0.057 0 1 ECAF COC(=O)[C@@H]1c2c(oc3cc(CO)cc(O)c3c2=O)OC=C[C@@H]1O 49088031 NBOZNTDXJMLWMT-UFBFGSQYSA-N 334.280 0.515 0 1 ECAF Cc1ccc(S(=O)(=O)NN2C(=O)C(=O)N=C2c2ccccn2)cc1 40380320 MLTGLGWODNJKFG-UHFFFAOYSA-N 344.352 0.399 0 1 ECAF Cc1c(O)cc(C(C)C)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257464319 KKDBPBRQLCHZDX-QMHWVQJVSA-N 328.361 0.003 0 1 ECAF endogenous,in-man CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@@]3(O)[C@@H]21)OCO5 59085633 SFXPHQQLLAZNSN-LDXOSZSPSA-N 331.324 0.147 0 1 ECAF CCCN1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 36126804 INQTYRGZMIKIOH-UHFFFAOYSA-N 336.421 0.379 0 3 ECAF CCSc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nsc12 31871033 HQOVFJJHZKZBQH-QDLMAJBCSA-N 329.403 0.352 0 1 ECAF Cc1cccc(OCC(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 36246495 ARPUQGRHGQAJPR-IKARSPCKSA-N 328.324 0.343 0 1 ECAF CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2cccnc2)c1=O 1911572724 JPKQWGJWWWXQCQ-UHFFFAOYSA-N 340.383 0.934 0 1 ECAF O=C(O)[C@H](O)[C@H](O)c1nc2cccc(I)c2[nH]1 586885396 CDJPYYVQUKXSTI-JGVFFNPUSA-N 348.096 0.646 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN3C(=O)CO)C(=O)O1 3795943 WKRFERLNJPHDOT-ZDUSSCGKSA-N 333.344 0.029 0 1 ECAF investigational Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cc3occc3n12 20416691 PTXANVAPFPISLR-UHFFFAOYSA-N 329.360 0.325 0 1 ECAF CO[C@@H]1C[C@]23C(=C[C@H]1O)[C@H](O)CN2CCc1cc2c(cc13)OCO2 2356470660 BKGMQYBWYBLLRH-DTDBQYNISA-N 331.368 0.549 0 1 ECAF CN(C)CCN(C)[C@H]1CN(Cc2ccc(F)cc2)S(=O)(=O)C1 72136276 IWPNSAKCNBKSHP-HNNXBMFYSA-N 329.441 0.833 0 3 ECAF CC1(C)[C@H]2CC[C@]1(C)[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2 48547273 NTOYHCBJHFKMNC-LIRJPKHXSA-N 330.377 0.110 0 1 ECAF CCCNC(=O)N[C@H]1CC[C@@H](CC(=O)NC2CCC2)O[C@@H]1CO 95676370 YUDVUYFJPOOWEQ-MELADBBJSA-N 327.425 0.663 0 1 ECAF C[C@H](NS(C)(=O)=O)C(=O)n1ncc2ccc(Cl)cc2c1=O 587654999 RHBIQPRERWLMGO-ZETCQYMHSA-N 329.765 0.628 0 1 ECAF N[C@@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C1CC1 587255928 VGWIJDQVXIUFCY-CQSZACIVSA-N 336.417 0.994 0 1 ECAF Nc1ncnc2c1ncn2[C@H]1C[C@H](O[C@@H]2CCCCO2)[C@@H](CO)O1 17218936 HZNPDLXMJUAZHB-IRCOFANPSA-N 335.364 0.600 0 1 ECAF CCOC(=O)C(=O)Nc1ccc(F)c(NC(=O)C(=O)OCC)c1 169316027 OAMVFBOFCRPUCT-UHFFFAOYSA-N 326.280 0.829 0 1 ECAF O=C(NCC1(COc2cnccn2)C[C@H](O)[C@@H](O)C1)c1cccnc1 2356301528 KUFWYRIDEHRITM-KBPBESRZSA-N 344.371 0.182 0 1 ECAF O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O 2356344108 ZSNJTOPETOJKDH-FAQVLOEFSA-N 334.294 0.930 0 1 ECAF Cc1c(CSC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)ccc[n+]1C 27656150 GRLNVRBJDSRJNG-MPKXVKKWSA-O 349.432 0.960 0 1 ECAF C=Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1 27623677 OLFOCPFKPJHPGM-DMDPSCGWSA-N 336.369 0.549 0 1 ECAF CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@@H](N)CC1CCCCC1 26657464 GUGSOYHTFXNBRW-RRFJBIMHSA-N 336.498 0.725 0 1 ECAF COCc1cn([C@@H]2CO[C@@H]3[C@H](NCc4ccccc4)CO[C@@H]32)nn1 2356845446 OEYOLQRSALWPMA-QBPKDAKJSA-N 330.388 0.922 0 1 ECAF CC(=O)NCCCC[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 33816181 JRUWKTXMXYIKFE-LSDHHAIUSA-N 331.365 0.719 0 1 ECAF CCN(Cc1ccco1)C(=O)[C@@H]1SN[C@H]2C(=O)N(C)C(=O)N[C@H]21 618016544 YRMGYOGIACQGEO-GMTAPVOTSA-N 338.389 0.167 0 1 ECAF CC[C@@H]1CN(C(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)CCO1 618013329 QPDYLIQJPHTJNG-VWPFQQQWSA-N 346.431 0.832 0 1 ECAF Cn1cccc1C(=O)N1CC[C@H]2[C@@H]1CC(=O)N2CCN1CCOCC1 299841854 AJZZSAKCTMBUAN-HOCLYGCPSA-N 346.431 0.173 0 1 ECAF Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCN1CCCC1 215365378 DDPPCZPSGKVCMB-UHFFFAOYSA-N 331.398 0.115 0 1 ECAF NCCN(CCO)CCOC(=O)c1coc(-c2cccs2)n1 82086266 WIQZKSWWJPDJNE-UHFFFAOYSA-N 325.390 0.813 0 1 ECAF COc1cccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(C)=O)[C@H](CO)O2)c1 95907357 GOWQLJDIEDIQKP-BBWFWOEESA-N 348.399 0.522 0 1 ECAF CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1CC21CNC1 141158066 IEZCOIFYPCGLTC-CQSZACIVSA-N 335.205 0.577 0 1 ECAF C[C@@]1(CO)[C@H]2CC=C3C[C@H](C(O)(CO)CO)CC[C@H]3[C@@H]2CC[C@H]1O 238786106 QANNRJPWPQWDMF-GVLSGGHMSA-N 340.460 0.834 0 1 ECAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCC1CC1 95904555 GFBXAGAOAWGXRH-HRCADAONSA-N 347.415 0.636 0 1 ECAF CCC(=O)N[C@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@H]1CO 95907645 PXKHQBILDJSPHW-ILXRZTDVSA-N 339.440 0.165 0 1 ECAF C=CCN1C(=O)[C@H]2CN(S(=O)(=O)c3cccs3)CCN2C1=O 25433818 CHIHHCJKNBQPPZ-SNVBAGLBSA-N 341.414 0.571 0 1 ECAF biogenic COc1ccccc1OC[C@H]1N(C(=O)C[S@@](C)=O)CC[S@]1=O 101328753 IYIWYGYJTBWFFC-RWGOJESNSA-N 345.442 0.370 0 1 ECAF CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(N)C3)c(F)c21 27419800 OYKTWSPNNDEMOP-UHFFFAOYSA-N 338.314 0.727 0 1 ECAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCC1CC1 95677528 UGRHUCUWEJLITN-ARFHVFGLSA-N 345.399 0.412 0 1 ECAF COCC(=O)N1CCN2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@@H]2C1 5415744 XMLOONNAEJZUON-OCCSQVGLSA-N 331.372 0.869 0 1 ECAF biogenic C[C@]1(O)CC[C@@H]2CC[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)N2C1=O 13818737 GKFBOXZXQWZDSW-DEYYWGMASA-N 344.415 0.491 0 1 ECAF CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 169290141 LDTGYAYRRDFINW-UHFFFAOYSA-N 335.335 0.973 0 1 ECAF CO[C@@H]1C=C[C@]23c4cc5c(cc4C(O)(O)O[C@@H]2CN(C)[C@@H]3C1)OCO5 2356312139 CCRPIRLYCKVHOP-LEDZFWJESA-N 347.367 0.436 0 1 ECAF NCC(=O)N[C@@H](CCc1ccccc1)[P@](=O)(O)CCC(=O)O 26838451 OXZQRYBYHMNDPH-CYBMUJFWSA-N 328.305 0.765 0 1 ECAF O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccncc1Cl 2356746516 BXWBCIAARBUOTI-FQKPHLNHSA-N 336.779 0.747 0 1 ECAF O=C(C[C@]12CC[C@@H]3OC(=O)[C@H](O)[C@]31COC2=O)c1cc(O)ccc1O 2356759023 BKXWDIMPBHNMLN-PYTWLRIVSA-N 348.307 0.280 0 1 ECAF CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ccc(C)nn3)CC[C@@H]21 96064408 GPTQXWKMGNAJGP-PMPSAXMXSA-N 341.419 0.892 0 1 ECAF C[C@@H]1CN(CCc2ccccc2)[C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2C1 618016146 APCNGWYAZKXCHK-DYWXZXKOSA-N 343.431 0.246 0 1 ECAF CNS(=O)(=O)c1ccc(CCc2nc3c(O)nc(O)nc3[nH]2)cc1 586947420 YAYAVPLANQWKFH-UHFFFAOYSA-N 349.372 0.457 0 1 ECAF CN(C)S(=O)(=O)c1ccc2nc([C@H](O)C(C)(C)CO)[nH]c2c1 586900221 BIWSPBSRUTVTBJ-LBPRGKRZSA-N 327.406 0.865 0 1 ECAF CCOC(=O)CNC(=O)N1CCC[C@@H](CNC(=O)c2ccco2)C1 12716502 IAJBIRISRGVXLM-LBPRGKRZSA-N 337.376 0.994 0 1 ECAF O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1c[nH]c(=O)[nH]c1=O 1490928 YBVAMAPSWGQBFL-UHFFFAOYSA-N 329.165 0.420 0 1 ECAF Nc1nc2c(ncn2CC[C@@H]2C[C@H]2C(F)(F)P(=O)(O)O)c(=O)[nH]1 26719629 YJOJXOBQNSPCAC-PHDIDXHHSA-N 349.234 0.499 0 1 ECAF CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1NCCCc1ccccc1 27094262 UYALZNMVEXNFGI-GVDBMIGSSA-N 331.416 0.824 0 1 ECAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(-c2ccccc2)nn1 2356873741 YILAQPQGSPYWJN-WCVJEAGWSA-N 343.387 0.972 0 1 ECAF CC(=O)NCC(C)(C)NC[C@H](O)COC(=O)c1ccccc1F 25969657 QJLZKMRTMHLBML-LBPRGKRZSA-N 326.368 0.848 0 1 ECAF COc1ccc(-c2cc(C[C@H](O)CO)ccc2O)cc1C[C@@H](O)CO 72107321 LOZQPRNAFFRXNY-JKSUJKDBSA-N 348.395 0.859 0 1 ECAF CCO[C@H](COC)[C@H](OC(C)=O)[C@H](OC)[C@H](COC(C)=O)OC 238745879 NOKFIUWJMDHFJS-YJNKXOJESA-N 336.381 0.563 0 1 ECAF CCOC(=O)[C@@H]1CCNC(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587401208 QTHAKWHEKNEGQU-APPDUMDISA-N 332.356 0.980 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@]1(O)C=CO[C@H]1O2 13308683 QSHBSBLCKIPCKO-DLBZAZTESA-N 344.275 0.965 0 1 ECAF endogenous,in-man N[C@@H](Cc1c(OCP(=O)(O)O)noc1-c1cccs1)C(=O)O 13755628 DJODWEWINVAYQW-ZETCQYMHSA-N 348.273 0.872 0 1 ECAF CNC[C@H](O)COc1ccc(S(=O)(=O)N[C@@H](C)C(C)C)cc1 1857537414 PBKYNMZNBFRMMJ-STQMWFEESA-N 330.450 0.969 0 1 ECAF C=CC(=O)N1CC[C@@H](n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1 1857768563 NOMWPEMVQQDWAT-LLVKDONJSA-N 338.375 0.768 0 1 ECAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCCN1CCOCC1 2356300598 QXUSIUUIOTVUKG-PMPSAXMXSA-N 340.537 0.903 0 1 ECAF CO[C@@H]1C(=O)C[C@]2(O)C(=O)c3c(ccc4c3CCC4=O)[C@]2(C)[C@H]1O 2356753891 NTYZCXLZYLQXOV-SPUZQDLCSA-N 330.336 0.349 0 1 ECAF COC(=O)c1ccccc1OC[C@@H](O)CNCCNC(=O)C(C)C 34139510 NMQIERXYQDIRGD-ZDUSSCGKSA-N 338.404 0.575 0 1 ECAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)CC)O1 95886480 UJPKIUVYSWGSQB-YJNKXOJESA-N 342.436 0.449 0 1 ECAF Cc1ccc(CN2C(=O)[C@H]3C[C@@H](O)CN3C3(CN(C(C)C)C3)C2=O)o1 2356290457 SZDGBMWLSCPJDR-UKRRQHHQSA-N 347.415 0.355 0 1 ECAF NS(=O)(=O)c1ccc(NC(=O)CCCN2CCOCC2)cc1 28135402 AZYDHFZTNIEVFO-UHFFFAOYSA-N 327.406 0.385 0 1 ECAF COCCN1C[C@@H](CO)O[C@@H](n2cnc3c(NC4CC4)ncnc32)C1 61908318 FKXRZTWTRQRNNK-QWHCGFSZSA-N 348.407 0.239 0 3 ECAF CC(C)[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)O)CC1 4084661 KOYHYIXVOFGDGD-IKWCTNDRSA-N 327.425 0.482 0 1 ECAF biogenic O=C(O)C(=O)Nc1ccc(-c2csc(NC(=O)C(=O)O)n2)cc1 40466993 MTRGEVXUEABALD-UHFFFAOYSA-N 335.297 0.856 0 1 ECAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccncc2)O1 95886067 QVUYLYKCJTWWHI-TWMKSMIVSA-N 349.431 0.327 0 1 ECAF CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1CC(=O)OCC 587559708 LUNLPYOPZKAZRZ-UHFFFAOYSA-N 335.316 0.647 0 1 ECAF Cc1[nH]nc(O)c1[C@H](c1cccc(F)c1)C1C(=O)NC(=O)NC1=O 1857748326 TUGIFLNTZBVMCK-JTQLQIEISA-N 332.291 0.677 0 1 ECAF Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-n2cnnc2)cc1 3634601 VVQUQZAMGRPTKM-UHFFFAOYSA-N 336.355 0.917 0 3 ECAF aggregator O=C(NCCNC[C@H](O)COc1ccccc1)c1cc(O)ccc1O 28755196 VBRAMQBOUAWEAY-AWEZNQCLSA-N 346.383 0.857 0 1 ECAF CC(=O)O[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)C(C)C 14516810 YFQPDKABPCMKCA-LCSDZXHASA-N 341.404 0.244 0 1 ECAF biogenic COC(=O)Cn1c(=O)c(NCc2ccccc2)c2n(c1=O)[C@@H](C)CN2 82211239 TWKCQAWEZNADLF-NSHDSACASA-N 344.371 0.782 0 1 ECAF O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1nccs1 95904143 FREZUOJKLKZOOV-SDDRHHMPSA-N 339.417 0.906 0 1 ECAF CCCn1c(=O)c2[nH]c(CN3C(=O)C=CC3=O)nc2n(CCC)c1=O 12405642 ZPHVCRBMRXQAFM-UHFFFAOYSA-N 345.359 0.131 0 1 ECAF CO[C@H]1O[C@H](O[C@H]2C[C@H]3CC[C@]2(C)OC3(C)C)[C@H](O)[C@@H](O)[C@@H]1O 1857565337 CIMUVLZQOULWRF-OHRUAVAFSA-N 332.393 0.151 0 1 ECAF Cn1c(Cn2nnc(-c3ccccc3F)n2)nnc1SCC(=O)O 104148981 RFXBZBGUHOCKEK-UHFFFAOYSA-N 349.351 0.833 0 1 ECAF CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC)[C@@H]1OC(C)=O 2356446163 ZVOODMVYOVGCEI-QKGCVVFFSA-N 348.348 0.189 0 1 ECAF O[C@@H]1[C@H](NC2Cc3ccccc3C2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1 2356688017 ISHVMLBMFGUKJW-SFFUCWETSA-N 327.384 0.666 0 1 ECAF COC(=O)[C@@]1(CO)OC=Cc2oc3cc(CO)cc(O)c3c(=O)c21 2356857377 SHTFOSASCRJIHJ-INIZCTEOSA-N 334.280 0.352 0 1 ECAF CCS(=O)(=O)NCC[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1 95903782 PFGNXOLUMVWCDO-MCIONIFRSA-N 348.465 0.141 0 1 ECAF COC[C@H](C)N(C)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C 618013170 CHSFRKJLYMEIBM-ZWUHOBOKSA-N 334.420 0.688 0 1 ECAF CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCCC(=O)O)[C@H]2SC1 33997642 CSGFFYNMTALICU-ZWNOBZJWSA-N 342.373 0.390 0 1 ECAF biogenic CCOc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1 13153257 WKRFWFMOIVVSTK-CRWXNKLISA-N 328.324 0.669 0 1 ECAF N=C(N)NCCC[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)O 13860488 KHJFVHKEUJVWIV-NEPJUHHUSA-N 347.375 0.071 0 1 ECAF Cc1ccc(CNS(=O)(=O)C=c2nc(O)n3cccc3c2=O)cc1 1857581740 DMROUJGUGQOGHM-UHFFFAOYSA-N 345.380 0.285 0 1 ECAF CNc1nc(O)n(O)c(=O)c1C(=O)NCc1cccc(Cl)c1F 1857597886 NDRTUAJATMBOBN-UHFFFAOYSA-N 342.714 0.950 0 1 ECAF O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NC(=O)N1CCCC[C@H]1CCO 28820210 ZNGQIWUQPGTNOB-PPCPHDFISA-N 340.376 0.338 0 1 ECAF COc1ccccc1OC[C@H]1N(C(=O)C[S@](C)=O)CC[S@]1=O 33895236 IYIWYGYJTBWFFC-CUJSYCCXSA-N 345.442 0.370 0 1 ECAF CNC(=O)c1cc(C(=O)NC2CC2)cn(C[C@@H]2CCCCO2)c1=O 1911586530 WBUAIUWOKBUIJL-ZDUSSCGKSA-N 333.388 0.669 0 1 ECAF CN(C)[C@@H]1CCN(c2ccc3c(c2)O[C@@H]2CCN(C2)S3(=O)=O)C1 96019142 RWLGRVGEUMDDEU-ZIAGYGMSSA-N 337.445 0.982 0 3 ECAF CN(C)Cc1ccc(CSCCNC2=N[S@@](=O)N=C2N)s1 253632856 IAZUUTMYKKHCFZ-NRFANRHFSA-N 345.519 0.981 0 1 ECAF C[C@@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O 13528439 UUXFRZQVHOPSMK-FOYZEKKQSA-N 329.154 0.415 0 1 ECAF C[C@@H](CC(=O)NCCc1ccccc1)NC(=O)[C@H](O)C(C)(C)CO 1857609958 NNDFFEDWCKYDNH-BBRMVZONSA-N 336.432 0.620 0 1 ECAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356308663 MWKVSCNFLFUYOX-MRLBHPIUSA-N 336.392 0.541 0 1 ECAF OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OCCCCCc2ccccc2)[C@@H]1O 28570936 CSRBSYBJMFVKLJ-MTSZKFMLSA-N 326.389 0.216 0 1 ECAF C[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1C 29051442 QXIQPEOYODACBW-YFKPBYRVSA-N 325.799 0.379 0 1 ECAF c1ccc(CN2C[C@H]3COCCN3C3(C2)CN(C2COC2)C3)cc1 2356511555 KZYHLNDIKFJKRI-KRWDZBQOSA-N 329.444 0.656 0 1 ECAF CC(=O)N[C@H](CS[C@@H]1CC(=O)O[C@@H]1CCCCCO)C(=O)O 2356599613 GWNUOMGPRDRJEI-IJLUTSLNSA-N 333.406 0.546 0 1 ECAF COc1cc2c(cc1O)[C@@]1(OC2=O)[C@@H]2C(=C[C@@H](O)[C@H]1O)CCN2C 2356630229 HHWBWDHNWSYSBU-DUFGSWQCSA-N 333.340 0.132 0 1 ECAF COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC 45226847 TXQCJLSALIOOKC-UWVGGRQHSA-N 346.380 0.511 0 1 ECAF COC(=O)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1 139533047 ARTZOKHMSBGQSE-LLVKDONJSA-N 344.375 0.514 0 1 ECAF COCC(=O)N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95676821 DVRCOHXMQROJRA-RDBSUJKOSA-N 328.409 0.060 0 1 ECAF Cc1cccc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12 587220111 MPYWOPRTMKELMH-GXSJLCMTSA-N 348.359 0.695 0 1 ECAF CCOc1cc2c(cc1OCC)[C@@H]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1NC2=O 1857568625 NFAYRNNIKOLKQZ-JRWXTEBISA-N 337.372 0.166 0 1 ECAF O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@@H](O)COc4ccccc4)C(=O)[C@@H]13)O2 195476086 WJMFRDZHECKMQO-CBOACHJZSA-N 345.351 0.293 0 1 ECAF COc1ccc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2n1 586939723 SCNNRXKAIHMALN-QMMMGPOBSA-N 336.377 0.740 0 1 ECAF CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)NC2CCCC2)[C@@H]3C1=O 169299477 TXVIDPAREKJLLS-DRRHNWJESA-N 348.399 0.390 0 1 ECAF Cc1ccc(S(=O)(=O)NC[C@@H]2OC[C@H](NC(C)C)[C@H]2O)cc1 2356771185 RVEKRCSHYLZODM-SOUVJXGZSA-N 328.434 0.400 0 1 ECAF Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2c2ncc(F)cn2)cn1 96200957 OFNCMUJUECXXKL-CVEARBPZSA-N 346.410 0.871 0 1 ECAF CC(C)(C)OC(=O)N1[C@H](CO)CC(F)(F)[C@@H]1n1ccc(=O)[nH]c1=O 95558981 XQLKIXZAUNYQMS-WCBMZHEXSA-N 347.318 0.672 0 1 ECAF COc1cccc(CNC(=O)C[C@@H]2C=C[C@H](NC(C)=O)[C@H](CO)O2)c1 95907361 GOWQLJDIEDIQKP-ULQDDVLXSA-N 348.399 0.522 0 1 ECAF CC(=O)O[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C 231166526 YFQPDKABPCMKCA-CYHLAULCSA-N 341.404 0.244 0 1 ECAF C[C@@H]1CC[C@@H](C(=O)NS(=O)(=O)c2cccc3cnccc23)C(=O)N1 618013237 KREYOUYRFILBDT-ZWNOBZJWSA-N 347.396 0.954 0 1 ECAF Cc1cc(NC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@@H]2C)n(C)n1 618014841 JCCYCOYVKBWYLN-BFQNTYOBSA-N 342.403 0.875 0 1 ECAF CN(C)S(=O)(=O)CCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 586931886 OILJGSUBWGLJCW-UHFFFAOYSA-N 333.391 0.244 0 1 ECAF CN(CCCN)C(=O)c1cc(-c2ccncc2)n2ncnc(N)c12 169704065 IUAJWZLQZWRKHY-UHFFFAOYSA-N 325.376 0.794 0 1 ECAF O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1c[nH]cn1)C(=O)O)C2=O 2479575 IOBXBMXOMWLTSP-LLVKDONJSA-N 329.268 0.400 0 1 ECAF CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)[C@@H]1CCS(=O)(=O)C1 27722189 AJFQVKUJEYTCQF-WCBMZHEXSA-N 337.419 0.003 0 1 ECAF CN(C)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCCC2)nn1 2356298578 LWNGNAVUMSWODO-DJIMGWMZSA-N 346.479 0.673 0 1 ECAF CO[C@@H]1C[C@]23C(=C[C@@H]1O)CCN2C(=O)C(=O)c1cc2c(cc13)OCO2 2356602524 CEUNSYOTFGFXNZ-WBHUJUFNSA-N 343.335 0.745 0 1 ECAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)C3)n2)cn1 221203477 DHPSBVBDUXAKEU-RYUDHWBXSA-N 343.366 0.651 0 1 ECAF COC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@H]1O 253713838 XNYIFEDOLJRROM-LCPHVYFYSA-N 326.414 0.887 0 1 ECAF Nc1ncc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(O)n1 587253771 PHYLIDCEZAAPPM-UHFFFAOYSA-N 326.360 1.140 0 1 ECAF O=C(NCCO)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772622328 ZXGCPFQDWWQIGN-XYPYZODXSA-N 328.376 0.988 0 1 ECAF Cc1cc(C)n(C[C@H](C)NC(=O)Cn2nnnc2CN(C)C(C)C)n1 15066068 KTPQZIQMJZCALN-ZDUSSCGKSA-N 348.455 0.532 0 1 ECAF N[C@H]1CC[C@@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 1857575959 IDZXQGLHDGFSCV-SUHUHFCYSA-N 346.192 0.732 0 1 ECAF CCOC(=O)N1CCN(c2c(NCc3cccnc3)c(=O)c2=O)CC1 20378978 YWXFOJVJKAWJSK-UHFFFAOYSA-N 344.371 0.568 0 1 ECAF CC(C)=CCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356643466 TZABDPRGZVHMRW-BPKGMFCQSA-N 340.372 0.080 0 1 ECAF CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O 2356756692 DQFPKNUHQWCMOF-ILXRZTDVSA-N 325.384 0.751 0 1 ECAF CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@H](O)[C@H](C)O)[C@@H]12 2356785197 RXOCMPDBRBLXGB-PMOUVXMZSA-N 339.388 0.164 0 1 ECAF CC[C@H](C)[C@H](N)C(=O)OCCNC(=O)Cc1ccc(O)c(OC)c1 28092005 UIEYJKXUFYSGRR-ZBEGNZNMSA-N 338.404 0.976 0 1 ECAF CC(C)[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1 8235723 DHNDSUHNNQOIST-QWHCGFSZSA-N 327.425 0.434 0 1 ECAF biogenic O=C1NC[C@@H]2c3c(cccc31)CCN2CC(=O)N1C[C@@H]2CNC[C@@H]2C1 95583178 HDOYMGDWHZRIBU-IJEWVQPXSA-N 340.427 0.007 0 1 ECAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cnnc(O)c3[nH]2)cc1 586931677 IYLOPVCNXJJGCA-UHFFFAOYSA-N 349.372 0.888 0 1 ECAF N[C@H](CC[P@](=O)(O)[C@@H](O)c1cccc(OCC(=O)O)c1)C(=O)O 1772644825 ZOJSOVGLNPJZLG-ZWNOBZJWSA-N 347.260 0.213 0 1 ECAF CN1CCN(CCCn2c(O)c3n(c2=O)Cc2ccccc2C3)CC1 169718938 GZBFFFLFKHXXJM-UHFFFAOYSA-N 342.443 0.945 0 1 ECAF O=C(C1CC1)[C@@]1(C(=O)N2CCOCC2)CC(c2ccccn2)=NO1 203474205 MGKKXBQXBYQZHP-QGZVFWFLSA-N 329.356 0.783 0 3 ECAF C[C@@H]1CC(=O)NN=C1c1ccc(OCC(=O)N2CCOCC2)cc1 49034222 OBNDOSPHLSLBMV-GFCCVEGCSA-N 331.372 0.784 0 1 ECAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(-n4cnnn4)ccc3[nH]2)c1 586930056 NSHOAMSJKKZIDF-UHFFFAOYSA-N 330.333 0.181 0 1 ECAF CN(C)c1nc2nc(N3CCNCC3)nc(N(C)C)c2nc1Cl 13782033 KBWMIUUWZNOXTB-UHFFFAOYSA-N 336.831 0.615 0 1 ECAF OC[C@H](O)Cc1ccc(O)c(-c2ccc(O)c(C[C@@H](O)CO)c2)c1 1857580821 DYRWLWPKNHKUCK-HUUCEWRRSA-N 334.368 0.556 0 1 ECAF Cc1c(C(=O)N2C[C@H]3C[C@@]3(O)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857594217 IXEVZRBYYMKALW-BMLIUANNSA-N 341.371 0.372 0 1 ECAF COc1ccnc(N2C[C@@H]3OCC(=O)N(Cc4ccccn4)[C@H]3C2)n1 2356286232 BYHVJJRPVKPPOJ-KBPBESRZSA-N 341.371 0.496 0 1 ECAF N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O 50027347 KBUBZAMBIVEFEI-HIFRSBDPSA-N 341.371 0.573 0 1 ECAF endogenous,in-man CC[C@](C)(O)C[C@@H](C)/C=C\[C@@H]1O[C@@H]2[C@H](C)OC(=O)[C@@H]2[C@H](O)[C@H]1O 38607362 SIGOXNNTEOTCOX-YDQOBFECSA-N 328.405 0.781 0 1 ECAF C[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc12)C1CC1)C(=O)O 45388396 HKPAPYXCMJHLNG-LURJTMIESA-N 338.755 0.564 0 1 ECAF O=C(O)CC[C@H](NC(=O)CNC(=O)NC1CCCCC1)C(=O)O 40576318 OJEVDTSCOGNFST-JTQLQIEISA-N 329.353 0.053 0 1 ECAF O=C(C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NCc1ccncc1 95675776 JWFDGUDYVUNEGC-OAGGEKHMSA-N 347.415 0.523 0 1 ECAF COCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)NC(C)C)C[C@H]21 95894212 FDWXLQPKOBVITF-INMHGKMJSA-N 347.415 0.926 0 1 ECAF CNS(=O)(=O)NCc1nc2ccc(OCCN(C)C)cc2[nH]1 586942984 TYUYGXONDIPQHG-UHFFFAOYSA-N 327.410 0.057 0 1 ECAF COc1cc2c3c(c1)O[C@](C)(CN1C(=O)COCC1=O)[C@@H](C2)C3=O 587439557 VHZHNDQBNDCFDT-APPDUMDISA-N 331.324 0.587 0 1 ECAF CSCCCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356416600 ZFTOZMXTUSRLTC-GCJRFFTHSA-N 339.479 0.420 0 1 ECAF CN1CCC(N[C@@H]2CO[C@@H](CNC(=O)c3ccccc3)[C@H]2O)CC1 2356287861 QVLJHRLMZVOVTM-IKGGRYGDSA-N 333.432 0.229 0 1 ECAF CC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@H]1O5 100686531 WZKKHNQPRSDJFT-OXQYBPPISA-N 344.411 0.681 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NC(=O)C2CCCC2)[C@@H]1O)c1ccncc1 2356465105 ZRWNWECIMQZOGJ-ILXRZTDVSA-N 333.388 0.246 0 1 ECAF O=C(N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCc1ccccc1)N1CCOCC1 2356821638 GDCUYZWHORZJMO-WCXIOVBPSA-N 348.399 0.780 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1ccnn1C 618014652 QASOTDVAIUHKSL-NORZTCDRSA-N 342.403 0.244 0 1 ECAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1[nH]nnc1=N 587873273 XDQGMJPKLAWNHW-UHFFFAOYSA-N 331.311 0.827 0 1 ECAF Cc1cc(C(=O)NC[C@@]2(COc3cnccn3)C[C@H](O)[C@H](O)C2)no1 2356468182 SMVPYHRLZULVDD-VIKVFOODSA-N 348.359 0.084 0 1 ECAF O=C(N[C@H](Cn1cc(Cl)c(O)nc1=O)C(=O)O)c1ccco1 2356286392 QFPSOFUBKGPMGP-SSDOTTSWSA-N 327.680 0.079 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccncc3F)[C@@H]2O)c1 2356448933 VLVFTCWDTWQYFM-OWYFMNJBSA-N 334.351 0.541 0 1 ECAF Cc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@H](O)[C@@H]1O 2356309339 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COC(=O)c1cc(Br)c2[nH]c([C@@H](O)[C@H](O)CO)nc2c1 586894315 ZWNXHDNAEUXAEE-SCZZXKLOSA-N 345.149 0.499 0 1 ECAF NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1 1857768859 XSQHOKUBBXFZDB-UHFFFAOYSA-N 349.397 0.742 0 1 ECAF C[C@@H]1N[C@@H](c2ncccn2)NC(=O)[C@@H]1CC(=O)NC(C1CC1)C1CC1 618013245 PBMFFCMKOZJTLE-MNRXQERYSA-N 343.431 0.894 0 1 ECAF CNS(=O)(=O)N1CCC(c2nc3ccc(C(N)=O)cc3[nH]2)CC1 586954497 IWMZRLVXBCZLIZ-UHFFFAOYSA-N 337.405 0.305 0 1 ECAF OC[C@H](O)[C@@H](O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586891493 QQANBPJVKRGZLL-POYBYMJQSA-N 327.209 0.999 0 1 ECAF O=C1NCCN(Cc2ccccc2)[C@@H]1CC(=O)N1CCC(O)CC1 12072800 NZHIYRZPHVBIGF-MRXNPFEDSA-N 331.416 0.360 0 1 ECAF C[C@H]1C(/C=C/c2ccc[n+](C)c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 26285353 PHKIPFQRBNAQHH-XRBFSRGNSA-O 329.376 0.721 0 1 ECAF Cc1nc2nc(C)c(NS(=O)(=O)c3cccs3)c(=O)n2[nH]1 103695853 XWTDFBPVLSEOFP-UHFFFAOYSA-N 325.375 0.897 0 3 ECAF CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C)c(=O)n2C 28825082 PGUDEELHWPODPT-GFCCVEGCSA-N 346.435 0.327 0 1 ECAF O=C([C@@H]1O[C@H](CCN2CCC(CO)CC2)CC[C@@H]1O)N1CCCC1 2356810657 AZZGUBQQGNKUFB-YESZJQIVSA-N 340.464 0.612 0 1 ECAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC3)n2)cn1 221158360 OMRATHMOPAVQRE-RYUDHWBXSA-N 325.376 0.703 0 1 ECAF COc1ccc([C@@H]2SCC(=O)N2NC2=NC(=O)CC(=O)N2)cc1 5838642 PRWMDBCWXZOLIT-ZDUSSCGKSA-N 334.357 0.176 0 1 ECAF COCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O 5542210 ZPNGEZVLRVKUJQ-NWDGAFQWSA-N 345.440 0.932 0 1 ECAF N=C(N)NCCC[C@H]1C(=O)N(C(=O)Nc2ccccc2)[C@@H]1C(=O)O 13860484 HLWKFKPNLPOBGS-MNOVXSKESA-N 333.348 0.393 0 1 ECAF Cc1cc(NC2Cc3cc(CO)c(CO)cc3C2)n2ncnc2n1 206147011 XHOMKUFPMVOSDZ-UHFFFAOYSA-N 325.372 0.997 0 1 ECAF COC(=O)[C@@]1(O)c2c(oc(-c3ccc(O)cc3)cc2=O)OC=C[C@H]1O 2356409893 WEMFCNJAKPAGGS-DYVFJYSZSA-N 346.291 0.640 0 1 ECAF O[C@@H]1[C@@H](NCc2ccccc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1 2356294320 AZUKFLAGZQXSCU-KHMAMNHCSA-N 336.779 0.747 0 1 ECAF COc1c(O)ccc2c1=CN1C[C@H](O)c3cc4c(cc3[C]1C=2)OCO4 2356859700 RRUYCMWBFISENS-INIZCTEOSA-N 338.339 0.591 0 1 ECAF O=C(O)CN1CCC[C@H](N[C@H](CCc2ccccc2)C(=O)O)C1=O 26577062 HQZJWSMNDGZOHU-UONOGXRCSA-N 334.372 0.738 0 1 ECAF Cc1cnc(CN(C)[C@@H]2CCN(CC(=O)Nc3nncs3)C2)o1 84258776 GPDZYMAOUJAOBE-LLVKDONJSA-N 336.421 0.979 0 1 ECAF COc1ccc(CCc2cc(=O)c3c(o2)C[C@H](O)[C@@H](O)[C@H]3O)cc1O 238745830 MWNLNZNKNVTZFI-VHSSKADRSA-N 348.351 0.451 0 1 ECAF O[C@@H]1[C@H](NCc2ccccc2Cl)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1 2356294330 AZUKFLAGZQXSCU-RYPNDVFKSA-N 336.779 0.747 0 1 ECAF O[C@@H](c1ccccc1)c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 28003164 NCUIWAINLGCXJC-ICUGJSFKSA-N 332.352 0.586 0 1 ECAF O=C(Cc1cccs1)N[C@@H](Cn1cncn1)CP(=O)(O)O 26184463 OAOXCHCWXUMKPH-VIFPVBQESA-N 330.306 0.245 0 1 ECAF O=c1ccn(CCCCC[P@@](=O)(O)OP(=O)(O)O)c(=O)[nH]1 45286215 DWPOJFJAWGVQKN-UHFFFAOYSA-N 342.181 0.002 0 1 ECAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(O)nc(N)nc2[nH]1 586951742 XLWALPMKKFIPLP-UHFFFAOYSA-N 341.378 0.444 0 1 ECAF CNC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1 13657086 GVAOJRDPUXIWHY-JTQLQIEISA-N 330.344 0.631 0 3 ECAF COc1cc(OC)nc([C@@H](O)c2ccccc2NS(C)(=O)=O)n1 103169003 DZJLWZNBNFCBCA-ZDUSSCGKSA-N 339.373 0.947 0 1 ECAF CCn1cc(C2=NO[C@@H](C(=O)NCCN3CCOCC3)C2)c(C)n1 20355847 RCLGUXOAGVBOCW-OAHLLOKOSA-N 335.408 0.153 0 1 ECAF COc1cc(C=CC(=O)O[C@H](CC(=O)O)C(=O)O)cc(OC)c1O 2356556513 DUDGAPSRYCQPBG-LLVKDONJSA-N 340.284 0.894 0 1 ECAF NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2356632398 LQNNBBQJVCTIKM-ZBRFXRBCSA-N 342.487 0.937 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@H](C)[C@@H]3C(=O)CO)C(=O)O1 27421494 BRCLLEJIPUSHOV-NCHVAJSOSA-N 346.383 0.985 0 1 ECAF CCC(CC)CNc1c2n(c(=O)n(CC(=O)OC)c1=O)C[C@@H](C)N2 82207077 BOBXLNGZUVVLQA-SNVBAGLBSA-N 338.408 0.845 0 1 ECAF CN(C)S(=O)(=O)CCc1nc2nc(Br)c[nH]c-2n1 586930365 KLSVEZHDVKUOIN-UHFFFAOYSA-N 334.199 0.501 0 1 ECAF CCCCn1c(=O)c2cn(S(C)(=O)=O)nc2n(CCCC)c1=O 13473882 VTMKNJKPVVYMMX-UHFFFAOYSA-N 342.421 0.768 0 1 ECAF CC(=O)NCC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 1857656318 UCJJHBAXMVOLTL-ZDUSSCGKSA-N 342.403 0.521 0 1 ECAF CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NC2CCCC2)[C@@H]3C1=O 4991816 TXVIDPAREKJLLS-MJXUCMMTSA-N 348.399 0.390 0 3 ECAF Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NCc1ccccn1 6900310 VCVFTAFZAGWZCN-UHFFFAOYSA-N 346.368 0.398 0 1 ECAF CC(=O)N1CCCN(Cc2nc3cccc4c(=O)[nH][nH]c(n2)c34)CC1 59276436 KDHUKUZHONKALN-UHFFFAOYSA-N 340.387 0.854 0 1 ECAF Nc1n[nH]c(=O)c2c1c(Br)cn2[C@H]1CC[C@H](CO)O1 27887421 CAGMXYXFDKBBQU-IYSWYEEDSA-N 329.154 0.739 0 1 ECAF Cc1cccc(OCC2(CNC(=O)c3ccno3)C[C@H](O)[C@@H](O)C2)n1 2356568897 GFOIAERGGZLPTQ-STQMWFEESA-N 347.371 0.689 0 1 ECAF O[C@@H]1[C@H](NCc2ccncc2Cl)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1 2356746518 BXWBCIAARBUOTI-QMIVOQANSA-N 336.779 0.747 0 1 ECAF O=C(NC1CCCCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 45337976 FFOGGXMWRFFBOB-MNOVXSKESA-N 331.394 0.507 0 1 ECAF O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1 169712586 WGYVNLWYYLACQQ-IJLUTSLNSA-N 343.343 0.504 0 1 ECAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(N4CCC4)nc23)N1 205018540 ZHAQDLPJKNXUCS-POHAHGRESA-N 340.347 0.089 0 1 ECAF Cc1nccc(C[C@@H]2[C@H](NCc3ccccn3)C[C@H](O)[C@H]2CO)n1 2356385034 GTNASQSTWXZAIQ-FJIDUMEYSA-N 328.416 0.870 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O)c1ccccc1 2356287387 HZMKZHAFSIMZIH-ULQDDVLXSA-N 327.384 0.730 0 1 ECAF COC[C@@]1(CNS(=O)(=O)c2ccc(Cl)cc2)C[C@H](O)[C@H](O)C1 2356300894 VBZDZWUIRAVAEC-BTTYYORXSA-N 349.836 0.767 0 1 ECAF CC1CCN([C@@H]2[C@H](CNCc3ccccn3)O[C@@H](CO)[C@H]2O)CC1 2356874253 YUEDWGYVVNFAMV-WNRNVDISSA-N 335.448 0.392 0 1 ECAF CCOC(=O)Cc1nc2nc(N3CCC(O)CC3)ccc2[nH]c1=O 82231526 HCJWYKZPHQNRFT-UHFFFAOYSA-N 332.360 0.385 0 1 ECAF O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCc1ccncc1 95904069 LAUPKJTVJNTTLS-PMPSAXMXSA-N 345.399 0.299 0 1 ECAF CO[C@@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](C)NC(=O)CC=C[C@@H]1C 299813591 AHIWJYKDBBBJDM-WUHRBBMRSA-N 327.377 0.825 0 1 ECAF CN(CCc1ccccc1)C(=O)CCNC(=O)[C@H](O)C(C)(C)CO 1857582329 LAYZFZDNUJIZRS-INIZCTEOSA-N 336.432 0.573 0 1 ECAF Cc1ccn2c(O)c(C(=O)NCCCN3CCCC3=O)c(=O)nc2c1 103714632 LSTRNMCXQJSZHF-UHFFFAOYSA-N 344.371 0.451 0 3 ECAF CC(C)CSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 48999129 JDDUQGRUPLKDNT-PYUPQCDSSA-N 339.421 0.417 0 1 ECAF COCC(=O)N[C@@H]1CC[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO 95676808 DVRCOHXMQROJRA-MJBXVCDLSA-N 328.409 0.060 0 1 ECAF Cc1ccc2nc(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[nH]c2c1 587220933 OQMVBBBGADJDSZ-GXSJLCMTSA-N 348.359 0.175 0 1 ECAF O[C@H]1[C@@H](n2cc(COc3ccc(F)cc3)nn2)OC[C@@H](F)[C@@H]1O 64559154 SDXXTNTUJMWVQA-RQJABVFESA-N 327.287 0.585 0 1 ECAF Nc1nc(-c2cccs2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1 28823940 BWDWIFXRRSJJQJ-QXFUBDJGSA-N 333.373 0.778 0 1 ECAF COc1ccc(CCCC(=O)O)cc1[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O 36242744 MZHWDOHRGUAYNT-HAULQKHUSA-N 340.372 0.645 0 1 ECAF NC(=O)CC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(N)=O 49111566 PIUGOXCAMZTJRZ-LBPRGKRZSA-N 335.385 0.238 0 1 ECAF O=C1CN2C(=NN1)COc1ccc(NC(=O)CC3CCNCC3)cc12 299834366 LHLPPJQAYFINNF-UHFFFAOYSA-N 343.387 0.657 0 1 ECAF CCN=c1nc(-n2ncc3ccc(Cl)cc3c2=O)[nH]c(=NCC)[nH]1 587653372 USMGGKBLBYSACM-UHFFFAOYSA-N 345.794 0.932 0 1 ECAF CN(C)S(=O)(=O)c1cccc2nc(C[C@H](O)CC(=O)O)[nH]c12 586891092 QEQNHRJFDWOCOT-QMMMGPOBSA-N 327.362 0.191 0 1 ECAF CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O 103199909 AHWMQFPWQLNDNV-UHFFFAOYSA-N 337.361 0.661 0 1 ECAF O[C@H]1[C@@H](NCc2nccs2)C[C@@H](Cn2cc(C3CC3)nn2)[C@H]1O 2356295216 UWFZTFXAJBRRCO-AZHAFVHUSA-N 335.433 0.512 0 1 ECAF COCCNC(=O)[C@@H]1CCC[C@H](NCC2CC2)CN(C)C(=O)C1 2356301911 HLRKOCABFMOVFS-CABCVRRESA-N 325.453 0.766 0 1 ECAF Cc1cn([C@H]2C[C@@H](O)[C@@H](CSCCCC(=O)O)O2)c(=O)[nH]c1=O 27732064 IXSIKDDFZIUVQL-GMTAPVOTSA-N 344.389 0.091 0 1 ECAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCCCF)[C@@H](O)[C@@H]1O 26576997 UWHBOQMWBBJYCL-DTITTZBUSA-N 343.384 0.121 0 1 ECAF COCCc1nccc(C[C@@H]2[C@H](NCC(C)C)C[C@H](O)[C@H]2CO)n1 2356566572 MEPKYUGHAZHIBC-NXOAAHMSSA-N 337.464 0.812 0 1 ECAF CS[C@]1(CO)NC(=O)[C@@](Cc2ccccc2)(SC)N(C)C1=O 14489747 UHSDUNORVAKCRV-LSDHHAIUSA-N 340.470 0.928 0 1 ECAF biogenic OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O 43207210 DGKJFQWHUUWTSM-QGMIFYJMSA-N 335.291 0.442 0 1 ECAF O=C1NC[C@H]2c3c(cccc31)CCN2CC(=O)N1CC[C@H]2CNC[C@@H]21 95580726 HXMCURNZOSPNHJ-BPUTZDHNSA-N 340.427 0.150 0 1 ECAF COCC(=O)N1CCN2C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@H]2C1 25430430 XMLOONNAEJZUON-GXTWGEPZSA-N 331.372 0.869 0 1 ECAF biogenic CN(C)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NC2CC2)nn1 2356299645 GKWBNRJDMZCVQT-DAXOMENPSA-N 332.452 0.329 0 1 ECAF CN(CCN1CCOCC1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O 23379977 FNVKTMWIFFJZRT-MOPGFXCFSA-N 345.487 0.987 0 1 ECAF N[C@H]1CCN(c2c(F)cc3c(=O)n(O)c(=O)n(C4CC4)c3c2F)C1 28373128 VTIHMJKVADAGOV-ZETCQYMHSA-N 338.314 0.551 0 1 ECAF CC(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccco2)n1 2356465331 NSIVSHRRKXXDBP-RJZRQDKASA-N 330.344 0.819 0 1 ECAF COCCN1CC[C@H]2O[C@H](COCC(=O)N3CCCC3)CC[C@H]21 299841835 AAANHZDVWLOOQL-ARFHVFGLSA-N 326.437 0.894 0 1 ECAF C[C@H](O)[C@H](O)[C@@H](O)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587618243 STMRKRDKPZAWIC-BJMZBOASSA-N 346.335 0.825 0 1 ECAF O=C(O)CN1C(=O)c2c(c(C(=O)O)cc3ccccc23)S1(=O)=O 11536144 ZTJGXDGAXGWOGR-UHFFFAOYSA-N 335.293 0.767 0 1 ECAF in-vivo COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@]1(O)C=CO[C@@H]1O2 13308681 QSHBSBLCKIPCKO-SJORKVTESA-N 344.275 0.965 0 1 ECAF endogenous,in-man COC(=O)[C@]1(O)c2c(oc(-c3ccc(O)cc3)cc2=O)OC=C[C@H]1O 2356409892 WEMFCNJAKPAGGS-CXAGYDPISA-N 346.291 0.640 0 1 ECAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)N(C(C)=O)[C@@H]21 100142208 UTZYQKLXDWNORI-NYZISEANSA-N 346.383 0.565 0 1 ECAF Cc1ccccc1OCC(=O)NN1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 101032519 YSBRSZUDCWLCHW-JURCDPSOSA-N 328.324 0.343 0 1 ECAF Nc1cccc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O 58563979 RYJPQKQUHBUWHO-HJQYOEGKSA-N 327.233 0.393 0 1 ECAF O=C(O)CCNC(=O)c1cncc(C(=O)NCCC2CCNCC2)c1 29488379 SCVHEMZAIMRIEW-UHFFFAOYSA-N 348.403 0.406 0 1 ECAF Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)Cc1ccccc1 29332337 WKDNJHAMSPAKEX-GWJCSSMESA-N 329.356 0.105 0 1 ECAF CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)c3cccn3C)CCN2C1=O 2356541699 WVOWXRTZAQMYIU-UBHSHLNASA-N 332.404 0.269 0 1 ECAF CNC(=O)C=CC1=C[C@H]2[C@H](O)Nc3c(ccc(C)c3O)C(=O)N2C1 2356621947 VMOHRPRQENZZPX-LRDDRELGSA-N 329.356 0.498 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCc1nccs1 618014680 UMLCWRNXGJKYDF-RWSFTLGLSA-N 345.428 0.967 0 1 ECAF Cc1noc(C)c1CN1C[C@H]2CCCO[C@@H]2[C@H](NS(C)(=O)=O)C1 299842151 JQVKWLCTSSLIFF-YUELXQCFSA-N 343.449 0.820 0 1 ECAF O=C(CCCCC1CCCCC1)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 1772626374 ZTMUKXWXXQKIQC-ABFRBSLYSA-N 328.453 0.298 0 1 ECAF CN(C)C(=O)Cn1cc(-c2ccc3oc(CN)cc(=O)c3c2)nn1 1857610623 RLJYLTIBMJIUTQ-UHFFFAOYSA-N 327.344 0.598 0 1 ECAF CC(=O)N(C(C)=O)n1c(Cc2ccc(C)cc2)nn(C(C)=O)c1=O 1857159 OOTIDNGGUVGHPE-UHFFFAOYSA-N 330.344 0.635 0 1 ECAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cncn3)[C@@H]2O)c1 2356297254 QSBWHMYNYRSPHK-QCODTGAPSA-N 332.360 0.102 0 1 ECAF Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2C)[C@@H]1O 2356297661 XDBHNDQPRZCVMQ-QCODTGAPSA-N 334.376 0.612 0 1 ECAF CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)CN1CCC(=O)NC1=O 215218227 FLCGUOROQYVKHK-AWEZNQCLSA-N 328.328 0.536 0 1 ECAF CN(C)/C=C1\C[C@H]2C(=O)N(Cc3ccccc3)[C@@H](N(C)C)N2C1=O 1911571614 ZNTBMVUPLXVODP-FYPROGPPSA-N 328.416 0.920 0 1 ECAF O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccc(F)cc3)c(=O)c12 137078774 MCVDDDQZBSRBDO-UHFFFAOYSA-N 339.282 0.517 0 1 ECAF Cc1c(O)cc(C(C)C)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 85947728 KKDBPBRQLCHZDX-OTJKEOIZSA-N 328.361 0.003 0 1 ECAF endogenous,in-man Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CC[C@@H](O)[C@@H]3C2)cc1 100051620 VUUZEWXIRFGRFE-MRVWCRGKSA-N 339.417 0.601 0 1 ECAF endogenous,world O[C@H]1[C@H](n2cc(Cl)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NC1CCOCC1 2356297442 ULUFSATXAAXDHO-HTOAHKCRSA-N 329.784 0.331 0 1 ECAF COCC1=C2[C@H](O)C[C@@]3(C)O[C@@]2(C[C@@](C)(O)CCC3=O)OC1=O 2356583951 NUZJLAKIDYZHSP-CXOGBFNASA-N 326.345 0.226 0 1 ECAF CCn1c(-c2nonc2N)nc2cncc(C(=O)NCCNC)c21 40834609 RIIYKHQJSKRYKG-UHFFFAOYSA-N 330.352 0.033 0 1 ECAF O=C(N1CCOCC1)N1C2CCC(O)(CC2)[C@@H]1CN1CCOCC1 299851105 FHVQWKTWLIQDEU-CKDBGZEDSA-N 339.436 0.129 0 1 ECAF CCC(=O)N[C@@H]1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1 1772607495 OUPXANVWMGEWCL-SECBINFHSA-N 329.360 0.403 0 1 ECAF O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nncs1 3905714 ZJKUEXVXMOBEGX-JXUBOQSCSA-N 333.373 0.467 0 1 ECAF O[C@@H]1[C@H](NCc2ccccc2Cl)[C@H]2CO[C@@H](O2)[C@H]1n1cncn1 2356294325 AZUKFLAGZQXSCU-QMIVOQANSA-N 336.779 0.747 0 1 ECAF NC(=O)c1cc([C@H](O)CNC[C@@H]2COc3ccccc3O2)ccc1O 26987061 OPRZKULXAYAKPF-IUODEOHRSA-N 344.367 0.954 0 1 ECAF Nc1cccc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@H]2[C@@H]1O 27519804 RYJPQKQUHBUWHO-OHBODLIOSA-N 327.233 0.393 0 1 ECAF COc1cc(NC(=S)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc(OC)c1 2356850674 PSFRAIFRTWPTEC-AAVRWANBSA-N 340.401 0.517 0 1 ECAF Cc1ccc(Cl)c(S(=O)(=O)N[C@H](CCC(N)=O)C(N)=O)c1 40980357 KBKSWZVPBQLGMZ-SECBINFHSA-N 333.797 0.046 0 1 ECAF COC(=O)[C@H](CCO[C@H]1CCCC[C@H]1C)NC(=O)[C@@H](N)CC(=O)O 40812671 GJUQDYCOLCOEAB-VOAKCMCISA-N 344.408 0.432 0 1 ECAF CN(C)CC(=O)N1[C@@H](CO)[C@H](c2ccccc2)C12CN(CC1CC1)C2 95663766 QORCLSIVAUQOOF-HKUYNNGSSA-N 343.471 0.999 0 1 ECAF N[C@H]1CC[C@@H]1c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587246106 CMWPUWUKOBVLLR-RYUDHWBXSA-N 336.417 0.789 0 1 ECAF O=C(CN1CCN(CCO)CC1)[C@@](O)(c1ccccc1)C1CCC1 22940313 FWYWNHRZLFAOIX-LJQANCHMSA-N 332.444 0.853 0 1 ECAF COc1cccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cccn3)[C@H]2O)c1 2356462997 LRSKBYFFIWEYKI-MTSZKFMLSA-N 331.372 0.707 0 1 ECAF COC[C@]1(O)CC[C@H](C(C)C)[C@H](C=C(CO)C(=O)O)[C@H]1C(=O)O 2356676764 XQFNJUGBCKSQRI-LMOYCYGVSA-N 330.377 0.750 0 1 ECAF O=C(Nc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356729401 FBHWUDHLCLIGEO-MRLBHPIUSA-N 330.344 0.731 0 1 ECAF CSc1cccc(NC(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)c1 25169419 WJGMRHZXSONJMY-YPMHNXCESA-N 348.428 0.972 0 1 ECAF biogenic C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 586959521 QHHZMNLDDJGQTA-ZDUSSCGKSA-N 334.361 0.186 0 1 ECAF NS(=O)(=O)c1cccc(Nc2ncccc2S(N)(=O)=O)c1 1772593913 RUHVXMJKOXNJEM-UHFFFAOYSA-N 328.375 0.120 0 1 ECAF CS[C@@H](F)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 25963402 RDUNEPCHMZVXKP-LTSDXPKBSA-N 329.357 0.076 0 1 ECAF O=C(O)CCN1C(=O)C[C@@]2(CC(CCC3CCNCC3)=NO2)C1=O 27656876 PTZSIFMTXAEGMX-INIZCTEOSA-N 337.376 0.515 0 1 ECAF CNCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCCC2)nn1 2356506758 PDOILEBUMRZQGI-FVQBIDKESA-N 332.452 0.330 0 1 ECAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2Cc2ccccn2)N1C 2356848364 PEDOWFKIHJFDFL-BFYDXBDKSA-N 346.431 0.408 0 1 ECAF COc1ccc(CCCC(=O)O)cc1[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O 36242742 MZHWDOHRGUAYNT-ODONNLBESA-N 340.372 0.645 0 1 ECAF CCCCN1C[C@H](Cn2nnc3c(N)nc(C4CC4)nc32)OCC1=O 84690965 TVDDTKOBIXXCAE-LLVKDONJSA-N 345.407 0.708 0 1 ECAF O=C1NC[C@H]2c3c(cccc31)CCN2CC(=O)N1C[C@@H]2CNC[C@@H]2C1 95583177 HDOYMGDWHZRIBU-LZWOXQAQSA-N 340.427 0.007 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1cc[nH]n1 618014270 OZGFBIBBJCRXDX-WBIUFABUSA-N 328.376 0.234 0 1 ECAF COC(=O)c1cc2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc2cc1OC 587970460 HUGMUXBVUGRLEF-QWRGUYRKSA-N 334.284 0.857 0 1 ECAF CN(C)CC1(COc2ccc(S(C)(=O)=O)cc2)C[C@@H](O)[C@H](O)C1 2356301669 SUGOLCBNGWCMGD-HUUCEWRRSA-N 343.445 0.533 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1 28100104 YQGHBUXZGIIJLQ-NSHDSACASA-N 349.322 0.360 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@]1(O)[C@@H](O)CO[C@H]1O2 2356678253 YOQNBLIVOLYMNJ-PZDALLCQSA-N 346.291 0.228 0 1 ECAF O=C(O)CCC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21 4260750 TZHAWLYVPOQGOL-DOMZBBRYSA-N 345.355 0.573 0 1 ECAF biogenic O=C(NCc1ccccc1)[C@H]1N[C@H]2c3cccc(=O)n3C[C@H]2[C@@H]1CO 95881256 NSMMMKJVNFUCIZ-ZZCKCESHSA-N 339.395 0.416 0 1 ECAF CC(=O)[C@H](C)S[C@@H]1N[C@H]2[C@@H](C(=O)NC(=O)N2C)N1CCC(C)C 618016105 HIWKGCCTBBJVTO-UUIJZJDISA-N 342.465 0.808 0 1 ECAF COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc2c(c1)OCO2)NC(C)=O 201438294 JNXYAMFIIZRBNJ-CABZTGNLSA-N 336.344 0.140 0 3 ECAF C[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)O 1642776 FEKYGMFLLGGTIT-NXEZZACHSA-N 343.380 0.091 0 1 ECAF NC(=O)c1ccc(Nc2nc(N3CCNCC3)nc3[nH]cnc23)cc1 53313533 KWTGBZYDWLLXNP-UHFFFAOYSA-N 338.375 0.605 0 1 ECAF COc1cccc2c(O)n3nc(C(=O)Nc4nnn[nH]4)cc3nc12 27851833 QFQADWAELYGGTB-UHFFFAOYSA-N 326.276 0.362 0 1 ECAF Nc1nc(OCC2CC2)c2ncn([C@@H]3C[C@H](O)[C@H](CO)S3)c2n1 40741444 NVPMZVUNJLJNNH-GUBZILKMSA-N 337.405 0.555 0 1 ECAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(CO)cc2[nH]1 586937917 HIRDKCYPXAIAAY-SECBINFHSA-N 335.389 0.828 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C[C@@H](O)[C@@H](O)CO 587608575 LRWFHQWXLPAUFM-KNPMLCFXSA-N 346.335 0.827 0 1 ECAF CCCNC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O 13683270 ZHRVSZKDLXIFPF-UHFFFAOYSA-N 331.328 0.384 0 1 ECAF Cc1ccccc1-n1c(=O)cc(N2CCC(C(N)=O)CC2)[nH]c1=O 252646 IMLOEHQTZRKPED-UHFFFAOYSA-N 328.372 0.536 0 1 ECAF Cn1cc(-c2cnn3c(N)c(Br)c(CCN)nc23)cn1 66111549 CDSFDYJYGXSDLX-UHFFFAOYSA-N 336.197 0.976 0 1 ECAF CCS(=O)(=O)NCC1(COc2cccc(C)n2)C[C@@H](O)[C@H](O)C1 2356562423 STSNFSCBFJZZHX-CHWSQXEVSA-N 344.433 0.210 0 1 ECAF O[C@@H]1[C@H](NC2Cc3ccccc3C2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1 2356688018 ISHVMLBMFGUKJW-ZKXLYKBJSA-N 327.384 0.666 0 1 ECAF O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NCc1ccncc1 95904065 LAUPKJTVJNTTLS-OAGGEKHMSA-N 345.399 0.299 0 1 ECAF CC(C)NC(=O)N[C@@H]1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]12 25169997 SNPTXZLUYULCFC-QLFBSQMISA-N 344.415 0.405 0 1 ECAF biogenic CC(C)NC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO 95904305 HEEHATNYTPMZPY-MELADBBJSA-N 327.425 0.519 0 1 ECAF Nc1n[nH]c2c(C(=O)Nc3ccc(Cl)cc3)c(N)n(N)c(=O)c12 5543622 VQDVBGXLXUVVDL-UHFFFAOYSA-N 333.739 0.509 0 1 ECAF NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccn3)nn2)cc1 1857643557 JPYUYFYRGAKWHH-UHFFFAOYSA-N 329.341 0.541 0 1 ECAF O=C(N[C@@H]1CCN2C(=O)[C@@H]3CCCCN3C(=O)[C@H]12)c1cccs1 2356305388 YGGBWAXXVGPHTM-MDZLAQPJSA-N 333.413 0.842 0 1 ECAF Cc1nnc(NC(=O)NCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 3905345 KKMCGVBIJNRBSR-YNFQOJQRSA-N 333.373 0.733 0 1 ECAF NC1=NC(=O)[C@H]2[C@@H](N=CN2COCCOCc2ccccc2)C(O)=N1 27423958 OWHMQFGNPAJFOE-CHWSQXEVSA-N 345.359 0.070 0 1 ECAF COc1cc2c(cc1OC)[C@@]1(OC2=O)[C@@H]2C(=C[C@@H](O)[C@H]1O)CCN2C 2356472175 NDQRWOMGPUUCEK-BUIXCFAXSA-N 347.367 0.435 0 1 ECAF COCC(=O)N1C[C@H]2COCCN2C2(CN(CC(C)(C)C)C2)C1 2356484000 GJELJAWJHRDICI-AWEZNQCLSA-N 325.453 0.276 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CO)C[C@@H](O)CO 587610527 QESMBAXPRVHHJK-PSZVPEGOSA-N 346.335 0.828 0 1 ECAF Cc1c([C@@H]2NCCc3c2c(C(C)C)nn3C)c(=O)n(C)c(=O)n1C 962915348 HNLJPLOMIIZMKO-HNNXBMFYSA-N 331.420 0.484 0 1 ECAF Nc1ccn([C@H]2C=C[C@@H](CO[P@](=O)(O)c3ccccc3)O2)c(=O)n1 6582353 FRGKTZGGBKZCKW-SMDDNHRTSA-N 349.283 0.807 0 1 ECAF CCn1cc(C2=NO[C@H](C(=O)NCCN3CCOCC3)C2)c(C)n1 20355848 RCLGUXOAGVBOCW-HNNXBMFYSA-N 335.408 0.153 0 1 ECAF COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](C)[C@H]1O 2356597601 NJRVAVUFDBKTDN-ZVRPKZHNSA-N 342.388 0.074 0 1 ECAF CN(C)/C=C1\C[C@H]2C(=O)N(CCc3ccccc3)[C@H](N(C)C)N2C1=O 1911572795 QWDACHMWDUSHQY-KYPGLKONSA-N 342.443 0.963 0 1 ECAF C[C@@H]1CN(C)C(=O)Cc2ccccc2O[C@H]1CN(C)S(C)(=O)=O 95662675 IQFPMXOCNQZWQH-DOMZBBRYSA-N 340.445 0.976 0 1 ECAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587231601 PKYIHGWZTNXSPJ-RKDXNWHRSA-N 335.364 0.801 0 1 ECAF O=C(O)[C@H]1[C@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@H]1C(=O)O 587970812 NJHIIXVWLRCHFX-ZSOGYDGISA-N 345.355 0.894 0 1 ECAF O[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O 28523575 QFBVUMCBEBYXCQ-BVIHXZOGSA-N 335.364 0.140 0 1 ECAF CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C 34148622 AHIWJYKDBBBJDM-XRCCKWKSSA-N 327.377 0.825 0 1 ECAF O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)NCc1ccccc1 45355793 CSHHCMRPEGASNX-HUUCEWRRSA-N 348.424 0.445 0 1 ECAF COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@H](O)[C@H](O)[C@H]3O)cc1 14724672 NRDKOXSXHXTKHR-YLFCFFPRSA-N 348.351 0.236 0 1 ECAF biogenic OC[C@H]1O[C@@H](n2cc(F)c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O 45287193 VUBRYLFHJNXTMF-QGMIFYJMSA-N 335.291 0.442 0 1 ECAF CCOC(=O)N1CCN(c2nc3nonc3nc2N2CCCC2)CC1 12430558 OPKQSSWBXNUOHO-UHFFFAOYSA-N 347.379 0.892 0 1 ECAF C[C@H]1ON(CCc2c[nH]cn2)C(=O)[C@@H]1NC(=O)c1ccccc1O 14681997 XYEWTJQWOJBDBL-QMTHXVAHSA-N 330.344 0.619 0 1 ECAF endogenous,in-man CCc1oc(=O)cc2c1C[C@H]1OC(=O)[C@@]3(C)C[C@@H](O)[C@@H](O)[C@@]2(C)[C@@H]13 1857644928 SOZHAXONMCJITF-DVGRREASSA-N 334.368 0.689 0 1 ECAF CC[C@@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O 2047163 VRMPGTOTVVJQMU-SNVBAGLBSA-N 334.265 0.658 0 1 ECAF in-vitro O=c1[nH]c(=O)n([C@@H]2CO[C@@H](CO)S2)cc1/C=C/Br 6524108 WTEBTXWQAAHZCX-PPYPBTKYSA-N 335.179 0.483 0 1 ECAF CNC(=O)[C@@H](Cc1ccccc1)N1CCC[C@@H]1C(=O)NCCOC 2356479475 RIGAOAUBMLNKSR-HZPDHXFCSA-N 333.432 0.571 0 1 ECAF CC(=O)O[C@@H](C)[C@H](O)[C@H](O)[C@@H](/C=C\[C@H]1CC=CC(=O)O1)OC(C)=O 34175673 BBWWRLZIRMRLLC-KRSRSDIASA-N 342.344 0.019 0 1 ECAF Cc1cnc(N2CCC[C@H](C(N)=O)C2)nc1N[C@@H]1CCSC1=O 82203533 QNQUYLOSXYISGV-WDEREUQCSA-N 335.433 0.931 0 1 ECAF [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N3CCCC3)nc2=O)[C@@H](F)[C@@H]1O 149799291 AKWOBAQYYFEZEC-MEWQQHAOSA-N 340.315 0.070 0 1 ECAF CNC[C@H]1Oc2c(NS(C)(=O)=O)cccc2C(=O)N(C)C[C@@H]1C 95663412 BWCUHOFVRPQDOM-GXFFZTMASA-N 341.433 0.747 0 1 ECAF Cc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C)c1Cl 238739354 FMLMRONCWGONGX-BYNIDDHOSA-N 332.736 0.228 0 1 ECAF CN1C[C@H]2COCCN2C2(C1)CN(C(=O)COc1ccccc1)C2 2356288694 JGHGEWLOHPWRSK-HNNXBMFYSA-N 331.416 0.293 0 1 ECAF CC(C)NC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@H]1COCCN12 2356288979 NNGHJMSDBLGLBX-AWEZNQCLSA-N 338.452 0.358 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1-c1ccc(Cl)o1 26469998 XMWRRADZWTVZNE-BCMRRPTOSA-N 328.708 0.091 0 1 ECAF Cn1cccc1C(=O)N[C@@H]1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2C1 2356316458 KUQDRZIHOXAFIV-XBFCOCLRSA-N 330.388 0.119 0 1 ECAF O=C(NCc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@@H]1O 2356317509 XNWHSELZLIEQJL-QCODTGAPSA-N 344.371 0.408 0 1 ECAF O=P(O)(O)C(O)(CCCCCN1CCCC1)P(=O)(O)O 27206768 GZKCHWCZAJPTAY-UHFFFAOYSA-N 331.242 0.644 0 1 ECAF Cc1ccc(-c2c(O)ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2=O)cc1 95559015 NLRQZZPOUMJRSL-DNNBLBMLSA-N 333.340 0.141 0 1 ECAF CN1CCN(CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1 28524281 DFCSHEJXKCQTBI-INIZCTEOSA-N 328.416 0.623 0 1 ECAF CC(C)[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@@H](C)C(=O)O)CC1 4090494 KOYHYIXVOFGDGD-YWPUVAFDSA-N 327.425 0.482 0 1 ECAF biogenic CO[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@H](O)[C@@H]1O 14724696 SJVLITUOIFWQGB-OVWQWFNUSA-N 332.352 0.881 0 1 ECAF biogenic C[C@@H]1[C@@H](COC(=O)c2ccccc2)O[C@@H](n2cnc(C(N)=O)n2)[C@@H]1O 40918248 FZIOQSIPPWKGMO-SDBHATRESA-N 346.343 0.128 0 1 ECAF CS(=O)(=O)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2CC1CC1 95794893 PAUIXCYKUXMXBH-JKSUJKDBSA-N 336.457 0.871 0 1 ECAF CN(C[C@H]1Cc2c(N)nc(N)nc2NC1=O)c1ccc(C(=O)O)cc1 27101826 PXYXJFDCKWIVKV-SECBINFHSA-N 342.359 0.586 0 1 ECAF CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cnccn3)CCN2C1=O 2356757201 UTTHWSDIXJXPQX-DYEKYZERSA-N 345.403 0.111 0 1 ECAF Nc1cccc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O 40718792 RYJPQKQUHBUWHO-JTLRNRKASA-N 327.233 0.393 0 1 ECAF C1CN([C@@]23O[C@]4(N5CCOCC5)[C@H]5[C@@H]2[C@H]2C[C@@H]5[C@@H]5[C@@H]2[C@@H]3[C@@H]54)CCO1 195497560 PAVVWRIOHJQCFS-KXTXZCONSA-N 330.428 0.461 0 1 ECAF CCC(=O)N[C@@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@H]1CO 95907643 PXKHQBILDJSPHW-KFWWJZLASA-N 339.440 0.165 0 1 ECAF COc1cc(/C=C\C(=O)O[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O 13522784 DUDGAPSRYCQPBG-BYCRGOAPSA-N 340.284 0.894 0 1 ECAF O=C(O)[C@H](CCc1ccccc1)NCC(=O)N1CCC[C@@H]1C(=O)O 27729142 SPHRAISRZKPIFQ-UONOGXRCSA-N 334.372 0.738 0 1 ECAF COCC(=O)N[C@@H]1CCC[C@H](C(=O)NC2CC2)CC(=O)N(C)C1 2356302308 RBGOFZJVFBANAF-WCQYABFASA-N 325.409 0.045 0 1 ECAF COC(=O)c1ccc(NC[C@H]2Cc3c(N)nc(N)nc3NC2=O)cc1 27107949 IKJCRACCUBBQQF-SECBINFHSA-N 342.359 0.651 0 1 ECAF N[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(COc2ccccc2)n1 2356754177 MQJHMVSDPYRWKX-TWMKSMIVSA-N 329.400 0.915 0 1 ECAF CCOC(=O)[C@@H]1CCNC(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587441462 UBAOLRTZUVIUNB-VNBZBWLYSA-N 345.351 0.881 0 1 ECAF CCCc1c(O)ccc2c1O[C@@](CO)([C@H](O)[C@@H](O)[C@H](C)O)CC2=O 587486194 XESGPDHDGVAPLJ-AUVZDXODSA-N 340.372 0.144 0 1 ECAF COCCc1nccc(C[C@@H]2[C@H](NCC(C)C)C[C@@H](O)[C@H]2CO)n1 2356566571 MEPKYUGHAZHIBC-MWDXBVQZSA-N 337.464 0.812 0 1 ECAF CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1 95903785 PFGNXOLUMVWCDO-BFHYXJOUSA-N 348.465 0.141 0 1 ECAF Cn1cc(C(=O)NC[C@H]2OC[C@H]3CCN(C4CCOCC4)C[C@H]32)cn1 299843055 LNPPBAJHGWLFBI-KBRIMQKVSA-N 348.447 0.666 0 1 ECAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)[C@@H]1C[C@H]1OC2=O 253780657 NAKLYQWJSWAGRL-WNCDQNTKSA-N 334.324 0.654 0 1 ECAF C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)O 1642777 FEKYGMFLLGGTIT-UWVGGRQHSA-N 343.380 0.091 0 1 ECAF COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@]1(O)CC[C@@H](O)[C@H]3O 2356457869 DFOCCDUEYLZMRH-AHBIMHKDSA-N 335.356 0.085 0 1 ECAF N[C@H](Cc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1)C(=O)O 14824968 SGUXCLISHNMIEC-LLVKDONJSA-N 333.296 0.977 0 1 ECAF biogenic CCOC(=O)/C=C1\O[C@]2(O)C[C@@H]([C@H]3CO[C@@H]2O3)[C@@H]1C(=O)OCC 1444581 HLVFWZZCWCYWOB-PKNTYZCHSA-N 328.317 0.093 0 1 ECAF CC(C)CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NC(C)C 169304246 OFWBCJNVYJIYSI-CQSZACIVSA-N 333.454 0.030 0 3 ECAF COc1ccc(CN2C[C@@H]3CN(S(C)(=O)=O)CCN3C2=O)cc1 2356420089 NROLSTMNWDTZIL-CYBMUJFWSA-N 339.417 0.577 0 1 ECAF O=C(O)CN1CCC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O 26577060 HQZJWSMNDGZOHU-KBPBESRZSA-N 334.372 0.738 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC(=O)Nc3cccnc3)[C@@H]2O)c1 2356587216 CECGPPQTWIYBJM-QTVXIADOSA-N 345.359 0.434 0 1 ECAF Cc1cc(=O)cc2c3c1C[C@]1(O)[C@H]4C[C@@H](C)[C@@](CC2)(C(=O)O4)[C@]31O 1857574710 IMEBKOWDDVDWPR-YFMDLCEXSA-N 328.364 0.728 0 1 ECAF O=S(=O)(NC[C@@H]1OC[C@H](NC2CCCC2)[C@@H]1O)c1ccccc1 2356300458 WSNYVQIUBVJJQC-JYJNAYRXSA-N 340.445 0.625 0 1 ECAF O=C(COc1ccccc1)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@@H]1O 2356674447 ITVHQBOXPBZMRC-ONIAQPFYSA-N 328.368 0.855 0 1 ECAF CN[C@H](C)C(=O)N[C@@H]1CCN2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1 2356847547 OXMRNJANCQPUPH-YRGRVCCFSA-N 336.436 0.838 0 1 ECAF CCNC(=O)N[C@@H]1CN(CC(=O)NCc2ccccc2C)C[C@@H]1OC 69902634 TWOIWSODXCMOIC-CVEARBPZSA-N 348.447 0.630 0 1 ECAF Cc1ncc(C)n2nc(CCc3nc(N4CC[C@@H](O)C4)nn3C)nc12 218517216 ZXBOSPYXPGCZCD-GFCCVEGCSA-N 342.407 0.226 0 1 ECAF O=C(c1c(O)cc(O)cc1O)[C@@H](O)[C@H](O)c1cc(O)c(O)c(O)c1 14616609 ZOKIDPTZJHTZQM-DOMZBBRYSA-N 338.268 0.197 0 1 ECAF biogenic N[C@@H](CO)C1=N/C(=C\c2c[nH]c3ccccc23)C(=O)N1CC(=O)O 98209428 JQODGFVDKNHIFR-LEBPBNDJSA-N 328.328 0.154 0 1 ECAF in-vitro CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(C(N)=O)cc2[nH]1 587204237 NYDYAYNNNBXTRL-GFCCVEGCSA-N 331.376 0.741 0 1 ECAF Nc1ncn(C(=O)Nc2ccc(NC(=O)n3cnc(N)n3)cc2)n1 1772572384 XNZRMNZGMWELJT-UHFFFAOYSA-N 328.296 0.194 0 1 ECAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 14443988 UNNZZQOFLFJJJZ-KTDXIVQUSA-N 341.360 0.139 0 1 ECAF endogenous,in-man Nc1ccnc2c1c(-c1ccccn1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 1857590326 ZTNXMTJPJQPXOA-DNNBLBMLSA-N 342.355 0.292 0 1 ECAF O=C(Nc1ccncc1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 4925351 MWBVAFAPWLGUDO-LLVKDONJSA-N 335.389 0.844 0 1 ECAF CCOC(=O)C(NC[C@H](O)COc1ccccc1C)C(=O)OCC 53045218 SFEVIBIFINQGQX-ZDUSSCGKSA-N 339.388 0.819 0 1 ECAF CCOC(=O)C1=CNS(=O)(=O)N[C@H]1c1ccc(C(=O)OC)cc1 61958775 ARTQQCAZSBRVRT-LBPRGKRZSA-N 340.357 0.399 0 3 ECAF C[C@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)C(=O)N([C@H](C)C(=O)O)C3=O)O1 3804766 VQOAQUIDELNUAB-MYINAIGISA-N 349.295 0.486 0 1 ECAF biogenic Cc1cn([C@H]2C=C[C@@H](CN3CCC(C(=O)O)CC3)O2)c(=O)[nH]c1=O 71316192 QVAKAHRTARPVHG-QWHCGFSZSA-N 335.360 0.095 0 1 ECAF CCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CC1CC1 71318791 FVGLBDWFIGZLMG-DOTOQJQBSA-N 328.453 0.959 0 1 ECAF O[C@@]1(CN2CCc3nnc(Cc4cccnc4)n3CC2)CCCNC1 72419482 CMSFKCREWGCIRD-SFHVURJKSA-N 342.447 0.237 0 1 ECAF O=C(O)[C@H]1O[C@@H](OCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 238781476 WPPQYZITRWXIRF-KSXIZUIISA-N 334.324 0.249 0 1 ECAF O=C1N[C@@H]2CCCC[C@H]2N[C@@H]1Cn1nc(-c2cccs2)oc1=O 618013003 ASUVONHJQDDVDF-GMTAPVOTSA-N 334.401 0.964 0 1 ECAF CC(C)C[C@H]1C(=O)N(CCC(=O)C(N)=O)C(=O)[C@@H]1c1ccc(O)cc1 473198630 SUYXJMWPVBDUAU-UKRRQHHQSA-N 346.383 0.951 0 1 ECAF CC1=C(c2ccc3nc(C[C@@H](O)CC(=O)O)[nH]c3c2)NNC(=O)C1 586892796 WAGSNHZBWKKHNT-SNVBAGLBSA-N 330.344 0.697 0 1 ECAF CO[C@@H]1CCC[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963218841 JJDSHWIZSZOYPJ-ZLJVHPLZSA-N 344.415 0.952 0 1 ECAF CCOC(=O)c1cc(=O)c2cc(NC(=O)Cc3nnn[nH]3)ccc2o1 169318369 DRZWNSQFIHJIQA-UHFFFAOYSA-N 343.299 0.664 0 1 ECAF CNCCCNC(=O)c1cc(-c2ccncc2)n2ncnc(N)c12 169704041 XOPYMNICVOZWGG-UHFFFAOYSA-N 325.376 0.713 0 1 ECAF N[C@@H](CCC[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O)C(=O)O 1857645506 KCCHWBJKDKYLBH-YSDIBMRGSA-N 337.328 0.984 0 1 ECAF CC(C)(C)OC(=O)Cn1ncn(NC(=O)Cc2ccccc2)c1=O 1637801 PMNQGGXLFKDVJN-UHFFFAOYSA-N 332.360 0.699 0 1 ECAF COCCNC(=O)c1cnc2sc(N3CCCCC3)nn2c1=O 8602951 SZLWYLJCOCKIQH-UHFFFAOYSA-N 337.405 0.518 0 1 ECAF O=c1[nH]c(=O)n([C@H]2CCC[C@H]2CO)cc1I 26153526 FPVKYQHLGQGPJA-XPUUQOCRSA-N 336.129 0.475 0 1 ECAF Nc1ccn([C@@H]2CS[C@@H](CO[P@](=O)(O)C(=O)O)O2)c(=O)n1 26285956 YXRYHVOXZABZAA-BQBZGAKWSA-N 337.250 0.294 0 1 ECAF N=C(CCC(=O)O)C1=N/C(=C/c2ccc(O)cc2)C(=O)N1CC(=O)O 64746672 HQWMTGYOYORUQE-IWSOXNGDSA-N 345.311 0.943 0 1 ECAF in-vivo O=C(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1ccccc1)C1CC1 2356814221 BYQVFYQLMNEWHZ-TUVASFSCSA-N 341.371 0.574 0 1 ECAF CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CC(N)=O)C(=O)O 66259415 SFHWXWLBENEEBB-STQMWFEESA-N 331.372 0.320 0 1 ECAF CN(C)S(=O)(=O)N1CC[C@]2(C[C@H](OCc3ccncc3)CO2)C1 96110881 SKHPLKBHVICHGK-GJZGRUSLSA-N 341.433 0.638 0 1 ECAF C[C@@]1(c2cnccn2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226804 XXPZQXSVABRDQS-NVGCLXPQSA-N 338.371 0.221 0 1 ECAF O=C(NCc1ccccc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@@H]1O 2356317507 XNWHSELZLIEQJL-LJIZCISZSA-N 344.371 0.408 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)c1ccc(F)cc1 2356287254 FRUWIPAWBVFJAI-PMPSAXMXSA-N 338.379 0.452 0 1 ECAF C[C@@H]1C(=O)OCCCn2ccc(c2)COC(=O)[C@](C)(O)[C@]1(C)O 2356404865 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2356417031 NQDJOKBDJLPWHB-IXDOHACOSA-N 345.374 0.869 0 1 ECAF CN1CCC(N[C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@@H]2O)CC1 2356287517 LAIWXHFVLUJKTB-UMVBOHGHSA-N 339.461 0.290 0 1 ECAF O=C(Nc1ccc(F)cc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@H]1O 2356294151 ALTFLCUACKDHPS-ZSAUSMIDSA-N 348.334 0.870 0 1 ECAF CC(C)(C)CCN1CC2(C1)CN(S(C)(=O)=O)C[C@H]1COCCN12 2356483145 XZRKAMUQAWVNLM-AWEZNQCLSA-N 345.509 0.453 0 1 ECAF NC(=O)/C(=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21)c1ccc[nH]1 144056203 GDTUCINIGAXVNH-QXMHVHEDSA-N 332.341 0.010 0 1 ECAF CC(=O)O[C@H]1CC[C@]2(O)C[C@@]3(O)OC(=O)C(C)=C3[C@@H](O)[C@]2(C)[C@H]1C 238733272 PKTIIRCZPABZBR-UWDBDOTASA-N 340.372 0.412 0 1 ECAF COC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(C)=O 25412564 FDTGDHAEUYGUFQ-CYBMUJFWSA-N 326.374 0.081 0 1 ECAF biogenic NS(=O)(=O)c1ccccc1NC1=c2cc(Cl)ccc2=NC1=O 653724588 DCPSPYCURGYUMQ-UHFFFAOYSA-N 335.772 0.368 0 1 ECAF Cc1cn([C@@H]2C[C@H](O[C@@H]3CCCCO3)[C@H](CO)O2)c(=O)[nH]c1=O 5844096 OXJNHJLFDYNDBW-ZDEQEGDKSA-N 326.349 0.037 0 1 ECAF Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(O)C(F)F)O2)c(=O)[nH]c1=O 29250029 SYTJPCKJVFAMQN-HTQZYQBOSA-N 338.203 0.723 0 1 ECAF C[C@@]1(O)[C@@H](CO)O[C@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O 36124241 BSUJYKOQGOFUAN-WJCKQCIISA-N 349.391 0.182 0 1 ECAF O=C(O)c1cn(C2CC2)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O 43119477 XGWOHRGCTHAHID-VXGBXAGGSA-N 349.318 0.111 0 1 ECAF Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OCCN)c12 96914051 BSXZZFIQWYUXTK-UHFFFAOYSA-N 333.388 0.896 0 1 ECAF CCc1n[n+](=O)c2ccc(OCCCN3CCOCC3)cc2n1O 377815867 FGUCCOVKDVNYRX-UHFFFAOYSA-N 335.384 0.852 0 1 ECAF CN1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)NCc1ccco1)N2C 35442374 BTHLYVXDFIALAS-BJJXKVORSA-N 334.420 0.179 0 1 ECAF biogenic COC1(OC)CC(CO)(CNc2nc(N)nc(Cl)c2C=O)C1 1645765 GIAPDRJZWMCXDY-UHFFFAOYSA-N 330.772 0.698 0 1 ECAF Cc1ncc(COP(=O)(O)O)c(CNc2co[nH]c2=O)c1O 2046808 PXWFNGNWQUPGPJ-UHFFFAOYSA-N 331.221 0.598 0 1 ECAF in-vivo Cn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21 4238987 TWNXRSCINBDMIW-UHFFFAOYSA-N 328.401 0.862 0 1 ECAF Cn1ccnc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@H]1O 2356294595 CRGGLNCVPZOFQS-CYDRSHDDSA-N 339.783 0.086 0 1 ECAF Cc1ccc(C[C@@H](CO)NC(=O)/C=C/c2c(C)[nH]c(=O)[nH]c2=O)cc1 29341024 UWTUZCCEEMXUOI-NPQIQWPPSA-N 343.383 0.413 0 1 ECAF CCCC(O)(CCC)CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 66080161 CQUHLFTYRMCWNT-YYIAUSFCSA-N 347.496 0.637 0 1 ECAF CC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(C)CC1 2356347304 MUIRNODWUQLLIJ-ZACQAIPSSA-N 337.512 0.652 0 1 ECAF Cc1cn([C@H]2C[C@@H](OCc3ccccc3)[C@H](CO)O2)c(=O)[nH]c1=O 38154227 NGGASHOTQGRVLP-QLFBSQMISA-N 332.356 0.710 0 1 ECAF CO[C@@H]1O[C@H](Cn2cc(COC(C)=O)nn2)[C@@H]2OC(C)(C)O[C@@H]21 87613095 AUXGHWGLINFNKA-MROQNXINSA-N 327.337 0.233 0 1 ECAF COC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1 199225468 BNFUKZRPPNMXAS-MRVWCRGKSA-N 343.401 0.437 0 3 ECAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1 586887568 FTZNGZADMCUFIE-STQMWFEESA-N 343.405 0.028 0 1 ECAF N[C@H](CC[P@](=O)(O)[C@@H](O)c1ccc(CCC(=O)O)cc1)C(=O)O 1772572352 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CCCCCCNC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O 27711746 AIXQKCZCROQOJJ-BFHYXJOUSA-N 325.409 0.663 0 1 ECAF Nc1ncnc2c1ncn2[C@@H]1C[C@H](CCP(=O)(O)O)C[C@@H]1O 29308546 CSGNCBBJDOJZRT-YIZRAAEISA-N 327.281 0.288 0 1 ECAF CCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95677946 RAGICHRDMJGUIX-RDBSUJKOSA-N 348.465 0.237 0 1 ECAF Cc1cc(CNC(=O)C[C@@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2C)no1 618014042 LVXPQDGSFQQPCS-DETPVDSQSA-N 343.387 0.807 0 1 ECAF CNS(=O)(=O)c1ccc(CCc2nc3c(O)ncnc3[nH]2)cc1 586945707 ALRMTZKCIVMCBD-UHFFFAOYSA-N 333.373 0.752 0 1 ECAF CCN(C)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1772575045 KWMGFSZGEORFBE-PHIMTYICSA-N 338.437 0.711 0 1 ECAF O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O 2356344110 ZSNJTOPETOJKDH-HNXYORABSA-N 334.294 0.930 0 1 ECAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@@H]1O 2356308665 MWKVSCNFLFUYOX-RYPNDVFKSA-N 336.392 0.541 0 1 ECAF C[C@H]1CN(c2ccnc(CCO)n2)CCN1c1ccnc([C@@H](C)O)n1 27623461 MLHXTNONAIYIRS-QWHCGFSZSA-N 344.419 0.570 0 1 ECAF CC(C)C(=O)NCCNC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 40503964 HUFHXFOZNMFTCZ-AWEZNQCLSA-N 343.449 0.453 0 1 ECAF OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccc(-c2ccsc2)cc1 49112809 JTQCHTZLMPHOLJ-LTIDMASMSA-N 334.441 0.732 0 1 ECAF Cc1nnc(NC(=O)NCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)s1 195277110 KKMCGVBIJNRBSR-KYXWUPHJSA-N 333.373 0.733 0 1 ECAF CS(=O)(=O)N1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2C1 25207842 NMOUGJTWAPEITA-NSHDSACASA-N 343.792 0.378 0 1 ECAF biogenic COc1ccc(CNc2c3n(c(=O)n(CCN)c2=O)[C@@H](C)CN3)cc1 82211097 YVYAAUANYUHEPB-NSHDSACASA-N 345.403 0.576 0 1 ECAF COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)OC=C(C)[C@H]1O 142318963 WSFQFDPAWTWVMC-CZUORRHYSA-N 334.280 0.516 0 1 ECAF COc1ccc(N2C(=O)[C@@H]3C[C@H](NC(=O)[C@@H](C)O)CCN3C2=O)cc1 25199477 YSJXMDXIKCTFFC-GYSYKLTISA-N 347.371 0.492 0 1 ECAF biogenic NC(=O)Cc1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1 205263755 HNEODCCAWZXTMR-UHFFFAOYSA-N 337.387 0.457 0 1 ECAF CC1(C)S[C@@H](C(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)S1 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332.308 0.438 0 1 ECAF CCOC(=O)CNC(=O)Cn1ncc2c(=O)oc3ccccc3c21 5004015 QVYJUWBRLHZNIM-UHFFFAOYSA-N 329.312 0.822 0 1 ECAF CCOc1cc2c(cc1OCC)[C@@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1NC2=O 1857568626 NFAYRNNIKOLKQZ-MHNJDXPRSA-N 337.372 0.166 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccncc2)[C@H]1O)c1cccs1 2356343028 KNMXJWBOUFWCGF-KCQAQPDRSA-N 333.413 0.791 0 1 ECAF CN(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1 101426808 JOVKKVDNLDKENF-KBPBESRZSA-N 331.376 0.039 0 1 ECAF O=C(NCCC[C@@H](NC(=O)c1cccnc1)C(=O)O)c1cccnc1 2356752644 GWGCCROAIRTSJG-CQSZACIVSA-N 342.355 0.870 0 1 ECAF C[C@H](NC[C@@H]1NC[C@@H](O)[C@H]1O)C(O)(c1ccccc1)c1ccccc1 40810577 YKDIBSLOOWMSJH-FZDIXFNVSA-N 342.439 0.594 0 1 ECAF CN1CCN(C[C@H]2OC[C@@H]3CCN(C(=O)c4cnccn4)C[C@H]23)CC1 96056264 SHNHNDSKLHHHLU-YQQAZPJKSA-N 345.447 0.201 0 1 ECAF CC(C)C[C@@H]1C(=O)N(CCC(=O)C(N)=O)C(=O)[C@H]1c1ccc(O)cc1 473198631 SUYXJMWPVBDUAU-ZFWWWQNUSA-N 346.383 0.951 0 1 ECAF CCn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O 1857771594 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CC[C@H](C)[C@@H](N)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)O)CC1 504687238 VRWZLFVPHZTUAR-GMZKHCIJSA-N 341.452 0.872 0 1 ECAF biogenic CN(Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1)C(=O)CN 142764770 WLDMGLVKOTVKCB-UHFFFAOYSA-N 341.415 0.897 0 1 ECAF O=C(O)[C@H](O)[C@@H](O)c1nc2c(Br)cnc(Cl)c2[nH]1 586893042 UIBIQHRVQLWAEL-PHDIDXHHSA-N 336.529 0.853 0 1 ECAF NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(F)cc2)cc1 46468798 LJOLDTOCRMMIEK-UHFFFAOYSA-N 337.332 0.548 0 1 ECAF O=C1NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1 13375043 LEWMERXWKZWRBX-DAXSKMNVSA-N 325.122 0.461 0 1 ECAF CN(C)CCNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1 1894437 VMZDSUHQMLUIEF-UHFFFAOYSA-N 333.460 0.902 0 1 ECAF CCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cc3occc3n12 20416705 RTWUXWUSCXBMPA-UHFFFAOYSA-N 343.387 0.579 0 1 ECAF O=C(O)CCC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12 8296581 KDAAQMRIKIZHOW-FZMZJTMJSA-N 331.328 0.203 0 1 ECAF biogenic Cc1ccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c2n1 586934897 AGELDAMTXMSUAT-UHFFFAOYSA-N 345.384 0.697 0 1 ECAF CC(C)N(C(=O)N1C[C@@H](NC(=O)[C@H](C)N)[C@@H](C(=O)O)C1)C(C)C 13862546 SISRWVCVHHFNAZ-SDDRHHMPSA-N 328.413 0.074 0 1 ECAF CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)O 1642772 DEDJFQPRIGXGEH-GXSJLCMTSA-N 345.396 0.241 0 1 ECAF O=C(O)c1ccccc1NC=C(O)[C@@H](O)[C@H](O)COP(=O)(O)O 2356319623 ROPHCNATZCNDSR-GHMZBOCLSA-N 349.232 0.027 0 1 ECAF CCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(C)CC3)nc21 26822169 IWZVZCRJUGDOLC-UHFFFAOYSA-N 331.376 0.449 0 1 ECAF Cc1nc2ncnn2c2c1CCN2c1ccc(S(N)(=O)=O)cc1 28019607 COJIQGUWQQCHOL-UHFFFAOYSA-N 330.373 0.774 0 1 ECAF C[C@@H]1CCC[C@@H]2C(=O)N[C@H](Cn3nnn(-c4ccccc4)c3=O)N[C@@H]21 618014852 JFWAVLOXXNAHCN-FAAHXZRKSA-N 342.403 0.279 0 1 ECAF C[C@]1(Cn2cccn2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963207498 QVKAPLDNXDWPGR-DCGLDWPTSA-N 340.387 0.280 0 1 ECAF N=C(N)NCCCCOc1ccc2c(c1)C(=O)N(CC(=O)O)CC2 13763506 RHFVBCQBLUXGMQ-UHFFFAOYSA-N 334.376 0.412 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)OC[C@H](C)N3C=O)C(=O)O1 27424163 OBTJCFJZODLADX-GWCFXTLKSA-N 333.344 0.892 0 1 ECAF CN1C=CCC(C(=O)Nc2ccn([C@@H]3CC[C@@H](CO)O3)c(=O)n2)=C1 100049344 VFSRFXPOXAAIPJ-JSGCOSHPSA-N 332.360 0.585 0 1 ECAF C[C@@H]1CC(=O)[C@@H]2[C@H](C1)C[C@H](O)[C@]1(O)[C@@H](O)c3c(O)cccc3C(=O)[C@H]21 2356473634 LSYFHKLTQRQVPD-OPLCNCGRSA-N 346.379 0.965 0 1 ECAF Cc1nc(C)c([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)o1 963216402 CMSNAFSRGPFUEI-OBJOEFQTSA-N 341.371 0.862 0 1 ECAF CN[C@@H](CSSC[C@H](NC)C(=O)NC1CC1)C(=O)NC1CC1 209678960 DGHVZGFCAJJDRR-RYUDHWBXSA-N 346.522 0.101 0 1 ECAF Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCC(F)(F)F)o1 13596577 VUZISXBSMGIECV-LLVKDONJSA-N 333.310 0.957 0 3 ECAF N=C(N)NC(=O)c1nc(-c2cc3cc(F)ccc3o2)c(N)nc1N 1857548990 KZJJECFERYVLOO-UHFFFAOYSA-N 329.295 0.817 0 1 ECAF Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2C)n(C)c1=O 4162138 DFOPURLGQJTSNZ-UHFFFAOYSA-N 337.449 0.549 0 3 ECAF CC[C@H](C)[C@@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1 8481271 IDMRETVRRPHMEG-YUTCNCBUSA-N 341.452 0.824 0 1 ECAF biogenic CC(C)S(=O)(=O)N1C[C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1 2356286437 UTNPSYSLLHAZEJ-ZIAGYGMSSA-N 339.417 0.231 0 1 ECAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(O)c1 115067705 UTKHNAVWNQFWSV-UHFFFAOYSA-N 330.344 0.493 0 1 ECAF CCN1CC[C@]2(C(=O)N3CCCC3)CCN(S(C)(=O)=O)CC[C@@H]12 299843376 QVWCGCJXIVLZBT-ZBFHGGJFSA-N 343.493 0.745 0 1 ECAF O=C(O)CNCCNCc1nc2ccc(CN3CCOCC3)cc2[nH]1 587229158 QEVAODNIRLCGMW-UHFFFAOYSA-N 347.419 0.159 0 1 ECAF O=P(O)(O)Oc1ccc(C(P(=O)(O)O)P(=O)(O)O)cc1 1857537131 UEGWOUOGLFXILR-UHFFFAOYSA-N 348.077 0.512 0 1 ECAF CC(C)(C)Cc1onc(OCP(=O)(O)O)c1C[C@@H](N)C(=O)O 13755626 ZQTKYLKUTZLDEU-MRVPVSSYSA-N 336.281 0.732 0 1 ECAF COC(=O)c1cc(Br)cnc1N1CC[C@H](N)[C@@H](O)C1 169304580 QFTVVHIQSNGZPF-UWVGGRQHSA-N 330.182 0.529 0 1 ECAF CO[C@@H]1C(=O)CC[C@]2(O)C[S@](=O)[C@@H](CC=C(C)C)[C@](C)(O)[C@@]12O 1857614009 BSYVISHSTILZRG-QUKDTEKZSA-N 346.445 0.065 0 1 ECAF CN1C(=O)[C@@](C)(O)[C@@H](O)[C@@H]1Cc1ccc2c(c1)C[C@H](C(C)(C)O)O2 49032054 YSTJGABLVSIEEQ-OGIUKLMXSA-N 335.400 0.256 0 1 ECAF Cn1c([C@@H](O)CCC(=O)O)nc2ccc(N(CCO)CCO)cc21 299853457 KPITXRQTULSFGL-AWEZNQCLSA-N 337.376 0.263 0 1 ECAF N=c1nc(O)c2ncn([C@H]3C=C(F)[C@@H](OCP(=O)(O)O)C3)c2[nH]1 1857538284 GZUDIHWPDZGDOV-FSPLSTOPSA-N 345.227 0.263 0 1 ECAF C[C@@H]1CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 102087762 INWWGYLFBRFPPX-GFCCVEGCSA-N 333.363 0.869 0 1 ECAF COc1cccc(CN2C[C@@H](O)CN(C(=O)C3CC3)CC2=O)c1OC 105847871 MQLWTQOVANZIOD-CQSZACIVSA-N 348.399 0.646 0 1 ECAF CC(C)(O)c1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)NC2CC2)nn1 2356301252 SAXPRUSRNFUQEA-KWCYVHTRSA-N 333.436 0.495 0 1 ECAF Nc1nc(OCC2CC2)c2ncn([C@@H]3C[C@@H](O)[C@@H](CO)S3)c2n1 27628910 NVPMZVUNJLJNNH-BBBLOLIVSA-N 337.405 0.555 0 1 ECAF COc1ccccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](N2CCCC2)[C@H]1O 2356855421 RDBSBNBBVOTVCI-ZBRFXRBCSA-N 334.416 0.734 0 1 ECAF CC1CCC(NS(=O)(=O)Cc2nc3c(O)nc(N)nc3[nH]2)CC1 586953017 PPXHSRPQRBWXBH-UHFFFAOYSA-N 340.409 0.639 0 1 ECAF CNS(=O)(=O)N1CCC(c2nc3ccc(C(=N)N)cc3[nH]2)CC1 586955444 YGXOEVJIDPFDPA-UHFFFAOYSA-N 336.421 0.491 0 1 ECAF N=C(N)NCc1cc(CNC(=N)N)cc(NC(=O)c2ccccc2)c1 27100738 HXJDWGRSSOPYEB-UHFFFAOYSA-N 339.403 0.905 0 1 ECAF O=C(O)CC[C@H](NC(=O)N[C@H](C(=O)O)c1ccc(O)cc1)C(=O)O 13529710 PYEGHCSZCNESDB-ONGXEEELSA-N 340.288 0.135 0 1 ECAF O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356443619 RFZQPUBFBMWPMZ-KCYAQADSSA-N 346.335 0.625 0 1 ECAF C[C@]12C[C@@H](O)C[C@@]34[C@@H]5[C@H]6O[C@@H]7C[C@@](C)(C[C@@]58C[C@@H]([C@H]13)N(C2)[C@H]4[C@@]78O)O6 2356768969 YPKPQZXUEBRDOE-ZKNRFIKASA-N 345.439 0.875 0 1 ECAF CCC(C)(C)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O 36123943 ZMZUNCIIBNTWJN-CYFJXOGMSA-N 337.380 0.038 0 1 ECAF NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1 45352617 LCBYKMOZFZMSHI-UHFFFAOYSA-N 328.349 0.901 0 1 ECAF CCc1cc(CC)n([C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2C(C)C)n1 618014065 BOIDQUIKEJIRCC-UMVBOHGHSA-N 334.424 0.654 0 1 ECAF COCC(=O)N1CCC(C(=O)NC[C@H]2COc3ccccc3O2)CC1 201464784 ZQIAAPAKJVLZPP-AWEZNQCLSA-N 348.399 0.828 0 3 ECAF Cc1noc2ncnc(N3CCC[C@H](C(=O)NCCN(C)C)C3)c12 7004257 CXSLLQQBJSRRBT-LBPRGKRZSA-N 332.408 0.820 0 1 ECAF C[C@@H](NCc1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O 27878043 ZLIJLEWZZAOXBM-YFKPBYRVSA-N 333.668 0.483 0 1 ECAF CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2ccncc2)c1=O 1911581451 YHYKIXZUZVEISM-UHFFFAOYSA-N 340.383 0.934 0 1 ECAF O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CN[C@H](CO)C2 13607018 BBGYNMHUJANUFW-NSHDSACASA-N 338.351 0.924 0 1 ECAF Cc1ccc(CCCc2cn3c(n2)[C@H](O)[C@H](O)[C@@H](O)[C@@H]3CO)cc1 169697542 FETSBCRHESSCQO-MWDXBVQZSA-N 332.400 0.669 0 1 ECAF CNC(=O)C=CC1=CN2C(=O)c3ccc(C)c(O)c3N[C@H](O)[C@H]2C1 2356396595 PRRWHBNSRJELFG-MLGOLLRUSA-N 329.356 0.845 0 1 ECAF CC(=O)N[C@@H](CSC(=O)C(C)(C)C)C(=O)NCCO[N+](=O)[O-] 29323136 NIOUBBPPXQAOHX-VIFPVBQESA-N 335.382 0.122 0 1 ECAF N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2)cc1 40972812 XQKHSFHKAXIDJB-CABCVRRESA-N 343.431 0.330 0 1 ECAF CCN1C(=N)[C@@H]2C(=O)N(CC)C(=S)N3CCCN(C1=S)[C@H]23 148414313 MVECRUAEIHDHCH-WPRPVWTQSA-N 325.463 0.681 0 1 ECAF COc1nccnc1N1CCC2(CC1)[C@@H](OCCN(C)C)C[C@H]2O 91486653 HENLMJKYMISSBF-KGLIPLIRSA-N 336.436 0.783 0 1 ECAF CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]21 5496909 VHDMVHZIKZHWEO-RTOGKPCTSA-N 335.364 0.302 0 1 ECAF biogenic C[C@@H]1C(=O)OCCCn2ccc(c2)COC(=O)[C@](C)(O)[C@@]1(C)O 2356404866 ZIUHRGJWJBISRY-RLCCDNCMSA-N 325.361 0.616 0 1 ECAF CN1CCC(N[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](n3cc(Cl)cn3)[C@H]2O)CC1 2356297605 WQRKHGVLLFYJJX-MRLBHPIUSA-N 342.827 0.246 0 1 ECAF CO[C@H]1[C@H](Oc2cccc(/C=C/CO)c2)O[C@H](CO)[C@H](OC)[C@@H]1O 238741885 QCSNPRWLVXLXTG-YKJZYJTGSA-N 340.372 0.179 0 1 ECAF CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)OC)CC[C@H]21 95886407 LLYGNRGSZXUGSI-DGAVXFQQSA-N 344.408 0.278 0 1 ECAF CN(C)CCN1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1=O 299843596 UUCUEJRAWWGERA-ZFWWWQNUSA-N 337.445 0.327 0 1 ECAF CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 6037727 CLJGMBYGTHRUNF-UYAXDHMUSA-N 332.393 0.356 0 1 ECAF in-man CC(C)C(=O)N[C@@H]1[C@H](c2ccc(N3CCOCC3)nc2)C[C@H](O)[C@@H]1O 2356287207 FBJIRQFMUMIUGW-DIECFANBSA-N 349.431 0.268 0 1 ECAF 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CC(=O)N(C)[C@@H](c1cccc2nc(O)c(O)nc12)P(=O)(O)O 13440471 HCRWZGNJDPZADV-GFCCVEGCSA-N 327.233 0.696 0 1 ECAF CCCSC[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 169323035 JWLKSXNQUFIINT-ORAHPGNNSA-N 327.406 0.005 0 1 ECAF Cc1nc2ccccn2c1CSCCNC1=NS(=O)N=C1N 26288055 TZMYATBMDWKOJO-UHFFFAOYSA-N 336.446 0.814 0 1 ECAF O=C(O)CCC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@@H]21 25410634 TZHAWLYVPOQGOL-IUODEOHRSA-N 345.355 0.573 0 1 ECAF biogenic NC(=O)C1CCN([C]2C=C(c3noc([C@H]4CCCN4)n3)C=CN2)CC1 2356811217 GFUQHCMARBGZOG-CYBMUJFWSA-N 343.411 0.681 0 1 ECAF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)C3CCCCC3)CO[C@H]12 6131189 QTWDREWZQFRVOU-REWJHTLYSA-N 326.393 0.964 0 1 ECAF biogenic O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1-c1ccc(Cl)o1 40498325 XMWRRADZWTVZNE-POZPLHJXSA-N 328.708 0.091 0 1 ECAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)CC)O1 95886475 UJPKIUVYSWGSQB-TUVASFSCSA-N 342.436 0.449 0 1 ECAF CCOC(=O)Cc1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1 586923407 SYNWQKQVZYGROU-VIFPVBQESA-N 327.277 0.846 0 1 ECAF O=C(Nc1cccnc1)[C@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]1O2 1857593702 DUBIZYVHYHRIHY-UBHSHLNASA-N 337.401 0.602 0 1 ECAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cc[n+](C)cc3)C[C@@H]12 27657185 UTBJLWDYBXAARU-SUZMYJTESA-O 335.405 0.652 0 1 ECAF CN1C(=O)[C@](C)(O)[C@H](O)[C@@H]1Cc1ccc2c(c1)C[C@@H](C(C)(C)O)O2 2356496724 YSTJGABLVSIEEQ-CTNYNGJSSA-N 335.400 0.256 0 1 ECAF CC(=O)N[C@H](CS[C@@H]1C=CC(Br)=C[C@H]1O)C(=O)O 2356719180 PWQBFQOMFVQBTE-OPRDCNLKSA-N 336.207 0.887 0 1 ECAF COc1cc(C=CC(=O)NCCCCNC(=N)N)cc(OC)c1O 2356854194 RMPWIMTWMOPCAR-UHFFFAOYSA-N 336.392 0.802 0 1 ECAF CO[C@H](C)CNC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1 1772593305 BOHQHPMJYAREQX-SNVBAGLBSA-N 334.380 0.951 0 1 ECAF COCC(=O)N1CCN2C(=O)N(CCc3cccs3)C(=O)[C@H]2C1 5433720 IZLJPFVNLVSFEA-GFCCVEGCSA-N 337.401 0.412 0 1 ECAF biogenic NCC(=O)N1CCC[C@@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26730246 QYDPOIHBRNHNBA-SFHVURJKSA-N 335.367 0.828 0 1 ECAF O=C(Cn1cnnn1)N1CCC[C@H](N2CCc3ccccc3C2)C1 23159608 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343.387 0.984 0 1 ECAF NC(=O)NCCC[C@H](N)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587259930 PJCDKDGSKYSGAY-ZDUSSCGKSA-N 346.435 0.843 0 1 ECAF O=c1oc(=O)n(Cc2ccc3c(O)nc(O)nc3n2)c2ccccc12 587557120 GPFQSIYPNILUJO-UHFFFAOYSA-N 338.279 0.752 0 1 ECAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](O)[C@@H](O)CO)N1 587830576 DNPZRTATJGLXGM-LOAFHTPPSA-N 334.185 0.878 0 1 ECAF O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCOCC1 212834 GBXQHDQCALLWRA-UHFFFAOYSA-N 325.346 0.245 0 3 ECAF O=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1 3805545 QOZKFVLJGZGBOI-CQSZACIVSA-N 339.436 0.596 0 1 ECAF C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N)nc2OC)n1 103254897 RFEALTNIUZSUMU-UHFFFAOYSA-N 349.376 0.724 0 1 ECAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCC(C)C)n1 2356566573 MEPKYUGHAZHIBC-YLFCFFPRSA-N 337.464 0.812 0 1 ECAF CC(=O)NC[C@H]1CN(c2ccc(C(=O)COC(C)=O)cc2)C(=O)O1 26574334 NSBBSKYKIYBZKF-AWEZNQCLSA-N 334.328 0.894 0 1 ECAF C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)C=C[C@H](O)[C@]2(C)[C@H]13 2356649176 BZKZHYNESFCJDW-APOPKTGJSA-N 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CCOC(=O)[C@@H]1N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C 27648587 SEZPYNATAKZCHY-BFHYXJOUSA-N 341.452 0.583 0 1 ECAF Cc1cn([C@H]2CO[C@@H](COCOC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O 40380420 SZPOVHRNRJLLKD-GHMZBOCLSA-N 342.348 0.280 0 1 ECAF CC1(C)C=Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 238767727 LWILOICQELCOQD-IBEHDNSVSA-N 338.356 0.050 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)C2CC2)O1 95884844 CEFRHJNSGXGPCX-YJNKXOJESA-N 340.420 0.011 0 1 ECAF Cc1ccc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c2c1 587218087 FETFYYIDIHCRMU-MWLCHTKSSA-N 348.359 0.175 0 1 ECAF Nc1cc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)O)cc3)C[C@H]1CN2 13542779 NDXBMSVOGTXESQ-LLVKDONJSA-N 327.344 0.734 0 1 ECAF in-vitro COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCSCC1 2356298687 UQCVACZPTRYKPG-KFWWJZLASA-N 327.494 0.508 0 1 ECAF COC1=N[C@](OC)(C(C)C)C(=O)N[C@@]1(O)[C@H](O)c1ccc(O)cc1 2356574685 IVBCBJAFOKUMAB-WQVCFCJDSA-N 338.360 0.288 0 1 ECAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(C(C)=O)C1 95793761 XQEZAXSDPOOUCN-CQSZACIVSA-N 329.400 0.923 0 1 ECAF COc1ccc(-c2cn(CC(=O)N3CCN(C)CC3)nn2)cc1OC 95783864 MWAWPCXJLHLLGX-UHFFFAOYSA-N 345.403 0.736 0 1 ECAF Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2ccnc3nccn23)c1 299851547 SKEHYVBVOKLFMN-GFCCVEGCSA-N 332.389 0.989 0 1 ECAF Cc1cc(=O)cc2c3c1[C@@H](O)[C@H]1[C@@H]3[C@]3(CC2)C(=O)O[C@H]1[C@H](O)[C@H]3C 1772653938 KGRCSNHPSYENDC-GZRZMCSESA-N 328.364 0.971 0 1 ECAF COC1CCN(C(=O)C[C@@H]2C(=O)NCCN2CC(C)(C)C)CC1 12301847 NZJVXVYMYJGKFE-CQSZACIVSA-N 325.453 0.860 0 3 ECAF Cn1c(=O)c2c(nc3n2CCN(c2ccc(F)cc2)C3)n(C)c1=O 1857601811 CTUMSDCOWIXQDI-UHFFFAOYSA-N 329.335 0.593 0 1 ECAF CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)CC=C[C@@H]1C 254003196 TVBDZXNQSRTUEA-CYDGBPFRSA-N 327.377 0.825 0 1 ECAF CC(=Cc1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@H]2O)c(O)c1)C(=O)O 2356379177 KODWUJKPORHWMA-CVBWYJGHSA-N 340.328 0.086 0 1 ECAF CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCNC3)S[C@H]12 26248345 FJZJDJKTJVNRBX-FBSDJGSXSA-N 330.431 0.637 0 1 ECAF CN1c2nc(-c3ccccc3)cnc2C(NCCN)=NS1(=O)=O 27420814 KKWATGYJNZDHTB-UHFFFAOYSA-N 332.389 0.133 0 1 ECAF CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cccnc3)O[C@@H]2[C@@H]1O 2356483312 YGIMXAMPGDFVLN-XHHISWJOSA-N 349.431 0.372 0 1 ECAF NC(=O)CC[C@@H](NS(=O)(=O)c1cccc2ccccc12)C(N)=O 49111568 PIUGOXCAMZTJRZ-GFCCVEGCSA-N 335.385 0.238 0 1 ECAF O=C(C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1nccs1 95904140 FREZUOJKLKZOOV-TUAOUCFPSA-N 339.417 0.906 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCCN(C)C1CC1 618013309 SFRRHYFCAYZBOA-RVSPLBMKSA-N 345.447 0.405 0 1 ECAF Cc1nn([C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2CC(C)C)c(C)c1C 618012730 SVYCVZYBWNAKGK-KCQAQPDRSA-N 334.424 0.702 0 1 ECAF C[C@@H]1CN(CCc2ccccc2)[C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2C1 618016148 APCNGWYAZKXCHK-MMTVNHQJSA-N 343.431 0.246 0 1 ECAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(O)nc(O)nc2[nH]1 587231598 PKYIHGWZTNXSPJ-DTWKUNHWSA-N 335.364 0.801 0 1 ECAF O=C(O)C1=CC2(C=C(C(=O)O)O1)NCCc1c(C(=O)O)cccc12 963127750 YISGTHVNDLBMCS-UHFFFAOYSA-N 331.280 0.693 0 1 ECAF Nc1ncnn2c(CN3CCNCC3)cc(-c3ccc(CO)cc3)c12 206417699 DHQHURJKTWBXGX-UHFFFAOYSA-N 338.415 0.876 0 1 ECAF CN(C)c1ccc(C2=NOC[C@@]2(C)C(=O)NCCOCCO)cc1 2465013 PVYQKXZTXMFSLP-QGZVFWFLSA-N 335.404 0.618 0 1 ECAF COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)S[C@@H](C)[C@@H]1O 2356416667 BPLWVCBQPIGTLA-GGZIPPKPSA-N 338.337 0.714 0 1 ECAF CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12 29317726 OWOUVVRZHCNSFW-RWTFEVOBSA-N 345.373 0.083 0 1 ECAF CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(C)c(=O)n2C 28825083 PGUDEELHWPODPT-LBPRGKRZSA-N 346.435 0.327 0 1 ECAF COc1cc2c(cc1OC)=C1C(C)=c3ccc4c(c3=CN1CC=2)OCO4 2356836351 KZXCXZSDNXXFPN-UHFFFAOYSA-N 349.386 0.259 0 1 ECAF CN(C)C(=O)C[C@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 95678187 AKLLRXAVVXEIMF-QLFBSQMISA-N 336.363 0.718 0 1 ECAF O=C(N[C@@H]1CC[C@@H](CCNC(=O)C2CC2)O[C@@H]1CO)c1ccncc1 95904551 PSJIEAHLYPCLTM-ARFHVFGLSA-N 347.415 0.636 0 1 ECAF CCCc1c(O)ccc2c1O[C@@]1(C=C(CO)O[C@@H](CO)C1=O)CC2=O 587477265 FHFOJDMVMWYKEE-YJBOKZPZSA-N 348.351 0.885 0 1 ECAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587202334 CVDWETIDUYRBRW-ZCFIWIBFSA-N 339.787 0.449 0 1 ECAF N[C@@H](CSSC[C@H](N)C(=O)N1CCCC1)C(=O)N1CCCC1 59082505 UVZXZXAVXDDCJZ-RYUDHWBXSA-N 346.522 0.267 0 1 ECAF OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCC[C@H]1CCCO1 230508729 FYFOFMGBFMMGHT-IGKNDFSCSA-N 345.480 0.655 0 1 ECAF CO[C@H]1O[C@H](COc2nc(N)nc3[nH]cnc23)[C@@H]2OC(C)(C)O[C@@H]12 13475161 FPLJRJIYPOHRBH-LQTJEWOUSA-N 337.336 0.205 0 1 ECAF O=c1c2c(oc3cc4c(c(O)c13)[C@]1(O)C=CO[C@@H]1O4)C[C@H](O)C[C@@H]2O 2356462419 QVZBCABQLGQQHB-AJHXUVQBSA-N 346.291 0.289 0 1 ECAF CCC[S@](=O)C[C@H](C)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 26153163 WSKKEOPILGAIDP-OEPCHTPNSA-N 327.406 0.048 0 1 ECAF CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO 66102295 RCXJPSZNTHETPE-MWDXBVQZSA-N 333.469 0.513 0 1 ECAF CNC(=O)c1cc(C(=O)NC2CC2)cn(CC2CCOCC2)c1=O 1911582098 DMFZQVFIJMQPMU-UHFFFAOYSA-N 333.388 0.527 0 1 ECAF OC[C@H]1O[C@H](n2ncc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 49113354 NVUOOAAPBHULEC-JXFSHQFZSA-N 343.343 0.181 0 1 ECAF COC(=O)C[C@H]1C=C[C@@H](NC(=O)Nc2c(C)noc2C)[C@@H](CO)O1 199225321 TXVXMPQKOPNINA-IJLUTSLNSA-N 339.348 0.661 0 3 ECAF O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NCc1ccncc1 95904062 LAUPKJTVJNTTLS-XHSDSOJGSA-N 345.399 0.299 0 1 ECAF Cc1ccc(N2CC[C@H]3C[C@H](C(=O)N4CCOCC4)O[C@@H]3C2)nn1 299842515 HODTVVQEVLGKGD-RRFJBIMHSA-N 332.404 0.628 0 1 ECAF CN(C)S(=O)(=O)c1ccc(OCc2nc3c(O)ncnc3[nH]2)cc1 586932285 ZKKJBRXNAHHRLF-UHFFFAOYSA-N 349.372 0.888 0 1 ECAF O=P(O)(O)C(Cn1cnc2cc(F)c(F)cc21)P(=O)(O)O 1857558320 TUOARNRROAEGKV-UHFFFAOYSA-N 342.131 0.996 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1-c1ccc(Cl)s1 6093663 RQZRQHNKLHIOQI-DKCNOQQISA-N 344.776 0.559 0 1 ECAF CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\CCCOC)CC1 102738401 IPRPRNPVFVJIDU-HUPOLGGESA-N 339.392 0.432 0 1 ECAF Cc1nnc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 4124934 UOFDBQWYQZKOBZ-SKWLPYGWSA-N 332.385 0.982 0 1 ECAF CN1CCN(c2nc3ccc(S(N)(=O)=O)cc3nc2Cl)CC1 25968835 JJXPRPBMQBDUPE-UHFFFAOYSA-N 341.824 0.682 0 1 ECAF Nc1scc2c1c(NCCO)nc1nc(NCCO)nc(N)c12 73163337 MZMAYWNWHCZWNL-UHFFFAOYSA-N 335.393 0.212 0 1 ECAF Cc1nn(C[C@@H](C)C(=O)NS(C)(=O)=O)c(C)c1Br 621476483 DIHJOSBDFOEGFY-ZCFIWIBFSA-N 338.227 0.974 0 1 ECAF CO[C@@H]1O[C@H](COc2nc(N)nc3[nH]cnc23)[C@@H]2OC(C)(C)O[C@H]21 13475160 FPLJRJIYPOHRBH-IQEPQDSISA-N 337.336 0.205 0 1 ECAF C[C@H]1ON(CCc2c[nH]cn2)C(=O)[C@H]1NC(=O)c1ccccc1O 14682000 XYEWTJQWOJBDBL-YGRLFVJLSA-N 330.344 0.619 0 1 ECAF endogenous,in-man COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@H](O)[C@H](O)[C@@H]3O)cc1 14724670 NRDKOXSXHXTKHR-QBPKDAKJSA-N 348.351 0.236 0 1 ECAF biogenic N#CN1CC[C@H](NS(=O)(=O)N2CCN(c3ccccc3)CC2)C1 1857539060 QPXSOTQDCAFXPX-AWEZNQCLSA-N 335.433 0.198 0 1 ECAF N[C@@H]1CCN(c2nc3c(C4CC4)cc(C(=O)O)c(=O)n3cc2F)C1 3779859 LMPLFCNLMPLWFK-SECBINFHSA-N 332.335 0.947 0 1 ECAF COC[C@@H]1C[C@H](NC(=O)Nc2ccc3c(c2)OCCO3)[C@H](O)[C@@H]1O 2356314345 CHNWFKPNWPWSFB-NDMCHQMPSA-N 338.360 0.336 0 1 ECAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)NCc1cccnc1 195454234 CMUJCJPDWYCUIT-XOUADPBQSA-N 325.368 0.895 0 1 ECAF C=CCNC(=O)N[C@@H]1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]12 25168808 IJXOGMLRNUISNR-QLFBSQMISA-N 342.399 0.182 0 1 ECAF biogenic COc1c2c(cc3c1[C@@H]1[C@H](O[C@@H]3O)[C@@H](O)C=C3CCN(C)[C@@H]31)OCO2 32153477 HOENYURQXWPISW-GDHKABSOSA-N 347.367 0.902 0 1 ECAF biogenic Cc1nn(C[C@H](C)C(=O)NS(C)(=O)=O)c(C)c1Br 621476482 DIHJOSBDFOEGFY-LURJTMIESA-N 338.227 0.974 0 1 ECAF CCOC(=O)Cc1ccc2nc(CNS(=O)(=O)NC)[nH]c2c1 586943283 YKPVUVRNEQMODD-UHFFFAOYSA-N 326.378 0.222 0 1 ECAF CN1CC[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2C1=O 1857651667 BFIVAXSNSWASSH-JQWIXIFHSA-N 338.385 0.514 0 1 ECAF Cn1ccnc1CNCC1(COc2cccnc2)C[C@@H](O)[C@H](O)C1 2356298467 FCCXWWMNXZXMHE-HUUCEWRRSA-N 332.404 0.486 0 1 ECAF CC(C)NC(=O)NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O 2356534111 HBLLBWKHWWBADU-AGIUHOORSA-N 335.395 0.990 0 1 ECAF CC(C)CCNC(=O)CNC(=O)[C@@H](Cc1ccccc1)N(O)C=O 36322530 IDUBMOGCWJSFJI-OAHLLOKOSA-N 335.404 0.724 0 1 ECAF Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(C)CC1 36075314 OPNCFDKAPBTJPK-UHFFFAOYSA-N 342.446 0.309 0 1 ECAF Cc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103250659 WCWYFXZIYVHXGF-XKVFNRALSA-N 331.328 0.611 0 1 ECAF CC(=O)N[C@@H]1CCC[C@H](C(=O)NC2CCOCC2)CC(=O)N(C)C1 2356301411 ALWQXZYXRLTWSK-DZGCQCFKSA-N 339.436 0.435 0 1 ECAF CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2ccoc2)[nH]c1=O 34986975 MBDLZBLITMIAQS-QXFGSWAMSA-N 327.340 0.599 0 1 ECAF OC[C@H]1O[C@@H](n2ccc3c(-c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O 45284630 RSOIPRIAXQURHZ-DNNBLBMLSA-N 345.330 0.849 0 1 ECAF CN1CCN([C@@H]2CS(=O)(=O)N[C@H]2COCc2ccccc2)CC1 95571113 CUNFEVHRNZQMJX-JKSUJKDBSA-N 339.461 0.121 0 3 ECAF CNCC(=O)N1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2C1 25207016 BDYBZTKWYAABQT-LBPRGKRZSA-N 336.779 0.165 0 1 ECAF biogenic CN(C)C(=O)[C@H]1CN(Cc2ccccc2)CCN(S(C)(=O)=O)C1 299852061 MRVIGHKBWRFMCN-HNNXBMFYSA-N 339.461 0.468 0 1 ECAF O=C(NC1CCCC1)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@@H]1O 2356295718 XLYHQNKYOSITRA-UIBBOPPKSA-N 349.435 0.508 0 1 ECAF O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)NC[C@@H]1CCCO1 6936039 MNXUELHNNLSNFT-LBPRGKRZSA-N 345.403 0.615 0 1 ECAF CN(C)CCSc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-] 27523549 OZIRAYHVJQAMQX-UHFFFAOYSA-N 329.403 0.795 0 1 ECAF COC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 27846282 XNYIFEDOLJRROM-BTJLGLPPSA-N 326.414 0.887 0 1 ECAF CSCCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356529559 KJPUBQHCMQSSNA-JUAIVUMSSA-N 325.452 0.030 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccnc3)[C@@H]2O)c1 2356587214 CECGPPQTWIYBJM-MRLBHPIUSA-N 345.359 0.434 0 1 ECAF NC[C@@H]1CN(c2nc(-c3ccccc3)nc3c2CCNCC3)CCO1 72428036 AAQXVYKXXFJUEB-OAHLLOKOSA-N 339.443 0.996 0 1 ECAF O=S1(=O)CCSC[C@@H](CN2CCN(c3ccccc3)CC2)N1 96021270 SQFNEPQZAOXJGG-CQSZACIVSA-N 341.502 0.843 0 3 ECAF CC(C)(N)COC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1 473127332 BEQRNBJMGWHGET-UHFFFAOYSA-N 343.148 0.381 0 1 ECAF O=C(OCc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O 13781308 RUVUHCOVAVADOA-MNOVXSKESA-N 326.330 0.411 0 1 ECAF CCN1CCN(S(=O)(=O)c2cnc3ccc(Cl)nn23)CC1 1857645461 XSSWIPNTGBTSPA-UHFFFAOYSA-N 329.813 0.709 0 1 ECAF CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC)[C@H]1NC(C)=O 27736274 JPSIECUFNYIDPF-IACUBPJLSA-N 341.408 0.095 0 1 ECAF OC[C@H]1O[C@@H](n2ccc3c(-c4cccnc4)ncnc32)[C@H](O)[C@@H]1O 45301163 HGSJYHZSNIYTLW-XKVFNRALSA-N 328.328 0.105 0 1 ECAF CC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@@H](C(C)C)N2 82206772 UAEKINTUQYTFGT-ZDUSSCGKSA-N 343.387 0.862 0 1 ECAF OC[C@@H](O)[C@@H](O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586891483 QQANBPJVKRGZLL-HTRCEHHLSA-N 327.209 0.999 0 1 ECAF CCOC(=O)c1nc2c(=O)[nH]c3ccc(-n4cnnc4)cc3n2n1 13864080 BVDBYNRLGNPLRM-UHFFFAOYSA-N 325.288 0.328 0 1 ECAF O=C(CN1CC(=O)N2CCCC[C@H]2C1=O)Nc1ccc(C(=O)O)cc1 6751354 RYNVCGUDQIPXDR-ZDUSSCGKSA-N 345.355 0.547 0 1 ECAF CCOC(=O)N1CCN(c2c(NC[C@@H]3CCCO3)c(=O)c2=O)CC1 20379057 WPQZCYMSWLYNJX-NSHDSACASA-N 337.376 0.152 0 3 ECAF aggregator O=C(C[C@]12CC[C@H](O)[C@]1(C(=O)O)COC2=O)c1cc(O)ccc1O 2356728657 QNPQAWMNRANZDV-RCBQFDQVSA-N 336.296 0.440 0 1 ECAF CN1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 34020907 FKCUKIDGRMMSGA-INIZCTEOSA-N 337.374 0.692 0 1 ECAF COc1ccc(N2C(=O)[C@@H]3C/C(=C\N(C)C)C(=O)N3[C@H]2N(C)C)cc1 1911573169 ZNXUYDOQPMPJIR-ZKIBYTKZSA-N 344.415 0.933 0 1 ECAF CCOC(=O)CCc1nc2nc(N3CCC(O)CC3)ccc2[nH]c1=O 82232178 JNMPUGQSGYTGFS-UHFFFAOYSA-N 346.387 0.775 0 1 ECAF COc1cccc(CNC(=O)C[C@H]2C=C[C@H](NC(C)=O)[C@H](CO)O2)c1 95907363 GOWQLJDIEDIQKP-IKGGRYGDSA-N 348.399 0.522 0 1 ECAF C/C=C/CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1S[C@H](C)C(C)=O 618016099 CCADWTXWWPEDBD-PKJYQVDBSA-N 326.422 0.338 0 1 ECAF CC(C)C[C@@H]1C(=O)N([C@@H](CO)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473198676 ULAHURMFRLEUCJ-MELADBBJSA-N 335.356 0.952 0 1 ECAF COc1ccc2c(c1O)[C@]13CCN[C@@H](C2)[C@H]1[C@@H](OC)[C@@H](O)[C@@H](O)C3 101644871 MGGQYSQATPFJIW-CKZJMFQUSA-N 335.400 0.313 0 1 ECAF CC(C)Oc1ccc(C[C@H](NCP(=O)(O)O)c2nn[nH]n2)cc1 29309264 TYFDPJLWKORPPR-LBPRGKRZSA-N 341.308 0.996 0 1 ECAF CC=C1CC(=O)[C@](C)(O)C(=O)OC[C@@H]2CCN3CC[C@H](OC1=O)[C@@H]23 2356478588 JTYPFYKDYZAATH-DIGLBZAJSA-N 337.372 0.206 0 1 ECAF CC(=O)O[C@H](C=C[C@@H]1OC(=O)C=C[C@@H]1O)C[C@H](O)[C@@H](C)OC(C)=O 2356686297 ZJUUDZGRQUKRFD-FCHWROMDSA-N 342.344 0.019 0 1 ECAF CC(=O)c1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCOCC2)no1 2356832552 IBMBGNRMXQYAFB-UONOGXRCSA-N 335.404 0.894 0 1 ECAF CNC(=O)[C@H](c1csnn1)S(=O)(=O)c1ccc(OC)cc1 40753059 ALYPKCVWBACFGV-NSHDSACASA-N 327.387 0.808 0 1 ECAF COCCNC(=O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCO2 40951671 CWBRNWDYHPIZSA-ZDUSSCGKSA-N 334.372 0.711 0 1 ECAF COC(=O)Cn1c(=O)c(NCc2ccccc2F)c2n(c1=O)CCN2 82204485 JIQNMFUIKRATJM-UHFFFAOYSA-N 348.334 0.360 0 1 ECAF CCCNC(=O)N[C@@H]1C=C[C@H](CC(=O)NC2CCC2)O[C@H]1CO 95903773 CVIYBSJDLDDDIZ-MCIONIFRSA-N 325.409 0.439 0 1 ECAF N#CN1CC[C@@H](NC(=O)c2cnc3cc(N4CCOCC4)ccn23)C1 1857615832 NQBLEXBWNWWHJE-CYBMUJFWSA-N 340.387 0.456 0 1 ECAF O=C(CCCCO)CCCCC=CCC[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O 2356424626 YBRVYOIXKVKQGF-XWTMOSNGSA-N 343.464 0.669 0 1 ECAF CC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@@H](C)[C@H]12 38482941 XGBNRGGLKHPFCW-JOYXRACXSA-N 326.389 0.884 0 1 ECAF O=C1[C@@H]2CS[C@]3(C(=O)Nc4ccccc43)N2C(=O)[C@@H]2CCCN12 49802994 QZKBLZDZTMSEPS-MQIPJXDCSA-N 329.381 0.740 0 1 ECAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCN)O[C@@H]2CO)c1 95677940 FUQFZQORNFVFMN-TUKIKUTGSA-N 344.433 0.231 0 1 ECAF CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1 257555807 UNNZZQOFLFJJJZ-CGYQILHKSA-N 341.360 0.139 0 1 ECAF endogenous,in-man Cc1cnc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2c1 587219387 KXJATJAYPUZPFK-DTWKUNHWSA-N 349.347 0.090 0 1 ECAF CNC(=O)c1cc(C(=O)NC2CC2)cn(C[C@H]2CCCOC2)c1=O 1911581785 FCVRHIATUCLVIE-LLVKDONJSA-N 333.388 0.527 0 1 ECAF CCOc1ccc(C(=O)NN2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 17393005 WKRFWFMOIVVSTK-KPWCQOOUSA-N 328.324 0.669 0 1 ECAF O=C(C1CC1)[C@]1(C(=O)N2CCOCC2)CC(c2ccccn2)=NO1 203474200 MGKKXBQXBYQZHP-KRWDZBQOSA-N 329.356 0.783 0 3 ECAF CCNc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205044516 PWAAHEXRVFKGFV-UITAMQMPSA-N 328.336 0.311 0 1 ECAF C[C@@H]1CCN2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@@H]3C[C@@]12C(=O)N4 2356374979 LPWPZCOVXHWBIP-RBZVXEQHSA-N 345.443 0.761 0 1 ECAF CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C 28654981 ZFFQYIRICYOHAN-HOTGVXAUSA-N 344.415 0.841 0 1 ECAF C[C@]1(O)[C@@H](n2cnc3c(-c4cccs4)ncnc32)O[C@H](CO)[C@H]1O 28353749 LCUGVMPFMFWEGI-KXWVSSKRSA-N 348.384 0.556 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NCc2ccncc2)[C@@H]1O)c1ccncc1 2356626457 YXJXLSWNJPHILF-JYJNAYRXSA-N 328.372 0.125 0 1 ECAF CCCCNC(=O)OC[C@H]1O[C@H](n2ccc(N)nc2=O)CS1 26490739 OWDZMPMGOBHFLH-QWRGUYRKSA-N 328.394 0.940 0 1 ECAF N=C1N[C@@]2([C@H]3C[C@@H]3NC(=O)c3ccc(F)cn3)COC[C@H]2CS1 1911573033 OWWIYTVWTQBRDL-FGAILIKWSA-N 336.392 0.995 0 1 ECAF CCCCCCN1[C@H](SCC(C)=O)N[C@@H]2[C@@H]1C(=O)NC(=O)N2C 618016118 UABIVUHDQKMOAU-TYNCELHUSA-N 342.465 0.954 0 1 ECAF NS(=O)(=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1 587027483 DTQKIZRHXORVNV-UHFFFAOYSA-N 337.386 0.597 0 1 ECAF N[C@@]1(C(=O)O)C[C@@H](Sc2n[nH]c(C(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21 205000757 HQTAUDRHEUIJTC-JVIRPSFQSA-N 334.304 0.336 0 1 ECAF CCN(CC)C(=O)NCCNC[C@@H](O)COc1ccc(O)cc1 26958154 VPBVBWYDZJRWNX-CQSZACIVSA-N 325.409 0.773 0 1 ECAF CC[C@H]1N[C@@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3OC[C@@H]2[C@@H]1[C@H]3O 85508615 VUCHHGHARFHJBQ-JCHGNXKVSA-N 344.411 0.979 0 1 ECAF biogenic,in-vitro COC[C@@]1(C)O[C@](C)(n2cc(C)c(=O)[nH]c2=O)C(C)(C)[C@]1(C)N 95535424 QGADJKZZJIMCGH-PMPSAXMXSA-N 325.409 0.697 0 1 ECAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c[nH]c(=N)[nH]c-2n1 586951506 PLSSSOKSGYODIZ-UHFFFAOYSA-N 325.379 0.520 0 1 ECAF C[C@@H](C(=O)O)[C@H]1Cc2c(cc3c(c2O)C(=O)N(CC(=O)O)C3=O)O1 13896057 STECRJVPIXRLSR-SVGQVSJJSA-N 335.268 0.097 0 1 ECAF biogenic CCN(CC)c1nc2nc(SCC(=O)NCCN)nc-2c(C)[nH]1 28639462 YBEUBAMGGCEWEL-UHFFFAOYSA-N 337.453 0.626 0 1 ECAF N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2Br)C1 29559890 FVTAMFITXMNHTF-ZWNOBZJWSA-N 343.177 0.890 0 1 ECAF CC(C)NC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1 2356298469 FKNCYKDUQFWNGR-BFHYXJOUSA-N 335.452 0.741 0 1 ECAF O=C(NC1CCCCC1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@@H]1O 2356308664 MWKVSCNFLFUYOX-QMIVOQANSA-N 336.392 0.541 0 1 ECAF CN1C(=O)[C@](C)(O)[C@H](O)[C@H]1Cc1ccc2c(c1)C[C@@H](C(C)(C)O)O2 2356496725 YSTJGABLVSIEEQ-MJXUCMMTSA-N 335.400 0.256 0 1 ECAF CO[C@@H]1C(=O)CC[C@]2(O)C[S@](=O)[C@H](CC=C(C)C)[C@@](C)(O)[C@]12O 2356655356 BSYVISHSTILZRG-VHMUETSQSA-N 346.445 0.065 0 1 ECAF CC(C)[C@@H](C(N)=O)n1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O 64622677 JAECOOMGOGKVPT-JTQLQIEISA-N 338.751 0.023 0 1 ECAF CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O 36489331 CGSOWZUPLOKYOR-AVGNSLFASA-N 325.409 0.345 0 1 ECAF Cn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(C)c1=O 40864019 BAABOJCRZGIFMQ-UHFFFAOYSA-N 349.368 0.341 0 1 ECAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccncc2)O1 95886065 QVUYLYKCJTWWHI-VQHPVUNQSA-N 349.431 0.327 0 1 ECAF Cc1cc2nc(C[C@@H](N)C(=O)O)c(CP(=O)(O)O)nc2cc1C 13861299 XXGDJSWSYQSHHP-SECBINFHSA-N 339.288 0.879 0 1 ECAF COc1cccc(-n2c(=O)c3sccc3n(CC(N)=O)c2=O)c1 426820 AOSSEIUTPJWHHM-UHFFFAOYSA-N 331.353 0.708 0 1 ECAF C[C@@]1(C(=O)NC(=O)N2CCOCC2)[C@H]2CC[C@H](O2)[C@]1(C)C(=O)O 28820474 YPIKNXRJDKOVKY-KTJYFRGRSA-N 326.349 0.213 0 1 ECAF CCC[S@@](=O)C[C@H](C)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O 26153155 WSKKEOPILGAIDP-WIMDHWLVSA-N 327.406 0.048 0 1 ECAF CC=C1CC[C@](C)(O)C(=O)OC[C@]2(O)CCN3CC[C@@H](OC1=O)[C@@H]32 2356696402 XKPFNZCOMPFNPH-UTJXIGIESA-N 339.388 0.142 0 1 ECAF CC(=O)O[C@@H]1CC(C)=C[C@H](O)[C@H](O)[C@H]2[C@H](O)O[C@@]13[C@@H]2CC3(C)C 2356720439 AEAPRSLZIGMPLR-CALJXOPISA-N 326.389 0.740 0 1 ECAF CO[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1-c1ccc2c(c1)OCCO2 2356805932 AEMHQNFTJUQQKT-QPKOPYBWSA-N 346.343 0.465 0 1 ECAF 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CCOC(=O)CCc1nc2nc(N3CCC[C@H](O)C3)ccc2[nH]c1=O 82231303 GZHYVUPIABDJQO-NSHDSACASA-N 346.387 0.775 0 1 ECAF COC(=O)c1cc2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2cc1OC 587970459 HUGMUXBVUGRLEF-JGPRNRPPSA-N 334.284 0.857 0 1 ECAF COC(=O)C1CCN(C(=O)Cc2ccc3c(O)nc(O)nc3n2)CC1 587558880 VATHSWYWBVBHLJ-UHFFFAOYSA-N 346.343 0.390 0 1 ECAF COc1ccc2c(c1)=C[C@@H]1C3=C(CCN1C(N)=O)CC1=C(OCO1)C=23 2356347793 NFDWMFVVPNWGJW-CQSZACIVSA-N 338.363 0.709 0 1 ECAF N[C@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(=O)N1CCCC1 38972784 XDSKICAQKGYYJF-OLZOCXBDSA-N 339.399 0.652 0 1 ECAF in-vivo Nc1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1OCc1ccc(O)cc1 84671199 BEPJDTPYIWYQAR-AWEZNQCLSA-N 346.339 0.729 0 1 ECAF CC[C@H](C)[C@@H](CO)NC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@@H](C)C[C@H](O)CC 140073418 JNKVLRPMBOJUOI-WXDFVLQISA-N 345.480 0.975 0 1 ECAF CC(C)(C)OC(=O)N1[C@H](CO)CC(F)(F)[C@H]1n1ccc(=O)[nH]c1=O 95559918 XQLKIXZAUNYQMS-WPRPVWTQSA-N 347.318 0.672 0 1 ECAF CCOC(=O)CNC(=O)[C@@H](Cc1ccc2c(c1)OCO2)NC(C)=O 201438104 ILDRYDLECMQUNF-GFCCVEGCSA-N 336.344 0.142 0 3 ECAF O=c1[nH]c(=O)n([C@H]2CCC[C@@H]2CO)cc1I 26153533 FPVKYQHLGQGPJA-SVRRBLITSA-N 336.129 0.475 0 1 ECAF CC(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21 141777666 VEKYOUZLIUEJTC-GMXVVIOVSA-N 343.387 0.307 0 1 ECAF COCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O 5542207 ZPNGEZVLRVKUJQ-RYUDHWBXSA-N 345.440 0.932 0 1 ECAF Cc1cc(O)nc(-n2ncc(C(=O)NCc3cnccn3)c2C)n1 1857580213 IJKCWMRSQBOVJR-UHFFFAOYSA-N 325.332 0.705 0 1 ECAF CCc1nnc(NC(=O)NCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 3628172 VVQJTXYOVPTGQU-YDRMRZIKSA-N 347.400 0.987 0 1 ECAF COc1cccc2c1[C@]1(C)CO[C@@H]3[C@H]4C[C@@H](C(=O)O)[C@@H](N4)[C@@H](C2)N31 2356704199 KMYNYFHDAUOYLL-NJQTVUFNSA-N 330.384 0.938 0 1 ECAF C[C@H](O)CC[C@H](O)C=CC(=O)O[C@@H](C)CC[C@H](O)C=CC(=O)O 2356719122 ORRRSPCMMIBQHB-XUXIUFHCSA-N 330.377 0.778 0 1 ECAF CCCCSc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49032308 IXBANZQWUBSPGI-BIAAXOCRSA-N 340.405 0.330 0 1 ECAF C[C@H](c1ccccc1)N1C(=O)[C@H]2CN(S(C)(=O)=O)CCN2C1=O 25430794 JENUYJZKEKVREK-DGCLKSJQSA-N 337.401 0.656 0 1 ECAF biogenic CCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(C)=O 584904807 PLBNSCVUDWCBFD-NSHDSACASA-N 341.297 0.744 0 1 ECAF in-vitro C(CN1CCC(C2=NCCN2)CC1)CN1CCC(C2=NCCN2)CC1 5847382 GMPAVAQLPAUNDU-UHFFFAOYSA-N 346.523 0.804 0 1 ECAF CC1=CC(=O)N(Nc2ncc(C3=NCCO3)c(C(F)(F)F)n2)C1=O 13818190 OBXUOMDEOVXDHJ-UHFFFAOYSA-N 341.249 0.914 0 1 ECAF OC[C@H]1O[C@@H](n2c(Br)nc(Cl)c2Cl)[C@@H](O)[C@@H]1O 28455897 WZXKHIXADNGQNQ-AIHDZSDESA-N 347.980 0.564 0 1 ECAF C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4C[C@H]5C[C@@H]5C4)nc32)[C@H](O)[C@@H]1O 101724218 KHZHERABNDMDHB-VFIHAKANSA-N 347.375 0.225 0 1 ECAF COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@]1(O)CC[C@H](O)[C@H]3O 2356457873 DFOCCDUEYLZMRH-QYHDQYMBSA-N 335.356 0.085 0 1 ECAF CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@@H]21 5496889 VHDMVHZIKZHWEO-GCDPNZCJSA-N 335.364 0.302 0 1 ECAF biogenic CC(C)C[C@@H]1C(=O)N([C@H](CO)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473198668 ULAHURMFRLEUCJ-BFHYXJOUSA-N 335.356 0.952 0 1 ECAF COc1cc([C@@H]2SCC(=O)N2CCN2CCNCC2)ccc1O 103180038 OWEWZYMNHOVMBN-INIZCTEOSA-N 337.445 0.880 0 1 ECAF O=c1[nH]c(=O)n([C@H]2C[C@@H](CO)[C@H]2CO)cc1/C=C/Br 59839531 QGGAZAZNSOAXMJ-MOFNKJLISA-N 331.166 0.064 0 1 ECAF C[C@@H]1CC(=O)[C@H]2[C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@@]3(O)[C@@H](O)C[C@H]2C1 2356473635 LSYFHKLTQRQVPD-QXDOWFFUSA-N 346.379 0.965 0 1 ECAF CC[C@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(O)cc1 2356542351 YSXDQZSDAWXDEQ-LAMGADJJSA-N 328.361 0.394 0 1 ECAF CC[C@]1(O)C=C(C(=O)NCc2cc3ccccc3[n+]([O-])c2)COC1=O 26670227 MIJCQILCNOXMHN-SFHVURJKSA-N 342.351 0.714 0 1 ECAF COCC(=O)N1CCN2C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]2C1 8295846 IQOPGJFFCLUYIM-AWEZNQCLSA-N 345.355 0.515 0 1 ECAF biogenic CSC[C@@H](CN(C)Cc1c[nH]c2c(N)ncnc12)[C@@H](O)CO 84713814 ZNWYSMPXXYESDV-MNOVXSKESA-N 325.438 0.304 0 1 ECAF CC(C)CC(=O)Oc1ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc1 45365202 RIVABPDSVVUUSB-GFCCVEGCSA-N 337.328 0.835 0 1 ECAF COC[C@@]1(C)O[C@](C)(n2cnc3c(N)ncnc32)[C@@](C)(O)[C@@]1(C)O 95535491 SUVZIKXGVAFAQL-QPSCCSFWSA-N 337.380 0.019 0 1 ECAF CC(C)(CCn1cnc2c(=O)[nH]c(N)nc21)CCS(=O)(=O)O 13735760 FHNIPDPZHMAHGR-UHFFFAOYSA-N 329.382 0.396 0 1 ECAF C/C(=N/CCN(C)C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O 5624589 DPDYYGLCNUERQJ-PDGQHHTCSA-N 330.388 0.661 0 1 ECAF Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2cccnc2)[C@H]1O 2356294747 DIKQKBDQGYJRNP-QMIVOQANSA-N 345.359 0.434 0 1 ECAF Cc1cccc(OCC2(CNC(=O)NC(C)C)C[C@H](O)[C@@H](O)C2)n1 2356639605 WEVDKJIRRLFZIZ-KBPBESRZSA-N 337.420 0.978 0 1 ECAF COc1ccc(Cn2cc(CO[C@H]3CC(=O)[C@@H]4OC[C@H]3O4)nn2)cc1 1911579419 ZOKFNHXOPREPLZ-GVDBMIGSSA-N 345.355 0.935 0 1 ECAF CN1[C@H](C(=O)Nc2ccc(O)cn2)C(=O)c2ccccc2S1(=O)=O 957936821 BWNSTBOTBDUYFD-ZDUSSCGKSA-N 347.352 0.611 0 1 ECAF C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962760144 DDSLYEDRLHFSGN-YRWHGZIBSA-N 333.306 0.476 0 1 ECAF O=P(O)(O)C(CNCCOc1ccccc1)P(=O)(O)O 221790370 OXNQUUNVDYXQDN-UHFFFAOYSA-N 325.194 0.337 0 1 ECAF CSCCCCCC(=N)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356416601 ZFTOZMXTUSRLTC-GIVNFFOOSA-N 339.479 0.420 0 1 ECAF CC(=O)N[C@H]1[C@@H](Oc2ccc3ccccc3c2)O[C@H](CO)[C@H](O)[C@@H]1O 26992958 QKMSGRRTZKSWCS-SFFUCWETSA-N 347.367 0.162 0 1 ECAF O=C1C[C@H](c2ccccc2F)C(=O)N1CN1CCN(CCO)CC1 103014665 VKNSESIMUSXCCF-CQSZACIVSA-N 335.379 0.236 0 1 ECAF CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3cccnc3)O[C@H]2[C@H]1O 2356483311 YGIMXAMPGDFVLN-OSBBLCOHSA-N 349.431 0.372 0 1 ECAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)c1cnccn1 95904370 UJBVPSVPZHOSAF-IPYPFGDCSA-N 348.403 0.031 0 1 ECAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCC1CC1 95904556 GFBXAGAOAWGXRH-JYJNAYRXSA-N 347.415 0.636 0 1 ECAF CCN(Cc1cccc(C)c1)C[C@@H]1N[C@H]2[C@H](C(=O)NC(=O)N2C)N1C 618013248 PJTMXENWCROKJD-BZUAXINKSA-N 345.447 0.554 0 1 ECAF COc1cc2c3c(c1)O[C@](C)(CC(=O)N1CCNC(=O)C1)[C@@H](C2)C3=O 587442374 IVBDVTRJGNCJKI-KPZWWZAWSA-N 344.367 0.550 0 1 ECAF CCOC(=O)Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1 13215657 QAJVCLQYEWJRPA-UHFFFAOYSA-N 328.328 0.498 0 1 ECAF CS(=O)(=O)c1cccc(CC[C@](N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c1 13777436 AAZZHVGTJVXBFR-SLEUVZQESA-N 341.385 0.526 0 1 ECAF C[C@@H](C(=O)O)N1C(=O)c2cc3c(c(O)c2C1=O)C[C@H]([C@@H](C)C(=O)O)O3 13896108 VQOAQUIDELNUAB-QIOHGKGESA-N 349.295 0.486 0 1 ECAF C[C@H](NC(=O)[C@@H](C)C(=O)NCc1ccc(C(F)(F)F)cc1)C(N)=O 1857283 PWQDVQQFBWUDTL-IUCAKERBSA-N 345.321 0.948 0 1 ECAF CCCCNC(=O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)CS1 26490726 OWDZMPMGOBHFLH-GHMZBOCLSA-N 328.394 0.940 0 1 ECAF O=C1NCC2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)O1 28761986 SUMKWEBIWRCMOI-SWLSCSKDSA-N 334.372 0.762 0 1 ECAF Cn1ncc(N2CC[C@@H](CNC(=O)C(=O)c3cccs3)C2)cc1=O 23251532 DNIRHHSCZHGEEY-NSHDSACASA-N 346.412 0.667 0 1 ECAF O=C(O)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)CF 28261641 FUQYWTQUORHBKE-NSHDSACASA-N 340.307 0.411 0 1 ECAF C[C@H](O)[C@@H]1C=CC(=O)O[C@H](C)[C@H](O)C=CC(=O)O[C@H](C)CC(=O)O1 2356721533 IGBLHBGVKNSTOR-MLGHIDQZSA-N 342.344 0.019 0 1 ECAF CO[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@@H](O)[C@H]1O 33834074 SJVLITUOIFWQGB-LHHMISFZSA-N 332.352 0.881 0 1 ECAF biogenic,in-vitro CCOC(=O)/C=C/COC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C 49072809 KCSYZADHMVAMMY-FGEFZZPRSA-N 344.364 0.418 0 1 ECAF O=C(c1cccnc1)N1CCN2C[C@H](Oc3cncnc3)C[C@@H]2C1 299842551 RUFQTTYVETUDSC-HUUCEWRRSA-N 325.372 0.849 0 1 ECAF CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)O)[C@@H]2C1 13383697 FQJIXULWQYLBFA-WPRPVWTQSA-N 328.390 0.154 0 1 ECAF biogenic Cn1cc(NC(=O)c2cc(N)cn2C)cc1C(=O)NCCC(=N)N 3646724 JKQDWVURPXBPFA-UHFFFAOYSA-N 331.380 0.254 0 1 ECAF O=c1[nH]cnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 103249466 JZWPRKWWJMVTRF-SDBHATRESA-N 349.368 0.065 0 1 ECAF O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccc2c(c1)OCO2 2356297427 UCRAYVFBJMJMOC-HMDCTGQHSA-N 345.355 0.427 0 1 ECAF Cc1nccc(C[C@@H]2[C@H](NCc3cccnc3)C[C@H](O)[C@H]2CO)n1 2356453655 GFBFEUMEVUXSLC-FJIDUMEYSA-N 328.416 0.870 0 1 ECAF CC[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1 62242021 YHAMQFKGUUSJMU-ZIAGYGMSSA-N 331.420 0.315 0 1 ECAF C[C@H](O)CC[C@H](O)C=CC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O 2356719119 ORRRSPCMMIBQHB-CRWXNKLISA-N 330.377 0.778 0 1 ECAF O=C(/C=C/c1ccccc1)N[C@H](Cn1cncn1)CP(=O)(O)O 26163927 ZWRYFOGXQYPGGX-KTRBRXNASA-N 336.288 0.654 0 1 ECAF Cc1cn([C@H]2CO[C@@H](COC(=O)C3CCCCC3)O2)c(=O)[nH]c1=O 40862287 ZBPJBOQRQGGXNG-CHWSQXEVSA-N 338.360 0.840 0 1 ECAF OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)nccc32)[C@H](O)[C@@H]1O 48998166 KPNMTRMMPYUFBM-DNNBLBMLSA-N 342.355 0.786 0 1 ECAF Cn1c(=O)c2c(ccn2CC(=O)NCc2ccccc2)n(C)c1=O 82154837 SDPRMUHVQQIWOA-UHFFFAOYSA-N 326.356 0.355 0 1 ECAF COc1cc([C@H]2SCC(=O)N2CCN2CCNCC2)ccc1O 103180035 OWEWZYMNHOVMBN-MRXNPFEDSA-N 337.445 0.880 0 1 ECAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O 28009587 OGHVKXGAPGWKTB-AAEUAGOBSA-N 333.344 0.170 0 1 ECAF C[C@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)C(=O)N(CC(=O)O)C3=O)O1 3804757 STECRJVPIXRLSR-XNCJUZBTSA-N 335.268 0.097 0 1 ECAF biogenic CN(C)C(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95879316 WOMBXYAFELBXEH-GUDXXQAFSA-N 331.416 0.310 0 1 ECAF CN1CCN(c2ccc3nc(-c4cnc(N)nc4O)[nH]c3c2)CC1 587254301 ZIAUBMKGJAKWRM-UHFFFAOYSA-N 325.376 1.060 0 1 ECAF NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1 28374428 VJQNSXZGZQTGMT-VIFPVBQESA-N 334.351 0.660 0 1 ECAF C[C@H]1CN(C(=O)NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)C[C@@H](C)O1 28820222 OJUKEWNQLIYPTK-OWSRUXPGSA-N 326.349 0.210 0 1 ECAF C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCN 82083248 LHYSRLSCWLGXDP-SECBINFHSA-N 347.327 0.691 0 1 ECAF COC(=O)C[C@H]1CC[C@@H](NC(=O)Nc2c(C)noc2C)[C@@H](CO)O1 199226010 LNZARCSAJVPMKU-IJLUTSLNSA-N 341.364 0.885 0 3 ECAF CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NC[C@H]1CCCO1 20531796 FVCLTAZLIOROFZ-CYBMUJFWSA-N 336.388 0.536 0 1 ECAF COC(=O)CC[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)CN 26839838 BKKGQCMPBXCHBY-ZDUSSCGKSA-N 328.305 0.464 0 1 ECAF CC(=O)OCCCCC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](O)[C@H]2CC[C@H]1O2 2356415142 AXMYBKVKZPWGTH-UKPORDEJSA-N 344.404 0.941 0 1 ECAF CNC(=O)[C@H](Cc1ccccc1)N1CCC[C@@H]1C(=O)NCCOC 2356479473 RIGAOAUBMLNKSR-CVEARBPZSA-N 333.432 0.571 0 1 ECAF OC[C@@H](O)[C@@H](O)[C@H](O)c1c[nH]c(-c2cc(-c3ccccc3)on2)n1 72104727 OQCUHSVDCBOKQK-BPLDGKMQSA-N 331.328 0.479 0 1 ECAF N=C(N)NCCCCCCCCC(=O)[C@H](N)CCCNC(=N)N 13350864 YLKMPCDZOHNNJU-GFCCVEGCSA-N 327.477 0.360 0 1 ECAF biogenic O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2C[C@H]21)NCc1ccco1 195380011 XSXZSXQJGFJKMR-QTQYWKMLSA-N 326.352 0.949 0 1 ECAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccncc2)O1 95886068 QVUYLYKCJTWWHI-VVLHAWIVSA-N 349.431 0.327 0 1 ECAF COc1ccc(S(=O)(=O)NC(=O)[C@@H]2CC[C@H](C)NC2=O)cc1 618013414 PEDQHWWEYDNSHK-JOYOIKCWSA-N 326.374 0.415 0 1 ECAF CC(C)C[C@@H]1C(=O)N(C[C@H](O)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473198572 PGRDHYACIGJYSU-IHRRRGAJSA-N 335.356 0.952 0 1 ECAF CC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)cc1 4955404 AXXAQGNXQONUQI-UHFFFAOYSA-N 336.373 0.872 0 1 ECAF COC(=O)c1c(C)sc2c(O)cc(C(=O)Nn3cnnn3)nc12 27441926 KWZZQZGQOBABNS-UHFFFAOYSA-N 334.317 0.467 0 1 ECAF CN(C)C[C@H](CO)Cn1c(N)nc2ccc3c(c21)C[C@@H](CO)CO3 58574756 JAUPGIWPZQXEHS-RYUDHWBXSA-N 334.420 0.332 0 1 ECAF O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1nccs1 95676263 RVRNWRREFDZYAW-SRVKXCTJSA-N 337.401 0.682 0 1 ECAF COC(=O)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 25229436 ZDSJRZBIBOOUQM-VXGBXAGGSA-N 331.328 0.194 0 1 ECAF biogenic Cn1cc([C@@H](NC(=O)c2cccn3cnnc23)C2CC(O)C2)cn1 230490257 VZARUADEQINMAF-OVGLSYRBSA-N 326.360 0.705 0 1 ECAF C[C@H](F)[C@@H](N)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587123963 LQGSDLVUCRTYFK-TVQRCGJNSA-N 342.396 0.942 0 1 ECAF COc1ccc(C(=O)Cc2cnccn2)n2nc(C3(CO)CC3)nc12 139731283 AMOMRXHAKFGPAA-UHFFFAOYSA-N 339.355 0.977 0 1 ECAF O=P(O)(O)C(Cc1cn(Cc2ccccc2)nn1)P(=O)(O)O 95594382 ZGCKAYLJAKVHLP-UHFFFAOYSA-N 347.204 0.550 0 1 ECAF COCC(=O)N1CC[C@H]2NC(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21 25229152 VDYJCZOAFUBLPJ-TZMCWYRMSA-N 333.344 0.367 0 1 ECAF biogenic C[C@H]1C[C@H]2CC[C@H]3OC(=O)[C@@H]([C@@H]1SCCS(=O)(=O)O)[C@@]23O 653861105 CQLAHLOHHGREBS-CTAKWSDESA-N 336.431 0.699 0 1 ECAF CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCCC3)[C@@H](O)[C@H]2O1 2356381266 GFWHLIHJKQTBLT-CTTHAOKLSA-N 326.437 0.719 0 1 ECAF NC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(Cl)cc3)S[C@H]12 2356838121 LQMGVAIARLXMTR-CSYMLDBXSA-N 341.820 0.819 0 1 ECAF NCCCC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)O 71280862 GCCXTVINYAGUJR-ZDUSSCGKSA-N 346.387 0.554 0 1 ECAF OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC1CCCCC1 299825078 VVGPBWJARARNSE-WNRNVDISSA-N 345.480 0.513 0 1 ECAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)CN1C(=O)COCC1=O 963635408 MOBCRPYJZWSFHM-ZMZPIMSZSA-N 348.399 0.839 0 1 ECAF OCc1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1 1772656516 GLFPUHMSENBNSW-UHFFFAOYSA-N 336.417 0.857 0 1 ECAF Nc1ncnc2c1ncn2C(=O)N[C@@H](Cc1ccccc1)C(=O)O 169316746 IMAXJXCASXGPRM-JTQLQIEISA-N 326.316 0.662 0 1 ECAF CC1=C[C@@H](O)[C@H](O)[C@@]2(O)CC[C@]34C(=O)O[C@@H]5[C@@H](O[C@H]6C1=C2[C@@H]3[C@@H]56)[C@H]4C 1857572289 DARDNLURXGMCOI-AQMWLPIYSA-N 346.379 0.065 0 1 ECAF O=C(NCc1ccc(F)cc1)c1nc([C@@H]2CCCN2)[nH]c(=O)c1O 43079737 ZLOFMAVYNFGKRE-NSHDSACASA-N 332.335 0.969 0 1 ECAF COC(=O)Cn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)[C@@H](C)CN2 82212440 SKAYHFBYNVPZTO-QMMMGPOBSA-N 348.315 0.015 0 1 ECAF O=C(O)CCC(=O)N1CC[C@@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 25423505 PKSJYLAKDDSBMM-FZMZJTMJSA-N 349.318 0.716 0 1 ECAF biogenic NCC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1 95908220 MDKMCQYBVAECJP-ILXRZTDVSA-N 328.434 0.363 0 1 ECAF CNC(=O)c1nc(-c2ccc(Cl)c(S(N)(=O)=O)c2)cnc1N 95575500 YETISTKVYMZRKN-UHFFFAOYSA-N 341.780 0.386 0 1 ECAF O=C(CNC(=O)c1ncc[nH]1)Nc1cccc2c(O)nnc(O)c12 621476513 MOQBCGJCNDLITQ-UHFFFAOYSA-N 328.288 0.133 0 1 ECAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](O)[C@H](O)CO)N1 587828467 NNLQKHQYLIONBI-AAGLOMFBSA-N 334.185 0.878 0 1 ECAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(N)ncnc2[nH]1 586951534 PZEWAKYZSKAVQW-UHFFFAOYSA-N 325.379 0.739 0 1 ECAF CCN(C(=O)N1C[C@@H](C(=O)O)[C@@H](N)[C@@H]1CNC(=O)C(C)C)C(C)C 13862549 ZMNCZGCTVDKKKI-FRRDWIJNSA-N 342.440 0.321 0 1 ECAF N[C@H](Cc1nc2cccc(Cl)c2n1CP(=O)(O)O)C(=O)O 13862691 IQHPGWLKYUGTNP-SSDOTTSWSA-N 333.668 0.779 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O)c1cccs1 2356384581 LXIBZHHPFUKOGL-IPYPFGDCSA-N 333.413 0.791 0 1 ECAF Cc1cccc(OCC(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c1 101029399 ARPUQGRHGQAJPR-NZBPQXDJSA-N 328.324 0.343 0 1 ECAF CCOC(=O)C(=O)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 101993946 DEGIXLPXYJZRHF-UHFFFAOYSA-N 345.355 0.945 0 1 ECAF CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C 28654984 ZFFQYIRICYOHAN-CVEARBPZSA-N 344.415 0.841 0 1 ECAF N=C(N)NCCCCCCCCC(=O)[C@@H](N)CCCNC(=N)N 14419486 YLKMPCDZOHNNJU-LBPRGKRZSA-N 327.477 0.360 0 1 ECAF biogenic C[C@H]1CNc2c(NCC3CC3)c(=O)n(CCN3CCCC3=O)c(=O)n21 82211625 SHARFZVGOZZOCA-NSHDSACASA-N 347.419 0.441 0 1 ECAF O=C(O)CCC(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@@H]21 25410632 TZHAWLYVPOQGOL-SWLSCSKDSA-N 345.355 0.573 0 1 ECAF biogenic COC(=O)[C@@H]1CC(=O)N(c2cc(C)c(S(N)(=O)=O)cc2C)C1 1857564615 GPAVHWNLQIBJCP-SNVBAGLBSA-N 326.374 0.477 0 1 ECAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3nccn3C)[C@H](C)[C@@H]12 27655749 BSQABNRQYMHMFB-OYBPUVFXSA-N 337.401 0.807 0 1 ECAF NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1cc(=O)c(O)co1 45284487 SIORJUZBCZJJLQ-LBPRGKRZSA-N 348.311 0.374 0 1 ECAF Cc1cccc2nc(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c12 587223102 VPNPZFVYOUUSOR-KOLCDFICSA-N 348.359 0.175 0 1 ECAF CN(C)CCOc1ccc2nc(CNCCNCC(=O)O)[nH]c2c1 587228268 AHMRUBGZHPFVPX-UHFFFAOYSA-N 335.408 0.267 0 1 ECAF O=C(NC1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131827 CSQJECGNLUSDIT-LLVKDONJSA-N 326.422 0.869 0 3 ECAF Cn1ccnc1CN1C(=O)CO[C@@H]2CN(Cc3ccncc3)C[C@H]21 2356286274 GFQCKIKUKUFMSW-HUUCEWRRSA-N 327.388 0.427 0 1 ECAF COc1ccc(C[C@@H](NC(=O)[C@@H](C)N)P(=O)(O)O)cc1OC 26278901 SSTQSTWGTKIKNF-PELKAZGASA-N 332.293 0.214 0 1 ECAF OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)c2nc(CCCc3ccc(F)cc3)cn21 169697558 GTFOIXYCSJUOKQ-CAOSSQGBSA-N 336.363 0.500 0 1 ECAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCCCF)[C@@H](O)[C@@H]1O 26576996 UWHBOQMWBBJYCL-ZLGIUQBVSA-N 343.384 0.121 0 1 ECAF CN(C)[C@@H]1CN(Cc2cn(Cc3ccccc3)nn2)S(=O)(=O)C1 96021022 FKAZUSBJLPDSIB-OAHLLOKOSA-N 335.433 0.402 0 3 ECAF Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)C2)cc1/C=C/Br 27630356 DAPGMYFQCZAFGS-YLTSPFDWSA-N 330.182 0.495 0 1 ECAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2ccc(F)cc2)[C@H]1O 2356756695 DQFPKNUHQWCMOF-SOUVJXGZSA-N 325.384 0.751 0 1 ECAF NS(=O)(=O)c1ccc(NC(=S)N2CCC[C@@H]2C(=O)O)cc1 27550418 VHZVQRFYYPOCQY-SNVBAGLBSA-N 329.403 0.580 0 1 ECAF O=C(CN1CCNC1=O)N1CCc2nnc(-c3ccccc3)n2CC1 95508981 CJUQPYIPNJEFQH-UHFFFAOYSA-N 340.387 0.355 0 1 ECAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)O)O[C@H]2CO)cc1 95675148 BRLNHSCHDPURAU-XBFCOCLRSA-N 343.401 0.657 0 1 ECAF Nc1cccc2c1cnn2[C@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O 299818162 SVTUYYBDSPYICM-KKOKHZNYSA-N 327.233 0.393 0 1 ECAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@H](O)CO)N1 587834036 QGQBEGQTLLWGMK-NYNLCMDTSA-N 334.185 0.663 0 1 ECAF CN(C)S(=O)(=O)c1cccc2nc(C[C@@H]3COCCO3)[nH]c12 586911483 ZDZCLLQPYWUEOI-SNVBAGLBSA-N 325.390 0.771 0 1 ECAF Nc1nc2c(ncn2Cc2ccccc2CCP(=O)(O)O)c(=O)[nH]1 13834093 HUKSVHVNPDSCKS-UHFFFAOYSA-N 349.287 0.470 0 1 ECAF CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C#N 13838843 SETGUZIVUGIMGI-STQMWFEESA-N 338.408 0.142 0 1 ECAF Cc1cn([C@H]2C[C@H](N(O)Cc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O 17218133 IGGPQIKMNQRCLB-RRFJBIMHSA-N 347.371 0.385 0 1 ECAF COC(=O)[C@H]([C@@H](C)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C 66104743 FXSDBDZUCXARDA-UGFHNGPFSA-N 332.400 0.914 0 1 ECAF COC(=O)CO[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(-c2ccccc2)nn1 2356855185 RAIFZOVCGIFDKN-JHNDHUHGSA-N 345.355 0.842 0 1 ECAF O=C1OC(c2ccccc2)=N/C1=C/N[C@@H](Cc1cnc[nH]1)C(=O)O 34172425 NUUQHPRLQVLKHT-OXBCTQFSSA-N 326.312 0.840 0 1 ECAF Cc1ncc(CO[P@](=O)(O)OP(=O)(O)O)c(C=O)c1O 31414007 BLPOUZDLIYAHLN-UHFFFAOYSA-N 327.122 0.634 0 1 ECAF in-vitro NC(=O)CC1(NC(=O)c2cnc(C3CC3)c(OCC3CC3)n2)COC1 219764592 PAFJPORWOFBSOG-UHFFFAOYSA-N 346.387 0.517 0 1 ECAF O=C(O)c1nc2n(c1C(=O)N1CCOCC1)-c1ccccc1OC2 40465165 FLRWLWSPDRKMGJ-UHFFFAOYSA-N 329.312 0.935 0 1 ECAF O=C([C@H]1CCCO1)N1CCc2ncc(CN3CCOCC3)n2CC1 96067906 WZMIMXJSRSUSEG-OAHLLOKOSA-N 334.420 0.279 0 1 ECAF CS(=O)(=O)Nc1ccccc1Cc1nc2c(O)nc(O)nc2[nH]1 586949719 YMZAJMUUXWYAGS-UHFFFAOYSA-N 335.345 0.726 0 1 ECAF CCOC(=O)CCCn1nnc(C(=O)OCC)c1C(=O)OCC 1647335 NBOBHIZTHFROQM-UHFFFAOYSA-N 327.337 0.975 0 1 ECAF CCOc1ccc2c(c1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]2[O-] 101101417 GOKFEFRMSGXDGK-UHFFFAOYSA-N 349.391 0.035 0 1 ECAF CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C1=O 2356687598 UEYJMBFQFQHJLV-GXTWGEPZSA-N 349.818 0.328 0 1 ECAF CCn1nc(C)cc1C(=O)N[C@@H]1[C@H](c2cncnc2)C[C@@H](O)[C@H]1O 2356769246 ZHABPUSSMLDADD-ZGKBOVNRSA-N 331.376 0.009 0 1 ECAF CN1CCN(c2nc(N)c3c(n2)C(=O)C(c2ccccc2)=[N+]3[O-])CC1 45350093 MUNOEKQDSXAXFO-UHFFFAOYSA-N 338.371 0.638 0 1 ECAF O=C1NC(=O)[C@H]2[C@@H]3C=C([C@@](O)(c4ccccc4)c4ccccn4)[C@H](O3)[C@@H]12 253656156 TXPULRIETNTNHY-ZZKADIETSA-N 348.358 0.914 0 1 ECAF Cc1ccc2nc(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)[nH]c2c1 587220937 OQMVBBBGADJDSZ-MWLCHTKSSA-N 348.359 0.175 0 1 ECAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cc[n+](C)cc3)[C@H](C)[C@H]12 27658019 XHUWFRYGSSYPDI-FPQZTECRSA-O 349.432 0.898 0 1 ECAF COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCC[C@H]1COC 2356751074 SHAHCPXQUKZNEO-NCOADZHNSA-N 339.480 0.570 0 1 ECAF CN1C(=O)NC(=O)[C@@H]2CC[C@H](C(=O)Nc3nc(C4CC4)cs3)N[C@@H]21 216474697 FBLRHVCIPLRTRQ-FXPVBKGRSA-N 349.416 0.835 0 1 ECAF CN1C(=O)[C@]2(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c2ccccc21 49808401 DYGCVBRVDDULES-GDZNZVCISA-N 343.408 0.764 0 1 ECAF O=C(NCCO)c1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12 84603546 LDDBDSSSCONNES-UHFFFAOYSA-N 337.339 0.893 0 1 ECAF O=C(NCc1cccnc1)[C@@H]1C[C@H]2[C@H](CCN2c2ncccn2)O1 96064750 IKVMMAGFTDUZGA-KKUMJFAQSA-N 325.372 0.924 0 1 ECAF O=C(O)C[C@H]1C=C[C@@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1 95794609 XUHWVMVHGQOHGP-MGPQQGTHSA-N 326.393 0.138 0 1 ECAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2c(O)nc(S)nc2[nH]1 587255353 FGGQBHJQBYUGBY-ZCFIWIBFSA-N 325.394 0.949 0 1 ECAF Cn1nccc1CS(=O)(=O)Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586921139 CXIUHSIHLCWOHR-UHFFFAOYSA-N 341.784 0.219 0 1 ECAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587202333 CVDWETIDUYRBRW-LURJTMIESA-N 339.787 0.449 0 1 ECAF O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)NCc1ccco1 169296810 XSXZSXQJGFJKMR-DTHCGKTHSA-N 326.352 0.949 0 1 ECAF Cc1cn([C@H]2C[C@H](OCc3ccccc3)[C@H](CO)O2)c(=O)[nH]c1=O 38154225 NGGASHOTQGRVLP-SOUVJXGZSA-N 332.356 0.710 0 1 ECAF C[C@H](OP(=O)(O)O)[C@@H](NC(=O)CCCCCCS)C(=O)O 3869536 JBJSVEVEEGOEBZ-WCBMZHEXSA-N 343.338 0.934 0 1 ECAF biogenic CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)[C@H]3[C@@H](O)CCN3C2=O)cc1 25168455 NRNLBWHNWBWQRC-SOUVJXGZSA-N 332.400 0.867 0 1 ECAF biogenic COc1cc2ccc(=O)oc2cc1OC[C@H](O)CN1CCOCC1 95592556 ZEQGZBHPABGRFT-CYBMUJFWSA-N 335.356 0.874 0 1 ECAF OC[C@H]1O[C@H](Oc2ccccc2-c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 95565162 CDHOJFZUDDYXIG-DZVNLGKHSA-N 332.352 0.532 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1cnn(C)c1 618014752 IXRSXBHJTVNNNN-ITDIGPHOSA-N 328.376 0.567 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CO)[C@H](O)CO 587613318 YFLOHZAMSXYCRP-KEYYUXOJSA-N 332.308 0.438 0 1 ECAF COc1cncc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c12 586939418 OFINEBZVZPPXHR-QMMMGPOBSA-N 336.377 0.740 0 1 ECAF NC(=O)Nc1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1 205247224 KFQYYKRUXDSCRR-UHFFFAOYSA-N 338.375 0.920 0 1 ECAF Cc1cc2c(cc1O)[C@]1(C[C@H]3C[C@H](O)[C@@H](C1)N3C)N[C@H](C(=O)O)C2 963467534 FPUZDCBWZFUYEP-WPSUVKELSA-N 332.400 0.722 0 1 ECAF Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n(Cc2ccccc2)c1=O 17420461 DBCHBEREBCGAIN-RBSFLKMASA-N 332.356 0.007 0 1 ECAF CO[C@@H]1C(=O)C[C@]2(O)C(=O)c3c(ccc4c3CCC4=O)[C@]2(C)[C@@H]1O 2356753890 NTYZCXLZYLQXOV-DDBAPUKQSA-N 330.336 0.349 0 1 ECAF COc1nc(CC(O)(COC(C)=O)COC(C)=O)c(C)c(OC)n1 72127568 HPQRKEIGOQFAGS-UHFFFAOYSA-N 342.348 0.202 0 1 ECAF O=C1N=C(NCCO)N/C1=C1/CCNC(=O)c2[nH]c3ccsc3c21 40411624 UAUDFVXPXLPWFH-YFHOEESVSA-N 345.384 0.142 0 1 ECAF CN1CCN(c2nc3c(c(N4CCSCC4)n2)CCNCC3)CC1 96928121 GTXOBBQQSCOECS-UHFFFAOYSA-N 348.520 0.470 0 1 ECAF C[C@@H]1CN(CCc2ccccc2)[C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2C1 618016147 APCNGWYAZKXCHK-JWDQPFGJSA-N 343.431 0.246 0 1 ECAF Cc1nc2ccccn2c1CSCCNC1=N[S@](=O)N=C1N 299804687 TZMYATBMDWKOJO-JOCHJYFZSA-N 336.446 0.814 0 1 ECAF C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1)C(=O)NO 148739500 DWJORWGGNAIXDT-WBMJQRKESA-N 326.352 0.436 0 1 ECAF CC(=O)NCCSC1=C(C(=O)O)N2C(=O)/C(=C(\C)CO)[C@H]2C1 13383673 LMNYTJVKEXWAEE-MXFUOJGSSA-N 326.374 0.075 0 1 ECAF CC(C)C[C@H](C(=O)N[C@@H](C)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O 6907122 WQZIGJIAACAXRE-GXFFZTMASA-N 347.371 0.866 0 1 ECAF biogenic Cc1cc(NC(=O)[C@@H]2C(=O)c3ccccc3S(=O)(=O)N2C)no1 100381319 SPTMROWPYQRZSX-LBPRGKRZSA-N 335.341 0.807 0 1 ECAF NCCCC[C@H](N)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)O 58632177 WMFQEYFPYHFWRF-GFAPJHNFSA-N 346.387 0.515 0 1 ECAF in-vivo COCCOCCOc1ccc(CC2C(=O)NC(=O)NC2=O)cc1 101282099 NKKFAVRUTJQAKN-UHFFFAOYSA-N 336.344 0.253 0 1 ECAF CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(O)cc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c1ccc(C(=N)N)cc1 39024957 YHAMQFKGUUSJMU-KGLIPLIRSA-N 331.420 0.315 0 1 ECAF in-vivo CC(C)[C@@H]1NC(=O)[C@H]2C[C@H](NC(=O)c3cccn3C)CCN2C1=O 6364998 WVOWXRTZAQMYIU-BNOWGMLFSA-N 332.404 0.269 0 1 ECAF biogenic COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)S[C@@H](C)[C@H]1O 84614598 BPLWVCBQPIGTLA-FXICSDJMSA-N 338.337 0.714 0 1 ECAF CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccncc2)O1 95886070 QVUYLYKCJTWWHI-NXOAAHMSSA-N 349.431 0.327 0 1 ECAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)c1 586931697 AGQZNYSESZUXMO-UHFFFAOYSA-N 342.358 0.452 0 1 ECAF CNS(=O)(=O)NCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586942959 SFPPFGFKOIWRGL-UHFFFAOYSA-N 346.416 0.948 0 1 ECAF COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@]1(O)CCO[C@@H]1O2 13308687 OZSVZTQMDLNGFU-IAGOWNOFSA-N 346.291 0.841 0 1 ECAF endogenous,in-man COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@]1(O)CCO[C@H]1O2 13308692 OZSVZTQMDLNGFU-IRXDYDNUSA-N 346.291 0.841 0 1 ECAF endogenous,in-man COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1[C@H](O)[C@H](OC)C[C@H]3O 1857647201 OFVVOKYDPLAWBU-TUXNIGETSA-N 349.383 0.390 0 1 ECAF Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccccn2)n1 2356385035 GTNASQSTWXZAIQ-MLHJIOFPSA-N 328.416 0.870 0 1 ECAF COC(=O)[C@H]1C[C@@H](NS(=O)(=O)c2cccs2)CN1C(C)=O 2356315848 NSWNOINAKSMWSQ-NXEZZACHSA-N 332.403 0.189 0 1 ECAF O=C(N[C@@H]1CCN2C(=O)[C@H]3CCCN3C(=O)[C@H]2C1)c1ccncc1 25184347 LMVKDDJFTKQDDZ-MGPQQGTHSA-N 328.372 0.176 0 1 ECAF biogenic CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CSC(F)(F)F)[C@@H]2OC1 28019268 YAJVKNGXRNARTR-RCOVLWMOSA-N 340.279 0.281 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccncc3F)[C@H]2O)c1 2356448932 VLVFTCWDTWQYFM-LJIZCISZSA-N 334.351 0.541 0 1 ECAF C[C@H](O)CC[C@H](O)C=CC(=O)O[C@H](C)CC[C@@H](O)C=CC(=O)O 2356719120 ORRRSPCMMIBQHB-RFQIPJPRSA-N 330.377 0.778 0 1 ECAF C[C@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)CN([C@H](C)C(=O)O)C3=O)O1 4632870 NMWBQDUMSFMKDB-CVJICSNFSA-N 335.312 0.845 0 1 ECAF biogenic Cn1c(=O)c2c(ccn2CC(=O)Nc2ccc(F)cc2F)n(C)c1=O 73197407 ZYPIMFNYVAXUIH-UHFFFAOYSA-N 348.309 0.956 0 1 ECAF C[C@]12C[C@@H]3O[C@H](O1)[C@H]1[C@@]45C[C@@H](O)C[C@@]6(C)CN7[C@@H](C[C@@]1(C2)[C@@]3(O)[C@@H]74)[C@@H]56 95911808 YPKPQZXUEBRDOE-HGCBKKFDSA-N 345.439 0.875 0 1 ECAF biogenic,in-vitro Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)C2)cc1/C=C/Br 27630350 DAPGMYFQCZAFGS-NJJACTBESA-N 330.182 0.495 0 1 ECAF Cc1ccnc2[nH]c(-c3cccc(S(=O)(=O)NCC(N)=O)c3)nc12 586936287 PEINKLPHQYKTLN-UHFFFAOYSA-N 345.384 0.697 0 1 ECAF O=C1NC(=O)[C@@H]2[C@H]1[C@@H]1C=C([C@@](O)(c3ccccc3)c3ccccn3)[C@@H]2O1 169355291 TXPULRIETNTNHY-NRJZREQNSA-N 348.358 0.914 0 1 ECAF COCCN(C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C)C1CC1 207300188 GOPBIVOJJLDQFP-HACGYAERSA-N 346.431 0.832 0 1 ECAF O=C(O)c1cc(Br)cc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c12 586890189 NQUGEGDLBQLAEY-YUMQZZPRSA-N 345.105 0.503 0 1 ECAF O=P(O)(O)C(O)(Sc1nc2ccccc2[nH]1)P(=O)(O)O 1857656645 RVZWWJFZAVPKLS-UHFFFAOYSA-N 340.190 0.614 0 1 ECAF O=C(CN1CC(=O)N2CCC[C@H]2C1=O)NCCc1ccc(Cl)cc1 6847076 YGNPPCYGTCVHQL-AWEZNQCLSA-N 349.818 0.832 0 1 ECAF CC(C)NC(=O)NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@@H]1O 2356534112 HBLLBWKHWWBADU-AVGNSLFASA-N 335.395 0.990 0 1 ECAF CNC(=O)NCC(C)(C)NC[C@@H](O)COC(=O)c1ccccc1F 25971723 JRGRKKSPBMONBE-LLVKDONJSA-N 341.383 0.641 0 1 ECAF CC1(C)S[C@@H]2[C@@H](I)C(=O)N2[C@@H]1C(=O)O 14860769 XWDSFLSFDJZQTM-MRKVFDINSA-N 327.143 0.937 0 1 ECAF biogenic CCc1nc(C(=O)N(C)CC(=O)N[C@@H]2CCCCNC2=O)cs1 82073774 WFBKTQUDUIZGBW-SNVBAGLBSA-N 338.433 0.562 0 1 ECAF CC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](C(C)C)N2 82206774 UAEKINTUQYTFGT-CYBMUJFWSA-N 343.387 0.862 0 1 ECAF Cc1cc(NC(=O)C[C@@H]2C(=O)N[C@@H](c3ccccn3)N[C@@H]2C)n(C)n1 618014848 JCCYCOYVKBWYLN-WQGACYEGSA-N 342.403 0.875 0 1 ECAF CNC(=O)[C@H]1C[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]2N1C 299842451 GNBWMHOWJBCSGE-GDLCADMTSA-N 341.408 0.265 0 1 ECAF Cc1cccc2nc(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]c12 587223104 VPNPZFVYOUUSOR-ONGXEEELSA-N 348.359 0.175 0 1 ECAF CCS(=O)(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1 587970510 IWKIXIMBTWIJTB-RTCCRHLQSA-N 338.341 0.855 0 1 ECAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](O)[C@H](O)CO)N1 587826224 DNPZRTATJGLXGM-PFLHEMBHSA-N 334.185 0.878 0 1 ECAF O=C(O)c1ccc(CO)c(CCn2cnc3c2NC=NC[C@H]3O)c1 13807581 IBMFZDURGABUBJ-CYBMUJFWSA-N 330.344 0.804 0 1 ECAF NC(=O)[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1 100081635 GPXKVULNYYNGDP-LBPRGKRZSA-N 338.323 0.765 0 1 ECAF in-vitro CC(=O)Nc1ccccc1OC[C@@H](O)CNCCNC(=O)C(C)C 27103399 BGPLLDREENNTCF-AWEZNQCLSA-N 337.420 0.747 0 1 ECAF CO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(F)CCn1ccc(=O)[nH]c1=O 27892675 JEJDFBPHTAKGGE-OXUWNYNTSA-N 344.339 0.158 0 1 ECAF Cn1cc(-c2cnn3c(N)c(CCO)c([C@@H]4CCCNC4)nc23)cn1 66104780 UDYXTWRJETXAKK-LLVKDONJSA-N 341.419 0.714 0 1 ECAF O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1nccs1 95904144 FREZUOJKLKZOOV-SRVKXCTJSA-N 339.417 0.906 0 1 ECAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CO)[C@@H](O)CO 587619571 YFLOHZAMSXYCRP-JJRVBVJISA-N 332.308 0.438 0 1 ECAF Cn1nccc1CS(=O)(=O)Cc1nc2nc(Cl)c[nH]c-2n1 586921395 HMBRKCHVEJSHAC-UHFFFAOYSA-N 326.769 0.806 0 1 ECAF CCCC/C=C\c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 13759779 CGSZRCYBQDADPV-OHNRUJSOSA-N 349.391 0.223 0 1 ECAF OC[C@@H](O)Cc1cc(-c2cc(C[C@@H](O)CO)ccc2O)ccc1O 1857580819 DYRWLWPKNHKUCK-CABCVRRESA-N 334.368 0.556 0 1 ECAF CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@@H]1O 2356297235 QJVQXSUPUHNCET-ZIQFBCGOSA-N 330.772 0.271 0 1 ECAF C[C@@H]1C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O 4729069 DMLVTGDGDFQDLP-SECBINFHSA-N 339.373 0.234 0 1 ECAF Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@@H](O)[C@@H](O)O3)c2n1 26737254 ZPPSMSQINSBLGM-HFAKWTLXSA-N 343.343 0.586 0 1 ECAF CCOC(=O)Cc1nc2nc(N3CCC[C@@H](O)C3)ccc2[nH]c1=O 82231289 FXVHJNNAZNXMDB-SNVBAGLBSA-N 332.360 0.385 0 1 ECAF CN1CCN([C@@H]2CN(Cc3ccc(F)cc3)S(=O)(=O)C2)CC1 96021100 HBMAIDWVMANMRG-OAHLLOKOSA-N 327.425 0.587 0 3 ECAF NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1 95676067 KZMUEAIOUSMXHL-YUTCNCBUSA-N 348.852 0.876 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1ccccn1 618012991 LGHXPUMOLCXWEG-JDFRZJQESA-N 339.399 0.906 0 1 ECAF COc1cc(N2C[C@H]3OCC[C@@H]3[C@H](C(=O)NCC3CC3)C2)ncn1 299842584 UACCVDWGGQKKKN-MGPQQGTHSA-N 332.404 0.853 0 1 ECAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@H](O)CO)N1 587834029 QGQBEGQTLLWGMK-IDALBHDPSA-N 334.185 0.663 0 1 ECAF COc1cc(O)c2c(c1O)C[C@]1(C)O[C@@](C)(CC[C@H]1O)[C@H](O)C2=O 1857761072 WSZHBDGYUSHXBD-JKEMJCCQSA-N 338.356 0.895 0 1 ECAF O=C1CS[C@@H]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)N1c1cccc(Cl)c1 103177664 ALMXKFHVHSOQAJ-CYDRSHDDSA-N 345.804 0.227 0 1 ECAF NC(=O)[C@@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 45288943 ZBPPYBLIVLEDGE-SNVBAGLBSA-N 338.375 0.470 0 1 ECAF C[C@@H](c1ccccc1)N1C(=O)[C@H]2CN(S(C)(=O)=O)CCN2C1=O 25430795 JENUYJZKEKVREK-WCQYABFASA-N 337.401 0.656 0 1 ECAF biogenic CCCC(=O)O[C@@H]1[C@H](CO)O[C@@H](n2cc(F)c(O)nc2=O)[C@H]1F 299814571 QMRFHWKESJIABD-QAHWYCSRSA-N 334.275 0.028 0 1 ECAF Cc1cccc(OCC(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1 13153399 ARPUQGRHGQAJPR-NEBZKDRISA-N 328.324 0.343 0 1 ECAF Cc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2CC(C)(C)C)nn1C 13594414 KJNHCKXDSHLSKW-CQSZACIVSA-N 335.452 0.581 0 3 ECAF CC(=O)O[C@@H](C)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@@H]12)C(C)(C)O 15217032 RNJSRENMQILLRT-MJFSBKNWSA-N 343.420 0.468 0 1 ECAF CC(=O)O[C@]1(C)C[C@@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C1 169305310 UFDHNJJHPSGMFX-JLDKEGCXSA-N 339.388 0.727 0 1 ECAF CC(C)[C@H]1CC[C@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 6037651 CLJGMBYGTHRUNF-IWGZCFGZSA-N 332.393 0.356 0 1 ECAF in-man O[C@@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356476259 GFLJIKJLTBHNIG-QMIVOQANSA-N 336.779 0.747 0 1 ECAF O=C(COc1ccccc1)N[C@H](Cn1cncn1)CP(=O)(O)O 26162602 LWPVRQFHZOSLCV-LLVKDONJSA-N 340.276 0.020 0 1 ECAF C[C@@H]1[C@H](O)[C@H](CC(=O)O)C(=O)[C@]2(C)[C@@H]3CC(C)(C)[C@@H]3[C@H](O)[C@]12O 2356552970 JHOUFUCDPNTHAV-XNFFBMISSA-N 326.389 0.431 0 1 ECAF Nc1nc(OCc2ccccc2)c2ncn([C@@H]3C[C@@H](O)[C@H](O)O3)c2n1 40690529 ZPPSMSQINSBLGM-JRPNMDOOSA-N 343.343 0.586 0 1 ECAF CN(C)C(=O)C[C@H]1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1 95676920 OYAPENMSDPHQGH-KFWWJZLASA-N 338.379 0.942 0 1 ECAF CNC(=O)/C=C/C1=C[C@H]2[C@H](O)Nc3c(ccc(C)c3O)C(=O)N2C1 6071452 VMOHRPRQENZZPX-XVBBPSCPSA-N 329.356 0.498 0 1 ECAF in-vitro O=C1CC(=O)NC(NN2C(=O)CS[C@H]2c2ccc(Cl)cc2)=N1 5838629 PNXAJBAMLNQNFG-LBPRGKRZSA-N 338.776 0.821 0 1 ECAF O=C(CCCCC1CCCCC1)OC[C@@H](O)[C@@H]1OC(=O)[C@@H](O)C1=O 169684949 LFDGQBHODLGSBR-KCXAZCMYSA-N 342.388 0.887 0 1 ECAF Cn1c(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2n(C)c1=O 1857649956 RNDOLRFNVUFAGS-UHFFFAOYSA-N 325.390 0.314 0 1 ECAF O=C(C[C@@H]1CC=CCCC(=O)OC[C@@H]2CCCN2C1=O)NCCO 254043439 NAILRGIEFYZAOT-KBPBESRZSA-N 338.404 0.376 0 1 ECAF CCOC(=O)CN(C)C(=O)COC(=O)c1ccccc1OC(C)=O 27854446 ZEMRQSGEJWXCQZ-UHFFFAOYSA-N 337.328 0.790 0 1 ECAF O=C(Nc1ccc(F)cc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O 2356294148 ALTFLCUACKDHPS-MRLBHPIUSA-N 348.334 0.870 0 1 ECAF OC[C@H]1O[C@@H](n2ccc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O 43207208 YBUBCHDFOGAWME-QGMIFYJMSA-N 333.369 0.771 0 1 ECAF C1CN([C@@]23O[C@@]4(N5CCOCC5)[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)CCO1 256438037 PAVVWRIOHJQCFS-DQCTZFCJSA-N 330.428 0.461 0 1 ECAF OC[C@@H](O)Cc1ccc(O)c(-c2cc(C[C@H](O)CO)ccc2O)c1 216074743 GBLWEOJIHZILPS-KBPBESRZSA-N 334.368 0.556 0 1 ECAF CCN1CCC[C@@H](NC(=O)c2cc(S(N)(=O)=O)ccc2OC)C1 29482578 RFPJHRZWLCXEKA-LLVKDONJSA-N 341.433 0.557 0 1 ECAF Cn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)c2ccccc2)[C@@H]1O 2356530128 DRBIXZOHLCFPTA-IIAWOOMASA-N 330.388 0.068 0 1 ECAF COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](N3CCCC3)[C@H]2O)cc1 2356851475 QHUXYUCFGGXDRC-DZVNLGKHSA-N 334.416 0.734 0 1 ECAF CO[C@@H]1C=C[C@]2(c3cc4c(cc3CO)OCO4)[C@H](O)CN(C)[C@@H]2C1 15149512 XEEPVFFWNATEGX-BDQAWRDZSA-N 333.384 0.795 0 1 ECAF biogenic CN1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NC3CCCC3)CC[C@@H]21 95884743 QBRAMBAEKSEBJN-LVQVYYBASA-N 326.437 0.674 0 1 ECAF COCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 1772607443 KQVAWOMGNFKYNP-PHIMTYICSA-N 339.421 0.491 0 1 ECAF CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O 254077154 LGGOIMAXQUUDCN-ZGYBYNLSSA-N 338.356 0.945 0 1 ECAF COC(=O)[C@]1([C@@H]2OC(=O)[C@@H](O)[C@@H]2C)CC(=O)c2c(O)cccc2O1 2356550425 OMVHTLWAVUQCOT-JCBJLGQXSA-N 336.296 0.192 0 1 ECAF OC[C@@H]1O[C@@H](n2ncc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O 40651241 FKRWIATUNQWWIT-VPWBDBDCSA-N 349.391 0.182 0 1 ECAF O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1nccs1 95676265 RVRNWRREFDZYAW-SDDRHHMPSA-N 337.401 0.682 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CO)C[C@H](O)CO 587610525 QESMBAXPRVHHJK-GEWABHDNSA-N 346.335 0.828 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3c(C)noc3C)[C@@H]2O)c1 2356295262 YETOTESQAMQPJW-OWYFMNJBSA-N 334.376 0.612 0 1 ECAF CCCC[C@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=C[C@@H]1OC(C)=O 2356531966 ORQWRPPDEKYPHP-OSZUESSQSA-N 344.360 0.243 0 1 ECAF CC(C)C(=O)NCCNC[C@@H](O)COC(=O)c1ccccc1F 25972065 BFBNUFAXMKDUNL-GFCCVEGCSA-N 326.368 0.705 0 1 ECAF CCNC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3O)CO[C@H]12 45290471 ZPHMUBHWMODXPK-XJFOESAGSA-N 337.328 0.830 0 1 ECAF O=C(O)CNCCNCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587228666 GCGQGGFXTNVPIU-UHFFFAOYSA-N 328.275 0.648 0 1 ECAF O=C(O)/C=C/c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1 200947106 CUJWQICOLIMNQR-DUXPYHPUSA-N 340.287 0.148 0 1 ECAF Cn1c(=O)c2c(-c3ccccc3Cl)c(CN)c(N)nc2n(C)c1=O 35900065 IPGCEACLSSMOTO-UHFFFAOYSA-N 345.790 0.994 0 1 ECAF C[C@H]1CNc2c(NCc3cccc(O)c3)c(=O)n(CCN)c(=O)n21 82211113 ALZKUGQGFVDWDV-JTQLQIEISA-N 331.376 0.273 0 1 ECAF CC(C)C(=O)NCCNC[C@@H](O)COc1cccc2nsnc12 29217574 KBKLDOSOSYKOQG-LLVKDONJSA-N 338.433 0.793 0 1 ECAF CC(C)[C@@H](NC(=O)[C@@H](C)N)C(=O)NCC(=O)OCc1ccccc1 1824638 ZZROFXGYZRMFSS-IUODEOHRSA-N 335.404 0.334 0 1 ECAF biogenic CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](N)CO[C@H]23)c1 8295022 RHRQKYFZKSKKCD-REWJHTLYSA-N 336.344 0.905 0 1 ECAF biogenic O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(CCc3ccccc3)c(=O)c12 137079602 XYXGILSCOJFLRO-UHFFFAOYSA-N 335.319 0.572 0 1 ECAF COC1=CC2=CC3=c4c(c5c(c(CO)c4=CCN3C)OCO5)[C@@H]2C=C1 238779005 ORPLMUIAJIHECT-CYBMUJFWSA-N 337.375 0.865 0 1 ECAF NS(=O)(=O)c1ccc(F)c(-c2nc3c(O)nc(O)nc3[nH]2)c1 587140706 JFMOTEYBQPJXFL-UHFFFAOYSA-N 325.281 0.218 0 1 ECAF CC(C)(O)c1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NC2CC2)nn1 2356301253 SAXPRUSRNFUQEA-MRVWCRGKSA-N 333.436 0.495 0 1 ECAF CC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccn3C)CCN2C1=O 2356541701 WVOWXRTZAQMYIU-XBFCOCLRSA-N 332.404 0.269 0 1 ECAF O=C1c2c(O)cc(O)cc2O[C@@H](c2cc(O)c(O)cc2CO)[C@H]1O 14645674 HKEIAZVNFMXHFX-HOTGVXAUSA-N 334.280 0.679 0 1 ECAF biogenic O=C1C[C@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@H](O)[C@@H]1O 14856765 GFMNQABPAWAJJB-LWLIDHTLSA-N 344.363 0.905 0 1 ECAF biogenic COc1ccc(-c2cc(C[C@@H](O)CO)ccc2O)cc1C[C@H](O)CO 72107322 LOZQPRNAFFRXNY-CVEARBPZSA-N 348.395 0.859 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NC[C@@H]1CCCO1 618012025 LEZGRWIAUPWCQE-QCQGSNGOSA-N 332.404 0.490 0 1 ECAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(O)ncnc2[nH]1 586958652 KOOCPNFPWGOXAO-ZDUSSCGKSA-N 335.345 0.527 0 1 ECAF N#CN1CC[C@H](NC(=O)c2ccc(N3CCC(C(N)=O)CC3)nc2)C1 1857558260 PWLHPLDJIMPECZ-AWEZNQCLSA-N 342.403 0.068 0 1 ECAF CCn1nc(C)cc1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@@H]1O 2356287079 CDHFZBHTUBVCLC-XZDPQHSOSA-N 330.388 0.614 0 1 ECAF CC(C)CN1C[C@@H](O)CN(S(=O)(=O)c2ccccc2)CC1=O 105846773 LIAIJMDNYDVVBZ-CYBMUJFWSA-N 326.418 0.536 0 1 ECAF COc1ccc2c(c1O)[C@@]13CCN[C@@H](C2)[C@@H]1[C@H](OC)[C@@H](O)[C@H](O)C3 2356695570 MGGQYSQATPFJIW-YSRRYTCASA-N 335.400 0.313 0 1 ECAF C[C@H](O)[C@@H]1C=CC(=O)O[C@@H](C)[C@H](O)C=CC(=O)O[C@H](C)CC(=O)O1 2356721535 IGBLHBGVKNSTOR-SJHCENCUSA-N 342.344 0.019 0 1 ECAF O=S(=O)(N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2O)c1ccc2ccccc2c1 2356836778 LDNVZNMXAFPGPV-LVQVYYBASA-N 335.381 0.645 0 1 ECAF CN(C)CCOc1cc(-n2[nH]cc(-c3cccnc3)c2=O)ncn1 96172351 FEDLPDADOWFERE-UHFFFAOYSA-N 326.360 0.958 0 1 ECAF COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](n2cc(Cc3ccccc3)nn2)C1 653866651 UIBYCWZJJMCZOE-OAGGEKHMSA-N 329.356 0.635 0 1 ECAF C[C@@H]1C(=O)[C@@]2(C=CN1CCO)NCCc1ccc(C(=O)N(C)C)cc12 962925432 MRBULCFGLONXDU-YJYMSZOUSA-N 343.427 0.509 0 1 ECAF CC(C)NC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(C)CC1 2356347302 MUIRNODWUQLLIJ-BRWVUGGUSA-N 337.512 0.652 0 1 ECAF CCOC(=O)c1nnn(-c2ccc(F)cc2)c1[C@H](O)[C@@H](O)[C@H](C)O 103256602 JWOZTOPJXZAGKD-YZMDESFKSA-N 339.323 0.358 0 1 ECAF COC(=O)CC[C@@H]1CNC(=O)[C@H]2[C@H](CCN2Cc2ccccn2)N1C 2356848365 PEDOWFKIHJFDFL-HLLBOEOZSA-N 346.431 0.408 0 1 ECAF CN1C[C@H](O)[C@]2(CCN(Cc3ccc(F)c(F)c3)C2)S1(=O)=O 299851448 GLAMLKZJJMCMTR-UONOGXRCSA-N 332.372 0.545 0 1 ECAF Cn1c(N)c(C(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(=O)n(C)c1=O 5417526 DWGCQSWDSABDJK-AXFHLTTASA-N 349.387 0.218 0 1 ECAF Nc1ncnc2c1ncn2C(=O)NCC(=O)OCc1ccccc1 169316745 MCZMYSRWKJWXHT-UHFFFAOYSA-N 326.316 0.710 0 1 ECAF Cc1cccc(CNC(=O)Cn2ncc(N3CCOCC3)cc2=O)c1 23367611 LFOUHWJFHPUFOV-UHFFFAOYSA-N 342.399 0.705 0 1 ECAF COC(=O)C[C@](O)(COC(=O)C=Cc1ccc(O)cc1)C(=O)OC 2356626501 AWXSGILAPNUJPW-INIZCTEOSA-N 338.312 0.416 0 1 ECAF COC(=O)[C@H](Cc1ccc(O)cc1)N1C[C@@H](CO)O[C@H](OC)C1 72179569 KPERDEZRKBQFJI-KKUMJFAQSA-N 325.361 0.142 0 1 ECAF COc1cc(OC)c2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccnc2c1 45284070 IMDFMRLWEHGYQN-NWLYGAKOSA-N 337.328 0.070 0 1 ECAF O=C1N[C@@H]2CCCC[C@@H]2N[C@H]1Cn1nc(-c2cccs2)oc1=O 618012992 ASUVONHJQDDVDF-AXFHLTTASA-N 334.401 0.964 0 1 ECAF CO[P@@](=O)(CC[C@@H](N)C(=O)O)Oc1cccc(CC(N)=O)c1 1772589941 AIFZVEQVTWQZEX-XFNZEKPQSA-N 330.277 0.735 0 1 ECAF Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC3Cc4ccccc4C3)[C@@H]2O)c1 2356297491 VEJPQWKDYZVGDB-GFEQUFNTSA-N 341.411 0.974 0 1 ECAF COC(=O)[C@@]1(O)c2c(oc3cc(C)cc(O)c3c2=O)OC=C[C@H]1O 2356613796 YNFKKJNKRJPCSS-HWPZZCPQSA-N 334.280 0.435 0 1 ECAF CC(C)(C)CN[C@@H]1CO[C@@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O 2356677539 SSFWJYDUWMZFCL-QLFBSQMISA-N 342.461 0.729 0 1 ECAF COc1cccc2c1[C@]1(C)CO[C@@H]3[C@H]4C[C@@H](C(=O)O)[C@@H](N4)[C@H](C2)N31 2356704198 KMYNYFHDAUOYLL-CJQJEKEFSA-N 330.384 0.938 0 1 ECAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)O)cs1 82071043 XMXVHAPQBFMTRG-VIFPVBQESA-N 331.419 0.715 0 1 ECAF COc1cc(C(C)C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1C 238788793 HQLWADIWGWLXLJ-NQNKBUKLSA-N 342.388 0.306 0 1 ECAF CNC(=O)C1(N2CCC[C@H]2C(=O)NC2CCOCC2)CCOCC1 96113127 NELUAQRXEOQIRN-AWEZNQCLSA-N 339.436 0.041 0 1 ECAF COC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3)C[C@H](O)[C@H]1O 34059315 MFKPWBJXKCSPGK-DEHFKTMOSA-N 333.384 0.583 0 1 ECAF biogenic C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533721 SRWHOMSJBMFANK-LUDRIEHVSA-N 336.384 0.363 0 1 ECAF C[C@H](NC(=O)[C@H](C)C(=O)NCc1ccc(C(F)(F)F)cc1)C(N)=O 1857284 PWQDVQQFBWUDTL-BDAKNGLRSA-N 345.321 0.948 0 1 ECAF Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1 3647297 VCXQPXLAECQIKZ-UHFFFAOYSA-N 335.751 0.675 0 3 ECAF aggregator COc1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](n3cccn3)[C@H]2O)cc1 2356424168 PTVYVJYRLQSORQ-MTSZKFMLSA-N 331.372 0.707 0 1 ECAF NC1=NS(=O)(=O)Nc2nc(C(F)(F)F)c(C(F)(F)F)nc21 27315965 DBKDORGULDLDSS-UHFFFAOYSA-N 335.189 0.890 0 1 ECAF CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccc(CO)o2)[C@@H]1O 2356847294 OVRWTGPTTWSLFB-YXMSTPNBSA-N 326.393 0.057 0 1 ECAF C[C@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O 71294498 MESQXIKYNYUZRV-GFCCVEGCSA-N 345.396 0.514 0 1 ECAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCC1CC1 95904554 GFBXAGAOAWGXRH-OAGGEKHMSA-N 347.415 0.636 0 1 ECAF CN1CCN(c2ccc3nc([C@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3c2)CC1 587970470 HYJCICZBNZLWBE-ZSOGYDGISA-N 344.371 0.814 0 1 ECAF CCCc1c(O)ccc2c1O[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](C)O)CC2=O 587485238 ULAMTOSTFWHPMC-NDDJGINWSA-N 340.372 0.142 0 1 ECAF C[C@H](F)[C@H](N)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587122608 FMQQPFWIEGPUGO-NHYWBVRUSA-N 349.410 0.671 0 1 ECAF Cn1cc(NC(=O)c2cccc(-c3cc[nH]c(=N)c3)n2)c(C(N)=O)n1 1857548353 JXYVKKPKONBGOZ-UHFFFAOYSA-N 337.343 0.641 0 1 ECAF C[C@@H](NC(=O)[C@H](C)C(=O)NCc1ccc(C(F)(F)F)cc1)C(N)=O 1857286 PWQDVQQFBWUDTL-RKDXNWHRSA-N 345.321 0.948 0 1 ECAF Cn1c(SCC(N)=O)nnc1-c1ccc(NS(C)(=O)=O)cc1 4160846 FMSJVUVSYIOOPU-UHFFFAOYSA-N 341.418 0.431 0 1 ECAF CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C 7998170 AHIWJYKDBBBJDM-JSJXAINYSA-N 327.377 0.825 0 1 ECAF C[C@H]1C(=O)c2nc(CCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O 100034719 VKHZSLSHGTZYDP-ZETCQYMHSA-N 337.767 0.922 0 1 ECAF CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@H](N)C2CC2)cc1 118168920 PSHHTTQQTBVDML-CABCVRRESA-N 331.372 0.430 0 1 ECAF COCCOCCOC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 40408739 WRWAPSMLHHRNFV-MRXNPFEDSA-N 338.404 0.487 0 1 ECAF O=C(NCCN1CCOCC1)c1cc2nc(O)c3ccccc3n2n1 43062236 QDYMKXZHPGKQHR-UHFFFAOYSA-N 341.371 0.650 0 1 ECAF C/C=C/CSc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998070 JHIOUFFNGKPBPS-SGIKOPEWSA-N 338.389 0.106 0 1 ECAF C[C@H]1CN(C)C(=O)Cc2ccccc2O[C@H]1CN(C)S(C)(=O)=O 95661422 IQFPMXOCNQZWQH-WFASDCNBSA-N 340.445 0.976 0 1 ECAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(O)nc(N)nc2[nH]1 586945205 BHYBVSDLKOTZSD-UHFFFAOYSA-N 338.349 0.258 0 1 ECAF Cc1cccc2nc(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]c12 587223103 VPNPZFVYOUUSOR-MWLCHTKSSA-N 348.359 0.175 0 1 ECAF CN1CCNC(=O)[C@H]1CC(=O)NCCc1cnn(-c2ccccc2)c1 20202714 IHIIMZVJEFXKDX-MRXNPFEDSA-N 341.415 0.351 0 1 ECAF Cn1cc(-c2cnc3nnn(Cc4ccc5ncnn5c4)c3n2)cn1 149826075 KZNUZLHBMRLQDE-UHFFFAOYSA-N 332.331 0.713 0 1 ECAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(C(N)=O)cc2[nH]1 587204239 NYDYAYNNNBXTRL-LBPRGKRZSA-N 331.376 0.741 0 1 ECAF CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(OC)cc1 169353662 OTUCHGGGLKIQFI-QWHCGFSZSA-N 333.344 0.538 0 1 ECAF CC[C@H](C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)[C@H](C)CC)C(=O)O 169716306 JNTMAZFVYNDPLB-XHJNMGKDSA-N 341.452 0.966 0 1 ECAF O=C(Nc1ccc(F)cc1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@H]1O 2356313938 NGYFMHCGTSUWBA-ZSAUSMIDSA-N 348.334 0.870 0 1 ECAF CC(=Cc1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@H](O)[C@H]2O)c(O)c1)C(=O)O 2356379179 KODWUJKPORHWMA-LSTOCHGISA-N 340.328 0.086 0 1 ECAF COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)S[C@H](C)[C@@H]1O 2356416666 BPLWVCBQPIGTLA-AHRPSBDFSA-N 338.337 0.714 0 1 ECAF CC(=O)O[C@@H]1CC[C@@]2(O)N3CC[C@@]2(c2cc4c(cc2C3)OCO4)[C@H]1O 2356513450 ZZKVUXHVRNDKPM-RNJTYBCJSA-N 347.367 0.647 0 1 ECAF CC(=O)N[C@H](CS[C@H]1CC(=O)O[C@H]1CCCCC(=O)O)C(=O)O 2356655856 NLUKKAJWEQUYID-VWYCJHECSA-N 347.389 0.638 0 1 ECAF O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1 28712339 XHRLWDGTEZCNOW-ZDUSSCGKSA-N 346.366 0.852 0 1 ECAF O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@H]1O)N1CCOCC1 2356705784 DTCDXFBZZYCXSI-SOUVJXGZSA-N 327.425 0.079 0 1 ECAF COCCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@H](C(C)C)N2 82224169 WOIAZQOLAKHZHN-LLVKDONJSA-N 336.392 0.455 0 1 ECAF CCc1ccc(CN2C[C@H]3COC[C@@H](NS(C)(=O)=O)[C@@H]3C2)o1 299842028 IWSSTIDCLHIMHN-NILFDRSVSA-N 328.434 0.838 0 1 ECAF CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC[C@@H](O)C3)cc21 169290139 BDPYBHCUMQSWPU-SECBINFHSA-N 335.335 0.973 0 1 ECAF COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NC2CCC2)n1 2356289121 PWMKDRAAEVVHMU-HZMVEIRTSA-N 335.448 0.708 0 1 ECAF O=C(N[C@H](Cn1cc(F)c(O)nc1=O)C(=O)O)c1cccs1 2356449331 JARQMGWHKYVMFE-SSDOTTSWSA-N 327.293 0.033 0 1 ECAF O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(O)c3ccccc3N[C@@H]21 27211070 QFUWWFVUUNGOMO-CPLUKWAASA-N 349.390 0.968 0 1 ECAF CN1CCC(N[C@@H]2CO[C@@H](CNC(=O)Nc3ccccc3)[C@@H]2O)CC1 2356647809 HFHGUYITTYZCKE-IXDOHACOSA-N 348.447 0.620 0 1 ECAF CCC(=O)N[C@H]1CC[C@@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO 95907644 PXKHQBILDJSPHW-SOUVJXGZSA-N 339.440 0.165 0 1 ECAF Cc1c(C(=O)N2CC(F)(F)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857614687 HLMOLSDAIJEXBO-UHFFFAOYSA-N 334.286 0.608 0 1 ECAF O=C(N[C@H](Cn1cc(Cl)c(O)nc1=O)C(=O)O)C1CCCC1 2356286208 AUNUIXVURWGNJE-SECBINFHSA-N 329.740 0.362 0 1 ECAF CCOC(=O)C1=CNS(=O)(=O)N[C@@H]1c1ccc(OC(C)=O)cc1 61958765 YAZKHCSFXJSSFO-CYBMUJFWSA-N 340.357 0.538 0 3 ECAF NCC(=O)N1CCC[C@]12c1ccccc1-c1[nH]c(=O)c3nccn3c12 26730251 QYDPOIHBRNHNBA-GOSISDBHSA-N 335.367 0.828 0 1 ECAF CNc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 84758629 SFLGJJQWNDRLPB-DDHJBXDOSA-N 348.186 0.996 0 1 ECAF Cc1ccc(S(=O)(=O)NC(=O)NN2CCC[C@@H](O)CC2)cc1 198830889 HVPVTQSCBZIEEA-GFCCVEGCSA-N 327.406 0.745 0 1 ECAF CN1CC(=O)N(C2CCNCC2)Cc2c(NC3CCC3)ncnc21 299850241 SQDKSGWKRMQIOX-UHFFFAOYSA-N 330.436 0.971 0 1 ECAF O=C1c2ccc(O)cc2O[C@@](CO)([C@@H](O)CO)[C@H]1c1ccc(F)cc1 587358723 XCNRBSFYKDLZCG-BQFCYCMXSA-N 348.326 0.975 0 1 ECAF Cn1ccnc1CN1CCN2C(=O)N(Cc3ccccn3)C[C@@H]2C1 2356287308 GOUHGTCMJYMJCN-HNNXBMFYSA-N 326.404 0.937 0 1 ECAF CC1(C)COC(=O)CCCOC(=O)[C@H]2CCCCN2C(=O)C1=O 26962956 SCVUKLQJXJUQBM-LLVKDONJSA-N 325.361 0.843 0 1 ECAF O[C@H]1[C@H](n2cncn2)[C@H]2OC[C@@H](O2)[C@@H]1NC1CCC(F)(F)CC1 2356527313 CQOPOJYDICHRCB-SJHCENCUSA-N 330.335 0.471 0 1 ECAF COCCN(C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C)C1CC1 618012429 GOPBIVOJJLDQFP-IFIJOSMWSA-N 346.431 0.832 0 1 ECAF CC(C)C[C@@H]1C(=O)N(CC(=O)C(N)=O)C(=O)[C@@H]1c1ccc(O)cc1 473198605 SLBKJCWDQLNTQM-GXTWGEPZSA-N 332.356 0.561 0 1 ECAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@@H](O)[C@@H](O)CO 587613233 XLXOWLBLHIYYBB-MSMFTSAESA-N 332.308 0.437 0 1 ECAF CCCc1c(O)ccc2c1O[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)CC2=O 587487113 YPNDTVXWMSTMBN-OSBCIYBTSA-N 340.372 0.144 0 1 ECAF CC1=NO[C@H]2C=C3Oc4c(C(N)=O)c(O)cc(O)c4[C@]3(C)C(=O)[C@H]12 101615461 HUPDEWYOZXYOQP-GXEAXYKVSA-N 330.296 0.704 0 1 ECAF CS(=O)(=O)N1CCC[C@@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1 118762544 ZNUDIRQIKWXZKY-SECBINFHSA-N 338.393 0.503 0 1 ECAF CN(C)CCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 27524621 DSDYWTFVJOGTNU-UHFFFAOYSA-N 327.362 0.471 0 1 ECAF CC(=O)OC[C@]1(OC(C)=O)OC[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@@H]21 2356472209 OQHXBOSJZXHGGI-SFDCQRBFSA-N 346.332 0.291 0 1 ECAF COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(C)cc1)OCCO2 40957142 BRUVFGNZSIDHKS-ZDUSSCGKSA-N 341.385 0.674 0 1 ECAF COC(=O)CSc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-] 40893036 YKQOBHZBIIQMCU-UHFFFAOYSA-N 330.343 0.406 0 1 ECAF N=C(N)c1cccc(S(=O)(=O)NCC(=O)NC2CCCCC2)c1 95566012 SBVPMOUWJBOMKA-UHFFFAOYSA-N 338.433 0.698 0 1 ECAF CC(=O)N[C@@H](CS[C@@H]1C=CC(Br)=C[C@H]1O)C(=O)O 5438594 PWQBFQOMFVQBTE-IVZWLZJFSA-N 336.207 0.887 0 1 ECAF CCCn1cnc2c1CN(S(=O)(=O)CCC)[C@H](C(=O)OC)C2 12530323 FQLUBJDGCPEJOO-LBPRGKRZSA-N 329.422 0.933 0 1 ECAF biogenic Nc1nc(=O)c2c(ncn2COCCOCc2ccccc2)c(=O)[nH]1 3648681 TZRXWOBFYHRJMN-UHFFFAOYSA-N 343.343 0.253 0 1 ECAF NCCCNCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O 26725063 OWNJWSTYHIHAKM-UHFFFAOYSA-N 341.415 0.454 0 1 ECAF COCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](C)CN2 82211185 MARCMZDRHOAMHC-NSHDSACASA-N 346.387 0.961 0 1 ECAF NCC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccccc2)[C@H](CO)O1 95908217 MDKMCQYBVAECJP-KKUMJFAQSA-N 328.434 0.363 0 1 ECAF O=C(O)CN(CCc1ccccc1)CCN(CC(=O)O)CC(=O)O 299854724 AICDYWJUTUBZRH-UHFFFAOYSA-N 338.360 0.087 0 1 ECAF CN(Cc1nc2c(N)ncnc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169704 IARTYSZOIRNSHA-UHFFFAOYSA-N 336.352 0.895 0 1 ECAF CC(C)C[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)[C@H](O)C(=O)NO 207696175 FIVIXKOBUJPPEI-AVGNSLFASA-N 338.360 0.457 0 1 ECAF C[C@@H]1NC(=O)CCCCCCC[C@@H](C(=O)O)NC(=O)[C@H](C)NC1=O 13489562 BBWRIUCCLCCEBH-SRVKXCTJSA-N 341.408 0.310 0 1 ECAF O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 13743914 HXMNRHZLJCKYRG-UHFFFAOYSA-N 345.399 0.729 0 1 ECAF CCOC(=O)[C@H]1N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C 27648561 SEZPYNATAKZCHY-MCIONIFRSA-N 341.452 0.583 0 1 ECAF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccncc3F)[C@H]2O)n1 2356707358 SJZVKRVKLULGIZ-HMDCTGQHSA-N 348.378 0.850 0 1 ECAF NC(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)CC1 45299354 YNYGFIMGZVTXSV-UHFFFAOYSA-N 338.375 0.470 0 1 ECAF C[C@@H]1CNc2c(NCc3ccc(O)cc3)c(=O)n(CCN)c(=O)n21 82211101 OFZSRRMSAMRXJG-SNVBAGLBSA-N 331.376 0.273 0 1 ECAF O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NCc1ccncc1 95904068 LAUPKJTVJNTTLS-BZUAXINKSA-N 345.399 0.299 0 1 ECAF COC(=O)[C@@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1 96911001 RSQWCYAUWUITMC-LLVKDONJSA-N 330.392 0.865 0 1 ECAF O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC(=O)N1CCCC[C@@H]1CCO 169355762 ZNGQIWUQPGTNOB-UJPOAAIJSA-N 340.376 0.338 0 1 ECAF Cc1c(C(=O)N2C[C@@H]3C[C@@]3(O)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857594219 IXEVZRBYYMKALW-DYZYQPBXSA-N 341.371 0.372 0 1 ECAF CCC[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1 2356621271 UPCHHGRWVUISAQ-UNVMTRKTSA-N 326.345 0.437 0 1 ECAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](NC=O)C3)nc21 29321552 ZNTAIDHLJILCDV-VIFPVBQESA-N 348.334 0.578 0 1 ECAF CC[C@H](C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N[C@@H](C)C(=O)CO 60038299 AYDHMLXUODBDNM-MKBNYLNASA-N 349.431 0.356 0 1 ECAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)cc1 95577756 NPAUEGMLUVJJFP-UHFFFAOYSA-N 332.335 0.927 0 1 ECAF O=C1O[C@H]([C@@H](O)CO)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587531642 KKWFNFHMAQESIK-XCRHUMRWSA-N 346.335 0.117 0 1 ECAF COCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)CCN2 82204435 CWBVPWMXSDLFKK-UHFFFAOYSA-N 332.360 0.400 0 1 ECAF O=C(C[C@H]1CC[C@@H]2NC[C@@H](O)COC[C@H]2O1)NCCc1ccncc1 95887598 RNNHPDFMCSWFHC-WCXIOVBPSA-N 349.431 0.027 0 1 ECAF COc1cccc(CNC(=O)C[C@@H]2C=C[C@@H](NC(C)=O)[C@@H](CO)O2)c1 95907364 GOWQLJDIEDIQKP-GVDBMIGSSA-N 348.399 0.522 0 1 ECAF Nc1nc(O)c2cnn(COCCCCCCP(=O)(O)O)c2n1 13604179 AGSSCZXUUJHUKN-UHFFFAOYSA-N 345.296 0.826 0 1 ECAF Nc1nc2c(Cl)cc(Cl)cc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49019540 GXIMEZFBLSTJNA-WKJUBOCMSA-N 334.159 0.537 0 1 ECAF CCc1cc(CC)n([C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2C(C)C)n1 618014066 BOIDQUIKEJIRCC-VNHYZAJKSA-N 334.424 0.654 0 1 ECAF COCC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCSCC1 2356298688 UQCVACZPTRYKPG-RBSFLKMASA-N 327.494 0.508 0 1 ECAF N[C@H]1CCN(c2cc(F)c3c(=O)n(N)c(=O)n(C4CC4)c3c2F)C1 28884559 PGODRVUBUHBFPK-ZETCQYMHSA-N 337.330 0.028 0 1 ECAF CCO[C@@H]1O[C@H](C)[C@@H](O)C(=O)[C@H]1OC(=O)c1c(C)cc(O)cc1O 2356717827 FTDLNCOFPDXPIB-CCFFKSERSA-N 340.328 0.643 0 1 ECAF CCCCCOc1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 140506060 GEZYKKPPPXMKIW-XMTFNYHQSA-N 339.432 0.515 0 1 ECAF Oc1ccc2cc1-c1cc(ccc1O)C[C@@H](O)[C@H](O)C[C@@H](O)[C@@H](O)C2 257501026 OEEVVKOBSPJYJH-FCGDIQPGSA-N 346.379 0.697 0 1 ECAF C[C@@H]1[C@H](O)C[C@@H]2[C@]1(O)[C@@H](O)C[C@@]13C[C@@H](CC[C@@H]1[C@@]2(C)O)[C@](C)(O)C3 299805790 DRVDVCCXGMHXKM-AFPYRDDJSA-N 340.460 0.807 0 1 ECAF N=c1[nH]c2nc([C@@H](N)Cc3cccc(C(N)=O)c3)nc-2c(Cl)[nH]1 587259296 BZKWLYWBBYSELK-QMMMGPOBSA-N 331.767 0.712 0 1 ECAF CC(=O)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O 14720697 AILCSCQIQZTQJR-YUZRODSESA-N 338.268 0.418 0 1 ECAF endogenous,in-man COC[C@H]1O[C@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 27846298 XNYIFEDOLJRROM-SRLXZSMISA-N 326.414 0.887 0 1 ECAF CNC(=O)[C@H](Cc1ccccc1)N1CCC[C@@H]1C(=O)N1CCOCC1 2356307651 IYWCAMRNCXOYEQ-SJORKVTESA-N 345.443 0.667 0 1 ECAF CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C1=O 2356687599 UEYJMBFQFQHJLV-JSGCOSHPSA-N 349.818 0.328 0 1 ECAF COC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(C)=O 4270674 FDTGDHAEUYGUFQ-ZDUSSCGKSA-N 326.374 0.081 0 1 ECAF biogenic Cc1cc(O)c(C(C)C)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 226191074 XFPSRAYOBUHKRV-LJIZCISZSA-N 328.361 0.003 0 1 ECAF COC(=O)CCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC 95615259 MPCWNSHFVULOMA-KGLIPLIRSA-N 336.388 0.558 0 1 ECAF Cc1nc(C)n(C[C@H](C)C(=O)N2CCC(NS(C)(=O)=O)CC2)n1 91624748 OEDKACWMUDMVBX-JTQLQIEISA-N 343.453 0.071 0 1 ECAF CC(C)NC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903557 IFWJPXHMVCLMAY-QLFBSQMISA-N 341.452 0.909 0 1 ECAF COc1ccnc(CN(C)C(=O)[C@@H]2CCC(=O)N(CCN(C)C)C2)c1 11663217 ZQKMIWZTGJEJKQ-CQSZACIVSA-N 348.447 0.849 0 3 ECAF CCCCOC(=O)C[C@](O)(C(=O)OC)[C@H](O)C(=O)OCCCC 15115263 JRMBFEKUMNWOIE-IUODEOHRSA-N 334.365 0.328 0 1 ECAF endogenous,in-man COc1ccc(C=CN2C(=O)NC(=CCCNC(=N)N)C2=O)cc1 2356400939 OIBAUBRNXIHMBQ-UHFFFAOYSA-N 329.360 0.975 0 1 ECAF CCCC[C@H](OC(C)=O)[C@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O 2356531970 ORQWRPPDEKYPHP-YERCRUGSSA-N 344.360 0.243 0 1 ECAF CCCSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 48957423 IVGJMPBYPXLAAV-HMMKDHSLSA-N 325.394 0.171 0 1 ECAF Nc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 84689711 MTBJDLSSYZDTQX-ADGXKJENSA-N 348.384 0.354 0 1 ECAF Cc1ccc(Cn2cc(CN3C[C@H](N(C)C)CS3(=O)=O)nn2)cc1 95604047 DKVRCXVBTGKWCA-INIZCTEOSA-N 349.460 0.710 0 3 ECAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)CC)O1 95886477 UJPKIUVYSWGSQB-XQLPTFJDSA-N 342.436 0.449 0 1 ECAF CNS(=O)(=O)N1CCC(c2nc3cncc(OC)c3[nH]2)CC1 586955399 HNUHAKAJSNEVAX-UHFFFAOYSA-N 325.394 0.610 0 1 ECAF COc1cc(C[C@H]2CNC(=N)NC2=N)ccc1OS(C)(=O)=O 13757894 DPODCKRRIYULHE-VIFPVBQESA-N 326.378 0.297 0 1 ECAF Cc1cc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(C)c1Cl 2356379035 FMLMRONCWGONGX-VXUPGSCNSA-N 332.736 0.228 0 1 ECAF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2CCO[C@@H]3OC[C@@]1(OC(C)=O)[C@@H]32 2356543131 HAFGKVOAGMMHTR-PLJUSGQGSA-N 328.317 0.174 0 1 ECAF NC(=O)c1ncn2c(=O)n(CCNc3ccc(Cl)cc3)nnc12 96910815 JHIBQNGRJQNSAX-UHFFFAOYSA-N 333.739 0.150 0 1 ECAF C[C@@H](NS(C)(=O)=O)C(=O)n1ncc2ccc(Cl)cc2c1=O 587654998 RHBIQPRERWLMGO-SSDOTTSWSA-N 329.765 0.628 0 1 ECAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(N)ncnc2[nH]1 586957976 GKKSPDBPDNAMCQ-CYBMUJFWSA-N 334.361 0.404 0 1 ECAF CN1C(C(=O)Nc2cccc(=O)[nH]2)=C(O)c2ccccc2S1(=O)=O 27420712 DGFORSADYIQIDT-UHFFFAOYSA-N 347.352 0.874 0 1 ECAF CC(C)[C@H](NC(=O)[C@H](C)N)[C@@H](O)c1nnnn1CCc1ccccc1 66076312 RBWNXEAGDVMPPS-AEGPPILISA-N 346.435 0.437 0 1 ECAF O=C(C1CCNCC1)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 8299466 DTEBMDRKFOZSQD-HNNXBMFYSA-N 342.399 0.666 0 1 ECAF biogenic CN(C)CCOc1cccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1 45496111 FVYQSAAJAMSFPH-UHFFFAOYSA-N 343.387 0.568 0 1 ECAF CN1CCN(c2ccccc2CNc2ccc(C(N)=O)cn2)CC1 584904865 BWXGFROIENPTFW-UHFFFAOYSA-N 325.416 1.544 0 1 ECAF in-vitro CCOC(=O)[C@@H]1CCNC(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587441460 UBAOLRTZUVIUNB-IUUKEHGRSA-N 345.351 0.881 0 1 ECAF Oc1nc(O)c(I)c(CN2CCOCC2)n1 1857614576 NFAYXALUQGTVJL-UHFFFAOYSA-N 337.117 0.325 0 1 ECAF CCOC(=O)N1C[C@H](C)N(C[C@@H](O)CN2CCOCC2)C[C@@H]1C 17323067 QBVDYRCZNJHAMV-KKUMJFAQSA-N 329.441 0.231 0 3 ECAF NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCNCC3)o2)cc1 1857554103 GPYPYCBSNFFZGO-UHFFFAOYSA-N 336.373 0.034 0 1 ECAF COC1=N[C@](OC)(C(C)C)C(=O)N[C@]1(O)[C@@H](O)c1ccc(O)cc1 2356574684 IVBCBJAFOKUMAB-RCBQFDQVSA-N 338.360 0.288 0 1 ECAF CN(C)[C@@H]1CCN(c2cccc3c2S(=O)(=O)N2CC[C@@H](C2)O3)C1 96019175 ZDJFPVYCKKMCLB-OLZOCXBDSA-N 337.445 0.982 0 3 ECAF CSc1cccc(NC(=O)N[C@H]2C[C@@H]3C(=O)N(C)CC(=O)N3C2)c1 25169430 WJGMRHZXSONJMY-WCQYABFASA-N 348.428 0.972 0 1 ECAF biogenic Cn1c(=O)c2c(CC(=O)O)c(O)[nH]c2n(Cc2ccccc2)c1=O 957950242 NKUSQZFHSDDLGO-UHFFFAOYSA-N 329.312 0.409 0 1 ECAF Cn1c(NCCNCCCOc2ccccc2)cc(=O)n(C)c1=O 26983635 HEFSWNYXBXRYNF-UHFFFAOYSA-N 332.404 0.555 0 1 ECAF CCCCCN(C)[C@@H](C)CC(O)(P(=O)(O)O)P(=O)(O)O 27208190 MSRQIJBDCJGBCJ-VIFPVBQESA-N 333.258 0.889 0 1 ECAF CCS(=O)(=O)NC[C@@]1(COc2ccccc2)C[C@H](O)[C@H](O)C1 2356463945 RZKQTFOUTDREBM-FICVDOATSA-N 329.418 0.507 0 1 ECAF CN1[C@H]([C@@H]2SSC[C@@H]2O)CC[C@@H]1[C@@H]1S[S@@](=O)C[C@@H]1O 15256099 AARCFAXOSCKESH-OKOZISOCSA-N 341.545 0.714 0 1 ECAF biogenic NC(=O)CCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72141507 JXPKFGRMWSMPCM-CQSZACIVSA-N 331.328 0.309 0 1 ECAF CC[C@@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(CCOC)c2=O)N1 82208134 FXJZKQZKTBCYKD-SNVBAGLBSA-N 348.359 0.706 0 1 ECAF CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 48998495 SCSBSXRGHHOWMT-CGEWXTDFSA-N 337.380 0.038 0 1 ECAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCc1nccs1 618014681 UMLCWRNXGJKYDF-ZIBATOQPSA-N 345.428 0.967 0 1 ECAF OC[C@@H](O)[C@@H](O)c1nc2cccc(I)c2[nH]1 586893619 YEMKCGMLRHWQJB-VXNVDRBHSA-N 334.113 0.554 0 1 ECAF O=c1ccc2cc3ccoc3c(O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c2o1 14885064 HBYXUKYDTXEALZ-HMECCHRJSA-N 334.280 0.357 0 1 ECAF endogenous,in-man O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)S2)cc1/C=C/Br 6524104 WTEBTXWQAAHZCX-HIQWKFPQSA-N 335.179 0.483 0 1 ECAF Oc1c(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc2c3c1CCC[C@@H]3CCC2 64559443 VSFGREOIXJLXHL-KBWLTHARSA-N 336.384 0.966 0 1 ECAF CCn1cc(NC(=O)Cn2cc(-c3cnn4cccnc34)cn2)nn1 23214420 NHHZAIMYQYEHHY-UHFFFAOYSA-N 337.347 0.843 0 1 ECAF COc1ccc(CN(C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1OC 61936475 UGENSKKMRDPNNE-UHFFFAOYSA-N 347.371 0.521 0 3 ECAF O=P(O)(O)C(O)(c1ccc(Br)cc1)P(=O)(O)O 138399476 OQZSNMSDUQXRSQ-UHFFFAOYSA-N 346.994 0.907 0 1 ECAF O=C1CC[C@@H](C(=O)N[C@H]2CCN(c3ccc(Cl)c(F)c3)C2)NN1 618013655 ZOISOJKZDBQMBH-ZANVPECISA-N 340.786 0.957 0 1 ECAF CC(=O)N[C@@H]1[C@H](C)O[C@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@H]1O 14965664 BPWWEBGSEQVPKN-XSBNRXJRSA-N 336.388 0.318 0 1 ECAF biogenic COc1ccc2c(c1)CCN(S(=O)(=O)N[C@@H]1CCN(C#N)C1)C2 1857545362 AHARRWNUCFAGLP-CQSZACIVSA-N 336.417 0.443 0 1 ECAF O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCOCC2)CC1 1857552456 ZMUJRYQNZFFKPP-UHFFFAOYSA-N 345.399 0.918 0 1 ECAF CNC(=O)c1nnc2n1CCN(C(=O)c1cccc3c1OCCO3)C2 74376840 JLPDBFLRCWJBQW-UHFFFAOYSA-N 343.343 0.065 0 3 ECAF COC(=O)Cn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@H](C)N2 82207084 LPDVWSMCRMAAHF-JTQLQIEISA-N 338.408 0.845 0 1 ECAF CCc1cc(CC)n([C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2CC(C)C)n1 618013602 VJNWEDQXAHXLSY-OFQRWUPVSA-N 348.451 0.902 0 1 ECAF Cc1cc(N2CCN(C3CCOCC3)C[C@@H](C(=O)N(C)C)C2)ncn1 299850329 AACDTBJRUQPJFM-OAHLLOKOSA-N 347.463 0.790 0 1 ECAF O=C1C=C[C@]2(CCCC23OCCO3)N1C(=O)CCN1CCOCC1 653692101 FWPFGAMJVCRESW-INIZCTEOSA-N 336.388 0.300 0 1 ECAF CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)n1 1857541438 IAYFKSQISJTPOA-UHFFFAOYSA-N 332.428 0.838 0 1 ECAF C[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)C(O)(c1ccccc1)c1ccccc1 58503130 YKDIBSLOOWMSJH-DQEVTTJGSA-N 342.439 0.594 0 1 ECAF CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCCC3)[C@H](O)[C@@H]2O1 2356660996 PLEBRRBUQXDLJZ-GFISCPRKSA-N 326.437 0.721 0 1 ECAF CCOc1c(C(=O)O)cc(NC(=N)N)c(NC(C)=O)c1NC(=N)N 40955186 AOQPHWZOTYOJIB-UHFFFAOYSA-N 337.340 0.353 0 1 ECAF O=C(O)C[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1 95794476 FXTXQDXEBZGPOR-IHRRRGAJSA-N 328.409 0.362 0 1 ECAF CN(C)[C@H]1CCN(c2cccc3c2S(=O)(=O)N2CC[C@@H](C2)O3)C1 96019174 ZDJFPVYCKKMCLB-STQMWFEESA-N 337.445 0.982 0 3 ECAF O=C(C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1)NCCc1ccncc1 95887596 RNNHPDFMCSWFHC-VVLHAWIVSA-N 349.431 0.027 0 1 ECAF COc1cc2c(cc1OC)[C@]1(OC2=O)[C@H](O)[C@@H](O)C=C2CCN(C)[C@H]21 28975138 NDQRWOMGPUUCEK-LMWIJYBJSA-N 347.367 0.435 0 1 ECAF biogenic CC(C)(C)c1ccc2c(c1)n(O)c(NCCN1CCOCC1)n[n+]2=O 377799871 BLMZTBPSYPJMKW-UHFFFAOYSA-N 348.427 1.230 0 1 ECAF NS(=O)(=O)c1ccc(F)c(-c2nc3c(O)nc(S)nc3[nH]2)c1 587140385 FTTRLUKNBGNOGR-UHFFFAOYSA-N 341.349 0.801 0 1 ECAF CCS(=O)(=O)NCCCc1nc2ccc(S(C)(=O)=O)cc2[nH]1 586944325 SAQHSOUXGBLIBT-UHFFFAOYSA-N 345.446 0.838 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O)c1cccs1 2356286852 AMMYWHUULNJIRS-IPYPFGDCSA-N 333.413 0.791 0 1 ECAF COC(=O)C[C@H](OC)[C@@H]1O[C@H](c2ccccc2)[C@H](O)[C@H]1OC(C)=O 2356540074 LHWIBJDDRHTINZ-BTYMGIQYSA-N 338.356 0.997 0 1 ECAF CC1CCN(CC[C@@H]2CC[C@@H](O)[C@H](C(=O)N3CCOCC3)O2)CC1 2356864308 VTJIVEKOKKQLIJ-GVDBMIGSSA-N 340.464 0.876 0 1 ECAF CCN(CC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12 96092185 CIANFXLPLCMORL-NFAWXSAZSA-N 342.465 0.682 0 1 ECAF CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1 95676923 OYAPENMSDPHQGH-KKUMJFAQSA-N 338.379 0.942 0 1 ECAF CO[C@H]1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]1Cc1cnn(C)c1 96200605 VARSMZWOYGAFTR-STQMWFEESA-N 339.421 0.174 0 1 ECAF O=C(O)C[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1 95794660 FXTXQDXEBZGPOR-RDBSUJKOSA-N 328.409 0.362 0 1 ECAF COC[C@H](C)N(C)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C 618013169 CHSFRKJLYMEIBM-WFGGJUAMSA-N 334.420 0.688 0 1 ECAF O=C(NCCN1CCOCC1)c1cnn2c1nc(O)c1ccccc12 43079887 XNYOOYGDOKWZAS-UHFFFAOYSA-N 341.371 0.650 0 1 ECAF C[C@H](N[C@H]1CCC[C@H](C)[C@H]1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 41863591 IDOTVFLEYMPDBO-USZNOCQGSA-N 336.436 0.652 0 1 ECAF NCCCC[C@H](N)C1=N/C(=C/c2ccc(O)cc2)C(=O)N1CC(=O)O 199901202 WMFQEYFPYHFWRF-FYQHACEVSA-N 346.387 0.515 0 1 ECAF in-vivo CNS(=O)(=O)NCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586941593 CIAZREAOAYBLIJ-UHFFFAOYSA-N 344.706 0.531 0 1 ECAF CCCCS(=O)(=O)N[C@@H](c1nc2c(O)nc(N)nc2[nH]1)C(C)C 586933676 VXUSVRXGDQEPRS-MRVPVSSYSA-N 342.425 1.057 0 1 ECAF CN(C)S(=O)(=O)c1cccc2nc(-c3cnc(N)nc3O)[nH]c12 587253377 JZTXNGWDDSJLTP-UHFFFAOYSA-N 334.361 0.558 0 1 ECAF CCCS(=O)(=O)N1CCC(c2nc3c(O)nc(N)nc3[nH]2)CC1 586951941 CMRVLETVSBNUQJ-UHFFFAOYSA-N 340.409 0.560 0 1 ECAF CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N(C)C)CC1 39632134 GBCBGWJOYJTJOQ-UHFFFAOYSA-N 348.378 0.788 0 1 ECAF CC(C)NC(=O)N[C@@H]1C[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 25168341 DVZYNGWMFNFIPO-KFWWJZLASA-N 344.415 0.405 0 1 ECAF biogenic COc1ccc2c(c1O)[C@]13CCN[C@@H](C2)[C@@H]1[C@@H](OC)[C@@H](O)[C@@H](O)C3 101644869 MGGQYSQATPFJIW-DEVRJYCPSA-N 335.400 0.313 0 1 ECAF C[C@]1(/C=C/c2cncs2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O 27195040 MXGCFDVNRRWXED-ORTLZNSKSA-N 328.371 0.355 0 1 ECAF CO[C@H]1[C@@H](OCc2ccccc2)[C@@H]2CO[C@H](O2)[C@@H]1OS(=O)(=O)O 100995662 CLHDFXZIPQDKGI-QSLWVIQJSA-N 346.357 0.530 0 1 ECAF COc1ccc(CCc2cc(=O)c3c(o2)C[C@H](O)[C@H](O)[C@@H]3O)cc1 2356592781 KGPRDROXFMIWNI-JCGIZDLHSA-N 332.352 0.745 0 1 ECAF CCOC(=O)[C@H]1CCNC(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587401213 QTHAKWHEKNEGQU-DIFFPNOSSA-N 332.356 0.980 0 1 ECAF NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl 1857745933 OZBGWVAREHIEDY-UHFFFAOYSA-N 327.189 0.753 0 1 ECAF Cn1c(Cn2nnc(-c3ccccn3)n2)nnc1SCC(=O)O 104173463 MUAJSKWMRGYCSC-UHFFFAOYSA-N 332.349 0.089 0 1 ECAF O=C(NCCN1CCOCC1)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1 20725768 OSDFQQCGJCAZRK-INIZCTEOSA-N 349.406 0.765 0 3 ECAF C[C@H](N)C(=O)N[C@@H]1CC[C@H]2CC[C@@H](C(=O)Nc3ccccc3)N2C1=O 28458105 XZLVUDTWCKTORR-MHEUCROKSA-N 344.415 0.611 0 1 ECAF Oc1cc2c3c(c1O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCC[C@@H]3CCC2 64559439 HWOUUSHSIRVCEI-YSNKUBIASA-N 336.384 0.966 0 1 ECAF O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCc1ccncc1 95904066 LAUPKJTVJNTTLS-HRCADAONSA-N 345.399 0.299 0 1 ECAF N=C(N)NC(=O)c1cnn(-c2cccc3[nH]c(=O)[nH]c23)c1C1CC1 299853229 HZHYXPXAFCCAAU-UHFFFAOYSA-N 325.332 0.543 0 1 ECAF CS(=O)(=O)c1cccc(S(=O)(=O)c2cnc(CN)s2)c1 1857566710 VQPCJGDFBBPWOJ-UHFFFAOYSA-N 332.428 0.838 0 1 ECAF COC(=O)C=C[C@H](O)CC[C@H](C)OC(=O)C=C[C@H](O)CC[C@@H](C)O 2356719337 VEDYDEVHOOQRCN-LXTVHRRPSA-N 344.404 0.867 0 1 ECAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1ccn(C)n1 618014700 FFPNAAOLHMPXAA-PGUXBMHVSA-N 328.376 0.567 0 1 ECAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)([C@@H](O)CO)N1 587834038 QGQBEGQTLLWGMK-TXMMPKFLSA-N 334.185 0.663 0 1 ECAF C[C@@H]1C[C@@]2(O)C(=O)O[C@@H]3CCN4CC[C@H](COC(=O)[C@@]1(C)[C@H]2C)[C@H]34 2356449661 TZJVJPBTBRNXPC-UFFSCHNFSA-N 337.416 0.963 0 1 ECAF O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NC(=O)N1CCCC[C@@H]1CCO 28820212 ZNGQIWUQPGTNOB-BNDIWNMDSA-N 340.376 0.338 0 1 ECAF O=C(NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)c1cccs1 2356744393 DAGIGQSJZXRTHM-DYEKYZERSA-N 326.418 0.375 0 1 ECAF CC1CCN(CCCC(=O)NC2C=CC(S(N)(=O)=O)C=C2)CC1 49053940 LLNCKVWNUUEEMF-UHFFFAOYSA-N 341.477 0.766 0 1 ECAF CC(C)=CCn1c(OC[C@H]2CCCN2)nc2c1c(=O)n(C)c(=O)n2C 96916213 CVJWBMIJZVYAIY-GFCCVEGCSA-N 347.419 0.531 0 1 ECAF CNCC(=O)N1CCN2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]2C1 25430798 LGOINXWNULUJPJ-TZMCWYRMSA-N 330.388 0.442 0 1 ECAF biogenic COc1cc2c3c(c1)O[C@@H]([C@H](O)COP(=O)(O)O)[C@@H](C2)C3=O 587448681 LGXOUCHLPXKXKX-IGJMFERPSA-N 330.229 0.281 0 1 ECAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cn(CC(=O)O)nn1)NCC2 962920688 CLQWJIXNWVHBCC-OAHLLOKOSA-N 329.360 0.300 0 1 ECAF COC1=CC2=CC3=c4c(c5c(c(CO)c4=CCN3C)OCO5)[C@H]2C=C1 2356380029 ORPLMUIAJIHECT-ZDUSSCGKSA-N 337.375 0.865 0 1 ECAF O=C(O)c1cn2c3c([nH]c(=O)c2n1)-c1cccc(Cc2nnn[nH]2)c1C3 28760401 QDWILIOJTHGVHN-UHFFFAOYSA-N 349.310 0.396 0 1 ECAF CN1CC[C@@H]2[C@@H]1C(=O)NC[C@H](CCC(=O)Nc1ccccc1)N2C 2356807185 AJKHZFCMUPNASK-ZMSDIMECSA-N 330.432 0.908 0 1 ECAF COc1ccc(/C=c2/c(=O)[nH]/c(=C\c3ccccc3)c(=O)n2C)cc1 33968772 NTIUCMLVFKVNDG-MZGHLJKDSA-N 334.375 0.740 0 1 ECAF COC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(C)=O 8299664 QTUUEDZNLINVHU-QWRGUYRKSA-N 346.430 0.579 0 1 ECAF biogenic CN(C)CCNC(=O)[C@H]1C[C@@H]2CN(C(=O)NC3CCCC3)C[C@H]1O2 96083613 NLTMMUCHMOIIJM-QLFBSQMISA-N 338.452 0.406 0 1 ECAF Cc1ccnc(C(=O)N2C[C@H]3CN(S(C)(=O)=O)CCO[C@@H]3C2)c1 299843584 UNSZPJTZHGWEGR-GXTWGEPZSA-N 339.417 0.122 0 1 ECAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2c(O)nc(N)nc2[nH]1 587225242 OCSQXUVOQWUNKB-QMMMGPOBSA-N 328.332 0.724 0 1 ECAF CC1(C)N=C(N)N=C(N)N1c1ccc(OCC(=O)N2CCCC2)cc1 16954718 MCLXTYHLLDTPJM-UHFFFAOYSA-N 344.419 0.873 0 1 ECAF NCCS(=O)(=O)N1CCC(NC(=O)c2cc(C3CC3)on2)CC1 1857566479 AMCHZZBLDUVCGF-UHFFFAOYSA-N 342.421 0.035 0 1 ECAF CCn1nc(C)cc1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@H]1O 2356287077 CDHFZBHTUBVCLC-LCGIIJARSA-N 330.388 0.614 0 1 ECAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@@H](O)[C@H]1O 7996939 SZBULDQSDUXAPJ-RKOGSIPDSA-N 349.391 0.182 0 1 ECAF Cc1cn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O 27718172 NGGASHOTQGRVLP-RRFJBIMHSA-N 332.356 0.710 0 1 ECAF O=C(N1CCOCC1)N1CCN(c2ccc(Cl)nn2)C(=O)C1 71985061 AERBEFSOWNBAAL-UHFFFAOYSA-N 325.756 0.231 0 1 ECAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(O)nc(O)nc2[nH]1 587231597 PKYIHGWZTNXSPJ-BDAKNGLRSA-N 335.364 0.801 0 1 ECAF Nc1nc(N2CCN3CCC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585787 QEMYZPCGEHEJTN-JTQLQIEISA-N 326.364 0.646 0 1 ECAF O=S(=O)(c1ccc2c(c1)CN[C@@H](CO)C2)N1CCSCC1 13607006 QKBLBMYBVMKWON-CYBMUJFWSA-N 328.459 0.431 0 1 ECAF O=C1C[C@@H](O)Cc2ccc(O)c(c2)-c2cc(ccc2O)C[C@H](O)[C@H]1O 14856767 GFMNQABPAWAJJB-OYYNGEPBSA-N 344.363 0.905 0 1 ECAF CC1=CN(CCCC[C@H](N)C(=O)O)CN1CCCC[C@@H](N)C(=O)O 2356855189 RAIPPPZIPKYDFM-UONOGXRCSA-N 342.440 0.587 0 1 ECAF OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ccnc32)[C@H](O)[C@@H]1O 32016595 DSRMUJPYUHDISF-DNNBLBMLSA-N 348.403 0.787 0 1 ECAF CC(=O)N[C@H]1CCN(c2ncc(C)c(N[C@H]3CCSC3=O)n2)C1 82203491 HLEBTQXAOBAQMX-RYUDHWBXSA-N 335.433 0.944 0 1 ECAF Cc1cc(C)n(-c2ccc([C@H](C)NC(=O)[C@H]3CNC(=O)CN3)cc2)n1 618014127 HFTIQAICDLBNRL-XJKSGUPXSA-N 341.415 0.754 0 1 ECAF C[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 13153307 YIZYRSAPVHEIOK-UQFQIWMKSA-N 330.384 0.287 0 1 ECAF C[C@H](N[C@@H](CCc1ccccc1)C(N)=O)C(=O)N1CCC[C@H]1C(=O)O 13599939 YVLVSCYCRVAQAF-QEJZJMRPSA-N 347.415 0.527 0 1 ECAF C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2cccc(F)c12 169719824 LCHQGBZLYQDALV-SHPNPGPZSA-N 341.371 0.711 0 1 ECAF CCOC(=O)c1c(N2CCN(C)CC2)c2cccnc2n(C)c1=O 26384052 ZKUQBCMQRFPHKY-UHFFFAOYSA-N 330.388 0.862 0 1 ECAF C[C@@H]1[C@H](O)[C@H](CC(=O)O)C(=O)[C@]2(C)[C@@H]3CC(C)(C)[C@@H]3[C@H](O)[C@@]12O 2356552971 JHOUFUCDPNTHAV-ZZSZVYGQSA-N 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330.432 0.832 0 1 ECAF O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Cl)c1 13743498 FEOVRKPROCUWHY-UHFFFAOYSA-N 340.763 0.108 0 1 ECAF CCN(CCCOC)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 169322919 VPCWSAKRMYGMTG-UHFFFAOYSA-N 336.435 0.381 0 1 ECAF C[C@H]1O[C@@H](n2ccc(=NC(=O)CC(C)(C)O)nc2O)CC[C@@H]1O 1857578613 KZIVLOCYNGPYSP-GBIKHYSHSA-N 325.365 0.235 0 1 ECAF