smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3cc(Cl)c(C)n3)[C@H]2SC1 19637199 RXQNKTLBJBVSKQ-XJKSGUPXSA-N 442.881 0.537 0 50 ICAA O=C(O)[C@@H]1[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[C@H]2C=C[C@H]1O2 239235662 WLPJJOSLZYDBIW-MHWZDGSBSA-N 432.907 0.889 0 50 ICAA Cc1nsnc1C(=O)N1C[C@@H]2CN(S(=O)(=O)Cc3ccc(F)cc3)C[C@@]2(CO)C1 1772805644 NRENNMHCYVXMOX-RDTXWAMCSA-N 440.522 0.882 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)C(=O)N1 2325896437 YLOLEXBZYKFCKP-QZTJIDSGSA-N 435.436 0.873 0 50 ICAA Cn1ccc(=NC(=O)CN2C[C@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CN2CCOCC2)[nH]1 2356165233 ZCNHYECIDLXGBC-IYRWYFENSA-N 425.533 0.189 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCCC5(CNC5)C4)cccc3C2=O)C(=O)N1 2325897592 ZXVSATKYILUIOK-MRXNPFEDSA-N 426.473 0.038 0 50 ICAA NCCCCCCNC(=O)COc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1592082873 CLCAGXGZYYPIPR-AWEZNQCLSA-N 430.461 0.102 0 50 ICAA CCOC(=O)C1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)CC1 9577419 LLJXLCFWNKLXKR-GOSISDBHSA-N 430.505 0.617 0 50 ICAA COC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 19891996 LYUPNTNSIUCYHZ-GOSISDBHSA-N 443.456 0.635 0 50 ICAA O=c1cc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)[nH]c(=O)[nH]1 72153798 ITEUMPCMBTTXEE-SFHVURJKSA-N 427.505 0.574 0 50 ICAA COc1cc2ncn(CC(=O)N[C@H](C)C(=O)NCc3ccccn3)c(=O)c2cc1OC 207891593 OPQOSYDDWNLBJL-CYBMUJFWSA-N 425.445 0.630 0 50 ICAA Cc1nc(C)c(C(=O)N2CCC(=O)NCCN(c3c(C)c(C)nc4ncnn34)CC2)o1 952880611 PBCONPMXMNSKHP-UHFFFAOYSA-N 426.481 0.815 0 50 ICAA N=c1nc(-n2cccn2)cc(N2CCN([C@@H]3CCCN(C4CCOCC4)C3=O)CC2)[nH]1 1875264990 FRCMLQQOONSZBR-QGZVFWFLSA-N 426.525 0.367 0 50 ICAA COc1ccc(CN2CCc3nnc(CNC(=O)[C@@H]4CCC(=O)N4)n3CC2)c(C)c1C 14980513 PKSZBHZXRLHIBP-KRWDZBQOSA-N 426.521 0.857 0 50 ICAA Cc1cccc(Cn2c(NCCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 19944094 UVYLZAQSCMTDHO-UHFFFAOYSA-N 426.521 0.925 0 50 ICAA NS(=O)(=O)c1ccc(CNC(=O)CC[C@H]2NC(=O)N(Cc3ccccc3)C2=O)cc1 223235833 PWKNPLSMELLMEQ-QGZVFWFLSA-N 430.486 0.851 0 50 ICAA Cc1nsnc1C(=O)N1C[C@H]2CN(S(=O)(=O)Cc3ccc(F)cc3)C[C@]2(CO)C1 1772805643 NRENNMHCYVXMOX-KSSFIOAISA-N 440.522 0.882 0 50 ICAA CN(CCNC(=O)CN(C)C(=O)c1cccs1)C(=O)CN1C(=O)Cc2ccccc21 1875334694 ZRFBGGCEFMOFQX-UHFFFAOYSA-N 428.514 0.984 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)Nc4cccc5c4CNC5=O)cccc3C2=O)C(=O)N1 2325897224 RIGTXXZYNJHRJQ-QGZVFWFLSA-N 448.435 0.709 0 50 ICAA O=C(NCc1nc(C(F)(F)F)n[nH]1)[C@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1 481907504 BBQITYSTPLYNIJ-GFCCVEGCSA-N 437.382 0.990 0 50 ICAA O=C(Cn1c(=O)oc2ccccc21)N1CC[C@H](n2cc(CNC3CCNCC3)nn2)C1 1875315191 KVUAGNKCDQCXGP-KRWDZBQOSA-N 425.493 0.501 0 50 ICAA O=C(NCCO)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ncnc3[nH]ccc13)C2 2100545034 OGPDACJHCCGSQO-DRSNIGMVSA-N 428.537 0.764 0 50 ICAA Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 19799561 UNABQQOHMUNDBQ-UHFFFAOYSA-N 431.522 0.569 0 50 ICAA Cc1cc(CC(=O)N2CCCNC(=O)c3ncccc3OCCNC(=O)CCC2)on1 1857690669 KMMAIZDHBSEVNE-UHFFFAOYSA-N 429.477 0.858 0 50 ICAA C[C@@H](O)CN1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@H](C)C1 170601552 MXPDMAFRAZGIJM-ZIAGYGMSSA-N 427.343 0.891 0 50 ICAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCC(N)=O)CC4)c3CO2)cc1 263616739 KHHRSZRKCAPRKO-SFHVURJKSA-N 441.488 0.617 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCCC[C@@H]4C(=O)O)cccc3C2=O)C(=O)N1 2325896755 GBUTUDPHEJQKSN-HUUCEWRRSA-N 429.429 0.292 0 50 ICAA Cc1nc(CN2CCN(C(=O)CCCn3nnnc3CN3CCOCC3)CC2)cs1 20539823 HSXBBJACHGSJSZ-UHFFFAOYSA-N 434.570 0.395 0 50 ICAA O=C(C1CCOCC1)N1C[C@@H]2CN(S(=O)(=O)c3ccc(F)c(F)c3)C[C@@]2(CO)C1 1772810132 HXFNPDDHLIWJKR-AUUYWEPGSA-N 430.473 0.833 0 50 ICAA CNS(=O)(=O)c1ccccc1CNC(=O)NCCNS(=O)(=O)c1ccccc1 2325722203 VIZLZGIZLWBPIK-UHFFFAOYSA-N 426.520 0.372 0 50 ICAA O=C1CC[C@H](N2Cc3c(NCC(=O)Nc4cnn5cccnc45)cccc3C2=O)C(=O)N1 2325897151 PPKYGQBUJHYAED-INIZCTEOSA-N 433.428 0.541 0 50 ICAA O=C1CO[C@@H]2CCN(C(=O)CCNS(=O)(=O)c3ccccc3Br)C[C@@H]2N1 225488987 ODMUBMVRFSQQDX-QWHCGFSZSA-N 446.323 0.233 0 50 ICAA COCCO[C@@H]1CCN(C(=O)C(=O)NCc2cccc(C(=O)NC[C@H]3CCCO3)c2)C1 1776002225 NSIPBRJKRGWTSP-RTBURBONSA-N 433.505 0.476 0 50 ICAA CC(C)(C)[C@@H](NC(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325896688 DNUXEJWWYYDOKI-WBMJQRKESA-N 444.444 0.115 0 50 ICAA Cn1c(=O)c2c(nc(N3CCN(c4ncccn4)CC3)n2Cc2ccccc2)n(C)c1=O 8775163 LPWXZHXXEHYOHZ-UHFFFAOYSA-N 432.488 0.599 0 50 ICAA O=C(CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCN1CCOCC1 206231808 RHHUOUDVZQMWIW-LJQANCHMSA-N 427.505 0.859 0 50 ICAA Cc1cnc(CNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCN(C(=O)CO)C3)cn1 2100540536 KXGJIBFWNGXAHT-ZWCUEREDSA-N 431.537 0.113 0 50 ICAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCN(C(C)=O)CC2)cc(OC)c1 12459082 AAZFJAJBGRAENY-FQEVSTJZSA-N 432.521 0.475 0 50 ICAA CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H]2[C@@H](C(=O)OCC)C(=O)[C@H](C(=O)OCC)[C@@H]12 101921134 VJQBZKAWMOEZKO-LEZGYBIHSA-N 426.418 0.101 0 50 ICAA CO[C@@]1(C(=O)N(CCN2CCCCC2)CCN(C)C(=O)[C@@]2(OC)CCOC2)CCOC1 408517668 LYWCGANCHLRVQN-YADHBBJMSA-N 441.569 0.370 0 50 ICAA CS(=O)(=O)C[C@@H](O)CNc1ccc(S(=O)(=O)NC2CCOCC2)c(Cl)c1 1875350715 YGMDDXSOQPNJGO-ZDUSSCGKSA-N 426.944 0.615 0 50 ICAA O=c1c2cc3c(=O)n(CCCn4ccnc4)c(=O)c3cc2c(=O)n1CCCn1ccnc1 1144598 PXNADUDXUQLPJY-UHFFFAOYSA-N 432.440 0.486 0 50 ICAA CC(C)NC(=O)CN1CCN(C(=O)[C@H](c2cnn(C)c2)N(C)C(=O)OC(C)(C)C)CC1 225412515 NTGJZVXRPCMXCF-SFHVURJKSA-N 436.557 0.997 0 50 ICAA C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1=O 252457369 CXDPYMZQEYGZLJ-OWCLPIDISA-N 426.539 0.118 0 50 ICAA COCCn1cnnc1CN(C)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 952990488 UKQHTEHPWQJJDN-MRXNPFEDSA-N 425.486 0.875 0 50 ICAA O=C(CCn1nnnc1CN1CCOCC1)N1CCN(c2nc3ccccc3s2)CC1 19839428 KLNCEAPZFVTOMR-UHFFFAOYSA-N 442.549 0.854 0 50 ICAA CCN1CCN(C[C@@H](O)COc2ccc(CN3CCN(C(C)=O)CC3)cc2OC)CC1 20208458 CTQQCHLATHLXMP-OAQYLSRUSA-N 434.581 0.737 0 50 ICAA O=C(NCCc1ccccn1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 253407791 KXEAWAFCZCXPGD-UHFFFAOYSA-N 432.502 0.078 0 50 ICAA O=S1(=O)CC[C@@H](n2nc(-c3cncc(Br)c3)nc2CCn2cnnn2)C1 1875341180 JTTGVHOMZJIUHB-GFCCVEGCSA-N 439.299 0.691 0 50 ICAA CN(C(=O)CN1C(=O)CNC1=O)C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2c(c1)CCO2 1875359580 JVQPKGUGVVQRAV-SJPCQFCGSA-N 426.473 0.767 0 50 ICAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(OC)c(OC)c1)c(=O)n2C 12445482 IPEQVNYQEZNHDX-UHFFFAOYSA-N 442.428 0.846 0 50 ICAA COc1cccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1 77136063 JRKYMWXLMHRSQQ-UHFFFAOYSA-N 432.550 0.748 0 50 ICAA CCn1ncnc1CN1C[C@@H]2CN(S(=O)(=O)c3ccc(F)c(F)c3)C[C@]2(CO)C1 1772819717 QVXYIHONIWQDEM-ACJLOTCBSA-N 427.477 0.691 0 50 ICAA CCOc1ccc2nc(N3C[C@@H](C(=O)NCCNS(C)(=O)=O)CC3=O)sc2c1 1857729460 BUAMCTZZOJKIFD-NSHDSACASA-N 426.520 0.713 0 50 ICAA CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC[C@H]3C(=O)NC[C@@H]32)c1 170610488 TUIFBISUSSBDFJ-QAPCUYQASA-N 436.534 0.124 0 50 ICAA O=C(N=c1ccn(-c2ccccn2)[nH]1)C(=O)NCCN=c1ccc(-c2ccccc2)n[nH]1 1875352890 FCYGEZHWQAPKAH-UHFFFAOYSA-N 428.456 0.735 0 50 ICAA C=CC(=O)N1CCC(C(=O)NCc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325886780 IWIGCUQMQQVWTG-SFHVURJKSA-N 438.484 0.488 0 50 ICAA CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Br)cc1 20219898 LYKSVHMHWIHMFI-UHFFFAOYSA-N 434.356 0.908 0 50 ICAA COC(=O)[C@@H]1Oc2cc(ccc2OC)C(=O)N[C@@H](C(C)C)CN(C(C)=O)CC(=O)N[C@H]1C 2356163319 YBLXPBFUKPNMGV-GQWAEJPESA-N 449.504 0.737 0 50 ICAA CCCC[C@H](C(=O)N1CCCN(c2ncnc3[nH]cnc23)CC1)N1CCCS1(=O)=O 1875255154 OKJDATBLQWWUSP-OAHLLOKOSA-N 435.554 0.986 0 50 ICAA CCN(CC)C(=O)Cn1cc(C(=O)N2CCN(Cc3ccc(OC)cc3)C(=O)C2)nn1 12430797 ADOGSECKEJPGMQ-UHFFFAOYSA-N 428.493 0.640 0 50 ICAA O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)cc(O)c21 45789238 DFIUUCDSSKATFP-CGXGPNJMSA-N 448.380 0.075 0 50 ICAA endogenous,in-man COCCCn1cnnc1CNS(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1 824396945 VWFCQGRXSHBVSE-UHFFFAOYSA-N 432.528 0.011 0 50 ICAA O=C(Cn1nc2ccccn2c1=O)N[C@H]1CC[C@H]2CCN(c3nc(O)c4c[nH]nc4n3)[C@H]1C2 1875360224 BUOUKRUENNZMAO-QEJZJMRPSA-N 449.475 0.432 0 50 ICAA COc1cc(CN2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@@H](O)CN(C)C(C)C 19536682 OUBVKLXNCILRNR-FQEVSTJZSA-N 436.597 0.981 0 50 ICAA CN1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(C)C(=O)[C@H]4[C@H](c4ccccc4)N3[C@@H]2C1=O 170620842 HXVRQUWNLUVFFZ-KYRVCDIISA-N 430.464 0.982 0 50 ICAA O=C1CC[C@@H](CN(Cc2ccccn2)C(=O)Cc2nc3nc4c(c(=O)n3[nH]2)CCCC4)N1 1506414608 GQKPEOGPOCHHRF-HNNXBMFYSA-N 435.488 0.541 0 50 ICAA O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 2883367 SVPVHLRTPFJUHP-UHFFFAOYSA-N 425.532 0.723 0 50 ICAA O=C(Cn1nnnc1CN1CCOCC1)N1CCN([C@@H]2CCc3ccccc3C2)CC1 20294948 JCEWGCARDFHPPF-HXUWFJFHSA-N 425.537 0.207 0 50 ICAA Cc1ccc(OC[C@@H](O)Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)cc1C 170624390 GQRDJVLVTQPPDO-GJZGRUSLSA-N 431.493 0.283 0 50 ICAA Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n(CC(=O)Nc2ccc(C(C)(C)C)cc2)c1=O 222029958 YXRDFUKRYPQRFW-LMMKCTJWSA-N 431.489 0.895 0 50 ICAA O=C1CCCNCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(ccn2)NCCN1 1857713800 OHGHPFDDXIXKMN-FQEVSTJZSA-N 438.532 0.450 0 50 ICAA Cc1nnc(COCC(=O)N2CCC[C@@H](C)[C@@H]2CNC(=O)c2ccc(N)c(N)n2)s1 1875362558 JVVJYSCXLKZEGB-ABAIWWIYSA-N 433.538 0.980 0 50 ICAA Cn1cnc([C@@H](CNC(=O)C(=O)NC[C@H](c2cn(C)cn2)N2CCCC2)N2CCCC2)c1 2325816927 SRVNBIOEEKZSFR-WOJBJXKFSA-N 442.568 0.360 0 50 ICAA CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 19818648 QSRBJBZERNMCMB-INIZCTEOSA-N 441.454 0.608 0 50 ICAA CO[C@]1(C(=O)N(C)CCN(CCN2CCCCC2)C(=O)[C@@]2(OC)CCOC2)CCOC1 408517666 LYWCGANCHLRVQN-FGZHOGPDSA-N 441.569 0.370 0 50 ICAA CC(C)NC(=O)C(=O)NCCN1CCN(C(=O)c2cccc(Br)c2)CC1 19831293 MWOCKOMOZAZERJ-UHFFFAOYSA-N 425.327 0.848 0 50 ICAA O=C(N[C@H]1CC(=O)N(C2CC2)C1)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 429440271 HIRARWWUMBYRRT-CVEARBPZSA-N 429.525 0.345 0 50 ICAA Cc1cnn(C[C@@H](C)NCC(=O)N2CCN(C(=O)CN[C@H](C)Cn3cc(C)cn3)CC2)c1 2325747845 RBLOLMPLIVZQFS-WOJBJXKFSA-N 444.584 0.024 0 50 ICAA C[C@H]1CN(CCN(C)C(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)C[C@@H](C)O1 2325896063 PZGJMVUALLTDRG-ZRGWGRIASA-N 442.516 0.629 0 50 ICAA COC(=O)c1cn(CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc2c(=O)[nH]nc1-2 263586238 RPOBBINXCYSIAH-KGLIPLIRSA-N 437.456 0.661 0 50 ICAA biogenic CC[C@H](C(=O)N=c1cc(C)o[nH]1)N1CCN([C@H](CC)C(=O)N=c2cc(C)o[nH]2)CC(O)C1 2325720611 LCSAKTFJUFRMQX-IAGOWNOFSA-N 448.524 0.236 0 50 ICAA O=C(NCC(O)CNC(=O)c1ncn(-c2ccccc2)n1)c1ncn(-c2ccccc2)n1 2325735400 CEWGJZZVMQTMLL-UHFFFAOYSA-N 432.444 0.369 0 50 ICAA O=C1CC[C@H](N2Cc3cc(NS(=O)(=O)c4cnc5ccccn45)ccc3C2=O)C(=O)N1 2325897285 TWAWQCBKEIQMSC-HNNXBMFYSA-N 439.453 0.896 0 50 ICAA COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1 238747844 KEEWIHDTSNESJZ-ZJHVPRRPSA-N 448.424 0.286 0 50 ICAA biogenic,in-vitro COC1(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)CCNCC1 1857736096 KIYLGJZLQRWFKU-UHFFFAOYSA-N 431.537 0.594 0 50 ICAA O=C1CC[C@@H](N2Cc3c(C(=O)N[C@H](Cc4ccncc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897140 PJHVCVMDRQEVNC-IAGOWNOFSA-N 436.424 0.268 0 50 ICAA CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)CC1 16626522 LOOBKLXLSHMVQW-QGZVFWFLSA-N 431.493 0.116 0 50 ICAA CN(C[C@H](O)CF)c1ccc(S(=O)(=O)N[C@@H]2CC23CCCC3)cc1S(N)(=O)=O 2325823555 WYQODUQACOOVFO-MLGOLLRUSA-N 435.543 0.712 0 50 ICAA Cc1ccccc1OC[C@H](O)Cn1c(S[C@H](C)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 2274651 RWSAQADRSHAMDF-VXGBXAGGSA-N 434.474 0.737 0 50 ICAA NC(=O)CNC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(Cc1cccc(O)c1)C2 1857710979 FNHIQFYGBQQZPX-SELNLUPBSA-N 430.549 0.687 0 50 ICAA Cc1nn(C)cc1S(=O)(=O)N1C[C@@H](C)N(S(=O)(=O)c2cn(C)nc2C)C[C@@H]1C 17097071 HOBJHEDKKSKXIL-TXEJJXNPSA-N 430.556 0.243 0 50 ICAA O=C(CCn1nnnc1CN1CCOCC1)NC[C@H](c1ccc(F)cc1)N1CCCC1 19221328 LHDSWWYRZJDYPD-LJQANCHMSA-N 431.516 0.988 0 50 ICAA CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(CCN2CCOCC2)C1=S 19809512 RVXMVGUSZQVZOK-QGZVFWFLSA-N 448.545 0.952 0 50 ICAA CC(=O)N[C@@H]1[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@H](O)[C@H]1O 110994102 SUWPNTKTZYIFQT-NFWSPEMXSA-N 449.685 0.906 0 50 ICAA Cn1c(O)nnc1CCNC(=O)[C@H]1CC(=O)N(c2nnc(Cc3ccccc3)s2)C1 1857737619 VRGJPWLAWSKSLG-ZDUSSCGKSA-N 427.490 0.675 0 50 ICAA Nc1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 8577218 OVBPIULPVIDEAO-LBPRGKRZSA-N 441.404 0.368 0 50 ICAA endogenous,fda COc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)cc1OC 12387042 XGCPPQCXLQLTCK-KRWDZBQOSA-N 444.532 0.880 0 50 ICAA C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O 15657732 SOSLMHZOJATCCP-AEIZVZFYSA-N 432.381 0.783 0 50 ICAA biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)C2C1[C@H](C(=O)OCC)C(=O)[C@@H]2C(=O)OCC 39948166 VJQBZKAWMOEZKO-CWLJSIFISA-N 426.418 0.101 0 50 ICAA COCCN1CCN(C(=O)C[C@@H]2C(=O)NCCN2C/C=C/c2ccccc2OC)CC1 15061639 YVRKDKOCIQDVEL-ZEZYUPADSA-N 430.549 0.690 0 50 ICAA COCCCn1cnnc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 824396201 AQEAQPYSSASVRE-MRXNPFEDSA-N 425.486 0.923 0 50 ICAA O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1 8935256 CASUHSYWKAPYDI-UHFFFAOYSA-N 438.440 0.738 0 50 ICAA COC(=O)[C@@H](Cc1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1)C1CC1 1875355518 MCISNWHPFLVSHI-ROUUACIJSA-N 437.456 0.770 0 50 ICAA NC(=O)c1cccc(C(=O)N2CC3(CC3)C[C@H]2CNC(=O)[C@H]2CNC(=O)c3ccccc32)n1 1875360359 GJVNMNSTUDPYOR-YOEHRIQHSA-N 447.495 0.819 0 50 ICAA Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O 19289327 UIIIXYTVEJGURP-UHFFFAOYSA-N 432.912 0.250 0 50 ICAA COCCN1CCN(c2cc(N3CCN(CCOC)[C@H](C)C3)nc3ncnn23)C[C@@H]1C 241135402 JPBRSGPAYPOPQV-MSOLQXFVSA-N 432.573 0.438 0 50 ICAA C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1CCC2(CC1)NC(=O)NC2=O 498002041 KRDHXQMOAXCMDV-FQEVSTJZSA-N 425.445 0.186 0 50 ICAA O=C1CC[C@@H](N2Cc3c(C(=O)NC[C@H]4Cc5ccccc5CN4)cccc3C2=O)C(=O)N1 2325895851 LBEPLTVGMONRNM-OXQOHEQNSA-N 432.480 0.892 0 50 ICAA O=C(Cn1c(=O)n(-c2ccccc2)c(=O)n1CC(=O)N1CCCCC1)N1CCCCC1 1102279 LBQCUXUTTHIVQP-UHFFFAOYSA-N 427.505 0.826 0 50 ICAA Cc1c2ccc(=O)c(C)c-2oc(O)c1CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 334159220 MAMOLTPJAMTBNE-OAHLLOKOSA-N 434.514 0.941 0 50 ICAA O=C(NCc1nc(C(F)(F)F)n[nH]1)[C@@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1 481907505 BBQITYSTPLYNIJ-LBPRGKRZSA-N 437.382 0.990 0 50 ICAA CN1C(=O)CCCN(Cc2cnn(C)c2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875241549 BKWPBYXVGHIJHK-QGZVFWFLSA-N 427.553 0.885 0 50 ICAA Cc1ccccc1OC[C@@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C 5356506 HDTFOVNDAVOWAY-HNNXBMFYSA-N 430.509 0.156 0 50 ICAA CC1(C)CC(=O)NC[C@H]1C(=O)N1CCC[C@H]2CN(C(=O)c3ccc4nnc(O)n4c3)C[C@H]21 1875361634 XLZJEPQMIOOQJX-CWRNSKLLSA-N 440.504 0.660 0 50 ICAA CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N2CCO[C@@H](C(=O)C3CC3)C2)cc1 225830442 WRLYCRCVTMPRRM-QGZVFWFLSA-N 431.532 0.869 0 50 ICAA COCc1nn(C)cc1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1csc(-c2nc[nH]n2)n1 2325827942 UXIYNIUHHIBTGF-QWRGUYRKSA-N 428.478 0.547 0 50 ICAA Cc1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2C[C@H](O)C[C@H]2C(N)=O)c(C)cc1Cl 247913046 LRFYSQDZWFMACL-YUELXQCFSA-N 429.926 0.557 0 50 ICAA COCCN1CCN(c2cc(N3CCN(CCOC)[C@@H](C)C3)n3ncnc3n2)C[C@@H]1C 221922649 JPBRSGPAYPOPQV-ROUUACIJSA-N 432.573 0.438 0 50 ICAA Cc1nn[nH]c1Cn1cc(CO[C@H](C)C(=O)N[C@](C)(CC(=O)O)c2ccncc2)nn1 1875354112 RGALBFFQGWAGRT-BFUOFWGJSA-N 428.453 0.559 0 50 ICAA O=C1C[C@H]2CCCCN2CCCCN(C(=O)COc2ccc3nncn3n2)CCCN1 2100532895 JCQKJNJSLPAHMY-QGZVFWFLSA-N 429.525 0.876 0 50 ICAA CCOc1ccc(CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OCC 719745 PMJBQXCZSCCBPB-UHFFFAOYSA-N 429.477 0.590 0 50 ICAA biogenic CN1CCO[C@@H]2CN(C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)C[C@@H]21 471966472 WAKNELSWSDGYDJ-RBUKOAKNSA-N 438.550 0.073 0 50 ICAA C[C@H](CN1CCOCC1)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C(N)=O)CC1 1761435425 WMCZLCVFXGPVIN-MRXNPFEDSA-N 433.557 0.184 0 50 ICAA Cc1onc(C(=O)N2CCO[C@@H](CN3CCCN(C)CC3)[C@@H]2c2cnn(C)c2)c1CO 1875243210 WLMXSBGWVWJKOR-ICSRJNTNSA-N 432.525 0.429 0 50 ICAA CN(CC(=O)NC[C@](C)(NC(=O)C[C@]1(C)CCS(=O)(=O)N1)C1CC1)c1ccccc1 1875344207 HDJHKULIFYXBEM-SFTDATJTSA-N 436.578 0.996 0 50 ICAA CS(=O)(=O)CC(=O)N=S1(=O)CCC2(CC1)C[C@H](NC(=O)c1cncs1)CCO2 2332238225 HEXNQYGRLLMNAL-LZHUBWCRSA-N 449.576 0.624 0 50 ICAA Cc1nc(=NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)s[nH]1 2325896605 AZABIOQRDJZGLU-AWEZNQCLSA-N 442.501 0.974 0 50 ICAA C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1=O 252457370 CXDPYMZQEYGZLJ-PMPSAXMXSA-N 426.539 0.118 0 50 ICAA C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@@H](O)[C@H]1O 255966822 CIAXXTSXVCLEJK-RMEZVKLSSA-N 448.380 0.489 0 50 ICAA biogenic CC1(C)O[C@@H]2O[C@H](C(=O)NCCC(=O)Nc3nccs3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 239386703 QBKNZJCSBINFFI-VVSAWPALSA-N 427.479 0.984 0 50 ICAA COc1c(C)cc([C@@H](C(=O)O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1C 1506424441 KCIAOYHVXOCBNG-KRWDZBQOSA-N 427.523 0.632 0 50 ICAA Nc1c(C(=O)N2CC3(C2)SCC[C@@H]3NC(=O)[C@@H]2CNC(=O)N2)ccc(Cl)c1F 2325850557 BGLXDVMAISWDHQ-QWRGUYRKSA-N 427.889 0.559 0 50 ICAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cn(C)nc3C(=O)NC)C2)c(C)n1 8782620 OAXVDHLZDNXZBT-CYBMUJFWSA-N 437.526 0.344 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Cl)c(C)nn3C)[C@@H]2SC1 9201621 LJSRYNMAEYOESR-BMIGLBTASA-N 428.854 0.297 0 50 ICAA O=C(CCc1ccccc1)[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCOCC2)C1 23129285 SDFHPHLNCHDPPN-IBGZPJMESA-N 426.521 0.946 0 50 ICAA Cc1nc2[nH][nH]cc-2c(=NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)n1 2325895737 IEKHHIFKEUXNPL-INIZCTEOSA-N 447.455 0.481 0 50 ICAA Cc1nnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1 2204007 DPNGBYWOUWYEBH-UHFFFAOYSA-N 436.567 0.138 0 50 ICAA Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NC[C@H](C(=O)N1CCOCC1)c1ccccc1 1875254010 DXVMHSBRYVFZGC-INIZCTEOSA-N 435.502 0.916 0 50 ICAA COc1ccc(O)cc1C(=O)N1C[C@H](NC(=O)CSCC(N)=O)CC12CCOCC2 1875346828 CJBFZHKRHAEVIQ-CYBMUJFWSA-N 437.518 0.499 0 50 ICAA CC(=O)N[C@@H](C(=O)NCc1nc2c(s1)CCN(C(=O)[C@H]1CCCC(=O)N1)C2)C(C)(C)C 2325823876 GZOGLOHNPNOCBR-ACJLOTCBSA-N 449.577 0.864 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCNCC45CCC5)cccc3C2=O)C(=O)N1 2325897581 ZMWGQHYXKHYAGB-INIZCTEOSA-N 426.473 0.181 0 50 ICAA COCC(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875240506 VRTXFFBXXKXFKU-PRCFCKQXSA-N 426.517 0.708 0 50 ICAA COC[C@@H]1CN(c2nc(OCC(F)(F)F)nc(N3CCO[C@@H](COC)C3)n2)CCO1 2325748385 NMGORORKCZYRTD-BETUJISGSA-N 437.419 0.516 0 50 ICAA CC(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nc1 2325896328 WMHBILJSGYBBEC-GOSISDBHSA-N 435.440 0.731 0 50 ICAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCN2CCOCC2)c1OC 19300241 ILTYJNZKPFWHRM-SFHVURJKSA-N 434.537 0.185 0 50 ICAA CC(C)(C)[C@H](NC(=O)CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325896685 DNUXEJWWYYDOKI-BLLLJJGKSA-N 444.444 0.115 0 50 ICAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)Cc2cscn2)CC1=O 14534830 JPJCINZGBGLLGM-KRWDZBQOSA-N 432.502 0.900 0 50 ICAA Cc1cccnc1N1CCN(C(=O)[C@@H]2CCC(=O)N(CCCN3CCOCC3)C2)CC1 67649135 JEKONKATNIYTJP-HXUWFJFHSA-N 429.565 1.000 0 50 ICAA CC(=O)OC[C@H]1O[C@H](F)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 71774795 YRVBOYANNCZRHU-SFFUCWETSA-N 437.376 0.772 0 50 ICAA O=S(=O)(c1ccccc1S(=O)(=O)N1CCO[C@H](Cn2ccnn2)C1)N1CCCC1 1464295273 PVVLEAXLUFSDOM-OAHLLOKOSA-N 441.535 0.152 0 50 ICAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(Cc3nccn3C)CC2)c1 19229535 PKZYHMCKTVMJIW-FQEVSTJZSA-N 440.548 0.464 0 50 ICAA COc1ccccc1N1CCn2c1nc1c2c(=O)n(CCN2CCOCC2)c(=O)n1C 20504031 TWYXHPMVXWRJSL-UHFFFAOYSA-N 426.477 0.389 0 50 ICAA O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)N1C[C@]23CCC[C@@]2(C1)C(=O)NC3=O 1875322571 XDBDUIHAJGTXTH-OYRHEFFESA-N 445.497 0.521 0 50 ICAA COc1ccc(COCC(=O)N[C@@H]2CCN(C(=O)c3nnn(C)c3C(F)(F)F)C2)cn1 2325828712 PCRHNWOXUFRGKL-GFCCVEGCSA-N 442.398 0.785 0 50 ICAA Cc1nn(CC(=O)N2CCC([S@](C)(=O)=NC(=O)C[C@@H]3CC(C)(C)CO3)CC2)c(=O)o1 2332239057 UTSODWIYAVGRGA-WYIRRWHOSA-N 442.538 0.965 0 50 ICAA O=C(CCn1nnnc1CN1CCOCC1)N1CCN(CCOc2ccccc2)CC1 20776416 WXWGFGLWHXQQBL-UHFFFAOYSA-N 429.525 0.119 0 50 ICAA CC(C)CN1CC(=O)N(C)[C@H]2CCc3c(c(nn3C)C(=O)NCCNCCCC1=O)C2 1857725105 WQUAUFQHRGTFIZ-INIZCTEOSA-N 432.569 0.334 0 50 ICAA CC(C)(C)[C@@H]1CN(C(=O)C(=O)N2CCC[C@H](c3cc(N4CCNCC4)n[nH]3)C2)CCO1 2325828671 NXNPGXZIVWCUAF-WMZOPIPTSA-N 432.569 0.799 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCN(C(C)=O)CC2)cc1OC 11933127 IGMZFXDYXJGROD-SFHVURJKSA-N 432.521 0.475 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(S)n2C[C@@H](O)COc1ccc(Br)cc1 100684573 HDPFVOWCXUJQOM-SECBINFHSA-N 427.280 0.914 0 50 ICAA CC(=O)N[C@@H]1[C@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)O[C@H](CO)[C@@H](O)[C@@H]1O 242495546 GJFJDKFSKAEJGX-YIDVYQOGSA-N 449.685 0.906 0 50 ICAA CC1(C)O[C@@H]2O[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 242547630 KOGJTKKRHBGYHM-SRTKAIALSA-N 428.463 0.669 0 50 ICAA C[C@@H](OC(=O)Cn1c(=O)nc(O)c2ccccc21)C(=O)N1CCN(c2ncccn2)CC1 857842805 GEONLCHRTCPPKA-CQSZACIVSA-N 438.444 0.173 0 50 ICAA Cn1cc(C(=O)COC(=O)[C@H]2C[C@@H](O)CN2C(=O)c2ccc3c(c2)CCC3)cc1C(N)=O 1875252627 DLAPSJJEMJLTGR-IEBWSBKVSA-N 439.468 0.614 0 50 ICAA O=C1C[C@@H](CC(=O)N2Cc3ccccc3C[C@@H]2CNC(=O)c2cccc3nncn23)C(=O)N1 1875359700 MZDIQXCBLYBLSW-DLBZAZTESA-N 446.467 0.465 0 50 ICAA NS(=O)(=O)c1ccc(CNC(=O)C[C@H]2NC(=O)N(CCc3ccccc3)C2=O)cc1 223221051 FHZAIGBSTMUIFZ-QGZVFWFLSA-N 430.486 0.503 0 50 ICAA CN1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(C)C(=O)[C@H]4[C@@H](c4ccccc4)N3[C@H]2C1=O 238900196 HXVRQUWNLUVFFZ-VTYCOLDWSA-N 430.464 0.982 0 50 ICAA O=C(N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1cc2ncc(CCO)cn2n1 828773608 FBSWKJAJIOIZHF-IGSLEHJCSA-N 432.528 0.562 0 50 ICAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc3sc4c(c3c2)CCNC4=O)C[C@@H]1O 1529158346 ACMVMNKDYUAIQA-WFASDCNBSA-N 437.543 0.512 0 50 ICAA O=C(N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1)C1(CO)CCOCC1 1940196383 HEOCCYVWCZOADG-UHFFFAOYSA-N 432.521 0.614 0 50 ICAA COC(=O)c1cn(Cc2nc(CS(=O)(=O)c3ccccc3)no2)cc2c(=O)[nH]nc1-2 263587108 CECDCAWLYIUQII-UHFFFAOYSA-N 429.414 0.868 0 50 ICAA Cn1cc(N2CC[C@H](NC(=O)N3C[C@@H](C[C@H]4COCC(=O)N4)c4ccccc43)C2=O)cn1 497593070 WRVVZXFONJZTOB-VKJFTORMSA-N 438.488 0.744 0 50 ICAA Cn1c(=O)c2c(nc3n2CC(c2ccc(Br)cc2)=NN3CCO)n(C)c1=O 8439872 BLYUYYBTKRIPNG-UHFFFAOYSA-N 433.266 0.413 0 50 ICAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)CC[C@@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 12185985 HDTQJDSDLYSMOT-HTAPYJJXSA-N 449.479 0.696 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@H](O)COc1ccc(Cl)cc1 828754 UKBNRGPOWUUMPH-ZDUSSCGKSA-N 435.868 0.353 0 50 ICAA CN(CCN1CCOCC1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl 20449863 HWZXPKBUXIBRGP-GOSISDBHSA-N 426.920 0.960 0 50 ICAA CCNC(=O)c1cccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCOCC2)c1 1765628355 WLRWGFDSBWWOHI-QGZVFWFLSA-N 433.534 0.815 0 50 ICAA O=C1CC[C@H](N2Cc3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)C(=O)N1 2325896438 YLOLEXBZYKFCKP-ROUUACIJSA-N 435.436 0.873 0 50 ICAA CC1=NN(C)C(=O)[C@@H]1CC(=O)N(CCNC(=O)c1ccc(C(N)=O)o1)Cc1ccccc1 1875321925 AXRDUOBJOFZUHH-MRXNPFEDSA-N 439.472 0.991 0 50 ICAA O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCO[C@@H](CCO)C1 1875341852 KWAZHVAGXMABFG-SFHVURJKSA-N 427.523 0.141 0 50 ICAA CC(C)(C)n1nnc(CC(=O)Nc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)n1 2325896478 ZXHGMMNPCVKPKF-AWEZNQCLSA-N 425.449 0.370 0 50 ICAA COc1ccc(Cl)c(Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 9243644 ZEZCJMUTWVFNHP-UHFFFAOYSA-N 432.912 0.896 0 50 ICAA COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCN2CCOCC2)C1 13580904 XWXGOVPUTXPSIZ-OAHLLOKOSA-N 429.514 0.683 0 50 ICAA CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC[C@H]3C(=O)NC[C@H]32)c1 170610490 TUIFBISUSSBDFJ-CRAIPNDOSA-N 436.534 0.124 0 50 ICAA Cn1cc(C(=O)NCC2CCN(C(=O)c3ccc([C@]4(C)NC(=O)NC4=O)cc3)CC2)cn1 478270660 RTOUVDCLKGVHAF-QFIPXVFZSA-N 438.488 0.757 0 50 ICAA CN1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)c2cccn(C4CC4)c2=O)CC3)CC1 1775997478 KQFIAFGFFSPQGG-MRXNPFEDSA-N 438.532 0.760 0 50 ICAA COC(=O)c1ccc(N2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 6172793 LCQGYLNDPZADMN-KRWDZBQOSA-N 431.470 0.585 0 50 ICAA N[C@@H]1c2ccccc2C[C@H]1NC(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325897184 QMWPRPSQLBXRQY-KGVIQGDOSA-N 448.479 0.567 0 50 ICAA CCOC(=O)c1ccc(N2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 855229 PAZZQJRWMALTAX-SFHVURJKSA-N 445.497 0.975 0 50 ICAA CN(CCOC(C)(C)C)S(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325899017 JJGSMTDYFVDCIH-HNNXBMFYSA-N 437.518 0.883 0 50 ICAA Cn1c(=O)n(C)c2cc(CNC(=O)[C@@H]3CCC(=O)N(CCN4CCOCC4)C3)ccc21 14948324 DLJNNEOTSIOAHO-QGZVFWFLSA-N 429.521 0.064 0 50 ICAA COC(=O)c1cc(Br)c(CN2CCN(CCN3C(=O)CCC3=O)CC2)n1C 170607034 AHXKAXUYKCGGLI-UHFFFAOYSA-N 441.326 0.841 0 50 ICAA O=C(NCC(F)(F)F)c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc(=O)[nH][nH]3)C2)c1 253431912 YHXLMCFUYZUKAP-LLVKDONJSA-N 433.412 0.958 0 50 ICAA Cn1ccc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cc1=O 1857712994 QOBYKAGCYWPDQY-UHFFFAOYSA-N 425.489 0.838 0 50 ICAA Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2CCCc2ccccc2)n(C)c1=O 20026473 AIKJMBNKFCUKMJ-UHFFFAOYSA-N 440.548 0.176 0 50 ICAA O=C(CN1CCOC1=O)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 23374265 QFZIDNLVZZAKTR-SFHVURJKSA-N 430.505 0.976 0 50 ICAA Cc1c(NC(=O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c(=O)n(-c2ccccc2)n1C 35802393 ABJAWSUIKYOOQX-SFHVURJKSA-N 427.505 0.746 0 50 ICAA NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)N2CC[C@](F)(c3cc(F)cc(F)c3)C2)c1 1875256165 VCLWSAGKKYHZSD-QGZVFWFLSA-N 430.408 0.767 0 50 ICAA O=C(O)[C@H]1COCCN1C(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1 486058333 DMRQUCTZAWPNIU-UYAOXDASSA-N 437.452 0.812 0 50 ICAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccn2c(O)nnc2c1)[C@@H]1CCOC1 1875359787 QAQUZMPKXSSWND-HZPDHXFCSA-N 429.477 0.599 0 50 ICAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NCC1CCN(CCO)CC1 23214976 QMFWZDJTDTUCDN-LJQANCHMSA-N 440.947 0.990 0 50 ICAA COc1ccc(I)cc1S(=O)(=O)NCCN1CCOCC1 19618995 JMQKJEHUGYHWSX-UHFFFAOYSA-N 426.276 0.910 0 50 ICAA CCn1ncnc1CN1C[C@H]2CN(S(=O)(=O)c3ccc(F)c(F)c3)C[C@@]2(CO)C1 1772819719 QVXYIHONIWQDEM-SCLBCKFNSA-N 427.477 0.691 0 50 ICAA CC1(C)CN(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CCO1 1875257343 KPNWSBLXJOTCTE-KRWDZBQOSA-N 425.507 0.326 0 50 ICAA CC(=O)OCCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O 6718487 MWXJJTMEUGWKKY-UHFFFAOYSA-N 447.469 0.723 0 50 ICAA in-vitro Cc1nn(CC(=O)N=[S@]2(=O)CCCN(C(=O)[C@H]3CCO[C@@H](C(C)C)C3)CC2)c(=O)o1 2332238740 JRZDFXOBJDIYBM-FUJBLVTHSA-N 442.538 0.823 0 50 ICAA N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857734936 ZJVLEUAWENYQKR-INIZCTEOSA-N 427.509 0.118 0 50 ICAA Cc1nn(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2CCc2ccccc2)c(C)c1C 12518712 ZGQCFKTVMNDJRJ-UHFFFAOYSA-N 435.488 0.736 0 50 ICAA CS(C)(=O)=NS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)C[C@@H](O)CNC3=O)c1 1471390005 KYOYPEQCLSPEKV-CQSZACIVSA-N 443.547 0.206 0 50 ICAA CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 2803630 YQBZNJCDJIODGK-UHFFFAOYSA-N 431.536 0.318 0 50 ICAA Cc1ccc(NC(=O)Cn2c(=O)ccn3nccc23)cc1S(=O)(=O)N1CCOCC1 225544460 JSHZIMUYHFHUBK-UHFFFAOYSA-N 431.474 0.464 0 50 ICAA O=C(NC1CC(NC(=O)[C@H]2CC(c3ccncc3)=NO2)C1)[C@@H]1CC(c2ccncc2)=NO1 2325741595 GYIQMRZTVGXLFY-BIUPVWIKSA-N 434.456 0.926 0 50 ICAA COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(C(=O)CN1CCCCC1)CC2 14887845 APQFNCRXNQOTJH-UHFFFAOYSA-N 448.564 0.836 0 50 ICAA CCN1CCN(C[C@@H](O)COc2ccc(CNCCN3CCCC3=O)cc2OC)CC1 20449216 MWXSWRPFFHETTF-HXUWFJFHSA-N 434.581 0.784 0 50 ICAA O=C(CN1CCC[C@H](Cn2ccnn2)C1)NCc1ccc(C(=O)N2CCOCC2)cc1 443604543 SWBBRKGRBRVNHJ-IBGZPJMESA-N 426.521 0.779 0 50 ICAA CN(C)S(=O)(=O)N1CCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)CC1 461331428 KPXLXLIHWCAUAD-SFHVURJKSA-N 448.545 0.961 0 50 ICAA O=C([C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O)N1CCN2[C@H](CNS2(=O)=O)C1 1456178745 WRZFNGBVGNMWBP-NEPJUHHUSA-N 433.317 0.707 0 50 ICAA COC(=O)c1c(-c2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)cnn1C 1875355552 MTQSSTRCFPCDQN-MRXNPFEDSA-N 449.427 0.215 0 50 ICAA Cc1cccnc1N1CCN(C(=O)[C@H]2CCC(=O)N(CCCN3CCOCC3)C2)CC1 67649139 JEKONKATNIYTJP-FQEVSTJZSA-N 429.565 1.000 0 50 ICAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)N=c4cccn[nH]4)cc3C2=O)C(=O)N1 2325895746 IMFFPVMZUUHZKQ-OAHLLOKOSA-N 436.428 0.054 0 50 ICAA Cn1c(O)nc(N2CCc3ccccc3[C@@H]2CNC(=O)Cc2cc(O)nc(O)n2)cc1=O 1875389724 ZKVCMKRJTZNCML-HNNXBMFYSA-N 438.444 0.150 0 50 ICAA Cc1c[nH]ccc1=NC(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325895880 LURSUEOJLKUJPO-SFHVURJKSA-N 449.467 0.967 0 50 ICAA COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 622260 MGJLSBDCWOSMHL-OCVXTVMPSA-N 430.409 0.647 0 50 ICAA endogenous,in-man Cc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)Cn1nnnc1CN1CCOCC1 19791297 DIXMAPXDKCAEEX-UHFFFAOYSA-N 428.472 0.763 0 50 ICAA Cc1c(C)[n+]([O-])c([C@H](c2cc(F)c(F)c(F)c2)C2C(=O)NC(=O)NC2=O)n1-c1nc[nH]n1 409415414 GRLNHDMVYVMPKP-LLVKDONJSA-N 449.349 0.377 0 50 ICAA COC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)CC1 12709296 SLYUDMGHBUEWML-KRWDZBQOSA-N 433.505 0.806 0 50 ICAA CCOC(=O)/C=C1\SCC(=O)N1C[C@H](O)CN1C(=O)CS/C1=C/C(=O)OCC 253416810 JRVJYHWLYRPMBQ-GUGJZKGHSA-N 430.504 0.307 0 50 ICAA COc1cccc([C@]2(CC(=O)N3CCN(C)[C@@H](C)C3)CC(=O)N(CCN(C)C)C2=O)c1 299770929 SPQHCDYKNNVLMU-SBUREZEXSA-N 430.549 0.806 0 50 ICAA CCn1ncnc1CN1C[C@H]2CN(S(=O)(=O)c3ccc(F)c(F)c3)C[C@]2(CO)C1 1772819720 QVXYIHONIWQDEM-UGSOOPFHSA-N 427.477 0.691 0 50 ICAA O=C(O)[C@H]1[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[C@H]2C=C[C@H]1O2 239235661 WLPJJOSLZYDBIW-DMTCVQMQSA-N 432.907 0.889 0 50 ICAA Cc1c(NC(=O)CCCC[C@@H]2[C@@H]3NC(=O)N[C@H]3CS2(=O)=O)cccc1-n1cnnn1 242302398 YSHCKOWTRUSANY-YSVLISHTSA-N 433.494 0.317 0 50 ICAA CN(C)c1cc(C(=O)N2C[C@@H](NC(=O)CCN3CCCS3(=O)=O)C(C)(C)C2)ccn1 1875387256 XZOJRNFDWZPZDZ-MRXNPFEDSA-N 437.566 0.540 0 50 ICAA COc1ccccc1-n1cc(CN2CCN3C(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H]3C2)cn1 14752565 DPUTXJRMPFJOCG-PKOBYXMFSA-N 435.488 0.358 0 50 ICAA COc1cc(-c2onc(N(C)C)c2C(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)ccc1F 1704316635 XZOJKQCBRLCLID-OCCSQVGLSA-N 445.451 0.727 0 50 ICAA CN1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccn(C4CC4)c2=O)CC3)CC1 1775997477 KQFIAFGFFSPQGG-INIZCTEOSA-N 438.532 0.760 0 50 ICAA Cc1nn(CC(=O)N=[S@]2(=O)CCCN(C(=O)[C@@H]3CCO[C@H](C(C)C)C3)CC2)c(=O)o1 2332238743 JRZDFXOBJDIYBM-KKUWSCMFSA-N 442.538 0.823 0 50 ICAA NC(=O)c1ccc(C(=O)N2CC(C3CCN(C(=O)CCn4cnccc4=O)CC3)C2)cc1 1875362524 IRLIIROJMJBYST-UHFFFAOYSA-N 437.500 0.743 0 50 ICAA CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)N1)C(C(=O)OC)=C(N)Oc1ccccc12 1051052 AFMWWXJBFCYYSF-NRFANRHFSA-N 430.413 0.560 0 50 ICAA CN1CCN(CCNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1(C)C 225671378 MMEMJJSUVFOPQG-SFHVURJKSA-N 438.594 0.900 0 50 ICAA NC(=O)c1cccc(C(=O)N2CCc3ccccc3[C@H]2CNC(=O)c2ccc(O)nn2)n1 1875361008 ORFSTVZGROOQBH-GOSISDBHSA-N 432.440 0.846 0 50 ICAA COc1ccc([C@@H](CC(=O)N=S2(=O)CCC3(CC2)NC(=O)NC3=O)NC(C)=O)cc1 1875346921 DNXSTQVMAWKLAL-LIEFZSLMSA-N 436.490 0.629 0 50 ICAA COc1cc(C)c(CN2CCc3nnc(CNC(=O)[C@@H]4CCC(=O)N4)n3CC2)cc1C 20774739 KSLDVNIUVBTYGH-KRWDZBQOSA-N 426.521 0.857 0 50 ICAA CC(=O)NCCNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O 1857526951 UNEYFBYISHLBNV-OAHLLOKOSA-N 438.440 0.903 0 50 ICAA N[C@@H]1c2ccccc2C[C@H]1NC(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325897183 QMWPRPSQLBXRQY-JBYIUTFZSA-N 448.479 0.567 0 50 ICAA COCCNC(=O)c1cn([C@H]2CCCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)nn1 15066957 RBBMMFFYKPKUQG-LBPRGKRZSA-N 429.449 0.958 0 50 ICAA NC(=O)NC1(C(=O)N2CCN([C@H]3CCCN(C(=O)[C@H]4CC45CCCC5)C3)C(=O)C2)CC1 1875334709 AGCOPWNSWRKCIB-JKSUJKDBSA-N 431.537 0.429 0 50 ICAA O=C1CC[C@@H](N2Cc3c(C(=O)NC[C@@H]4Cc5ccccc5CN4)cccc3C2=O)C(=O)N1 2325895850 LBEPLTVGMONRNM-OXJNMPFZSA-N 432.480 0.892 0 50 ICAA O=C(CCCCc1cn(C[C@H](O)CO)nn1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 1875353840 HWTHQMKCDRJBQV-QFBILLFUSA-N 429.477 0.638 0 50 ICAA O=C(CCNC(=O)[C@@H]1CCCO1)Nc1cccc(NC(=O)CCNC(=O)[C@H]2CCCO2)c1 2325739310 GDHSCQXUDYMSME-HDICACEKSA-N 446.504 0.934 0 50 ICAA CN=c1nc(N2CCN(c3cc(C)[nH]n3)CC2)[nH]c(N2CCN(c3cc(C)[nH]n3)CC2)n1 1875265196 ZXSAKODOXYXRKC-UHFFFAOYSA-N 438.544 0.051 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC(C(=O)O)CC4)cccc3C2=O)C(=O)N1 2325897598 ZYOJRECHAIXHKW-OAHLLOKOSA-N 429.429 0.150 0 50 ICAA O=C1C[C@H](c2ccccc2)NCCCN(C(=O)c2n[nH]c(-n3cnnc3)n2)CCCCN1 2356160269 KRFOIMBZJXYJPI-QGZVFWFLSA-N 437.508 0.849 0 50 ICAA CCCCNS(=O)(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 6245533 FPJJEUKITDGVRM-UHFFFAOYSA-N 448.505 0.151 0 50 ICAA COc1cc2c(c(OC)c1OC)CN(C1=CC(=O)N([C@@H]3CCC(=O)NC3=O)C1=O)CC2 2325900218 PJJVWDMQPNBXAQ-CYBMUJFWSA-N 429.429 0.128 0 50 ICAA CNC(=O)[C@]1(C(F)(F)F)CCN(C(=O)C(=O)N2CC[C@](C(=O)NC)(C(F)(F)F)C2)C1 2325816910 OXDNMWLHMNCNLH-KBPBESRZSA-N 446.348 0.040 0 50 ICAA Cn1nc(C(C)(C)C)cc1C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1 14731737 DWMLBTDSBTYUIJ-ZVZYQTTQSA-N 439.516 0.864 0 50 ICAA O=C1CCc2ccc(OCC(=O)N3CCCN(S(=O)(=O)N4CCCC4)CC3)cc2N1 888105474 BQGBXQOYTXXGQY-UHFFFAOYSA-N 436.534 0.825 0 50 ICAA Cc1cn2nnc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)c2c(O)n1 1440923957 SNMODQHYVBCLLV-UHFFFAOYSA-N 436.881 0.938 0 50 ICAA CN1CCCN([C@@H]2CCC[C@H]2NC(=O)CNS(=O)(=O)c2c(F)cccc2F)CC1 2325735663 CDQCUPITCSJBTQ-IAGOWNOFSA-N 430.521 0.918 0 50 ICAA N=c1nc(CCC(=O)N[C@@H]2CCC[C@H](CNC(=O)[C@@]3(C4CCCC4)CCNC3=O)C2)[nH][nH]1 2325875989 HWJAARNCCOPZGO-GZWGPKMKSA-N 445.568 0.638 0 50 ICAA CC(=O)N1CCC(CC(=O)NC[C@H]2CCS(=O)(=O)C2)(N2Cc3ccccc3C2=O)CC1 952962530 CCNLFMFJNPYAQH-QGZVFWFLSA-N 447.557 0.965 0 50 ICAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCNC(=O)C3)c2n1C 12241564 VYAYAXOKUCIBLT-UHFFFAOYSA-N 436.538 0.562 0 50 ICAA Cc1cc(=NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc[nH]1 2325896387 XNDZLTFZIZQAKY-SFHVURJKSA-N 449.467 0.967 0 50 ICAA COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(C(OC(C)=O)OC(C)=O)O1 101453237 GTGQRWQUWXPFBW-DXEZIKHYSA-N 429.381 0.739 0 50 ICAA Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 1587572 TVZGACDUOSZQKY-GFCCVEGCSA-N 440.420 0.244 0 50 ICAA biogenic,world CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cc3ccccc3nc2N2CCOCC2)C[C@@H]1O 1529105207 YFRIWEQKTMIHBC-ICSRJNTNSA-N 434.562 0.756 0 50 ICAA Cc1nc(CN2CCN(C(=O)C[C@H]3C(=O)NCCN3Cc3cccnc3)CC2)cs1 12435419 RZUIGMPQKKFPOY-IBGZPJMESA-N 428.562 0.881 0 50 ICAA COC(=O)[C@@H]1CCCN1C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 11975419 LWQNJPDBIAPGTR-HTAPYJJXSA-N 433.480 0.938 0 50 ICAA CCNC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 96027883 SNPXWSQIUYYBIV-IAGOWNOFSA-N 432.525 0.672 0 50 ICAA CSCC(=O)N1C[C@@H]2CN(CC(=O)N3C[C@H](C)O[C@H](C)C3)C[C@]2(CCC(=O)O)C1 1772711259 GSDYKVFCAAWPKA-KSVNGYGVSA-N 427.567 0.610 0 50 ICAA CC(C)CCN1C(=O)CCCN(C(=O)CO)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857741171 GPKJSQXRUCENBU-QGZVFWFLSA-N 447.580 0.887 0 50 ICAA C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1CCC2(CC1)NC(=O)NC2=O 498002043 KRDHXQMOAXCMDV-HXUWFJFHSA-N 425.445 0.186 0 50 ICAA COC(=O)c1coc(CN2CCCNC(=O)c3ccc(OC)cc3OCCNC(=O)C2)n1 1857706223 LFEIDKVKMQHIHS-UHFFFAOYSA-N 446.460 0.601 0 50 ICAA O=C(NCc1ccccc1-n1cncn1)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1 19744702 IIDCKMMDIZNSEL-IBGZPJMESA-N 426.521 0.844 0 50 ICAA O=C(CN1C(=O)NC2(CCS(=O)(=O)CC2)C1=O)Nc1ccc(Br)cc1 169772607 FFGMSDHXZCLLKO-UHFFFAOYSA-N 430.280 0.887 0 50 ICAA COCCCn1cnnc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 824396200 AQEAQPYSSASVRE-INIZCTEOSA-N 425.486 0.923 0 50 ICAA C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1 919979644 AXJVASGWXKSPHG-UHFFFAOYSA-N 446.485 0.327 0 50 ICAA COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cn1 2325897562 ZHNDLSAUIAEVIA-OAHLLOKOSA-N 430.442 0.652 0 50 ICAA NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)s1 729515670 QXGAIEKWMAAGFY-HIFRSBDPSA-N 439.515 0.784 0 50 ICAA O=C(C[C@@H]1CCCC(=O)N1)NC[C@H]1CC2(CCC2)CN1C(=O)c1ccn2c(O)nnc2c1 1875361294 RIBYDIHFXKRBNF-JKSUJKDBSA-N 440.504 0.995 0 50 ICAA COC(=O)c1c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC 4802496 BQLICNRRYLYEDI-UHFFFAOYSA-N 426.330 0.406 0 50 ICAA biogenic,in-vitro CCC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 16448732 LTMKWDKZNGUZBS-SFHVURJKSA-N 441.550 0.214 0 50 ICAA Cc1cc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)ccc1Br 19831444 TZLRJGXNTXDVCV-UHFFFAOYSA-N 447.355 0.389 0 50 ICAA O=C(Cn1cccnc1=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857722222 RSWXSYOASMRFFN-UHFFFAOYSA-N 426.477 0.082 0 50 ICAA CC(C)NC(=O)c1cn(CCN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)nn1 39406107 BPFLZKOFZCHRAZ-UHFFFAOYSA-N 442.492 0.701 0 50 ICAA CN(CCN(C)C(=O)[C@@H]1CCO[C@H]1c1nccn1C)C(=O)[C@@H]1CCO[C@H]1c1nccn1C 2325813130 OMFOQRJNQGENFF-BRSBDYLESA-N 444.536 0.926 0 50 ICAA CSCC(=O)N1C[C@@H]2CN(CC(=O)N3C[C@H](C)O[C@H](C)C3)C[C@@]2(CCC(=O)O)C1 1772711260 GSDYKVFCAAWPKA-QOIOWGMHSA-N 427.567 0.610 0 50 ICAA CC(C)O[C@H]1C[C@@H](NC(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C1 1875347620 RHPFCZUSLODSKU-DVOMOZLQSA-N 442.472 0.572 0 50 ICAA O=C(NCCn1ncc2ccccc2c1=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2 1857692670 ONGBWMXBZWMVSN-YOSAUDMPSA-N 439.560 0.993 0 50 ICAA O=C(NCc1nc(-c2cnccn2)n[nH]1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2 1857695209 ZNCDPFBODVMRGA-VWKPWSFCSA-N 426.525 0.359 0 50 ICAA CCCN1C[C@@H](C(=O)N2CCCCC[C@H](NC(=O)c3cccc(C(N)=O)n3)C2)CC1=O 2325863919 AAMYGLXYKCHMPX-HOTGVXAUSA-N 429.521 0.940 0 50 ICAA COc1cncc(S(=O)(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1 2325896603 AXMIIUGFPSQXNL-INIZCTEOSA-N 430.442 0.652 0 50 ICAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CN3CCN(C(C)=O)CC3)cc2)CC1 12572240 MOQUTHXVCSBUMG-OAQYLSRUSA-N 433.549 0.975 0 50 ICAA CC(=O)c1nc(C(=O)N2CCC3(CC2)CN(C(=O)CN2C(=O)CN(C)C2=O)C3)cs1 1875322472 UUNMUDWKXHTPFM-UHFFFAOYSA-N 433.490 0.304 0 50 ICAA COc1ccc(CCN2C(=O)[C@@H](CC(=O)N[C@H](CO)CCSC)N=C2O)cc1OC 252572217 YZEJHQMRORGMKX-LSDHHAIUSA-N 439.534 0.991 0 50 ICAA COC(=O)c1cn([C@@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc2c(=O)[nH]nc1-2 263584743 ABMCQJCBTALKFU-MJBXVCDLSA-N 437.456 0.831 0 50 ICAA biogenic Cc1cc(=O)c(O)c(C2(CC(=O)NCc3cc(=O)n(C)c(=O)n3C)CCSCC2)o1 1776111541 DENNUTMYLQAQJC-UHFFFAOYSA-N 435.502 0.523 0 50 ICAA O=C(Cc1ccccc1O)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NCCO)C1 2100557252 PTUHIYMIRFWIDQ-YOSAUDMPSA-N 445.560 0.763 0 50 ICAA COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cn1 2325897561 ZHNDLSAUIAEVIA-HNNXBMFYSA-N 430.442 0.652 0 50 ICAA CN1CCC(N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)CC1 952863945 FAQZTOAINHEHIW-HKUYNNGSSA-N 427.509 0.159 0 50 ICAA NC(=O)NC1(C(=O)N2CCN([C@@H]3CCCN(C(=O)[C@H]4CC45CCCC5)C3)C(=O)C2)CC1 1875334708 AGCOPWNSWRKCIB-HZPDHXFCSA-N 431.537 0.429 0 50 ICAA CCCCN(C(=O)CN1Cc2[nH]c(=N)nc(O)c2C1)c1c(O)nc(=O)n(CCCC)c1N 1875351483 XPWAKMMNLBLAAD-UHFFFAOYSA-N 446.512 0.388 0 50 ICAA Cn1cc(C2=N[C@](C)(C(=O)N3CCC[C@H](O)[C@H]3C(N)=O)CO2)c2c(O)cc(Cl)cc21 2332924354 XTLDYOGXJCDDQP-RISOHXOYSA-N 434.880 0.910 0 50 ICAA O=C(NCc1nnnn1-c1ccccc1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCNC2 1857703088 INBKKIRVJQVVNJ-ZWCUEREDSA-N 425.537 0.759 0 50 ICAA COC(=O)c1cn(C2CCN(C(=O)C(=O)NCc3ccc(-n4cccn4)nc3)CC2)nn1 1875253444 AKKWSBOVWXPMPF-UHFFFAOYSA-N 438.448 0.125 0 50 ICAA O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCN1CCOC1=O 67458489 GFFSTXBZMLWVEO-OAHLLOKOSA-N 428.411 0.964 0 50 ICAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cnc(=NC)[nH]c1)C2 1857689742 XHKPPYAJIWQTRU-KGVIQGDOSA-N 431.537 0.837 0 50 ICAA Cc1nnc(COCC(=O)N2CCC[C@H](C)[C@H]2CNC(=O)c2ccc(N)c(N)n2)s1 1875362561 JVVJYSCXLKZEGB-XHDPSFHLSA-N 433.538 0.980 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCc4noc(N)c4C3)c(Br)cc21 2325825302 LTOITKNFANNTCN-UHFFFAOYSA-N 442.295 0.957 0 50 ICAA O=C(c1cnccn1)N1C[C@H]2CN(S(=O)(=O)c3ccc(Cl)s3)C[C@]2(CO)C1 1775983269 JIGZSXLEVJNHLC-ZBEGNZNMSA-N 428.923 0.947 0 50 ICAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cccn2cnnc12 1857679839 XQTAQDUUCCMXRA-SFHVURJKSA-N 426.521 0.809 0 50 ICAA N=c1nc(N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)[nH]c(=N)[nH]1 1875308856 BNIMSSBQEDXHJI-UHFFFAOYSA-N 434.345 0.422 0 50 ICAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)C2)cn1 19633442 YOVFTLTZISZSQQ-RFAUZJTJSA-N 441.407 0.628 0 50 ICAA O=C(NCCCNC1C(=O)C(NCCCNC(=O)c2ccccc2)C1=O)c1ccccc1 101021162 ZXWHORBGSQWGLK-UHFFFAOYSA-N 436.512 0.695 0 50 ICAA CC[C@H](O)CN1CCN(S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)CC1 253431348 VLAVHBZMVHWEMG-INIZCTEOSA-N 439.534 0.018 0 50 ICAA CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1 4983748 AOZJMYNOULOHKU-UHFFFAOYSA-N 425.507 0.930 0 50 ICAA CCc1ccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(O)nc(=O)n3C)cc1 19879902 BHOGXUZUQXQXGH-OAHLLOKOSA-N 430.509 0.811 0 50 ICAA Cn1cnc(S(=O)(=O)N=[S@](C)(=O)C2CCN(C(=O)Cn3ccccc3=O)CC2)c1 2332239158 YNVVBEPAWNJUMR-MUUNZHRXSA-N 441.535 0.060 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)c12 238758112 MYXNWGACZJSMBT-FHBRLQHDSA-N 432.381 0.092 0 50 ICAA biogenic,in-vitro C[C@@H](OCC1CC1)C(=O)N1C[C@@H]2C[C@H](C1)CS(=O)(=NC(=O)CN1CSCC1=O)C2 2332238141 ABCYHWUVOUGBGG-DRRJQVQJSA-N 443.591 0.807 0 50 ICAA CCS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 17050900 ILBWLWHPMTZFIV-UHFFFAOYSA-N 443.591 0.890 0 50 ICAA O=C(c1c[nH]c(=O)cn1)N1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 1857679849 XYIUQSARRKMDLU-KRWDZBQOSA-N 430.436 0.820 0 50 ICAA Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 4228265 OZRNSSUDZOLUSN-LBPRGKRZSA-N 443.420 0.010 0 50 ICAA endogenous,in-man Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NC[C@@H](C(=O)N1CCOCC1)c1ccccc1 1875254011 DXVMHSBRYVFZGC-MRXNPFEDSA-N 435.502 0.916 0 50 ICAA C[C@]1(NC(=O)c2csc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2)CCS(=O)(=O)C1 2325702148 PJXNRVJAKQTVTK-HOTGVXAUSA-N 434.561 0.362 0 50 ICAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2nncn2CCOC)C1 1857688095 UCUGMPJLFRGWLZ-ZRCGQRJVSA-N 448.612 0.796 0 50 ICAA O[C@H](CN1CCC[C@H](c2n[nH]c(C3CC3)n2)C1)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1 1875254920 XDLXOORWTJKHPX-YGWPLHOASA-N 439.520 0.898 0 50 ICAA O=C1C[C@@H](CC2CCN(C(=O)C(=O)N=c3ncn(Cc4cccc(F)c4)[nH]3)CC2)C(=O)N1 2325879519 YDVJJGRYAIWZCW-OAHLLOKOSA-N 442.451 0.117 0 50 ICAA COc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)NCCc3ccccn3)CC2)cc1 253407600 FCCGXWYAINKQPP-UHFFFAOYSA-N 432.502 0.282 0 50 ICAA O=C(NCCN1CCOCC1)[C@H]1[C@H]2C=C[C@@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 245245145 AEIOHSPVNBZTSU-ONZODILHSA-N 427.457 0.150 0 50 ICAA O=C(CN1C(=O)CCC1=O)N1CCN([C@@H]2CCN(c3ccc(Cl)cc3F)C2=O)CC1 1473152843 LSBMEFACKWTKRI-MRXNPFEDSA-N 436.871 0.878 0 50 ICAA C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O 45366404 CIAXXTSXVCLEJK-JOEVVYSCSA-N 448.380 0.489 0 50 ICAA biogenic,in-vitro CCOC(=O)/C=C1\SCC(=O)N1C[C@@H](O)CN1C(=O)CS/C1=C/C(=O)OCC 253416811 JRVJYHWLYRPMBQ-XNGINCPZSA-N 430.504 0.307 0 50 ICAA O=C1CCC(C(=O)N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3ccccc3)C2)=NN1 14541776 UQWYEXDJMPMBTN-IBGZPJMESA-N 442.516 0.935 0 50 ICAA Cn1c(=O)nc(O)c2nc(CCC(=O)NCCOc3ncccc3C(F)(F)F)[nH]c21 438234724 MIOSUVPPMVVBCD-UHFFFAOYSA-N 426.355 0.904 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4nc(=O)c5ccccc5[nH]4)cc3C2=O)C(=O)N1 2325896067 QAXLVRWLCSBLMN-QGZVFWFLSA-N 445.435 0.614 0 50 ICAA CCc1ccc(OC[C@@H](O)Cn2c(SCCC(=O)O)nc3c2c(=O)[nH]c(=O)n3C)cc1 8654134 ANVXJYFGSYVLIN-ZDUSSCGKSA-N 448.501 0.992 0 50 ICAA Cc1cccc(CO[C@H](C)C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2nnn3c2C(=O)NCC3)c1 2325828530 JWIKYEUIRPDHKR-PVAVHDDUSA-N 438.488 0.361 0 50 ICAA O=C(CN1C(=O)CCC1=O)N[C@H](CNC(=O)c1ccc2c(c1)CCNC2=O)c1ccccc1 1875361718 ZIDOSTMENRYUMG-LJQANCHMSA-N 448.479 0.709 0 50 ICAA O=C(CO[C@H]1CCOC1)N1CCOC[C@H]1Cc1cn(CCOC2CCSCC2)nn1 1875337754 FEIUBUJKUMOHRS-MJGOQNOKSA-N 440.566 0.766 0 50 ICAA CCC[C@@H](NS(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)OC 2325899211 UFCIGGMCVIQHGI-ZIAGYGMSSA-N 437.474 0.068 0 50 ICAA COCCN1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(CCN(C)C)C2=O)CC1 11814823 PWSIZQNYJVHIHE-DEOSSOPVSA-N 444.576 0.734 0 50 ICAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2Cl)CC1 170624430 QAIFMWAITJIBMT-ZDUSSCGKSA-N 448.911 0.268 0 50 ICAA CC[C@@H]1C(=O)NCCN1C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1 12575618 GXOPKRNZSPKRGY-GOSISDBHSA-N 438.550 0.687 0 50 ICAA Cn1cnc([C@H](CNC(=O)C(=O)NC[C@H](c2cn(C)cn2)N2CCCC2)N2CCCC2)c1 2325816925 SRVNBIOEEKZSFR-BGYRXZFFSA-N 442.568 0.360 0 50 ICAA O=C1CC[C@H](N2Cc3c(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897171 PZGZUHOIXQHOFU-ROUUACIJSA-N 435.436 0.873 0 50 ICAA Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(O)n1 13520374 FBFAORFKQFQJGN-UHFFFAOYSA-O 426.304 0.965 0 50 ICAA in-vitro Cn1ccc(N2CC[C@@H](NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)C2=O)n1 1875259175 CCUZGJDKSJSGIE-ZIAGYGMSSA-N 437.547 0.947 0 50 ICAA COC(=O)c1c(-c2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cnn1C 1875355698 NQFWCIWQSMGGTC-MRXNPFEDSA-N 449.427 0.215 0 50 ICAA COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(CNCCCN2CCCC2=O)c1 12055184 GXPRGPFWUGCIRP-FQEVSTJZSA-N 435.565 0.994 0 50 ICAA CCN(CC)c1ccc(S(N)(=O)=O)cc1NC(=O)CN1CCCN(C(N)=O)CC1 225676144 BFEWHDPVFYILTO-UHFFFAOYSA-N 426.543 0.205 0 50 ICAA Cc1ccccc1OC[C@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 625778 IZFBLTNVUHFRRT-OAHLLOKOSA-N 429.477 0.019 0 50 ICAA COc1ccc(Cl)c(C(=O)N2CCC(O)([C@@H](C)NC(=O)CSCC(N)=O)CC2)n1 1875347540 PCJFJHSEJRLQIG-LLVKDONJSA-N 444.941 0.434 0 50 ICAA Cn1ccc(CC(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)n1 2325896022 OXHXQYLRWJBDAP-QGZVFWFLSA-N 437.456 0.113 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)N4CCC[C@H]5CNC[C@H]54)cc3C2=O)C(=O)N1 2325896750 FXMKDHUYSGTNRE-JCGIZDLHSA-N 425.489 0.341 0 50 ICAA Cn1c(=O)c2cc(C(=O)N3C[C@@H]4OCCN(Cc5ccccc5)[C@@H]4C3)cnc2n(C)c1=O 225498667 RHGHBBIULISQTH-MOPGFXCFSA-N 435.484 0.358 0 50 ICAA COc1c2c(c(S(=O)(=O)N3CCCC[C@H]3CCO)c3c1C(=O)N(C)CC3)OCO2 263585980 ONKSVPNYOAOPQY-LBPRGKRZSA-N 426.491 0.978 0 50 ICAA biogenic O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccn2c(O)nnc2c1)c1cnsn1 1875361548 VFHHWXSIPCUNOI-ZDUSSCGKSA-N 443.489 0.728 0 50 ICAA C[C@H](O)[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)O 252694335 JGFMPCUWDPYZNZ-XLWJZTARSA-N 429.514 0.772 0 50 ICAA biogenic O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccccc1 8672593 BRQNSFXYPFYKKF-UHFFFAOYSA-N 429.481 0.745 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1C 12596325 VJSYAHFYBGWJTB-IBGZPJMESA-N 438.532 0.833 0 50 ICAA CC(=O)N1CCC(CC(=O)NCCN2CCOCC2)(N2Cc3ccccc3C2=O)CC1 1772500892 NTENLQMFNDHZOC-UHFFFAOYSA-N 428.533 0.862 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC[C@H]3CO[C@@H](CN)C3)c(Br)cc21 2325825504 RYDVFKCWKCDMBZ-VHSXEESVSA-N 433.328 0.282 0 50 ICAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC1 252694334 JGFMPCUWDPYZNZ-KJWHEZOQSA-N 429.514 0.772 0 50 ICAA biogenic CN1C(=O)[C@@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3N1[C@H]2c1ccccc1 170620844 HXVRQUWNLUVFFZ-IPJCAIGPSA-N 430.464 0.982 0 50 ICAA Nc1c(Br)cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1Br 245254829 CISNLIVSVBAEAT-GQCVWLSPSA-N 428.077 0.006 0 50 ICAA CC1(C)OC[C@H](CNC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)O1 2325896156 SBKRFSDTICFFCJ-HOCLYGCPSA-N 430.461 0.398 0 50 ICAA Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccc(F)cc2)n(C)c1=O 19944099 XQKMFNQLLVNFCT-UHFFFAOYSA-N 430.484 0.755 0 50 ICAA O=C1CO[C@@H]2CCN(C(=O)CCNS(=O)(=O)c3ccccc3Br)C[C@H]2N1 225489061 ODMUBMVRFSQQDX-CHWSQXEVSA-N 446.323 0.233 0 50 ICAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 225828703 WLPJJOSLZYDBIW-XYHOJCAOSA-N 432.907 0.889 0 50 ICAA O=C(CN1CCO[C@@H](c2ccc(F)cc2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 247751226 ASOJKSRRJGFXSS-RBUKOAKNSA-N 425.526 0.530 0 50 ICAA O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 49180748 BDCRTIDKZGEVEN-CGXGPNJMSA-N 448.380 0.075 0 50 ICAA endogenous,in-man O=C(C1CCOCC1)N1C[C@H]2CN(S(=O)(=O)c3ccc(F)c(F)c3)C[C@]2(CO)C1 1772810140 HXFNPDDHLIWJKR-LIRRHRJNSA-N 430.473 0.833 0 50 ICAA CC(F)(F)CNC(=O)c1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 2325898715 WVHMWMASDXIUHH-AWEZNQCLSA-N 432.387 0.413 0 50 ICAA O=C(NC[C@H]1CN(C(=O)c2cnn[nH]2)CC[C@@]12CCOC2)c1cnc2c(=O)[nH]ccc2c1 2332239509 BDJSHEKTXZLRKN-BTYIYWSLSA-N 437.460 0.340 0 50 ICAA CCOc1ccc(OCCNC(=O)CN2CCS(=O)(=O)C[C@H]2c2cnn(C)c2)cc1 225666960 PVUTZUNPGWXTHG-IBGZPJMESA-N 436.534 0.786 0 50 ICAA O=C(NC1CC(NC(=O)[C@H]2CC(c3ccncc3)=NO2)C1)[C@H]1CC(c2ccncc2)=NO1 2325741597 GYIQMRZTVGXLFY-YEYPGUGLSA-N 434.456 0.926 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 1530009 KMOUJOKENFFTPU-RQUKQETFSA-N 432.381 0.050 0 50 ICAA endogenous,in-man CCc1ccc(OC[C@H](O)Cn2c(SCC(=O)O)nc3c2c(=O)[nH]c(=O)n3C)cc1 8934471 FRZYWDWMXPRLIX-GFCCVEGCSA-N 434.474 0.602 0 50 ICAA NCCCC[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCN2C1=O 14741072 FZFHEFVOOIEWLL-LSDHHAIUSA-N 428.411 0.866 0 50 ICAA O=C(Cn1c(=O)c(=O)[nH]c2ccccc21)NCc1ccc(C(=O)NCCN2CCCC2)cc1 1875257523 PQAZYSIFEUWREW-UHFFFAOYSA-N 449.511 0.832 0 50 ICAA CCn1ncc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1C(=O)Nc1cnn(C)c1C 2804691 SFDMFAMRONIOCV-UHFFFAOYSA-N 437.526 0.807 0 50 ICAA CC(C)CNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)NCCN2CCOCC2)cc1 225857442 OEDKWHCLGZNNNG-MRXNPFEDSA-N 441.550 0.615 0 50 ICAA Cc1cc(=NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)n([C@@H]2CCS(=O)(=O)C2)[nH]1 334159192 YXLMJNGIVBPSBR-CYBMUJFWSA-N 431.474 0.336 0 50 ICAA O=C(NC1CC(NC(=O)[C@@H]2CC(c3ccncc3)=NO2)C1)[C@@H]1CC(c2ccncc2)=NO1 2325741596 GYIQMRZTVGXLFY-PNGKTBNWSA-N 434.456 0.926 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 4245684 SGEWCQFRYRRZDC-VPRICQMDSA-N 432.381 0.092 0 50 ICAA biogenic,in-vitro O=C(CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H]1CCS(=O)(=O)C1 206255092 UJWSENDQYMXPPB-RHSMWYFYSA-N 432.502 0.714 0 50 ICAA Nc1c(F)cc(Cl)cc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 241897188 TWJWFBLFIIKZGU-NSHDSACASA-N 439.918 0.336 0 50 ICAA CCOC(=O)[C@]1(CCCOC)CNC(=O)CNCCNC(=O)COc2cccc(c2)C1 1800430761 YMUWFOKSMBWOSD-QFIPXVFZSA-N 435.521 0.420 0 50 ICAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccc2nnc(O)n2c1)c1csnn1 1875361345 RXKCZWHOKBXXKX-ZDUSSCGKSA-N 443.489 0.728 0 50 ICAA NS(=O)(=O)c1ccc(C(=O)N[C@@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1 828158440 MEVXASFDTGSWFU-LVKMRUPZSA-N 426.542 0.631 0 50 ICAA O=C(Nc1ccc(C(=O)N2C[C@H](O)[C@H](O)[C@H](O)C2)cc1)c1ccc(Br)o1 2325852236 XFAHBMTYPBPTCP-JJLQDPRZSA-N 425.235 0.833 0 50 ICAA C[C@H](C(=O)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 252457388 DSSSHPJSXMUQTB-BHIYHBOVSA-N 449.511 0.678 0 50 ICAA CO[C@@H]1CC[C@H](C(=O)NCCCn2ccnn2)C[C@H]1NS(=O)(=O)C1CCOCC1 1857688545 OVIQHRRAYQZXKM-USXIJHARSA-N 429.543 0.067 0 50 ICAA Cc1c(S(=O)(=O)N[C@@H]2C[C@H]3CN(c4ccccn4)CCN3C2=O)coc1C(=O)N(C)C 1875391965 PVSPGSYOQLHNGJ-LSDHHAIUSA-N 447.517 0.453 0 50 ICAA NS(=O)(=O)c1c(Br)ccc(I)c1-c1nnn[nH]1 261507690 LFHOVMGUMNHVQN-UHFFFAOYSA-N 430.025 0.881 0 50 ICAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cnc(O)[nH]1 1857706672 ZKXHEMXHOUHKIO-LSDHHAIUSA-N 427.461 0.726 0 50 ICAA Nc1c(O)nc(O)nc1C(=O)N1CCN([C@H](CO)c2ccc(Br)cc2)CC1 1875253772 IUWRABQNEXSATG-GFCCVEGCSA-N 438.282 0.724 0 50 ICAA COc1ccc(OC)c(CN(c2cnn(C)c2)S(=O)(=O)c2cn(C)c(=O)nc2O)c1 2325824520 FINIHXHCGVVYKT-UHFFFAOYSA-N 435.462 0.632 0 50 ICAA CC1(C)CN(C(=O)COc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CCO1 2325893874 JKCFFPZKMMIJKP-ZDUSSCGKSA-N 429.429 0.104 0 50 ICAA O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCN(S(=O)(=O)c3cccc4ccccc34)C[C@H]12 14541123 ALIUMCDOPRZBBE-ZWKOTPCHSA-N 439.497 0.506 0 50 ICAA CNC(=O)CN(C)S(=O)(=O)CCCC(=O)N1CC[C@@H](Oc2ccc(C3CC3)cn2)C1 1875268394 ADPQCWVJFGKTLG-QGZVFWFLSA-N 438.550 0.727 0 50 ICAA O=C(CC1(O)CCCC1)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325896290 VQBPKOOCMJCDJQ-KRWDZBQOSA-N 441.484 0.832 0 50 ICAA Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 1851132 WBXPDJSOTKVWSJ-CYBMUJFWSA-N 427.417 0.666 0 50 ICAA biogenic,world Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1 2803388 BMFRFEUFSJBSFL-UHFFFAOYSA-N 438.482 0.324 0 50 ICAA COC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cc(OC)cc(OC)c2)CC1 12476703 JKEZOOZEQNZYBU-IBGZPJMESA-N 433.505 0.806 0 50 ICAA COC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 19891998 LYUPNTNSIUCYHZ-SFHVURJKSA-N 443.456 0.635 0 50 ICAA C=CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1 1464127392 SZVGAYIBDHWYPY-IYBDPMFKSA-N 436.534 0.923 0 50 ICAA CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)N=c2cc[nH]cc2N2CCOCC2)cc1 2325703432 ARBXHCJYWMUQKB-AWEZNQCLSA-N 432.502 0.848 0 50 ICAA O=C(NCc1nnc2n1CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2)[C@@H]1CCOC1 11908881 LQOQHDAOLYTZNZ-OAHLLOKOSA-N 427.461 0.287 0 50 ICAA COC(=O)C1CCN(C[C@@H](O)COc2ccc(CNCCN3CCOC3=O)cc2)CC1 12459098 VODSOOVXXQYFQF-LJQANCHMSA-N 435.521 0.853 0 50 ICAA O=C(N[C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1)N[C@H]1CC(=O)N(C2CC2)C1 429440275 HIRARWWUMBYRRT-HOTGVXAUSA-N 429.525 0.345 0 50 ICAA CN(C)S(=O)(=O)CCNC(=O)[C@@H](c1ccccc1)n1c(O)nc2ccccc2c1=O 888089917 PDTOIJADWXIBCO-QGZVFWFLSA-N 430.486 0.699 0 50 ICAA O=C(c1c[nH]c2cc(N3CCOCC3)c(F)cc2c1=O)N1C[C@@H]2COCC[C@]2(CO)C1 1772712338 PHCRMGXMFQBUBY-JLCFBVMHSA-N 431.464 0.975 0 50 ICAA CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCO 199477688 FOYKHCLPZWXBOB-UHFFFAOYSA-N 425.519 0.603 0 50 ICAA CC(C)C(=O)N1CCC(C(=O)N2CCN([C@@H]3CCCN(c4cnn(C)c4)C3=O)CC2)CC1 170593263 ZYMGTWYBKMWSLO-HXUWFJFHSA-N 444.580 0.954 0 50 ICAA COC(=O)c1cn(CCNC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc2c(=O)[nH]nc1-2 263588515 VEEXDEVIWAKDKJ-HNNXBMFYSA-N 437.456 0.628 0 50 ICAA Cc1ccc(S(=O)(=O)N2CN(S(=O)(=O)c3ccc(C)cc3)[C@H]3NC(=O)N[C@@H]32)cc1 34703915 IFXWPMLEVVEWNN-IAGOWNOFSA-N 436.515 0.921 0 50 ICAA NC(=O)CNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ccccn1)C2 1857698294 KHRFREMJNNSZQP-DRSNIGMVSA-N 429.521 0.016 0 50 ICAA COC(C)(C)C(=O)N1CCCNC(=O)c2nn(C)c3c2C[C@@H](CC3)N(C)C(=O)CCC1 1857724199 PLSCDWLPYDRVIU-OAHLLOKOSA-N 433.553 0.903 0 50 ICAA O=C(NC1C[C@@H]2CN(C(=O)Cc3c(O)ncnc3O)C[C@H]2C1)c1cccc(-n2ccnn2)c1 1875361647 XQFIUQVJBWCKGE-HUUCEWRRSA-N 449.471 0.678 0 50 ICAA Cn1nccc1N1CCC[C@H](N=c2[nH]cc[nH]c2=N[C@H]2CCCN(c3ccnn3C)C2)C1 2325749599 OLUGPKVUIUFWKE-ROUUACIJSA-N 436.568 0.949 0 50 ICAA O=C(NC[C@@H]1CN(C(=O)c2cnn[nH]2)CC[C@@]12CCOC2)c1cnc2c(=O)[nH]ccc2c1 2332239511 BDJSHEKTXZLRKN-VFNWGFHPSA-N 437.460 0.340 0 50 ICAA COc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC 13834809 DDTCDGZWWJGJBG-WVSUBDOOSA-N 431.449 0.110 0 50 ICAA Cn1c(CNC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc(=O)n(C)c1=O 1875262227 NKYKIJWYIOLPRF-LJQANCHMSA-N 446.463 0.608 0 50 ICAA CC(C)(C)S(=O)(=O)CC(=O)N1Cc2ccccc2C[C@@H]1CNC(=O)C1(C(N)=O)CC1 1875359472 FDBKGSQDNLAMHI-MRXNPFEDSA-N 435.546 0.535 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CC5(CCCNC5)C4)cccc3C2=O)C(=O)N1 2325897155 PSFAWEBEVVODAM-INIZCTEOSA-N 426.473 0.038 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3nn(C)c(C)c3Cl)[C@@H]2SC1 9201593 PZTGCMIGAKBWKF-ABAIWWIYSA-N 428.854 0.297 0 50 ICAA O=C(CCn1nnnc1CN1CCOCC1)N1CCCN(Cc2ccccc2F)CC1 11933410 PAQAXLOPOOMWSK-UHFFFAOYSA-N 431.516 0.769 0 50 ICAA Cc1cccc(N(CC(=O)NCCn2nc(O)c3ccccc3c2=O)S(C)(=O)=O)c1 670444263 WUSJJMXBEHVXAM-UHFFFAOYSA-N 430.486 0.993 0 50 ICAA Cc1nn(CC(=O)N=[S@]2(=O)CCCN(C(=O)[C@@H]3CCO[C@@H](C(C)C)C3)CC2)c(=O)o1 2332238742 JRZDFXOBJDIYBM-KHFRWJKUSA-N 442.538 0.823 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12 238777469 SGEWCQFRYRRZDC-URUIJOEXSA-N 432.381 0.092 0 50 ICAA biogenic CCN(C)C(=O)[C@@H]1CSCN1C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1 469389997 BTJUMGQYSNFEDG-WFASDCNBSA-N 440.547 0.067 0 50 ICAA O=C1CC[C@H](N2Cc3c(NCC(=O)N4CC(O)(c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325896803 HJMOYWDCNVSRHJ-IBGZPJMESA-N 448.479 0.590 0 50 ICAA O=C(CO[C@@H]1CCOC1)N1CCOC[C@H]1Cc1cn(CCOC2CCSCC2)nn1 1875337753 FEIUBUJKUMOHRS-IEBWSBKVSA-N 440.566 0.766 0 50 ICAA O=C1CC[C@H](N2Cc3c(cccc3S(=O)(=O)NCc3ccc(CO)cc3)C2=O)C(=O)N1 2325899288 ZCQOEDYDBNRANI-KRWDZBQOSA-N 443.481 0.418 0 50 ICAA COc1ccc(CN(C(=O)Cn2cnc3c(c(S(C)(=O)=O)nn3C)c2=O)C2CC2)cc1 225589947 BHEPRSBSVNYWSU-UHFFFAOYSA-N 445.501 0.733 0 50 ICAA O=C(CCCCc1cn(C[C@@H](O)CO)nn1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 1875353841 HWTHQMKCDRJBQV-VQIMIIECSA-N 429.477 0.638 0 50 ICAA Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CC[P@](=O)(O)C[C@H]2[C@H]1OC(=O)CCC(=O)O 1501049232 KCFSGFWSTVMSHP-SPTALYHHSA-N 425.338 0.373 0 50 ICAA C[C@H](C(=O)N[C@@H]1C[C@H]2CC[C@H]1N(C(=O)c1cccc3c1CNC3=O)C2)N1C(=O)CCC1=O 1875334647 XPXXUYZRMXLCHH-XHSVMWQWSA-N 438.484 0.577 0 50 ICAA C[C@H]1CN(c2ccc(NC(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)cn2)C[C@@H](C)O1 252452557 OSXQFRCMANAFQM-DLTWYDFYSA-N 436.534 0.669 0 50 ICAA COc1nc(C(=O)N2Cc3nnc(C4CCOCC4)n3[C@H](Cc3cnc[nH]3)C2)nn1C 2356149868 XPIWWLOFLLGRRM-CQSZACIVSA-N 427.469 0.472 0 50 ICAA CC(=O)N1CCSc2ccc(NC(=O)C(=O)NCCN3CCCS3(=O)=O)cc21 2325728087 PLOVGHNPYFPQBQ-UHFFFAOYSA-N 426.520 0.235 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4nc(=NC5CC5)cc[nH]4)cc3C2=O)C(=O)N1 2325895571 DKVQQNWTVPBQNN-MRXNPFEDSA-N 434.456 0.164 0 50 ICAA CC(=O)N[C@@H]1[C@H](OC2CCCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 222721600 SBJACEBXNZEQNU-USYVTKNRSA-N 429.466 0.992 0 50 ICAA biogenic CC[C@@H]1CCO[C@@H]1C(=O)N1CCN(C(=O)c2cnn([C@@H]3CCS(=O)(=O)C3)c2)C[C@@H]1C 2325839316 PIDUQPAOLZYBEG-IDCNUPLLSA-N 438.550 0.731 0 50 ICAA COc1ccccc1CC(=O)N1CCc2c(c(C(=O)NCCN3CCOCC3)nn2C)C1 14537057 JZWSQXZTLWFHDF-UHFFFAOYSA-N 441.532 0.618 0 50 ICAA CC(=O)N[C@H]1CCCN(C(=O)Cn2cnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2)C1 253415573 LBJKSFVBSLPXKG-HOTGVXAUSA-N 436.513 0.714 0 50 ICAA COc1ccc(C(=O)N2CCC[C@H](C(=O)N3C[C@H](O)[C@H](O)[C@H](O)C3)C2)c2ccccc12 2325861021 CLSOBNKALDPVHI-CWWINAKGSA-N 428.485 0.626 0 50 ICAA CN1CCN(C(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)CC1 245255058 FECKGFUNQBTNPX-IYARVYRRSA-N 436.578 0.662 0 50 ICAA Cn1cc(N2CCN(C(=O)c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cn1 2325886979 PLJPCPCHWYMYHE-SFHVURJKSA-N 436.472 0.144 0 50 ICAA COc1cccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1 20518913 LRYUCWOYFDXSMR-UHFFFAOYSA-N 440.504 0.779 0 50 ICAA CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccc(Cl)cc2)CC1 8846457 GZHWGVLOHMFLFZ-UHFFFAOYSA-N 430.896 0.722 0 50 ICAA biogenic COCCN1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)CC1 11712756 NMJZUUNDVWDEOG-GOSISDBHSA-N 434.537 0.185 0 50 ICAA Cc1ccc(Cn2c(NCCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 19944091 LFCUWLJLMMWSHV-UHFFFAOYSA-N 426.521 0.925 0 50 ICAA Cn1ccnc1[C@](O)(CCNC(=O)[C@H]1Nc2ccccc2S(=O)(=O)N1)C(F)(F)F 727756406 ZFEIRNZOGFIFPQ-SWLSCSKDSA-N 433.412 0.406 0 50 ICAA NC(=O)CNC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ccccc1)C2 1857673395 IDPXYIBYGWKJCI-SELNLUPBSA-N 428.533 0.621 0 50 ICAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCCN2CCCCC2=O)cc(OC)c1 23339988 YKDHBDXCGYBFQB-IBGZPJMESA-N 432.521 0.523 0 50 ICAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3CCC(C(N)=O)CC3)cc2)n1 409416307 QDZOWBKURZRWIO-UHFFFAOYSA-N 432.506 0.722 0 50 ICAA COc1cc(CN2Cc3nc(C)n(C)c(=O)c3C2)ccc1OCC(=O)N1CCOCC1 824609177 SWVHCEQKFSWSSD-UHFFFAOYSA-N 428.489 0.851 0 50 ICAA CC(C)(C)[C@H]1CN(C(=O)C(=O)N2CCC[C@@H](c3cc(N4CCNCC4)n[nH]3)C2)CCO1 2325828670 NXNPGXZIVWCUAF-SJLPKXTDSA-N 432.569 0.799 0 50 ICAA Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O 626073 RCRCRUVCLIADOR-AWEZNQCLSA-N 449.895 0.364 0 50 ICAA NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1 2970490 KFEISXQUFMHPSG-UHFFFAOYSA-N 431.426 0.783 0 50 ICAA O=C(NCc1nnc2n1CCN(C(=O)Cc1ccc3c(c1)OCO3)CC2)[C@H]1CCOC1 11908882 LQOQHDAOLYTZNZ-HNNXBMFYSA-N 427.461 0.287 0 50 ICAA O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O 13881492 ACNLATLVHSOAEM-UHFFFAOYSA-N 445.347 0.123 0 50 ICAA COc1ccc(C(=O)N2CCC[C@H]2C(=O)OC[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c(OC)c1 1875359617 KYNFYKWCYCQYJN-ULQDDVLXSA-N 445.472 0.341 0 50 ICAA CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(CC)nc3C)CC2)c(C)n1 2803579 JZKKBZHZPRAPRU-UHFFFAOYSA-N 430.556 0.431 0 50 ICAA COCCC(=O)N1C[C@@H]2CN(S(=O)(=O)CCOc3ccccc3F)C[C@]2(CO)C1 1800410396 SPRGBXKJFXCVRQ-BEFAXECRSA-N 430.498 0.324 0 50 ICAA O=C1CCCN1CCC(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857718026 KNIMFTGLAOTDGG-UHFFFAOYSA-N 429.521 0.838 0 50 ICAA CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)C2(C)C1[C@H](C(=O)OCC)C(=O)[C@@H]2C(=O)OCC 104283006 QYAJLZLIZRFMEL-PIXDSEGOSA-N 440.445 0.492 0 50 ICAA CC(C)C[C@H](C(=O)N1CCN(S(=O)(=O)N(C)C)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 247982695 YBGLMXYTZFWNRF-BRWVUGGUSA-N 440.566 0.303 0 50 ICAA NC(=O)[C@H]1CCCN(C(=O)c2cn3c(n2)CCN(C(=O)c2ccc(O)c(F)c2)CC3)C1 1875251412 HRTPTLHGUYKMDD-AWEZNQCLSA-N 429.452 0.764 0 50 ICAA C[C@]1(C2CCN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)CC2)NC(=O)NC1=O 746013275 PXBLULJJYBKYSR-FGZHOGPDSA-N 439.472 0.217 0 50 ICAA O=C(Cn1ncc(O)nc1=O)NC[C@H](NC(=O)c1cc(C2CCC2)[nH]n1)c1ccccc1 2325826073 NTXVVBBGPRIMFK-KRWDZBQOSA-N 437.460 0.622 0 50 ICAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)CN2CCOC2=O)CCCN1 1875240721 GUVIEVGBLUDLCN-GOSISDBHSA-N 430.505 0.857 0 50 ICAA COC(=O)c1ccc2c(S(=O)(=O)NC3CN(c4nccn5nc(C)cc45)C3)ncn2c1 1875317813 JMTIWWIMPTWDSJ-UHFFFAOYSA-N 441.473 0.639 0 50 ICAA CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)N1)C(C(=O)OC)=C(N)Oc1ccccc12 1051054 AFMWWXJBFCYYSF-OAQYLSRUSA-N 430.413 0.560 0 50 ICAA O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCN(c2cncc3nnnn23)CC1 2325744212 YSDXABSVWBTJBO-UHFFFAOYSA-N 448.534 0.328 0 50 ICAA Cn1nc(C(=O)N2C[C@]34CCC[C@]3(C2)CN(C(=O)[C@H]2CCc3nn[nH]c3C2)C4)cc1O 2332239599 XAJPVPTVJXOIDG-JDORSLCVSA-N 425.493 0.504 0 50 ICAA CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)O 256068936 WLDVPWVIEXLOPP-FQLMCAECSA-N 432.587 0.329 0 50 ICAA O=c1cc(-c2ccccc2)oc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 33833997 WTYYPLMAODUDGW-QOUKUZOOSA-N 432.381 0.050 0 50 ICAA O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 245257256 XWNAYLYBSPNMCI-KBAYOESNSA-N 435.546 0.642 0 50 ICAA Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CCc3ccccc3)s2)n(C)c1=O 1114671 CJNCYGPKHPECTP-UHFFFAOYSA-N 425.474 0.709 0 50 ICAA CCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1857737250 CVMQYXZKUCDDFM-WCQYABFASA-N 425.536 0.487 0 50 ICAA CCc1noc([C@]2(O)CCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)C2)n1 225527974 DRWYANASYBEBQU-NRFANRHFSA-N 427.461 0.609 0 50 ICAA COC(=O)c1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)no1 241160569 JYILMXPDFOFFIF-UHFFFAOYSA-N 425.419 0.743 0 50 ICAA C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)NCc1cc(F)ccc1N1CCOCC1 476096987 ZGHSYTQTLPVQKZ-NRFANRHFSA-N 448.495 0.894 0 50 ICAA Cn1cc(-c2ccc(N3CCC[C@H](C(=O)Nc4ccc(S(N)(=O)=O)cc4)C3)nn2)nn1 2325899582 LXYRHJJUNNAEKM-ZDUSSCGKSA-N 442.505 0.775 0 50 ICAA C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)NCc1cc(F)ccc1N1CCOCC1 476096996 ZGHSYTQTLPVQKZ-OAQYLSRUSA-N 448.495 0.894 0 50 ICAA CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O 1857526201 XRARAKHBJHWUHW-IIOUYAOXSA-N 437.577 0.502 0 50 ICAA O=C1CC[C@H](N2C(=O)c3ccc(CCCN=c4[nH]cnc5c4CCC5)cc3C2=O)C(=O)N1 2325896161 SCACEQWGYDDYRF-SFHVURJKSA-N 433.468 0.833 0 50 ICAA Cc1ccc(OC[C@H](O)Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)cc1C 170624392 GQRDJVLVTQPPDO-LSDHHAIUSA-N 431.493 0.283 0 50 ICAA O=C(c1n[nH]cc1Cl)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCO)C1 2100482983 KDNQUKJOPDUSOT-QEEYODRMSA-N 439.944 0.505 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12 59730152 SGEWCQFRYRRZDC-WMJIZHEVSA-N 432.381 0.092 0 50 ICAA biogenic CC(C)[C@H](O)Cc1cn(Cc2ccccc2C(=O)NCCNC(=O)c2cc[nH]n2)nn1 1875316337 KBFZXRVUJIHNHS-LJQANCHMSA-N 425.493 0.769 0 50 ICAA CN(CC(=O)NC[C@@](C)(NC(=O)C[C@@]1(C)CCS(=O)(=O)N1)C1CC1)c1ccccc1 1875344205 HDJHKULIFYXBEM-NHCUHLMSSA-N 436.578 0.996 0 50 ICAA O=C1CC[C@H](N2Cc3c(cccc3-c3ccc(C(=O)O)c(-n4cnnn4)c3)C2=O)C(=O)N1 1875355916 GVQHGIZXHAVIOU-INIZCTEOSA-N 432.396 0.789 0 50 ICAA CN(CCCCN(C)C(=O)C1([C@@H]2CCC(=O)NC2)CCC1)C(=O)CCc1nc(=N)[nH][nH]1 2325876023 IOHJMPBEMRQFJF-OAHLLOKOSA-N 433.557 0.543 0 50 ICAA O=C(c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1)N1CCSCC1 169772487 SPMWLBIUHCBKQK-UHFFFAOYSA-N 437.543 0.875 0 50 ICAA Cc1c(C)[n+]([O-])c([C@@H](c2c(F)cccc2Cl)C2C(=O)NC(=O)NC2=O)n1-c1nc[nH]n1 409415428 HOJVAFKIHCGBDW-LBPRGKRZSA-N 447.814 0.752 0 50 ICAA COC1(CNC(=O)CC2CC(=O)NC(=O)C2)CN(C(=O)CCSc2ccccc2)C1 1875346252 XPZPIYUWGHJFNU-UHFFFAOYSA-N 433.530 0.955 0 50 ICAA NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325896472 ZFWLFYVWVXBEHY-MOPGFXCFSA-N 446.463 0.500 0 50 ICAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)NC4(C(=O)O)CCCC4)c3C2=O)C(=O)N1 2325896974 LNTZNAXLXSEGAI-ZDUSSCGKSA-N 442.428 0.013 0 50 ICAA CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCN1CCOCC1 1311508 GXADJOUMPVUONN-UHFFFAOYSA-N 426.521 0.398 0 50 ICAA Cc1cc(Cl)c(C(=O)N2CC3(CN(C(=O)CN4CCC(=O)NC4=O)CCO3)C2)s1 1875321992 DXTZEYWUPSQHQK-UHFFFAOYSA-N 440.909 0.705 0 50 ICAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 19782532 PAZZQJRWMALTAX-GOSISDBHSA-N 445.497 0.975 0 50 ICAA Cc1nn[nH]c1Cn1cc(CO[C@@H](C)C(=O)N[C@@](C)(CC(=O)O)c2ccncc2)nn1 1875354213 RGALBFFQGWAGRT-DJJJIMSYSA-N 428.453 0.559 0 50 ICAA NC(=O)C1(C(=O)NC[C@@H]2CC3(CCOCC3)CN2C(=O)c2cnn3cccnc23)CC1 1875389525 RHZHPXXEGOGFAW-AWEZNQCLSA-N 426.477 0.122 0 50 ICAA CN(C)c1cc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)ncn1 2325886792 JFTJTXRNQSBVQX-OAHLLOKOSA-N 437.460 0.625 0 50 ICAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 1131092 HLNATPUAESSDAU-UHFFFAOYSA-N 448.505 0.103 0 50 ICAA C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CCN1CC(C)(C)O 170602678 FLJHKZIOTXTMKN-MRXNPFEDSA-N 425.551 0.625 0 50 ICAA CCC[C@H](O)CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 225477109 OMJNTHWJDYFDFX-KRWDZBQOSA-N 425.551 0.885 0 50 ICAA COc1cccc([C@@]2(CC(=O)N3CCN(C)[C@H](C)C3)CC(=O)N(CCN(C)C)C2=O)c1 299770933 SPQHCDYKNNVLMU-UZUQRXQVSA-N 430.549 0.806 0 50 ICAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCSc2ccc3c(c2)OCCO3)C[C@H]1O 1529191720 DBSMMFHNXISXOW-DZGCQCFKSA-N 430.548 0.651 0 50 ICAA CN1CCCN([C@@H]2CCC[C@@H]2NC(=O)CNS(=O)(=O)c2c(F)cccc2F)CC1 2325735662 CDQCUPITCSJBTQ-DLBZAZTESA-N 430.521 0.918 0 50 ICAA CC(C)(C)[C@H]1CN(C(=O)C(=O)N2CCC[C@H](c3cc(N4CCNCC4)n[nH]3)C2)CCO1 2325828669 NXNPGXZIVWCUAF-FUHWJXTLSA-N 432.569 0.799 0 50 ICAA Cn1cnc(S(=O)(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)[C@@H]2C[C@@H]2F)CCO3)c1 2332238159 BFOVXXGRPDEPKD-PMJIUSBBSA-N 448.542 0.763 0 50 ICAA CCOCC1CCN(S(=O)(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325899232 WGJBOOBQSZAVBO-QGZVFWFLSA-N 449.529 0.885 0 50 ICAA CC(C)NC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12382573 BJFXMOAUWUBAST-UHFFFAOYSA-N 432.546 0.787 0 50 ICAA C[C@H](NC(=O)CN1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1)c1ccc2c(c1)CCCC2 252476911 DRJRIWQCNCXAAM-ORYQWCPZSA-N 435.590 0.518 0 50 ICAA COc1cc2nc(N3CCN(S(=O)(=O)Cc4ccon4)CC3)nc(N)c2cc1OC 462951139 FYFWKYDYSBCOQV-UHFFFAOYSA-N 434.478 0.869 0 50 ICAA COC(=O)c1nn(-c2ccccc2)cc1OC[C@H](O)CN1CCc2onc(CO)c2C1 1875356883 XQYUAXAYVXISTM-OAHLLOKOSA-N 428.445 0.937 0 50 ICAA COCCN1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cc(OC)cc(OC)c2)CC1 14976584 RMPXBAMETVIXSX-HXUWFJFHSA-N 434.537 0.185 0 50 ICAA O=C(CCn1cnnn1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 22852489 QPBMLJPZAHJREE-GOSISDBHSA-N 427.509 0.601 0 50 ICAA C[C@@H]1O[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O 256007365 VQUPQWGKORWZII-RDVLQZRZSA-N 434.397 0.333 0 50 ICAA biogenic O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC[C@H]5CNC[C@H]54)cccc3C2=O)C(=O)N1 2325897575 ZMQDZIUFCGNPDR-IAOVAPTHSA-N 426.473 0.037 0 50 ICAA O=C(N[C@H]1CC(=O)N(C2CN(C(=O)C3SCCCS3)C2)C1)[C@H](O)c1ccccc1 1875346285 YRHSKHZLITYKHX-WMLDXEAASA-N 435.571 0.844 0 50 ICAA CC(C)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCC(N)=O)n1cc(-c2cnc(=N)[nH]c2)nn1 1875354106 RBPYQZCYPCJEMD-UKRRQHHQSA-N 432.485 0.350 0 50 ICAA O=C1NCC[C@@H]1C(=O)NC[C@H]1CN(C(=O)Cc2ccc3nn[nH]c3c2)Cc2ccccc21 1875360760 LCRZHZFBWQSPRQ-WMZOPIPTSA-N 432.484 0.879 0 50 ICAA O=C(CCn1nnnc1CN1CCOCC1)NC[C@@H](c1ccc(F)cc1)N1CCCC1 19221333 LHDSWWYRZJDYPD-IBGZPJMESA-N 431.516 0.988 0 50 ICAA CN1CCN(c2cc(CNC(=O)C(=O)Nc3cc(-c4cnn(C)c4)nn3C)ccn2)CC1 2325749929 UTMDFBSUARWBRL-UHFFFAOYSA-N 437.508 0.222 0 50 ICAA COc1ccc(Cl)c(C(=O)N2CCC(O)([C@H](C)NC(=O)CSCC(N)=O)CC2)n1 1875347541 PCJFJHSEJRLQIG-NSHDSACASA-N 444.941 0.434 0 50 ICAA Cn1c(O)nc(N2C[C@H]3CC[C@H]2[C@@H]2CN(C(=O)Cc4ccc5nn[nH]c5c4)C[C@H]32)cc1=O 1875389301 JIOVBMXUMWCEKE-ADAWSYLGSA-N 435.488 0.673 0 50 ICAA CC(=O)N[C@@](C)(C(=O)N1CCC2(CC1)NC(=O)[C@@H](C)O2)c1ccc(S(C)(=O)=O)cc1 2325829398 IZXRTNRCVHQTRH-BFUOFWGJSA-N 437.518 0.295 0 50 ICAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)N3C[C@H](O)[C@H](O)[C@H](O)C3)C2)c2ccccc12 2325861022 CLSOBNKALDPVHI-ZATISSGFSA-N 428.485 0.626 0 50 ICAA O=C(O)CN(CCN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12)CC(=O)O 2900666 HUCTWCMKDVBWMH-UHFFFAOYSA-N 440.430 0.449 0 50 ICAA CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2C)CC1 16625139 QILYJQCTTYZJEX-SFHVURJKSA-N 445.520 0.425 0 50 ICAA CCc1ccc(OC[C@@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 626097 YZZWWLUZXNVFTO-INIZCTEOSA-N 443.504 0.273 0 50 ICAA COCCN1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cc(OC)cc(OC)c2)CC1 14976582 RMPXBAMETVIXSX-FQEVSTJZSA-N 434.537 0.185 0 50 ICAA COc1ccc(CN2CCc3nnc(CNC(=O)[C@H]4CCC(=O)N4)n3CC2)c(C)c1C 14980516 PKSZBHZXRLHIBP-QGZVFWFLSA-N 426.521 0.857 0 50 ICAA COC(=O)c1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 18137102 LCQGYLNDPZADMN-QGZVFWFLSA-N 431.470 0.585 0 50 ICAA CON(C)C[C@@H](O)Cn1cc(NC(=O)Nc2ncc(C[C@@H]3COCCO3)s2)cn1 2325826468 BXCRMIBCHFXVOT-ZIAGYGMSSA-N 426.499 0.796 0 50 ICAA NCCCCCCNC(=O)COc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1592082874 CLCAGXGZYYPIPR-CQSZACIVSA-N 430.461 0.102 0 50 ICAA CC(F)(F)CNC(=O)c1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 2325898716 WVHMWMASDXIUHH-CQSZACIVSA-N 432.387 0.413 0 50 ICAA CCOC(=O)[C@@](O)(CC(=O)OC)[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1 43763062 PHSPTAQOLVJODR-CQSHLORDSA-N 426.462 0.942 0 50 ICAA C[C@H](O)CN1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C1 225392474 OQSMBNGTVVLSAD-MSOLQXFVSA-N 427.567 0.473 0 50 ICAA Cc1nn(CC(=O)N=[S@]2(=O)CCCN(C(=O)[C@H]3CCO[C@H](C(C)C)C3)CC2)c(=O)o1 2332238741 JRZDFXOBJDIYBM-JDWNHOKZSA-N 442.538 0.823 0 50 ICAA Cn1c(O)nc(N2C[C@H]3CC[C@H]2[C@@H]2CN(C(=O)Cc4ccc5nn[nH]c5c4)C[C@@H]32)cc1=O 1875389303 JIOVBMXUMWCEKE-FSZRXZPDSA-N 435.488 0.673 0 50 ICAA CS(=O)(=O)N1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2100533954 MVKTWRZLPUWSGF-SGXKBVARSA-N 446.573 0.884 0 50 ICAA COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CNC[C@@H]1NC2=O 2356161073 FGDKZFLQOBUNFJ-YWZLYKJASA-N 427.457 0.862 0 50 ICAA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)CN1CCN(c2ncccn2)CC1 1506420196 XXIHNQXQWIKUIB-MRXNPFEDSA-N 433.538 0.410 0 50 ICAA COC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1 100089059 ZYEJBPXVLNHPMM-SFHVURJKSA-N 442.516 0.911 0 50 ICAA CC[C@@H](CO)NS(=O)(=O)c1cccc2c(S(=O)(=O)N[C@@H](CC)CO)cccc12 231419274 RMWHCRSOTOSJJR-KBPBESRZSA-N 430.548 0.938 0 50 ICAA COC(=O)c1cc(NC(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)nn1C 1467158403 OKMWXTVBTDRLEG-UHFFFAOYSA-N 426.477 0.946 0 50 ICAA O=C1CC[C@H](N2Cc3c(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897169 PZGZUHOIXQHOFU-MSOLQXFVSA-N 435.436 0.873 0 50 ICAA C[C@@H]1CN(C(=O)c2c[nH]n3c2nc(=O)c2ccccc23)CCN1c1nccn2cnnc12 434497271 CWXPDDTVETUDGL-CYBMUJFWSA-N 429.444 0.964 0 50 ICAA COC(=O)c1c(-c2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)cnn1C 1875357154 ZZCVKWOIKDQMEZ-INIZCTEOSA-N 449.427 0.215 0 50 ICAA O=C1CC[C@@](CNC(=O)C(=O)NC[C@]2(c3ccccc3)CCC(=O)N2)(c2ccccc2)N1 2325816828 ALINMHDXYJEQFT-PSWAGMNNSA-N 434.496 0.830 0 50 ICAA Cc1nc[nH]c1CNc1cc(C(=O)N2CCC[C@@H](C(N)=O)C2)cc(S(=O)(=O)N(C)C)c1 14535272 RIMPLGXVDXNWKA-CQSZACIVSA-N 448.549 0.918 0 50 ICAA CCN1CCN(C[C@H](O)COc2ccc(CNCCN3CCOC3=O)cc2OC)CC1 20539274 SZTBYPBCLJVZJQ-IBGZPJMESA-N 436.553 0.614 0 50 ICAA CNC(=O)[C@H]1CN(C(=O)C(=O)N[C@H](C)c2nnc3n2CCCCC3)c2ccccc2O1 496770910 NTYUCFRCJHUGDY-CZUORRHYSA-N 426.477 0.722 0 50 ICAA Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O 626076 RCRCRUVCLIADOR-CQSZACIVSA-N 449.895 0.364 0 50 ICAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)(c2ccccc2F)C1=O 14989028 GXSLLRBJXONTMJ-QMHKHESXSA-N 445.491 0.940 0 50 ICAA CO[C@@H]1[C@@H](CO)O[C@@H](Oc2ccc3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H]1O 35902015 JEXKNAFABTYXEB-ZGJYDULXSA-N 430.409 0.998 0 50 ICAA O=C1N[C@H]2CN(C(=O)C3CCOCC3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952857023 VVYMVVFATOKVNW-WMZOPIPTSA-N 442.476 0.018 0 50 ICAA COc1ccc([C@H](CC(=O)NCCS(N)(=O)=O)c2c(O)n3ccccc3nc2=O)cc1 1776111230 HROJWIUCRXBDHA-HNNXBMFYSA-N 446.485 0.335 0 50 ICAA Cc1nn[nH]c1Cn1cc(CO[C@@H](C)C(=O)N[C@](C)(CC(=O)O)c2ccncc2)nn1 1875354214 RGALBFFQGWAGRT-ORAYPTAESA-N 428.453 0.559 0 50 ICAA NC(=O)CNC(=O)c1n[nH]cc1NC(=O)c1cnn(-c2ccccc2Br)c1 2325840627 JDKSGTGLUVKQJM-UHFFFAOYSA-N 432.238 0.825 0 50 ICAA CC(C)(C)[C@@H](NC(=O)CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325896686 DNUXEJWWYYDOKI-LRDDRELGSA-N 444.444 0.115 0 50 ICAA Cc1cc(=NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc[nH]1 2325896386 XNDZLTFZIZQAKY-GOSISDBHSA-N 449.467 0.967 0 50 ICAA CCOCC1CCN(S(=O)(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325899231 WGJBOOBQSZAVBO-KRWDZBQOSA-N 449.529 0.885 0 50 ICAA O=C(NC[C@@H]1CN(C(=O)c2cnn[nH]2)CC[C@]12CCOC2)c1cnc2c(=O)[nH]ccc2c1 2332239510 BDJSHEKTXZLRKN-QVKFZJNVSA-N 437.460 0.340 0 50 ICAA COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13761324 ABRULANJVVJLFI-DGHBBABESA-N 446.408 0.395 0 50 ICAA biogenic,in-vitro C[C@@H]1CN(c2ccc(NC(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)cn2)C[C@@H](C)O1 252452556 OSXQFRCMANAFQM-ANQUJSFKSA-N 436.534 0.669 0 50 ICAA CC[C@@H](C)n1cnc(S(=O)(=O)N2CCC([C@H](O)c3cn(C)c(=O)n(C)c3=O)CC2)c1 1875252675 DVQOBUQEDZETTJ-DYVFJYSZSA-N 439.538 0.386 0 50 ICAA O=C(C[C@@H]1CCCC(=O)N1)NC[C@@H]1CC2(CCC2)CN1C(=O)c1ccn2c(O)nnc2c1 1875361290 RIBYDIHFXKRBNF-HOTGVXAUSA-N 440.504 0.995 0 50 ICAA Cn1cc(N2CC[C@H](NC(=O)N3C[C@H](C[C@@H]4COCC(=O)N4)c4ccccc43)C2=O)cn1 497593067 WRVVZXFONJZTOB-DAYGRLMNSA-N 438.488 0.744 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)c4cnc5ccccn45)ccc3C2=O)C(=O)N1 2325897286 TWAWQCBKEIQMSC-OAHLLOKOSA-N 439.453 0.896 0 50 ICAA O=C1CC(C(=O)N2C[C@]34CCCC[C@]3(C2)CN(c2cc(=O)n3ccccc3n2)C4)CC(=O)N1 1875359250 ZEFMEUXLPDCVLM-DNQXCXABSA-N 449.511 0.956 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 4095704 MYXNWGACZJSMBT-VJXVFPJBSA-N 432.381 0.092 0 50 ICAA biogenic,in-vitro CCOC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C(N)=O)c1C 16483351 CQFZEIMVBOYCQJ-UHFFFAOYSA-N 432.506 0.883 0 50 ICAA COCCCS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)S(C)(=O)=O)CC1 1875264029 PMFGICSTKIAYPP-KRWDZBQOSA-N 432.564 0.153 0 50 ICAA CCN(C)C(=O)[C@@H]1CSCN1C(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1 469389994 BTJUMGQYSNFEDG-DOMZBBRYSA-N 440.547 0.067 0 50 ICAA O=C(c1cnccn1)N1C[C@@H]2CN(S(=O)(=O)c3ccc(Cl)s3)C[C@]2(CO)C1 1775983250 JIGZSXLEVJNHLC-BZNIZROVSA-N 428.923 0.947 0 50 ICAA CC(=O)N1CCN(Cc2cn([C@H]3C[C@H](C(=O)N4CCC[C@@H]4[C@@H](C)C(=O)O)C3)nn2)CC1 1875354057 PKUURLQGPXLZAK-YCEFEEMOSA-N 432.525 0.605 0 50 ICAA O=C(N1CCOC[C@H](n2cncn2)C1)C1(n2cc(-c3cncs3)nn2)CCOCC1 1875358529 ZCMBBKPRNBBXEF-CQSZACIVSA-N 430.494 0.599 0 50 ICAA COc1ccc(CN(CC(=O)O)C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)cc1OC 2325747526 CALJKKUENKGNPO-AWEZNQCLSA-N 429.495 0.724 0 50 ICAA CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC[C@@H]3C(=O)NC[C@H]32)c1 170610491 TUIFBISUSSBDFJ-MAUKXSAKSA-N 436.534 0.124 0 50 ICAA Cc1nc2nc(N)nn2c(C)c1CCC(=O)NC[C@H]1CCCN(c2nccn3cnnc23)C1 433252009 KXNNNKHVHMNUMM-OAHLLOKOSA-N 449.523 0.726 0 50 ICAA Cn1c(=O)nc(O)c2cc(C(=O)N3C[C@@H](C[C@@H]4COCC(=O)N4)c4ccccc43)cnc21 488865793 LCRLKBWRBHBERQ-ZIAGYGMSSA-N 435.440 0.683 0 50 ICAA O[C@@H](c1cnn(-c2ccccc2)n1)[C@@H](O)[C@H](O)CN1CCC[C@H](c2n[nH]c(C3CC3)n2)C1 1875254918 XDLXOORWTJKHPX-LDTOTXGLSA-N 439.520 0.898 0 50 ICAA Cn1c(=O)n(C)c2cc(CNC(=O)[C@H]3CCC(=O)N(CCN4CCOCC4)C3)ccc21 14948329 DLJNNEOTSIOAHO-KRWDZBQOSA-N 429.521 0.064 0 50 ICAA COC(=O)[C@@H]1CCO[C@H]1C(=O)N[C@@H](CNC(=O)CNC(=O)c1ccco1)c1ccccc1 1875360071 YFGNIMJGLSKAKI-JTDSTZFVSA-N 443.456 0.561 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)NCc4ccc5nonc5c4)cc3C2=O)C(=O)N1 2325886983 PPFYYZCLQCWJKW-SFHVURJKSA-N 448.439 0.983 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2C[C@H](O)COc1ccc(Cl)cc1 2055843 ZXESKNOSJXNHPP-JTQLQIEISA-N 439.881 0.094 0 50 ICAA COc1ccc(S(=O)(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1 2851573 ZAINVSRKGLRIOJ-UHFFFAOYSA-N 446.532 0.531 0 50 ICAA Cn1cnc(S(=O)(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)[C@H]2C[C@H]2F)CCO3)c1 2332238158 BFOVXXGRPDEPKD-KKUCHWMYSA-N 448.542 0.763 0 50 ICAA O=C(CN1Cc2ccccc2C1=O)NCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325886764 IJUVRKDNIYONIA-IBGZPJMESA-N 446.463 0.720 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Cl)c(C)nn3C)[C@H]2SC1 9201607 LJSRYNMAEYOESR-MEBBXXQBSA-N 428.854 0.297 0 50 ICAA Nc1cccc(C(=O)N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCO)C2)n1 2100556477 AWVGOWRVIGRKFQ-HYFFOGBASA-N 431.537 0.106 0 50 ICAA COc1ccc(CN2C(=O)[C@@H](CC(=O)N[C@@H](CO)CCSC)N=C2O)cc1OC 252550640 SWBDARKBSHTWJT-ZIAGYGMSSA-N 425.507 0.949 0 50 ICAA COCCO[C@@H]1CCN(C(=O)C(=O)NCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)C1 1776002224 NSIPBRJKRGWTSP-RBUKOAKNSA-N 433.505 0.476 0 50 ICAA CO[C@@H]1CN(CCCN2CCCC2=O)C(=O)CN(C(=O)c2cc(C(F)(F)F)n[nH]2)C1 14533522 MKQLKSVOLSSBPF-GFCCVEGCSA-N 431.415 0.740 0 50 ICAA O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 61718118 HPIIHUHYGQICEM-HNNXBMFYSA-N 434.493 0.381 0 50 ICAA CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN2C(=O)N(C)C[C@H]2C1 225640456 YRKFHQUDMPQOGX-ZFWWWQNUSA-N 444.554 0.804 0 50 ICAA CCN(C(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O 254750792 CCNRBHFAXXRYLT-INDMIFKZSA-N 447.437 0.102 0 50 ICAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccn2c(O)nnc2c1)[C@H]1CCOC1 1875359786 QAQUZMPKXSSWND-HOTGVXAUSA-N 429.477 0.599 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)c4ccc5c(c4)OCO5)ccc3C2=O)C(=O)N1 2325897262 SKNYLDWENQTWIP-OAHLLOKOSA-N 443.437 0.977 0 50 ICAA COc1ccc2c(c1)OCCn1cc(nn1)CCC(=O)N1CCC[C@@](O)(CNC2=O)C1 1704317210 GGJWDSMEPPUFFI-OAQYLSRUSA-N 429.477 0.395 0 50 ICAA Cc1c(S(=O)(=O)N[C@@H]2C[C@@H]3CN(c4ccccn4)CCN3C2=O)coc1C(=O)N(C)C 1875391964 PVSPGSYOQLHNGJ-HUUCEWRRSA-N 447.517 0.453 0 50 ICAA Cn1nnc2cc(C(=O)NCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)ccc21 2325887213 YFGKVPOSWASDJS-SFHVURJKSA-N 432.440 0.659 0 50 ICAA Cc1noc(C[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)C2)n1 1875343454 JOAIYJPDQZQNQP-CYBMUJFWSA-N 433.490 0.572 0 50 ICAA CN1CCC(N2CC[C@@H](NC(=O)C(=O)NCC3(c4ccc5c(c4)OCO5)CC3)C2)CC1 2325722644 IWKWKRLXLPEFKV-QGZVFWFLSA-N 428.533 0.848 0 50 ICAA Cc1c(C)[n+]([O-])c([C@H](c2ccc(F)c(F)c2)C2C(=O)NC(=O)NC2=O)n1-c1nc[nH]n1 409415347 BPNURCSJFZTWED-GFCCVEGCSA-N 431.359 0.238 0 50 ICAA O=C(N[C@H](CO)CCO)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 2325861039 CWVYSOZAGKIHQL-DZGCQCFKSA-N 435.340 0.852 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4cccc5c4CNC5=O)cc3C2=O)C(=O)N1 2325886811 KJFYQKNYCOMDLG-SFHVURJKSA-N 432.436 0.621 0 50 ICAA C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 252517292 DXZXBEFWPCTDPG-MDYRTPRTSA-N 448.589 0.857 0 50 ICAA Cc1ccccc1OC[C@H](O)Cn1c(S[C@@H](C)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 2274649 RWSAQADRSHAMDF-NWDGAFQWSA-N 434.474 0.737 0 50 ICAA CN(C(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O)[C@H]1CS(=O)(=O)C[C@@H]1O 1616117700 JSADVGDNCQPIQE-PMACEKPBSA-N 441.509 0.604 0 50 ICAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(OC)ccc1OC)c(=O)n2C 12445471 MEZOWEGNGNICBR-UHFFFAOYSA-N 442.428 0.846 0 50 ICAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1ccn(C)c(=O)c1)CCCNC2=O 1857706957 UWKNEDKCRRVJIA-UHFFFAOYSA-N 442.472 0.165 0 50 ICAA CN(C)c1cc(C(=O)N2C[C@H](NC(=O)CCN3CCCS3(=O)=O)C(C)(C)C2)ccn1 1875387255 XZOJRNFDWZPZDZ-INIZCTEOSA-N 437.566 0.540 0 50 ICAA O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 13543704 JBFOLLJCGUCDQP-ZFORQUDYSA-N 446.364 0.142 0 50 ICAA biogenic,in-vivo COC(=O)c1coc(CN2CCCNC(=O)c3ncccc3OCCNC(=O)CCC2)n1 1857701175 FHVUZKCVCAECHG-UHFFFAOYSA-N 445.476 0.767 0 50 ICAA O=C(NCCn1nc2ccccn2c1=O)NC[C@H](O)c1cc(Cl)c2c(c1)OCCO2 1875259994 UNSWYKSJXWMVHT-AWEZNQCLSA-N 433.852 0.953 0 50 ICAA NC(=O)c1cccc(C(=O)N2CCc3ccccc3[C@@H]2CNC(=O)c2ccc(O)nn2)n1 1875361010 ORFSTVZGROOQBH-SFHVURJKSA-N 432.440 0.846 0 50 ICAA O=C(COC(=O)[C@]1(O)CCc2cc(Br)ccc2C1)N[C@@H]1CCCCNC1=O 2325823684 AOKWKVJCXXXFFD-BEFAXECRSA-N 439.306 0.997 0 50 ICAA CC1(C)OC[C@@H](CNC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)O1 2325896154 SBKRFSDTICFFCJ-GDBMZVCRSA-N 430.461 0.398 0 50 ICAA Cc1cc(C)n(-c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2CC(C)C)n1 22768299 SMMOSRQLDCGTFB-UHFFFAOYSA-N 429.525 0.687 0 50 ICAA C[C@H]1CN(C(=O)CN(C)CCCCN(C)CC(=O)N2C[C@H](C)O[C@H](C)C2)C[C@H](C)O1 2325733300 KVXKDOQBAWZIAD-LWYYNNOASA-N 426.602 0.902 0 50 ICAA O=C1CC[C@H](N2Cc3c(NC(=O)CN4C(=O)Cc5ccccc54)cccc3C2=O)C(=O)N1 2325895964 NPICKTXRTKTCNF-SFHVURJKSA-N 432.436 0.975 0 50 ICAA CC1(C)OC[C@H](CNC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)O1 2325896155 SBKRFSDTICFFCJ-GOEBONIOSA-N 430.461 0.398 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@H]4C[C@H](n5cnnc5)C4)cc3C2=O)C(=O)N1 2325901187 XFQXVUPAASNVQD-ZOBUZTSGSA-N 438.444 0.669 0 50 ICAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2C 12445511 VFWWCRFDEFQAHD-UHFFFAOYSA-N 440.412 0.600 0 50 ICAA CCOCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3ccn(C(F)F)n3)CC2)[C@H]1O 1704310527 ZPGQCJPRFZRION-FUHWJXTLSA-N 430.452 0.946 0 50 ICAA O=C(Cn1nnnc1[C@@H](c1ccccc1)N1CCOCC1)NCc1cn2c(n1)SCC2 827864111 WFGSLYLRKIDZSA-GOSISDBHSA-N 440.533 0.713 0 50 ICAA COCC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccc4nc(O)sc4c3)C[C@]2(CO)C1 1772813420 ABYLXCOXCWTRPG-GTNSWQLSSA-N 427.504 0.090 0 50 ICAA CCCc1cc(N2CCN(c3nccn4c(C)nnc34)CC2)n2nc(C(=O)OC)nc2n1 2325747849 GKLGSPCUNVXOGB-UHFFFAOYSA-N 436.480 0.936 0 50 ICAA Cn1[nH]c(=NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1C1CC1 2325886568 ASUPVGNLSUJPRW-INIZCTEOSA-N 436.472 0.802 0 50 ICAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCO 245255215 GDIQVLDMJGPEIA-KKUMJFAQSA-N 429.514 0.524 0 50 ICAA COCCO[C@H]1CCN(C(=O)C(=O)NCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)C1 1776002223 NSIPBRJKRGWTSP-OALUTQOASA-N 433.505 0.476 0 50 ICAA C[C@H](NC(=O)c1ccc(Cn2cc(-c3cccc(C(=O)O)n3)nn2)o1)C(=O)NCCF 1875356013 RACDWSRSEHLNIA-NSHDSACASA-N 430.396 0.884 0 50 ICAA CC1(C)CC(=O)NC[C@@H]1C(=O)N1CCC[C@H]2CN(C(=O)c3ccc4nnc(O)n4c3)C[C@H]21 1875361635 XLZJEPQMIOOQJX-NUEKZKHPSA-N 440.504 0.660 0 50 ICAA O=C(NCc1nc[nH]n1)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1cnccn1)C2 2100539587 PCKLMZMLXBZGIN-LLGFUMIMSA-N 426.525 0.609 0 50 ICAA CCC[C@@H]1NC(=O)c2ccc(C)c(c2)OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952865008 KYRYDADDBREJLQ-PBHICJAKSA-N 428.493 0.699 0 50 ICAA Cc1ccn2ncc(C(=O)N[C@H](C)CN(C)C(=O)c3nnn([C@@H]4CCOC4)c3C)c2n1 2325827711 OAODPYSKAQTJGT-UKRRQHHQSA-N 426.481 0.790 0 50 ICAA O=C(CN1CCN([C@H]2CCCN(Cc3ccccc3)C2=O)CC1)NCC(=O)N1CCCC1 170593420 HPHUPDHUCXXXFF-NRFANRHFSA-N 441.576 0.534 0 50 ICAA Cc1cc(C(=O)N[C@H](C)c2cccc(NS(C)(=O)=O)c2)nc2c1c(=O)n(C)c(=O)n2C 737794161 NDKWQNQXVNYBMN-GFCCVEGCSA-N 445.501 0.803 0 50 ICAA Cn1nnc(=NS(=O)(=O)c2cccc(NC(=O)C(=O)c3ccc(Cl)s3)c2)[nH]1 1875316937 JGYZXSTXPYPTAU-UHFFFAOYSA-N 426.867 0.969 0 50 ICAA O=C(CN1CCOC1=O)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2cccnc2)C1 14542686 XYASQFOODBOMKM-IBGZPJMESA-N 446.504 0.516 0 50 ICAA CCN1CCN(CC(=O)N2CCC[C@@H](CNS(=O)(=O)c3ccc(OC)cc3)C2)CC1 20997647 RBQJVXHWCPCBAL-SFHVURJKSA-N 438.594 0.850 0 50 ICAA CN(CCN1CCOC(C)(C)C1)C(=O)[C@@H]1C[C@H]1C(=O)N(C)CCN1CCOC(C)(C)C1 2325743967 MECDOBVKYBXIAJ-RTBURBONSA-N 438.613 0.761 0 50 ICAA Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccccc1F 20052184 FDMUGBOXSROHIW-UHFFFAOYSA-N 426.452 0.918 0 50 ICAA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)COc1ccc(-n2cnnn2)cc1 1506415430 NTRVFYPZTUPLHF-OAHLLOKOSA-N 431.478 0.853 0 50 ICAA O=C(CCn1ccccc1=O)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857677857 PAEAIFVSQXTBMV-FQEVSTJZSA-N 430.549 0.704 0 50 ICAA COC(=O)c1cc(CNC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)n2c1CCCC2 2325870076 IJDCVGAMNQJAAG-INIZCTEOSA-N 432.521 0.408 0 50 ICAA CC(C)(C)S(=O)(=O)CC(=O)N1Cc2ccccc2C[C@H]1CNC(=O)C1(C(N)=O)CC1 1875359471 FDBKGSQDNLAMHI-INIZCTEOSA-N 435.546 0.535 0 50 ICAA CN(C(=O)c1ccc([C@@H]2CCC(=O)N2)cc1)C1CCN(C(=O)Cc2nc(=N)[nH][nH]2)CC1 2325875789 BZPBGLHWDHNPGH-INIZCTEOSA-N 425.493 0.474 0 50 ICAA C[C@H]1CN(C(=O)CN(C)CCCCN(C)CC(=O)N2C[C@@H](C)O[C@H](C)C2)C[C@@H](C)O1 2325733301 KVXKDOQBAWZIAD-WTGUMLROSA-N 426.602 0.902 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(CC3CC3)CC2)cc1OC 12595259 FOYHRKVBBOIETD-LJQANCHMSA-N 430.549 0.949 0 50 ICAA COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1 20819157 NZTCDPLFDOTHPK-UHFFFAOYSA-N 429.514 0.683 0 50 ICAA O=C1NCCN(S(=O)(=O)c2ccccc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 9096632 KSPOKROCESQNSH-HXUWFJFHSA-N 442.541 0.915 0 50 ICAA C=CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1 1464127391 SZVGAYIBDHWYPY-HZPDHXFCSA-N 436.534 0.923 0 50 ICAA CN(CC(=O)N1CCC[C@@H](C(=O)NCCN2C(=O)CCC2=O)C1)c1ccc(Cl)cn1 1875258379 GTHDMCVGILWECY-CQSZACIVSA-N 435.912 0.675 0 50 ICAA O=C(NCc1nnc2n1CCN(C(=O)Cc1c(F)cc(F)cc1F)CC2)[C@@H]1CCOC1 12209811 GIHNFJHZWMPIJY-GFCCVEGCSA-N 437.422 0.976 0 50 ICAA COc1ccc([C@H](C(=O)O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)cc1F 1506405974 IQSYZOUIEXZMOT-QGZVFWFLSA-N 431.486 0.545 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(C)nn(C(F)F)c3C)[C@H]2SC1 19640137 VGIIZXGKYIOMQQ-IAQYHMDHSA-N 444.416 0.810 0 50 ICAA CCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)N(CC(=O)OC)C(C)=C2C(=O)OCC 1050963 LJYBFLKXUNEXKP-QFIPXVFZSA-N 444.440 0.903 0 50 ICAA CCOC(=O)C1=C(CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)NC(=O)N[C@@H]1C 195536618 DUQLFXSGYBRABP-KDOFPFPSSA-N 444.488 0.631 0 50 ICAA Cn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)CN2C(=O)NC(C)(C)C2=O)cn1 1857713544 OZPGUUCZTRORFJ-WMZOPIPTSA-N 432.525 0.505 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCCC[C@H]4C(=O)O)cccc3C2=O)C(=O)N1 2325896753 GBUTUDPHEJQKSN-CABCVRRESA-N 429.429 0.292 0 50 ICAA COc1cc2c(cc1OC)CN(C(=O)CCC(=O)N1CCN(S(C)(=O)=O)CC1)CC2 20427578 SCJRWOROCGATNR-UHFFFAOYSA-N 439.534 0.473 0 50 ICAA COCCN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 229896216 SYBQALHEBYPZNF-CNJNCWCRSA-N 438.278 0.197 0 50 ICAA NC(=O)CNS(=O)(=O)c1c[nH]c(C(=O)N2CC[C@@](F)(c3cc(F)cc(F)c3)C2)c1 1875256164 VCLWSAGKKYHZSD-KRWDZBQOSA-N 430.408 0.767 0 50 ICAA Cc1c(C(=O)N2C[C@H]3[C@@H]4CC[C@@H](CN4C(=O)c4cccc(N)c4N)[C@H]3C2)cnn1CCO 1875329779 IYFLWLKWHJZLJJ-IVGZAAIESA-N 438.532 0.971 0 50 ICAA NC(=O)NC1(C(=O)N2CCN([C@@H]3CCCN(C(=O)[C@@H]4CC45CCCC5)C3)C(=O)C2)CC1 1875334706 AGCOPWNSWRKCIB-CVEARBPZSA-N 431.537 0.429 0 50 ICAA CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC1CCCCC1 222722357 SBJACEBXNZEQNU-JAZQRGJZSA-N 429.466 0.992 0 50 ICAA biogenic C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2nnc(O)c3ccccc23)C1=O 952961797 HBQVPUHQDMOCAH-NRFANRHFSA-N 435.396 0.991 0 50 ICAA Cn1nnc2cc(C(=O)NC[C@H]3CC4(CCC4)CN3C(=O)C3CC(=O)NC(=O)C3)ccc21 1875358968 OUKDJXDMAWBDJU-OAHLLOKOSA-N 438.488 0.522 0 50 ICAA Cn1ccc(CC(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)n1 2325896021 OXHXQYLRWJBDAP-KRWDZBQOSA-N 437.456 0.113 0 50 ICAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CC[C@@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 12185989 HDTQJDSDLYSMOT-VGOFRKELSA-N 449.479 0.696 0 50 ICAA Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2Cc2cccc3ccccc23)n(C)c1=O 19289326 BHQJOAYRTXYKJX-UHFFFAOYSA-N 448.527 0.750 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCCC5(CNC5)C4)cccc3C2=O)C(=O)N1 2325897591 ZXVSATKYILUIOK-INIZCTEOSA-N 426.473 0.038 0 50 ICAA CCS(=O)(=O)c1cnc(O)c(C(=O)Nc2cccc(NC(=O)NCCC(N)=O)c2)c1 2325862907 NAAYOXKBUJXONL-UHFFFAOYSA-N 435.462 0.830 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)O[C@H]4C[C@H](n5cnnc5)C4)cc3C2=O)C(=O)N1 2325901186 XFQXVUPAASNVQD-BFYDXBDKSA-N 438.444 0.669 0 50 ICAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)CCO)sc2N2CCOCC2)cc1 15943663 AUFZMQHIPNMSQA-UHFFFAOYSA-N 432.545 0.887 0 50 ICAA CCOC(=O)c1n[nH]c(C2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)NCC4)CC2)n1 443973592 ZEDFHLMOBOLNMK-UHFFFAOYSA-N 433.490 0.836 0 50 ICAA Cn1c([C@H](O)C2CCCC2)nnc1N1CCN(c2cc(N3CCOCC3)ncn2)CC1 1875318600 UXCUJQLFIKXFAY-LJQANCHMSA-N 428.541 0.992 0 50 ICAA O=C(N1CCOC[C@@H](n2cncn2)C1)C1(n2cc(-c3cncs3)nn2)CCOCC1 1875358528 ZCMBBKPRNBBXEF-AWEZNQCLSA-N 430.494 0.599 0 50 ICAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1)c1cnn(-c2ccccc2)c1C(F)(F)F 14752808 LZOLYWZDQQLGCA-GDLCADMTSA-N 437.378 0.081 0 50 ICAA Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCN1CCOCC1 19821123 ZVWCUWMINZTFDT-UHFFFAOYSA-N 431.580 0.844 0 50 ICAA CNC(=O)c1ccc(N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)nn1 1857717776 XUUDYZRFAJCTOS-UHFFFAOYSA-N 425.493 0.653 0 50 ICAA O=C(N=c1ccn(C[C@@H]2CCOC2)[nH]1)C1(C(=O)N=c2ccn(C[C@@H]3CCOC3)[nH]2)CCC1 2325745250 BCTAEGMGWNYVLY-IRXDYDNUSA-N 442.520 0.744 0 50 ICAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCN=c4ncc(F)c[nH]4)c3C2=O)C(=O)N1 2325897168 PZFWCEHANRMHBH-OAHLLOKOSA-N 440.435 0.743 0 50 ICAA COc1ccccc1-n1cc(CN2CCN3C(=O)[C@H](CCCCN)NC(=O)[C@H]3C2)cn1 14540125 PNVAIXNMPPVFEE-PKOBYXMFSA-N 426.521 0.521 0 50 ICAA Cn1c(=O)nc(O)c2cc(C(=O)N3C[C@H](C[C@@H]4COCC(=O)N4)c4ccccc43)cnc21 488865791 LCRLKBWRBHBERQ-UONOGXRCSA-N 435.440 0.683 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCN(C[C@H]5CCCO5)CC4)ccc3C2=O)C(=O)N1 2325887231 YUMBEUOBNXBQDD-IEBWSBKVSA-N 440.500 0.384 0 50 ICAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(C2CC2)C(=O)C1 253429372 SXIOWIGZROYGCI-OAHLLOKOSA-N 427.910 0.563 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1C 12596329 VJSYAHFYBGWJTB-LJQANCHMSA-N 438.532 0.833 0 50 ICAA CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H]2[C@H](C(=O)OCC)C(=O)[C@H](C(=O)OCC)[C@@H]12 248321938 VJQBZKAWMOEZKO-XUYNTYLMSA-N 426.418 0.101 0 50 ICAA Cc1nn(C)cc1S(=O)(=O)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857677750 BWPRSCYEEGPRTK-SFHVURJKSA-N 439.582 0.356 0 50 ICAA COc1ccc(OC[C@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629937 KYUPNYDXFGYBNB-OAHLLOKOSA-N 443.504 0.873 0 50 ICAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1 72437152 DDJXXVWGUZLVIP-UHFFFAOYSA-N 437.548 0.615 0 50 ICAA CSC1(CNC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)O)CCN(C)CC1 427219812 ZZIAAGGECNCUSE-DOTOQJQBSA-N 429.608 0.966 0 50 ICAA COC(=O)[C@@H]1CCO[C@@H]1C(=O)N[C@H](CNC(=O)CNC(=O)c1ccco1)c1ccccc1 1875360072 YFGNIMJGLSKAKI-MDZRGWNJSA-N 443.456 0.561 0 50 ICAA CCOC(=O)N1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)CC1 877021 ZURPZMUVOKRQCQ-UHFFFAOYSA-N 429.495 0.771 0 50 ICAA Nc1c(Br)cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1Br 245254827 CISNLIVSVBAEAT-AWHZUTQYSA-N 428.077 0.006 0 50 ICAA Cc1c(N2CCN(C(=O)CN3CCOCC3)CC2)nn2c(C(F)(F)F)nnc2c1C 301640784 BFPCLKMWLWVWEW-UHFFFAOYSA-N 427.431 0.741 0 50 ICAA O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)N1CCOCC1 810271 JOCBJKQODFXGSE-UHFFFAOYSA-N 429.454 0.942 0 50 ICAA CCOC(=O)[C@](O)(CC(=O)OC)[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1 43763063 PHSPTAQOLVJODR-DKXUYOFUSA-N 426.462 0.942 0 50 ICAA CN=c1[nH]c(=NCCc2cn3ccccc3n2)[nH]c(=NCCc2cn3ccccc3n2)[nH]1 467718740 SOAZBJMLSCOCKL-UHFFFAOYSA-N 428.504 0.784 0 50 ICAA CCn1ccnc1CN1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952868344 LCLDTOXHGTZIDR-WMZOPIPTSA-N 438.492 0.482 0 50 ICAA Cc1cn2nc(C(=O)NC[C@@H]3C[C@H](F)CN3C(=O)c3ccc4nn[nH]c4c3)cc2c(=O)[nH]1 1875361527 UKBAGYWLTITEHK-STQMWFEESA-N 438.423 0.585 0 50 ICAA CN=c1ncc(C(=O)N2CCC[C@]3(CCc4c(O)nc(N5CCOCC5)nc43)C2)c[nH]1 1857728134 OXZBPLOHVNGCLI-NRFANRHFSA-N 425.493 0.393 0 50 ICAA O=C1CC[C@H](N2Cc3c(NC(=O)c4ccncc4N4CCOCC4)cccc3C2=O)C(=O)N1 2325895527 CNBHEPDVRMBKDB-SFHVURJKSA-N 449.467 0.932 0 50 ICAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1cnc2nccn2c1)c1nsnc1O 2332239591 VKLMDPFOQBMLOF-CYBMUJFWSA-N 443.489 0.728 0 50 ICAA CC(C)[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](CO)[C@H](O)c1cccnc1 2325861522 SGDSUBSOSRJDTE-OKZBNKHCSA-N 425.482 0.734 0 50 ICAA CCOC(=O)[C@](O)(CC(=O)OC)[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1 43763061 PHSPTAQOLVJODR-VZRKHXGSSA-N 426.462 0.942 0 50 ICAA CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 15919238 LEQFWKPHDITUIQ-UHFFFAOYSA-N 440.518 0.888 0 50 ICAA O=C(NCCc1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2)[C@H]1CCCO1 19835669 NLWCPUYWYINNOX-GOSISDBHSA-N 427.505 0.945 0 50 ICAA CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Nc2ccccc2S(=O)(=O)N1 750038655 VVFLPWRMQBPQHL-FUHWJXTLSA-N 427.486 0.671 0 50 ICAA CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)cc2)CC1 16626580 FRSKMQLGATWRRT-GOSISDBHSA-N 445.520 0.425 0 50 ICAA NC(=O)[C@@H]1CSCCN1C(=O)c1cccc(Cn2cc(Cn3ccccc3=O)nn2)c1 2325826049 NCTOHXRVBGGBPA-SFHVURJKSA-N 438.513 0.579 0 50 ICAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCCN(C)C 245255949 MYDATDZTIWBKGD-BZSNNMDCSA-N 438.594 0.954 0 50 ICAA Cc1nsc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)n1 2325895864 LJDRZFNTKZWILE-CQSZACIVSA-N 441.469 0.610 0 50 ICAA NC1=NC(=O)C2=C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C=NC2=N1 39937387 GMUBVQYOVPTOHL-ZDUSSCGKSA-N 425.401 0.301 0 50 ICAA O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCN1CCOCC1 96849213 ZNNMLHSMSLOGQC-QGZVFWFLSA-N 428.455 0.844 0 50 ICAA CC(=O)N[C@@H]1CCCN(C(=O)Cn2cnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2)C1 253415574 LBJKSFVBSLPXKG-HZPDHXFCSA-N 436.513 0.714 0 50 ICAA O=C(CN1CCN(C(=O)C2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1ccccc1 2325842533 ABSKAMYHCQDSCY-FQEVSTJZSA-N 448.589 0.668 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4nc(=O)c5ccccc5[nH]4)cc3C2=O)C(=O)N1 2325896066 QAXLVRWLCSBLMN-KRWDZBQOSA-N 445.435 0.614 0 50 ICAA CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1Nc2ccccc2S(=O)(=O)N1 750038656 VVFLPWRMQBPQHL-WMZOPIPTSA-N 427.486 0.671 0 50 ICAA Cn1c(O)nc(N2C[C@H]3CC[C@H]2[C@H]2CN(C(=O)Cc4ccc5nn[nH]c5c4)C[C@H]32)cc1=O 1875389302 JIOVBMXUMWCEKE-BSXFFOKHSA-N 435.488 0.673 0 50 ICAA COc1ccc(OC[C@H](O)Cn2c(N3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629985 ONAGLIBEJLGDFR-CQSZACIVSA-N 429.477 0.482 0 50 ICAA CCn1ncnc1CN1C[C@@H]2CN(S(=O)(=O)c3ccc(F)c(F)c3)C[C@@]2(CO)C1 1772819718 QVXYIHONIWQDEM-FZKQIMNGSA-N 427.477 0.691 0 50 ICAA CC(=O)N[C@](C)(C(=O)N1CCC2(CC1)NC(=O)[C@H](C)O2)c1ccc(S(C)(=O)=O)cc1 2325829399 IZXRTNRCVHQTRH-DJJJIMSYSA-N 437.518 0.295 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)C(=O)N1 2325896439 YLOLEXBZYKFCKP-ZWKOTPCHSA-N 435.436 0.873 0 50 ICAA COC(=O)c1cn(CCNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc2c(=O)[nH]nc1-2 263588516 VEEXDEVIWAKDKJ-OAHLLOKOSA-N 437.456 0.628 0 50 ICAA CN1C(=O)C[C@@H](NS(=O)(=O)c2c(Br)cc3[nH]c(=O)oc3c2Cl)C1=O 225830304 IROKOSMDMHQELX-ZCFIWIBFSA-N 438.643 0.573 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)OC4CN(C(=O)C5CC5)C4)cc3C2=O)C(=O)N1 2325901127 UZSFEBHPPNYMKA-QGZVFWFLSA-N 440.456 0.295 0 50 ICAA COc1cccc([C@]2(C)NC(=O)N(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)C2=O)c1 245285620 XZUKMTMPQNVKKB-MCFFVMPBSA-N 440.456 0.835 0 50 ICAA CCN(C)S(=O)(=O)N1CCC2(CC1)C[C@](C)(NC(=O)c1cnn(C)c1C)[C@@H](O)CO2 1772709926 KRTMGJGLPDONLF-WMZOPIPTSA-N 443.570 0.029 0 50 ICAA CC1=CN2C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1 204907801 ITQRSTUCWZVUCT-SXXXJOKJSA-N 425.492 0.613 0 50 ICAA CC(C)(C)n1nnc(CC(=O)Nc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)n1 2325896479 ZXHGMMNPCVKPKF-CQSZACIVSA-N 425.449 0.370 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCN2CCOCC2)c(C)c1C 12302369 NEFWBOGNMUDHHM-HXUWFJFHSA-N 432.565 0.793 0 50 ICAA CCOC(=O)C(CC[C@@H](O)CN1C(=O)c2ccccc2C1=O)(NC(C)=O)C(=O)OCC 261506705 AENMYGQAOXAGCB-CQSZACIVSA-N 434.445 0.425 0 50 ICAA Cc1c(C)[n+]([O-])c([C@@H](c2ccc(F)c(F)c2)C2C(=O)NC(=O)NC2=O)n1-c1nc[nH]n1 409415348 BPNURCSJFZTWED-LBPRGKRZSA-N 431.359 0.238 0 50 ICAA Nc1c(O)nc(O)nc1C(=O)N1CCN([C@@H](CO)c2ccc(Br)cc2)CC1 1875253773 IUWRABQNEXSATG-LBPRGKRZSA-N 438.282 0.724 0 50 ICAA NC(=O)c1cc(F)cc(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)C2=NNC(=O)CC2)c1 1875361328 RPBGGIHLASIXSX-IEBWSBKVSA-N 437.431 0.703 0 50 ICAA CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N3CCNC(=O)C3)CC2)cc1 245257078 WOLBAOLLLDYSDS-WKILWMFISA-N 436.534 0.688 0 50 ICAA C[C@@H](C(=O)N[C@@H]1C[C@H]2CC[C@H]1N(C(=O)c1cccc3c1CNC3=O)C2)N1C(=O)CCC1=O 1875334645 XPXXUYZRMXLCHH-QIZIZJAASA-N 438.484 0.577 0 50 ICAA CN(C)S(=O)(=O)c1cc(C(=O)NC[C@@H]2CC(C(N)=O)=NO2)ccc1Br 170605994 VCKBIGLFARERPX-VIFPVBQESA-N 433.284 0.059 0 50 ICAA COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H](O)[C@H](O)CO)cc2OC)ccc1O 247919337 NVVRMRVCLWOKDH-YGBSJELFSA-N 440.445 0.278 0 50 ICAA biogenic,in-vitro O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4cccc(-n5cccn5)n4)cc3C2=O)C(=O)N1 2325886967 PGARIGJHUHDQAA-GOSISDBHSA-N 444.451 0.958 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)N4CCC[C@H]5CNC[C@H]54)cc3C2=O)C(=O)N1 2325896749 FXMKDHUYSGTNRE-BMGDILEWSA-N 425.489 0.341 0 50 ICAA CCn1c(=O)c2ccccc2n(CC(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)c1=O 770470761 IGCDROXGGUTIRL-ZDUSSCGKSA-N 430.486 0.708 0 50 ICAA COCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@@H](C)[C@H](O)c2ccc3c(c2)OCO3)c1 787734343 BGGAQHUZHNFQNQ-GTNSWQLSSA-N 425.463 0.520 0 50 ICAA COC(=O)C1CCN(C[C@H](O)COc2cccc(CN3CCN(CCO)CC3)c2)CC1 20452928 XHFYDRJFRFMLKE-NRFANRHFSA-N 435.565 0.421 0 50 ICAA NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 11882534 SWJAIGDVMDSXAW-UHFFFAOYSA-N 425.488 0.607 0 50 ICAA O=C(Cn1nc2ccccn2c1=O)N[C@@H]1CC[C@H]2CCN(c3nc(O)c4c[nH]nc4n3)[C@H]1C2 1875360223 BUOUKRUENNZMAO-CFVMTHIKSA-N 449.475 0.432 0 50 ICAA NCCCCCCNC(=O)COc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325898917 DXGGCGHWXRNZRT-INIZCTEOSA-N 430.461 0.102 0 50 ICAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CNCCN3CCOC3=O)cc2)CC1 12459099 VODSOOVXXQYFQF-IBGZPJMESA-N 435.521 0.853 0 50 ICAA Cc1csc(-c2coc3cc(OC[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)n1 25762914 MDZAHUPAYRUBMA-XWCCPHMRSA-N 435.454 0.446 0 50 ICAA COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H](O)[C@@H](O)CO)cc2OC)ccc1O 247919332 NVVRMRVCLWOKDH-DSYPUSFNSA-N 440.445 0.278 0 50 ICAA biogenic,in-vitro O=C1NCC[C@@H]1C(=O)NC[C@@H]1CN(C(=O)Cc2ccc3nn[nH]c3c2)Cc2ccccc21 1875360757 LCRZHZFBWQSPRQ-AEFFLSMTSA-N 432.484 0.879 0 50 ICAA COC(=O)CCCCNS(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325899239 WQZSXMVTEZAOIR-CQSZACIVSA-N 437.474 0.069 0 50 ICAA Cc1ccc(OC[C@H](O)Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)cc1C 170624388 GQRDJVLVTQPPDO-HUUCEWRRSA-N 431.493 0.283 0 50 ICAA COCC[C@]1(C(=O)O)CNC(=O)CCCNCCCNC(=O)COc2ccc(cc2)C1 1800430280 CVQILJQCBOIOBL-JOCHJYFZSA-N 435.521 0.721 0 50 ICAA Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1 20503829 PBGDDHDXTDNGAM-UHFFFAOYSA-N 426.452 0.918 0 50 ICAA Cc1ccn(CC(=O)N[C@]2(C)CCOC3(CCN(C(=O)c4cscn4)CC3)[C@H]2O)n1 1704325374 MIQPUOCDHGZIEH-RBUKOAKNSA-N 433.534 0.979 0 50 ICAA COC[C@H]1CCCN(S(=O)(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)C1 1506423474 INWXSRQFLYCOPB-ZDUSSCGKSA-N 425.960 0.811 0 50 ICAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCN(C[C@H]5CCCO5)CC4)ccc3C2=O)C(=O)N1 2325887232 YUMBEUOBNXBQDD-MJGOQNOKSA-N 440.500 0.384 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 33829846 SGEWCQFRYRRZDC-UBLYIXNCSA-N 432.381 0.092 0 50 ICAA biogenic O=C([C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O)N1CCN2[C@@H](CNS2(=O)=O)C1 1456178749 WRZFNGBVGNMWBP-RYUDHWBXSA-N 433.317 0.707 0 50 ICAA Cn1cnc2c1c(=O)n(Cc1nc([C@H]3CCC(=O)N(c4ccccc4)C3)no1)c(=O)n2C 1875268209 LQXAMWSWUYGYCH-ZDUSSCGKSA-N 435.444 0.776 0 50 ICAA Cc1nnsc1C(=O)N=[S@]1(=O)CCCN(C(=O)c2ccc(-n3ccnc3)nn2)CC1 2332239098 WRRZTHQOOKGHKL-PMERELPUSA-N 446.518 0.977 0 50 ICAA NS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)c1 828145318 TVWHAJMWHIXJRS-YOMPXFNTSA-N 444.532 0.771 0 50 ICAA COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1OC 4101735 VIOOBAWLGBGQHW-UHFFFAOYSA-N 441.550 0.652 0 50 ICAA CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1 13643330 QMTXUYDVCVPMDJ-ZDUSSCGKSA-N 439.519 0.888 0 50 ICAA COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)N[C@H]1CCS(=O)(=O)C1 252540367 PFAKDUZAVJIMCH-NMOXLHADSA-N 438.458 0.167 0 50 ICAA O=S(=O)(c1ccc2nn[nH]c2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 1875257092 IYRSZARGIFRKTL-UHFFFAOYSA-N 443.457 0.931 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCN2CCCCC2=O)c(OC)c1 14968379 VKLHNRFMUYMJCS-GOSISDBHSA-N 432.521 0.523 0 50 ICAA Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)N(CC(=O)N3CC[C@@H]4COC[C@H]4C3)C1=O)C2 1776004438 RPTRHIQWMAFEGS-IIDMSEBBSA-N 426.473 0.237 0 50 ICAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCCN2CCOCC2)c1OC 19299737 DXMRVPPMGQHHCN-IBGZPJMESA-N 448.564 0.575 0 50 ICAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCC(N)=O)CC4)c3CO2)cc1 263616738 KHHRSZRKCAPRKO-GOSISDBHSA-N 441.488 0.617 0 50 ICAA COCCC(=O)N1C[C@H]2CN(S(=O)(=O)CCOc3ccccc3F)C[C@]2(CO)C1 1800410402 SPRGBXKJFXCVRQ-KXBFYZLASA-N 430.498 0.324 0 50 ICAA O=C1CCc2cc([C@@H](O)CCC(=O)N[C@@H]3CCN(c4cc(O)nc(O)n4)C3)ccc2N1 2325878526 SICPXWIVFDDQCT-ZBFHGGJFSA-N 427.461 0.981 0 50 ICAA Cc1[nH]c2c3c(F)cccc3nn2c(=O)c1CCC(=O)N1CCN(S(C)(=O)=O)CC1 218222900 MJQFLYYCHGNMQF-UHFFFAOYSA-N 435.481 0.660 0 50 ICAA O=C(C1CCOCC1)N1C[C@H]2CN(S(=O)(=O)c3ccc(F)c(F)c3)C[C@@]2(CO)C1 1772810135 HXFNPDDHLIWJKR-IFXJQAMLSA-N 430.473 0.833 0 50 ICAA Cc1ncn(C)c1C(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCCO)C1 1857697176 ZIZDNDNAMSVVRG-SELNLUPBSA-N 447.580 0.560 0 50 ICAA O=C(NCCc1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2)[C@@H]1CCCO1 19835667 NLWCPUYWYINNOX-SFHVURJKSA-N 427.505 0.945 0 50 ICAA CS(=O)(=O)c1cccc(Br)c1N1CCN(C(=O)CN2CCOCC2)CC1 225816594 VIRVTSLWCSQTSZ-UHFFFAOYSA-N 446.367 0.833 0 50 ICAA NC(=O)c1ccc(N2CCN(C(=O)C(=O)Nc3ccn(Cc4ccccn4)n3)CC2)nc1 759029931 WUGSQRSGYWTIME-UHFFFAOYSA-N 434.460 0.108 0 50 ICAA COCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccc4nc(O)sc4c3)C[C@@]2(CO)C1 1772813421 ABYLXCOXCWTRPG-PIGZYNQJSA-N 427.504 0.090 0 50 ICAA COc1ccc(CN2CC[C@@H](NC(=O)N[C@@H]3CCN(CC(C)(C)O)C3)C2=O)c(OC)c1 2325827964 VHLJZIYHWHSPRW-SJLPKXTDSA-N 434.537 0.949 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 3983877 KMOUJOKENFFTPU-QNDFHXLGSA-N 432.381 0.050 0 50 ICAA biogenic,in-vitro NCC(=O)N1C[C@@H]2NC(=O)c3ccc(Cl)c(c3)OCCCn3cc(nn3)CO[C@H]2C1 952862916 NQBKKFIXMPSRGK-RDJZCZTQSA-N 434.884 0.199 0 50 ICAA CC(C)CCC(=O)N1CCC2(CC1)OCC[C@@](C)(NC(=O)CN1CCOC1=O)[C@@H]2O 1704313041 KVMRZXMTNDDYAV-AZUAARDMSA-N 425.526 0.892 0 50 ICAA Cc1cc(C(=O)N2Cc3ccccc3C[C@@H]2CNC(=O)c2cnnc(O)c2)ncc1C(N)=O 1875359755 OZSIHIPRSGRIBZ-QGZVFWFLSA-N 446.467 0.982 0 50 ICAA O=C(O)[C@@H]1COCCN1C(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1 486058330 DMRQUCTZAWPNIU-AZUAARDMSA-N 437.452 0.812 0 50 ICAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nc(C(=O)NC)no2)C1 1857683449 GSZNDWKGDWHZSA-VWKPWSFCSA-N 434.541 0.258 0 50 ICAA COC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)c(C)c1 328593720 AWDWVXFWRRHPEQ-UHFFFAOYSA-N 428.492 0.200 0 50 ICAA O=C(CS(=O)(=O)Cc1cccc(Br)c1)N1CCO[C@@H](c2nn[nH]n2)C1 732089904 OOFDSJDPZRVGMT-GFCCVEGCSA-N 430.284 0.477 0 50 ICAA C[C@H](OCC1CC1)C(=O)N1C[C@@H]2C[C@H](C1)CS(=O)(=NC(=O)CN1CSCC1=O)C2 2332238142 ABCYHWUVOUGBGG-KBELSAKESA-N 443.591 0.807 0 50 ICAA O=C(OCc1ccccc1)N1CCO[C@H](CS(=O)(=O)NCCN2CCOCC2)C1 253430644 RRLPHSWJCQFZCN-SFHVURJKSA-N 427.523 0.276 0 50 ICAA COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1 4096693 LFEUICHQZGNOHD-RECXWPGBSA-N 446.408 0.353 0 50 ICAA biogenic,in-vitro CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(Cl)c(C)nn3C)[C@@H]2SC1 9201613 LJSRYNMAEYOESR-BONVTDFDSA-N 428.854 0.297 0 50 ICAA CN1CCCN(C[C@@H]2OCCN(C(=O)c3cccn(C)c3=O)[C@H]2c2cnn(C)c2)CC1 1875241834 JCWVPTCEEUASLC-PMACEKPBSA-N 428.537 0.339 0 50 ICAA CC(=O)OC[C@H]1O[C@@H](F)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 34609523 YRVBOYANNCZRHU-DUQPFJRNSA-N 437.376 0.772 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC4(c5ncco5)COC4)ccc3C2=O)C(=O)N1 2325901502 ITLAEICNCXXULX-CQSZACIVSA-N 425.401 0.483 0 50 ICAA Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 20026471 BJKLTAYTSAUDSW-UHFFFAOYSA-N 446.939 0.245 0 50 ICAA CC(=O)N1CCN(Cc2cn([C@H]3C[C@H](C(=O)N4CCC[C@H]4[C@@H](C)C(=O)O)C3)nn2)CC1 1875354055 PKUURLQGPXLZAK-OPNNQBFTSA-N 432.525 0.605 0 50 ICAA COCCCn1c([C@@H]2OCC[C@@H]2C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 252490940 LFTFRTCLOKZFRN-PKOBYXMFSA-N 436.557 0.393 0 50 ICAA CS(=O)(=O)N1CCN(S(=O)(=O)NCc2ccnc(Oc3ccccc3F)c2)CC1 486859979 YFVDCALNNCJOSP-UHFFFAOYSA-N 444.510 0.925 0 50 ICAA CN(CCCCN(C)C(=O)C1([C@H]2CCC(=O)NC2)CCC1)C(=O)CCc1nc(=N)[nH][nH]1 2325876022 IOHJMPBEMRQFJF-HNNXBMFYSA-N 433.557 0.543 0 50 ICAA COc1cc2c(cc1OC)C1(CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC1)OCC2 2356155153 ZIYPPQYLYIVZLW-UHFFFAOYSA-N 429.473 0.805 0 50 ICAA COC(=O)C1=C(C)NC(=O)[C@]1(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F 101164938 UULRWQGBOGPFJJ-HNNXBMFYSA-N 435.380 0.801 0 50 ICAA O=C1CC[C@@H](N2Cc3c(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897170 PZGZUHOIXQHOFU-QZTJIDSGSA-N 435.436 0.873 0 50 ICAA COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1 100377344 GTGQRWQUWXPFBW-WSOZGMELSA-N 429.381 0.739 0 50 ICAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCN=c4ncc(F)c[nH]4)c3C2=O)C(=O)N1 2325897167 PZFWCEHANRMHBH-HNNXBMFYSA-N 440.435 0.743 0 50 ICAA COCCN1CCN(Cc2cc(OC)ccc2OC[C@H](O)CN2CCC(O)CC2)CC1 20207203 KPGBCPSMINOYEU-OAQYLSRUSA-N 437.581 0.656 0 50 ICAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCCN2CCOCC2)cc(OC)c1 23338845 VNLBLENXGZDRFN-OAQYLSRUSA-N 448.564 0.575 0 50 ICAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2CNC(=O)C2)CCO3)CC1 299760014 TVJHEYMMCSOKBM-QGZVFWFLSA-N 430.505 0.818 0 50 ICAA CC1=NN(C)C(=O)[C@H]1CC(=O)N(CCNC(=O)c1ccc(C(N)=O)o1)Cc1ccccc1 1875321924 AXRDUOBJOFZUHH-INIZCTEOSA-N 439.472 0.991 0 50 ICAA CN1CCC[C@H](NC(=O)c2ccc(S(=O)(=O)NC(=O)[C@@H]3COCCO3)cc2Cl)C1 1875325462 YISQHPVUUWMZKZ-LRDDRELGSA-N 445.925 0.384 0 50 ICAA O=C(C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1)NCCCCCN1CCOCC1 12431909 LXJJEAIROVQKRS-JOCHJYFZSA-N 428.577 0.963 0 50 ICAA O=C(CN1CCO[C@H](c2ccc(F)cc2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 247751224 ASOJKSRRJGFXSS-OALUTQOASA-N 425.526 0.530 0 50 ICAA COc1cccc2c1OCCCn1cc(nn1)CCC(=O)N[C@@H]1CCN(C[C@H]1O)C2=O 1704322660 NVXLLDAHOINSDK-IAGOWNOFSA-N 429.477 0.394 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2C[C@@H](O)COc1ccc(Cl)cc1 2373215 FWQMDOSXYJXLOZ-LLVKDONJSA-N 426.882 0.601 0 50 ICAA CC[C@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2745873 ABSPRDUYQGTBGZ-INIZCTEOSA-N 445.453 0.824 0 50 ICAA COc1ccc(C)cc1[C@H](C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 1506402508 TWAKGGDPWJNVPX-GOSISDBHSA-N 426.539 0.239 0 50 ICAA CC(C)C[C@H]1[C@@H](C(=O)NCc2ccccn2)C[C@H]2CN(C(=O)c3cnn[nH]3)CC(=O)N21 1857733332 FZPOTMSSQPSESV-BQFCYCMXSA-N 425.493 0.604 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2C[C@H](O)COc1ccc(Cl)cc1 2373214 FWQMDOSXYJXLOZ-NSHDSACASA-N 426.882 0.601 0 50 ICAA COC(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cc(OC)cc(OC)c2)CC1 12476709 JKEZOOZEQNZYBU-LJQANCHMSA-N 433.505 0.806 0 50 ICAA Cn1nnnc1[C@H]1CN(C(=O)c2ccc3c(c2)nc(O)n3[C@H]2CC[C@H](O)CC2)CCO1 2100534892 YOKAKIXCBSCNTB-CKEIUWERSA-N 427.465 0.955 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(C)nn(C(F)F)c3C)[C@H]2SC1 19640124 VGIIZXGKYIOMQQ-XHDPSFHLSA-N 444.416 0.810 0 50 ICAA C[C@H](NC(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1)c1ccc2c(c1)CCCC2 252476912 DRJRIWQCNCXAAM-ZLGUVYLKSA-N 435.590 0.518 0 50 ICAA O=C1NCC[C@H]1C(=O)NC[C@H]1CN(C(=O)Cc2ccc3nn[nH]c3c2)Cc2ccccc21 1875360758 LCRZHZFBWQSPRQ-FUHWJXTLSA-N 432.484 0.879 0 50 ICAA Cc1[nH]nc(O)c1CC(=O)N1C[C@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CN1CCOCC1 2356148634 JNBSLMIXEBBLCP-MHXAIHSWSA-N 426.517 0.902 0 50 ICAA COc1ccc(C(=O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 718642 BCHIYVHPMGMLET-UHFFFAOYSA-N 426.477 0.077 0 50 ICAA CC[C@@H](C(=O)N=c1cc(C)o[nH]1)N1CCN([C@H](CC)C(=O)N=c2cc(C)o[nH]2)C[C@H](O)C1 2325720610 LCSAKTFJUFRMQX-BJWYYQGGSA-N 448.524 0.236 0 50 ICAA O=C(C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCN1CCOCC1 96849212 ZNNMLHSMSLOGQC-KRWDZBQOSA-N 428.455 0.844 0 50 ICAA C[C@H]1NC(C(=O)N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)=NN(c2ccccc2)C1=O 1875289511 XXQNZCZCTVFYOH-LZQZEXGQSA-N 445.479 0.968 0 50 ICAA COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 250400400 MGJLSBDCWOSMHL-KMKNWIINSA-N 430.409 0.647 0 50 ICAA biogenic NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 12375149 PFGSHPLYTKTLTI-INIZCTEOSA-N 428.489 0.853 0 50 ICAA CNc1cc(N2CCC[C@@H]2CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)ncn1 462820531 VDOWGKLKNKMWKL-MRXNPFEDSA-N 446.581 0.930 0 50 ICAA CN(C)S(=O)(=O)NCC(=O)N[C@@H]1C[C@@H](F)CN(C(=O)CCCc2ccsc2)C1 1875322246 NCOIDCGGRZPTPR-HUUCEWRRSA-N 434.559 0.522 0 50 ICAA CC(C)(C(=O)O)n1ccc(=NC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325895774 JHPPVKLOLPKISI-CQSZACIVSA-N 439.428 0.138 0 50 ICAA Cn1cc(C2=N[C@](C)(C(=O)N3CCC[C@@H](O)[C@@H]3C(N)=O)CO2)c2c(O)cc(Cl)cc21 2332924351 XTLDYOGXJCDDQP-AUJRIZCKSA-N 434.880 0.910 0 50 ICAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCCN2CCOCC2)c1OC 19299738 DXMRVPPMGQHHCN-LJQANCHMSA-N 448.564 0.575 0 50 ICAA Cn1cnc2c(N3CCC([S@](C)(=O)=NC(=O)C4CS(=O)(=O)C4)CC3)ncnc21 2332238919 PQQGDCAHJMQXOA-MHZLTWQESA-N 426.524 0.001 0 50 ICAA Cc1ccccc1OC[C@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C 5356501 HDTFOVNDAVOWAY-OAHLLOKOSA-N 430.509 0.156 0 50 ICAA CCOC(=O)[C@@](O)(CC(=O)OC)[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1 43763060 PHSPTAQOLVJODR-NWUWZPLHSA-N 426.462 0.942 0 50 ICAA CCN1CCN(C[C@@H](O)COc2ccc(CNCCN3CCOC3=O)cc2OC)CC1 20539271 SZTBYPBCLJVZJQ-LJQANCHMSA-N 436.553 0.614 0 50 ICAA CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN2C(=O)N(C)C[C@@H]2C1 225640411 YRKFHQUDMPQOGX-HIFRSBDPSA-N 444.554 0.804 0 50 ICAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(C(=O)COc2ccccc2)CCCNC1=O 1704322090 FIIQNCBDNPQXGM-DYESRHJHSA-N 446.548 0.840 0 50 ICAA Cc1nc(O)ccc1C(=O)N[C@@H]1CN(C(=O)c2ccc(C(N)=O)[nH]2)C[C@H]1C(F)(F)F 1875331285 CLNUCOMKUPJDBY-ZWNOBZJWSA-N 425.367 0.956 0 50 ICAA C[C@H](CNC(=O)CNC(=O)c1cc2ccccc2[nH]1)n1cc(CN2CCOCC2=O)nn1 1875361569 VRYSUDSDIUHKTG-CQSZACIVSA-N 439.476 0.225 0 50 ICAA C[C@H]1CN(C[C@@H](C)O)CCN1CC(=O)NCC(=O)Nc1ccccc1Br 170601553 MXPDMAFRAZGIJM-UONOGXRCSA-N 427.343 0.891 0 50 ICAA COC(=O)c1ccc(S(N)(=O)=O)c(NS(=O)(=O)c2cccc(C(=O)N(C)C)c2)c1 253415776 JKUVJNDEBKKUCU-UHFFFAOYSA-N 441.487 0.623 0 50 ICAA COCC[C@@H](Cc1cn(-c2cncc(C(=O)O)c2)nn1)NC(=O)CCCCc1cnn[nH]1 1875356761 WRGJVIHYPSLIJB-HNNXBMFYSA-N 442.480 0.955 0 50 ICAA Cc1ccn2ncc(C(=O)N[C@@H](C)CN(C)C(=O)c3nnn([C@H]4CCOC4)c3C)c2n1 2325827712 OAODPYSKAQTJGT-ZFWWWQNUSA-N 426.481 0.790 0 50 ICAA c1ccc(CN2CN(CN3CN(Cc4ccccc4)Cn4nnnc43)c3nnnn3C2)cc1 19873750 JGZOUQPBQIQNAE-UHFFFAOYSA-N 444.507 0.792 0 50 ICAA COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 101453230 GTGQRWQUWXPFBW-FAPUVCABSA-N 429.381 0.739 0 50 ICAA COC(=O)[C@@H]1CCC[C@H]1NCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 170616745 MRJSHRXHZHESHW-IAGOWNOFSA-N 425.507 0.577 0 50 ICAA CS(=O)(=O)N1CCN(C(=O)C[C@H]2N=C(O)N(c3cccc4ccccc34)C2=O)CC1 252495734 OYIBLQUEJQIRNM-MRXNPFEDSA-N 430.486 0.963 0 50 ICAA Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCC(=O)NS(C)(=O)=O)c2)c1 800553727 RJNTWAYEEJNJEF-UHFFFAOYSA-N 439.515 0.992 0 50 ICAA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1nc(=N)nc3[nH][nH]cc1-3)C2 1857691687 WLYHKMOBLIUWBK-VTJXTGGHSA-N 429.525 0.978 0 50 ICAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccn2c(O)nnc2c1)[C@@H]1CCOC1 1875359785 QAQUZMPKXSSWND-CVEARBPZSA-N 429.477 0.599 0 50 ICAA Cc1cc(C)n(CCNS(=O)(=O)c2cnc(N3CCOC[C@@H](CO)C3)c(Cl)c2)n1 2325823074 DSJMAALPVRIBAJ-OAHLLOKOSA-N 443.957 0.972 0 50 ICAA CN(CCN1CCOCC1)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 253428003 OONZWIUARDGONK-MRXNPFEDSA-N 431.942 0.520 0 50 ICAA CC[C@@H](O)CN1CCN(S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)CC1 253431356 VLAVHBZMVHWEMG-MRXNPFEDSA-N 439.534 0.018 0 50 ICAA CC(=O)NCCNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O 2049513472 ZWFBXWIQNNCUPY-HNNXBMFYSA-N 438.440 0.903 0 50 ICAA CC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCCCN1CCC(O)CC1)c1ccccc1 2325869333 JLIMPSZDSWBXSJ-RTWAWAEBSA-N 430.549 0.818 0 50 ICAA COC[C@@H]1CCCN(S(=O)(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)C1 1506423471 INWXSRQFLYCOPB-CYBMUJFWSA-N 425.960 0.811 0 50 ICAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1n[nH]c2c1COCC2 1857674417 HNAFRCKPPABXMK-KRWDZBQOSA-N 431.537 0.562 0 50 ICAA C[C@@]1(NC(=O)c2csc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)c2)CCS(=O)(=O)C1 2325702149 PJXNRVJAKQTVTK-HZPDHXFCSA-N 434.561 0.362 0 50 ICAA CC(=O)N1N=C(c2ccc(Br)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 8659789 JMQKSRVWUQDRTG-UHFFFAOYSA-N 431.250 0.967 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12 257540533 SGEWCQFRYRRZDC-WPPQQNPISA-N 432.381 0.092 0 50 ICAA biogenic Cc1cc(=O)n(CCN2CCc3nc(N(C)C)nc(N4CCC(O)CC4)c3C2)c(O)n1 1506417483 KILDCVDCPYMVOI-UHFFFAOYSA-N 429.525 0.133 0 50 ICAA Cc1nsnc1C(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCO)C1 1857709497 ARYKWGXYRCVJJW-GQIGUUNPSA-N 437.566 0.288 0 50 ICAA O=C(c1cnn[nH]1)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2ccon2)C1 2100482752 WPPSMFASCDIPBZ-LDBYXDLTSA-N 443.508 0.442 0 50 ICAA CCNS(=O)(=O)c1ccccc1S(=O)(=O)NCc1ccc(S(=O)(=O)NC)cc1 2325744472 TVVCPEOEORMRSW-UHFFFAOYSA-N 447.560 0.371 0 50 ICAA COC(=O)Cn1ncc(NC(=O)c2sccc2S(=O)(=O)N2CCOCC2)c1C 170600597 ALEXJASDMUFHRQ-UHFFFAOYSA-N 428.492 0.699 0 50 ICAA Cc1nn2cc(CCNC(=O)[C@@H]3CCC(=O)N(CCCN4CCOCC4)C3)nc2s1 20208934 BTLLOYRHFHVTLC-MRXNPFEDSA-N 434.566 0.719 0 50 ICAA O=C(CCn1cnnn1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 22852491 QPBMLJPZAHJREE-SFHVURJKSA-N 427.509 0.601 0 50 ICAA Cn1ccnc1[C@@]1(CNC(=O)c2ccc(S(=O)(=O)CC3CC3)cc2)NC(=O)NC1=O 1875328989 WNEXGQIENOKIES-LJQANCHMSA-N 431.474 0.069 0 50 ICAA COCCOc1cccc(S(=O)(=O)N[C@@H]2CCN(c3nc(C(N)=O)nc(C)c3C)C2)c1 1875351419 VUUFPIXANLDUFS-OAHLLOKOSA-N 449.533 0.775 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3nocc3C(=O)O)c(Br)cc21 2325825406 OWGCLWXBMONIOD-UHFFFAOYSA-N 445.251 0.804 0 50 ICAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)NCCCN2CCOCC2)cc(OC)c1 20210724 QEGJHCZLYZXZAC-HXUWFJFHSA-N 434.537 0.233 0 50 ICAA O=S1(=O)CC[C@H](n2nc(-c3cncc(Br)c3)nc2CCn2cnnn2)C1 1875341181 JTTGVHOMZJIUHB-LBPRGKRZSA-N 439.299 0.691 0 50 ICAA CNC(=O)[C@]1(C(F)(F)F)CCN(C(=O)C(=O)N2CC[C@@](C(=O)NC)(C(F)(F)F)C2)C1 2325816911 OXDNMWLHMNCNLH-OKILXGFUSA-N 446.348 0.040 0 50 ICAA Cc1ccc(-n2cc([C@@]3(O)CCCN(C(=O)Cn4ncc5c(O)ncnc54)CC3)nn2)cn1 2325825953 IZZKMXKULVKRTA-OAQYLSRUSA-N 449.475 0.716 0 50 ICAA COC(=O)[C@H](Cc1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1)C1CC1 1875355516 MCISNWHPFLVSHI-MSOLQXFVSA-N 437.456 0.770 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)NC4(C(=O)O)CCCC4)cccc3C2=O)C(=O)N1 2325897109 OTKRZPCMLBXZCO-AWEZNQCLSA-N 429.429 0.340 0 50 ICAA CCOCC(=O)N1CCC[S@@](=O)(=NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)CC1 2332239149 YKLMXIYHDJNOHW-MHZLTWQESA-N 435.524 0.407 0 50 ICAA O=C(CN1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1)N1CCNCC1 1857679768 UOQWARZWEAKDDI-HXUWFJFHSA-N 434.512 0.328 0 50 ICAA O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@H](Cc1ccccc1)C(=O)N1CCOCC1 463082473 DKEBRVJORQUPGX-QGZVFWFLSA-N 428.489 0.437 0 50 ICAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)CN1CCOCC1 1857713721 FHAFGZPVLHSAMF-DLBZAZTESA-N 448.495 0.146 0 50 ICAA Cc1nnc(COCC(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2ccc(N)c(N)n2)s1 1875362559 JVVJYSCXLKZEGB-IAQYHMDHSA-N 433.538 0.980 0 50 ICAA CCOCC(=O)N1CCC[S@](=O)(=NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)CC1 2332239148 YKLMXIYHDJNOHW-HHHXNRCGSA-N 435.524 0.407 0 50 ICAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 14959388 XMNZVDMMCQFVAT-VGSWGCGISA-N 449.479 0.696 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(C)nn(C(F)F)c3C)[C@@H]2SC1 19640131 VGIIZXGKYIOMQQ-ABAIWWIYSA-N 444.416 0.810 0 50 ICAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2CCC(=O)N2)CCO3)CC1 299772409 WQKLRNHIXZDBFU-GOSISDBHSA-N 430.505 0.960 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3cc(Cl)c(C)n3)[C@H]2SC1 19637207 RXQNKTLBJBVSKQ-CZUORRHYSA-N 442.881 0.537 0 50 ICAA CC(=O)N1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(O)cc(c2)C(=O)NCCC1 952857987 YUYPSXQSDPDRLJ-HNNXBMFYSA-N 448.520 0.496 0 50 ICAA Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)N(CC(=O)N3CC[C@@H]4COC[C@@H]4C3)C1=O)C2 1776004442 RPTRHIQWMAFEGS-RVKKMQEKSA-N 426.473 0.237 0 50 ICAA CCCN1C[C@@H](C(=O)N2CCCCC[C@@H](NC(=O)c3cccc(C(N)=O)n3)C2)CC1=O 2325863921 AAMYGLXYKCHMPX-JKSUJKDBSA-N 429.521 0.940 0 50 ICAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(CC(=O)N2CCOCC2)CCCN1 2100533748 YKOBMJOYZJRHRH-HXUWFJFHSA-N 430.549 0.737 0 50 ICAA CN(CCN1CCOC(C)(C)C1)C(=O)[C@H]1C[C@H]1C(=O)N(C)CCN1CCOC(C)(C)C1 2325743965 MECDOBVKYBXIAJ-KDURUIRLSA-N 438.613 0.761 0 50 ICAA O=C(COC(=O)[C@]1(O)CCc2cc(Br)ccc2C1)N[C@H]1CCCCNC1=O 2325823687 AOKWKVJCXXXFFD-KXBFYZLASA-N 439.306 0.997 0 50 ICAA NS(=O)(=O)c1ccc(C(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1 828158435 MEVXASFDTGSWFU-DHHCDUQHSA-N 426.542 0.631 0 50 ICAA O=C1CCc2cn(nn2)CCOc2ccc(cc2)CC(=O)N2CC[C@@]3(O)CCN1C[C@H]3C2 1704340713 SOFRTUWWJTVYLM-MBSDFSHPSA-N 439.516 0.658 0 50 ICAA COc1c2c(c(S(=O)(=O)N[C@H](CO)Cc3ccccc3)c3c1C(=O)N(C)CC3)OCO2 263586889 ZIAGCIIBDBQTGS-AWEZNQCLSA-N 448.497 0.934 0 50 ICAA biogenic CNc1cc(N2CCC[C@H]2CNc2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)ncn1 468725134 PXNWEQSVWZKOKS-INIZCTEOSA-N 445.549 0.865 0 50 ICAA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)CN1CCN(c2ncccn2)CC1 1506420195 XXIHNQXQWIKUIB-INIZCTEOSA-N 433.538 0.410 0 50 ICAA CNc1cc(N2C[C@H](O)C[C@@H]2CN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)ncn1 1875360555 IJLGZCZTZWFIGY-HZPDHXFCSA-N 440.556 0.377 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CC5(CCCNC5)C4)cccc3C2=O)C(=O)N1 2325897156 PSFAWEBEVVODAM-MRXNPFEDSA-N 426.473 0.038 0 50 ICAA CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2C)CC1 16625143 QILYJQCTTYZJEX-GOSISDBHSA-N 445.520 0.425 0 50 ICAA CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NCCCN2CCC[C@H](CO)C2)cc1 670457211 HILPOJJVJIVFMK-HNNXBMFYSA-N 434.584 0.278 0 50 ICAA CC(=O)N1CCCN(C(=O)CN2CCN(C)C2=O)CCNC(=O)C[C@@H]1c1ccccc1 952864924 SMMPYMGRBCMLQQ-LJQANCHMSA-N 429.521 0.682 0 50 ICAA CN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)(c2ccccc2F)C1=O 14989026 GXSLLRBJXONTMJ-MWTRTKDXSA-N 445.491 0.940 0 50 ICAA C[C@@H]1CN(Cc2csc(NC(=O)CN3C(=O)[C@H]4[C@H](C3=O)[C@H]3CC[C@H]4O3)n2)C[C@@H](C)O1 252476832 CGFAFODRSYKGKN-VLVBPIOZSA-N 434.518 0.853 0 50 ICAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)CCc1cnccn1)CCCNC2=O 1857711859 OJFIETYXJYEUIH-UHFFFAOYSA-N 441.488 0.575 0 50 ICAA CN1CCN(c2ccc(C(=O)N3CCC(C(=O)N4CCC[C@H]4C(N)=O)CC3)cc2F)CC1 1875254418 MXBKOFDTYWHEOD-FQEVSTJZSA-N 445.539 0.906 0 50 ICAA CCc1n[nH]cc1C(=O)N1CC2(CN(C(=O)Cc3c(O)ncnc3O)CC(C)(C)O2)C1 1875331343 GEZDLYTVEAMCKC-UHFFFAOYSA-N 430.465 0.248 0 50 ICAA COc1ccc2c(c1)CCOC21CCN(C(=O)[C@@H]2[C@H]3CNC[C@@H]3[C@H](O)[C@@H](O)[C@@H]2C)CC1 2356155338 CRFFFYKZXIWOJU-MTLIHHAJSA-N 430.545 0.909 0 50 ICAA CCOC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)N(CC(=O)OC)C(C)=C2C(=O)OCC 1050962 LJYBFLKXUNEXKP-JOCHJYFZSA-N 444.440 0.903 0 50 ICAA CN(C)c1cc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)ncn1 2325886791 JFTJTXRNQSBVQX-HNNXBMFYSA-N 437.460 0.625 0 50 ICAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2C 12445515 NGTIXMHNIGHCTD-UHFFFAOYSA-N 426.385 0.558 0 50 ICAA O=S(=O)(NCCCO)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCO)ccc1-2 3062219 QCWVYDXEYQXJNS-UHFFFAOYSA-N 440.543 0.579 0 50 ICAA O=c1[nH]nnn1-c1ccc(NS(=O)(=O)c2ccc(N3CCCS3(=O)=O)cc2)cc1 225616802 FRFASDAODYSAQL-UHFFFAOYSA-N 436.475 0.296 0 50 ICAA Cc1nc2nc(N)nn2c(C)c1CCC(=O)NC[C@@H]1CCCN(c2nccn3cnnc23)C1 433252008 KXNNNKHVHMNUMM-HNNXBMFYSA-N 449.523 0.726 0 50 ICAA C[C@H](OC(=O)Cn1c(=O)nc(O)c2ccccc21)C(=O)N1CCN(c2ncccn2)CC1 857842803 GEONLCHRTCPPKA-AWEZNQCLSA-N 438.444 0.173 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCCC[C@@H]4C(=O)O)cccc3C2=O)C(=O)N1 2325896756 GBUTUDPHEJQKSN-LSDHHAIUSA-N 429.429 0.292 0 50 ICAA Cn1c(=O)n(CCN2CCOCC2)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1 20706453 JGBWPZKZDXEPPB-UHFFFAOYSA-N 428.468 0.910 0 50 ICAA CO[C@@H]1CN(C(=O)CC[C@@H]2CC[C@H](C(N)=O)O2)C[C@H]1NC(=O)c1cc(C)cc2c[nH]nc12 1875333997 TWUSNDYXNLMKFK-DZOHQFGASA-N 443.504 0.640 0 50 ICAA O=C(CCn1cnnn1)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NC2CC2)C1 1857739142 DMDQETYXDQPACT-HGHGUNKESA-N 431.541 0.061 0 50 ICAA Cc1cc(C)n(CCNS(=O)(=O)c2cnc(N3CCOC[C@H](CO)C3)c(Cl)c2)n1 2325823073 DSJMAALPVRIBAJ-HNNXBMFYSA-N 443.957 0.972 0 50 ICAA C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 252517293 DXZXBEFWPCTDPG-SYNHAJSKSA-N 448.589 0.857 0 50 ICAA NC(=O)CCNC(=O)Nc1cccc(NC(=O)c2ccc(CN3CCNC(=O)C3)cc2)c1 2325748280 CIOSJKXHQWOZSR-UHFFFAOYSA-N 438.488 0.868 0 50 ICAA O=C(NC1CCN(Cc2ccccc2)CC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 61721582 OPSBMZSHOCFAPC-SFHVURJKSA-N 432.546 0.933 0 50 ICAA O=C(N=c1ccn(CC(=O)N2CCOCC2)[nH]1)NCc1ccnn1CCc1ccccc1 1875265321 MZDJKCIDTIITMY-UHFFFAOYSA-N 437.504 0.925 0 50 ICAA CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 102196772 SNPXWSQIUYYBIV-IRXDYDNUSA-N 432.525 0.672 0 50 ICAA O=C1C[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CNC(=O)c2cccc3nncn23)C(=O)N1 1875359703 MZDIQXCBLYBLSW-SJORKVTESA-N 446.467 0.465 0 50 ICAA NC(=O)C1(C(=O)NC[C@H]2CC3(CCOCC3)CN2C(=O)c2cnn3cccnc23)CC1 1875389526 RHZHPXXEGOGFAW-CQSZACIVSA-N 426.477 0.122 0 50 ICAA CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(S(=O)(=O)N(C)C)CC1 67601893 PNNHBWCHYZAGOU-UHFFFAOYSA-N 444.579 0.344 0 50 ICAA COC(=O)[C@@H](Cc1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1)C1CC1 1875355519 MCISNWHPFLVSHI-ZWKOTPCHSA-N 437.456 0.770 0 50 ICAA CC(=O)N[C@H]1[C@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)O[C@H](CO)[C@@H](O)[C@@H]1O 4283229 GJFJDKFSKAEJGX-OXGONZEZSA-N 449.685 0.906 0 50 ICAA in-vitro CCOCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 20354958 SPUGQEBOCRAIMB-UHFFFAOYSA-N 426.521 0.778 0 50 ICAA NS(=O)(=O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 2131881 SRVHJZPQFUCYSZ-UHFFFAOYSA-N 440.503 0.729 0 50 ICAA CN(C[C@@H](O)CF)c1ccc(S(=O)(=O)N[C@@H]2CC23CCCC3)cc1S(N)(=O)=O 2325823553 WYQODUQACOOVFO-BLLLJJGKSA-N 435.543 0.712 0 50 ICAA C[C@H](NC(=O)c1cc(C2CCC2)no1)C1(O)CCN(C(=O)Cn2ccc(O)nc2=O)CC1 2325826136 QETQDPQHQURPMA-ZDUSSCGKSA-N 445.476 0.376 0 50 ICAA O=C(Cn1ccccc1=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857722592 ZMBBBFNFBSUTAU-UHFFFAOYSA-N 425.489 0.687 0 50 ICAA CO[C@H](c1nc(-c2ccc(C(=O)N3CCOCC3)cc2)n(CCS(N)(=O)=O)n1)C1CC1 1875348688 ZAFNKDUPUWEUNS-KRWDZBQOSA-N 449.533 0.804 0 50 ICAA CC(C)=CCN1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc(C)c(c2)OCCNC(=O)C1 1857740276 LNTNBKSBGPJHTE-UTKZUKDTSA-N 446.548 0.367 0 50 ICAA Cc1cnc(C(=O)N[C@@H]2CS(=O)(=O)[C@H]3CN(CC(=O)Nc4ccccc4)C[C@@H]23)cn1 1857698838 KHDOFQBWTVDXDA-JQHSSLGASA-N 429.502 0.251 0 50 ICAA Cc1cc(N2CC[C@H](NC(=O)C(=O)N=c3ccn(-c4ncccc4Cl)[nH]3)C2=O)n(C)n1 1875254106 HNBMALCGXFUKQP-ZDUSSCGKSA-N 442.867 0.245 0 50 ICAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CN(C3CCN(c4ccc(F)cc4)CC3)C[C@@H]2[C@H]1C(=O)NCCO 2356169187 WKVFYPIIYXHZJZ-LEMCTRGDSA-N 435.540 0.439 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2C[C@@H](O)COc1ccc(Cl)cc1 8934529 DCIPOXFVJUJCBF-SNVBAGLBSA-N 440.865 0.693 0 50 ICAA O=C(CN1CCC[C@@H](Cn2ccnn2)C1)NCc1ccc(C(=O)N2CCOCC2)cc1 443604545 SWBBRKGRBRVNHJ-LJQANCHMSA-N 426.521 0.779 0 50 ICAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 100632651 QCNUSYGMVANURL-QGZVFWFLSA-N 431.470 0.932 0 50 ICAA Cc1nn(CC(=O)N2CCC([S@@](C)(=O)=NC(=O)C[C@@H]3CC(C)(C)CO3)CC2)c(=O)o1 2332239054 UTSODWIYAVGRGA-ILHIWHGASA-N 442.538 0.965 0 50 ICAA O=C1NC(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)N4CCc5sccc5C4)C3)C[C@H]12 490859501 OTWRTLPIUADTAU-LSDHHAIUSA-N 431.518 0.701 0 50 ICAA CCOC(=O)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 1857799950 QDFAJMWPVIWCFO-UHFFFAOYSA-N 446.547 0.671 0 50 ICAA CN1C(=O)CC[C@@H]1C(=O)N1CCC([S@@](C)(=O)=NS(=O)(=O)c2cccnc2)CC1 2332238546 BUNSOEYWAQNHMT-YVORESIASA-N 428.536 0.480 0 50 ICAA Cn1cc(C(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)ccc1=O 1857688959 VZGXVIUIHMFUED-UHFFFAOYSA-N 446.891 0.810 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)Cn3cc(Cl)cn3)[C@@H]2SC1 12406536 VPIBZGSOORZASO-CVKUXFQVSA-N 442.881 0.474 0 50 ICAA CCOC(=O)[C@@H](Cc1ccccn1)NC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1 430668662 ISZFXJMCZRDTSR-GOSISDBHSA-N 433.486 0.853 0 50 ICAA CSC1(CNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)O)CCN(C)CC1 427219814 ZZIAAGGECNCUSE-RDJZCZTQSA-N 429.608 0.966 0 50 ICAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@]3(C2)NC(=O)NC3=O)C1=O 791036284 VEROEXMHNUCICH-PKTZIBPZSA-N 449.467 0.807 0 50 ICAA N=c1nnn(CC(=O)N2CC([C@@H]3CCCCN(C(=O)c4ccc5ncccc5n4)C3)C2)[nH]1 1875359273 ZVKZKSFQKMWLQC-CQSZACIVSA-N 435.492 0.430 0 50 ICAA O=C(CCc1ccccc1)[C@@H]1CCCN(C(=O)Cn2nnnc2CN2CCOCC2)C1 23129284 SDFHPHLNCHDPPN-LJQANCHMSA-N 426.521 0.946 0 50 ICAA CNC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)C[C@](C)(O)[C@@H](O)CO3)ccc1OC 1704298548 HRUDBGVVVFBNRU-WMZOPIPTSA-N 428.507 0.110 0 50 ICAA CCCNC(=O)CN1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 263619695 ZZWHFCVSDMNKRX-GOSISDBHSA-N 430.484 0.973 0 50 ICAA N=c1nc(CCC(=O)N[C@@H]2CCC[C@H](CNC(=O)[C@]3(C4CCCC4)CCNC3=O)C2)[nH][nH]1 2325875990 HWJAARNCCOPZGO-PGKMIFDNSA-N 445.568 0.638 0 50 ICAA COC(=O)C1=C(C)NC(=O)[C@@]1(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F 101164932 UULRWQGBOGPFJJ-OAHLLOKOSA-N 435.380 0.801 0 50 ICAA Cc1[nH]nc2ncc(C(=O)NC[C@H]3C[C@H]4CC[C@H]3N(C(=O)CN3C(=O)CCC3=O)C4)cc12 1875361742 ZZLPWIUAHOVPKX-CKEIUWERSA-N 438.488 0.772 0 50 ICAA NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1 39960625 VVWDMRIECHVXDX-UHFFFAOYSA-N 427.460 0.938 0 50 ICAA NC(=O)[C@@H](OC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 758087984 JNTJRTBTUISVHC-CABCVRRESA-N 430.841 0.888 0 50 ICAA CCc1ccccc1C(=O)NC[C@@H]1CN(C(=O)Cn2c(O)nnc2O)CC12CCOCC2 1875331263 BAMPNDJFCWQLSV-MRXNPFEDSA-N 443.504 0.937 0 50 ICAA C[C@@H](CNC(=O)c1ccc(NS(C)(=O)=O)cc1)n1cc(-c2cncc(C(N)=O)c2)nn1 1875342507 UVHOXMWFVSUTIH-LBPRGKRZSA-N 443.489 0.802 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)COc1ccccc1Cl 170624401 WRCBTYDJAIQECJ-GFCCVEGCSA-N 435.868 0.353 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCNCC45CCC5)cccc3C2=O)C(=O)N1 2325897582 ZMWGQHYXKHYAGB-MRXNPFEDSA-N 426.473 0.181 0 50 ICAA O=C(CCn1ccccc1=O)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857677858 PAEAIFVSQXTBMV-HXUWFJFHSA-N 430.549 0.704 0 50 ICAA CC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCN(c2cc(C)nn2C)C1=O 1875260830 FUWONEZEOZEOAL-HOTGVXAUSA-N 427.461 0.426 0 50 ICAA COCCN1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)CC1 23337791 MEEMRGAMEXYLOL-SFHVURJKSA-N 426.920 0.960 0 50 ICAA O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)N1C[C@@]23CCC[C@@]2(C1)C(=O)NC3=O 1875322570 XDBDUIHAJGTXTH-NHCUHLMSSA-N 445.497 0.521 0 50 ICAA CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN4CCOC[C@H]4C3)CC2)cc1 170594821 WJYKBQJDDHVOFF-LJQANCHMSA-N 435.546 0.833 0 50 ICAA O=C(NCC(=O)N1CCOC[C@@H]1C(=O)O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1 486058332 DMRQUCTZAWPNIU-QUCCMNQESA-N 437.452 0.812 0 50 ICAA CC(=O)c1csc(C(=O)N2[C@H]3CC[C@@H]2[C@H](NC(=O)CN(C)S(=O)(=O)N(C)C)C3)c1 1875322125 JAROPOYRCAGLCN-RRFJBIMHSA-N 442.563 0.551 0 50 ICAA C[C@@H](CNC(=O)CN1C(=O)c2ccccc2C1=O)NC(=O)CN1C(=O)c2ccccc2C1=O 19912798 HQFKSMPAWKYTQN-ZDUSSCGKSA-N 448.435 0.200 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12 238755905 KMOUJOKENFFTPU-JBINPLMMSA-N 432.381 0.050 0 50 ICAA endogenous,in-man Cc1nn(CCO)cc1CN1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 2100545667 ZURPLVPKGGDBEB-UHFFFAOYSA-N 428.537 0.996 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2C[C@@H](O)COc1ccccc1 5356648 WXBXKNLKTGNSPR-OAHLLOKOSA-N 439.476 0.562 0 50 ICAA CSC1(CNC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)CCN(C)CC1 427219815 ZZIAAGGECNCUSE-WBVHZDCISA-N 429.608 0.966 0 50 ICAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNc4nc[nH]c5ncnc4-5)cc3C2=O)C(=O)N1 2325895889 LVWWBJZMBBEROD-AWEZNQCLSA-N 433.428 0.750 0 50 ICAA NCCCCCN1CCN(c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325898972 HHZLYEKWMXBEEQ-SFHVURJKSA-N 427.505 0.339 0 50 ICAA C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 33830716 VQUPQWGKORWZII-WDPYGAQVSA-N 434.397 0.333 0 50 ICAA in-vitro,metabolite CC1(C)O[C@@H]2O[C@H](C(=O)NCCC(=O)Nc3nccs3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 239386702 QBKNZJCSBINFFI-KDBYPZKRSA-N 427.479 0.984 0 50 ICAA Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)NS(=O)(=O)c3c(Cl)ccc(F)c3F)nc21 225858965 AQVNWJLUGYVJRZ-UHFFFAOYSA-N 447.807 0.319 0 50 ICAA C[C@@H](NC(=O)c1cc(C2CCC2)no1)C1(O)CCN(C(=O)Cn2ccc(O)nc2=O)CC1 2325826135 QETQDPQHQURPMA-CYBMUJFWSA-N 445.476 0.376 0 50 ICAA CN(CCNS(=O)(=O)c1cccc(-c2nnnn2C)c1)S(=O)(=O)c1cccs1 435208222 QIWQVDPWCSEMEF-UHFFFAOYSA-N 442.548 0.538 0 50 ICAA O=C(c1cc2ccc(O)cc2[nH]1)N1CC2(C1)CN(C(=O)[C@@H]1CCc3nn[nH]c3C1)CCO2 1875359026 RFIZQGFQNWNMQQ-CQSZACIVSA-N 436.472 0.850 0 50 ICAA Cc1nn(-c2nn[nH]n2)c(C)c1NC(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C 2356167329 XIPPASALGFAJMC-AWEZNQCLSA-N 439.480 0.930 0 50 ICAA C[C@@H]1O[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 256007366 VQUPQWGKORWZII-USNKJMDASA-N 434.397 0.333 0 50 ICAA biogenic Cc1ccc(S(=O)(=O)NCCCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(C(C)C)C(=O)[C@@H]24)O3)cc1 828129184 GFUZRPVNKFGJHK-VWNVYAMZSA-N 447.557 0.970 0 50 ICAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)CCCn1cncn1)CCCC(=O)NCCO2 1857714292 XXVKOZDMNNNSBJ-UHFFFAOYSA-N 442.520 0.914 0 50 ICAA Cc1[nH]nc(O)c1CC(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940195234 PXJPDKZGLCOPOT-UHFFFAOYSA-N 428.493 0.805 0 50 ICAA O=C(NCCN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc(F)cc1 19794576 QZDCLDLYIKWSCI-UHFFFAOYSA-N 434.493 0.887 0 50 ICAA COC(=O)Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C 55558861 JRGOEPSDJDAGSQ-UHFFFAOYSA-N 444.467 0.068 0 50 ICAA O=C(NC[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)N1CC(N2CCCC2=O)C1 1470060676 GIQPPKUVIORJDA-QGZVFWFLSA-N 432.496 0.859 0 50 ICAA CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC4(CC3)C[C@](O)(CO)CCO4)cc21 1704300849 ACIOELXAHDBLEK-IBGZPJMESA-N 440.518 0.489 0 50 ICAA Cn1ccnc1[C@]1(CNC(=O)c2ccc(S(=O)(=O)C3CCC3)cc2)NC(=O)NC1=O 1875328778 MMEZHNQTCXFMOB-IBGZPJMESA-N 431.474 0.211 0 50 ICAA O=C(N=c1ccn(C[C@H]2CCOC2)[nH]1)C1(C(=O)N=c2ccn(C[C@H]3CCOC3)[nH]2)CCC1 2325745249 BCTAEGMGWNYVLY-IAGOWNOFSA-N 442.520 0.744 0 50 ICAA CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@H]2[C@@H]1[C@H](C(=O)OCC)C(=O)[C@@H]2C(=O)OCC 248321936 VJQBZKAWMOEZKO-WHCZJHEKSA-N 426.418 0.101 0 50 ICAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@]3(C2)NC(=O)NC3=O)C1=O 791036282 VEROEXMHNUCICH-GOTSBHOMSA-N 449.467 0.807 0 50 ICAA COc1cc(N2CCC3(CC2)C[C@](C)(NC(=O)CSC)[C@@H](O)CO3)nc(OC)n1 1772709180 ILDSVRITHWTISB-UGSOOPFHSA-N 426.539 0.852 0 50 ICAA N=C(N)NCCC[C@H](NC(=O)c1ccc2ccccc2c1O)C(=O)N1CCC[C@H]1C(N)=O 3809190 SKYWIMYOGAWOMB-IRXDYDNUSA-N 440.504 0.383 0 50 ICAA in-vitro Cc1cn(C)nc1C(=O)N1C[C@@H](CO)C2(CCN(C(=O)c3ccc(N)c(N)n3)CC2)C1 1875330497 ZXSCQEBALMXPGV-AWEZNQCLSA-N 427.509 0.275 0 50 ICAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1cnc2nccn2c1)c1nsnc1O 2332239592 VKLMDPFOQBMLOF-ZDUSSCGKSA-N 443.489 0.728 0 50 ICAA CCN(CC)C(=O)Cn1c(=O)n(Cc2ccccc2Cl)c2c1c(=O)n(C)c(=O)n2C 1134693 UJAYQRIRBSVBTF-UHFFFAOYSA-N 433.896 0.771 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCSc1nc2ccccc2[nH]1 8642835 VULSWFRAYZKHRA-UHFFFAOYSA-N 427.490 0.929 0 50 ICAA COc1ccc(C[C@@H]2NC(=O)CCCN(C(C)=O)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704322851 LBVDWXSXDYYPJF-JXFKEZNVSA-N 446.548 0.718 0 50 ICAA CCOCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 19531074 LBPHKCNWIGORNI-UHFFFAOYSA-N 440.548 0.788 0 50 ICAA CC1(C)O[C@@H]2O[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 242547631 KOGJTKKRHBGYHM-SSZWKKLZSA-N 428.463 0.669 0 50 ICAA O=C(CO[C@@H]1CCOC1)N1CCOC[C@@H]1Cc1cn(CCOC2CCSCC2)nn1 1875337755 FEIUBUJKUMOHRS-PKOBYXMFSA-N 440.566 0.766 0 50 ICAA CO[C@@H](c1nc(-c2ccc(C(=O)N3CCOCC3)cc2)n(CCS(N)(=O)=O)n1)C1CC1 1875348689 ZAFNKDUPUWEUNS-QGZVFWFLSA-N 449.533 0.804 0 50 ICAA C[C@H](O)Cc1nccn1CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 2325879702 DRXCIKXRCPFKQW-AWEZNQCLSA-N 426.926 0.993 0 50 ICAA COc1ccc(Cc2nnc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)s2)cc1 8676808 NRBMVUNZMHHPHC-UHFFFAOYSA-N 441.473 0.523 0 50 ICAA CCN1CCN(C[C@H](O)COc2ccc(CNCCN3CCCC3=O)cc2OC)CC1 20449218 MWXSWRPFFHETTF-FQEVSTJZSA-N 434.581 0.784 0 50 ICAA CC(=O)N1CCCN(C(=O)CN2CCN(C)C2=O)CCNC(=O)C[C@H]1c1ccccc1 952864922 SMMPYMGRBCMLQQ-IBGZPJMESA-N 429.521 0.682 0 50 ICAA O=C(c1ccc2c(c1)C(=O)N(CCCO)C2=O)c1ccc2c(c1)C(=O)N(CCCO)C2=O 2154267 OGGCVZLDKRQKTO-UHFFFAOYSA-N 436.420 0.874 0 50 ICAA CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1 12438581 OVWQGHUKLPKWRH-FQEVSTJZSA-N 438.532 0.915 0 50 ICAA CC1(C)CCO[C@H]1CC(=O)N1CCC(n2cc(CNC(=O)c3nccnc3N)nn2)CC1 1875353588 YSERRYIRPVRMIJ-INIZCTEOSA-N 442.524 0.949 0 50 ICAA CN1CCN(S(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2Cl)CC1 72139286 AZVNAWXBAGNWKW-UHFFFAOYSA-N 444.985 0.728 0 50 ICAA Cn1cc(C[C@H](CO)NC(=O)c2sccc2S(=O)(=O)N2CCC(CO)CC2)cn1 1299614039 HYJCMNLQYXPOLD-OAHLLOKOSA-N 442.563 0.208 0 50 ICAA Cc1nsnc1C(=O)N1C[C@H]2CN(S(=O)(=O)Cc3ccc(F)cc3)C[C@@]2(CO)C1 1772805641 NRENNMHCYVXMOX-KBXCAEBGSA-N 440.522 0.882 0 50 ICAA CCc1nc(C)c(Cn2cc(COCCOCC(=O)N3CC=CC[C@@H]3C(=O)O)nn2)o1 1875353669 BQTWPZMAVFAIQL-MRXNPFEDSA-N 433.465 0.960 0 50 ICAA CC1(C)OC[C@@H](CNC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)O1 2325896157 SBKRFSDTICFFCJ-ZBFHGGJFSA-N 430.461 0.398 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2C[C@H](O)COc1ccc(Cl)cc1 8934528 DCIPOXFVJUJCBF-JTQLQIEISA-N 440.865 0.693 0 50 ICAA Cc1nc(N2CCC[C@@H](N3CCNC3=O)C2)cc(N2CCC[C@@H](N3CCNC3=O)C2)n1 229892173 PICIAGCMAALBPT-IAGOWNOFSA-N 428.541 0.773 0 50 ICAA CCC[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1nccn1C)S(N)(=O)=O 1467983115 INIZKOKDNXQWRP-ZIAGYGMSSA-N 429.543 0.998 0 50 ICAA Cc1ccccc1OC[C@@H](O)Cn1c(S[C@H](C)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 2274652 RWSAQADRSHAMDF-NEPJUHHUSA-N 434.474 0.737 0 50 ICAA COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCN1CCOCC1 19821127 LFPIUDQNZWVMPF-UHFFFAOYSA-N 433.552 0.236 0 50 ICAA CCC[C@@H](O)CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 225477141 OMJNTHWJDYFDFX-QGZVFWFLSA-N 425.551 0.885 0 50 ICAA CC[C@@H]1CCO[C@@H]1C(=O)N1CCN(C(=O)c2cnn([C@@H]3CCS(=O)(=O)C3)c2)C[C@H]1C 2325839315 PIDUQPAOLZYBEG-AHCXZYCDSA-N 438.550 0.731 0 50 ICAA O=C(N=S1(=O)C[C@H]2C[C@@H](CN(C(=O)CCC3CCOCC3)C2)C1)C1CS(=O)(=O)C1 2332238344 NAQDIHWZYYKCQJ-HOTGVXAUSA-N 446.591 0.711 0 50 ICAA CC1(C)O[C@@H]2O[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 242547629 KOGJTKKRHBGYHM-NJURLYQPSA-N 428.463 0.669 0 50 ICAA O=C1N[C@H](CC(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)C(=O)Nc2ccccc21 888090327 SCBQAEHKHNSOHL-QGZVFWFLSA-N 449.533 0.002 0 50 ICAA Cc1nsnc1C(=O)N1C[C@@H]2CN(S(=O)(=O)Cc3ccc(F)cc3)C[C@]2(CO)C1 1772805642 NRENNMHCYVXMOX-KDOFPFPSSA-N 440.522 0.882 0 50 ICAA Cn1c(N2CC[C@@H](NC(=O)c3sc(N4CCCC4)nc3Cl)C2)cc(=O)n(C)c1=O 1875329890 IOJYYSZXDCGEMZ-LLVKDONJSA-N 438.941 0.803 0 50 ICAA C[C@@H](NC(=O)c1ccc(Cn2cc(-c3cccc(C(=O)O)n3)nn2)o1)C(=O)NCCF 1875356012 RACDWSRSEHLNIA-LLVKDONJSA-N 430.396 0.884 0 50 ICAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2Cl)CC1 170624429 QAIFMWAITJIBMT-CYBMUJFWSA-N 448.911 0.268 0 50 ICAA O=C([C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1)N1CCC(O)(CN2CCCC2)CC1 2100483600 HKHGQWMOCINXSV-RTWAWAEBSA-N 428.533 0.962 0 50 ICAA CN1CCCN([C@H]2CCC[C@H]2NC(=O)CNS(=O)(=O)c2c(F)cccc2F)CC1 2325735665 CDQCUPITCSJBTQ-SJORKVTESA-N 430.521 0.918 0 50 ICAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)CC[C@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 12185993 HDTQJDSDLYSMOT-JTSKRJEESA-N 449.479 0.696 0 50 ICAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C 2862284 KRNYALHWCSRIDU-UHFFFAOYSA-N 427.504 0.910 0 50 ICAA CCc1noc([C@@]2(O)CCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)C2)n1 225527948 DRWYANASYBEBQU-OAQYLSRUSA-N 427.461 0.609 0 50 ICAA C[C@@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)C[C@@H](C)O1 241693832 QICATGXWJUPUTQ-QBPKDAKJSA-N 428.555 0.091 0 50 ICAA CC1(C)CC(=O)NC[C@@H]1C(=O)N1CCC2(CCN(C(=O)c3cc(C(N)=O)[nH]n3)CC2)CC1 2325876287 PIOMBICQEBUEEX-CQSZACIVSA-N 444.536 0.516 0 50 ICAA Cc1nc(CCNC(=O)[C@H]2CCC(=O)N(CCCN3CCOCC3)C2)nc2c1CCC2 20454877 SBQQWSYSMQBQOS-SFHVURJKSA-N 429.565 0.893 0 50 ICAA C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)C1=O 248014413 HFASMMNQRRVRJA-CSODHUTKSA-N 449.529 0.648 0 50 ICAA O=C(N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1)N[C@@H]1CC(=O)N(C2CC2)C1 429440276 HIRARWWUMBYRRT-HZPDHXFCSA-N 429.525 0.345 0 50 ICAA O=C(Cc1csc(N2CCNC2=O)n1)NS(=O)(=O)c1cnn(Cc2ccccc2)c1 1875262821 HPDNQUKWEFMJIA-UHFFFAOYSA-N 446.514 0.965 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3cc(Cl)c(C)n3)[C@@H]2SC1 19637195 RXQNKTLBJBVSKQ-BBRMVZONSA-N 442.881 0.537 0 50 ICAA C[C@H](NC(=O)COC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(F)cc1)C(=O)N1CCCCC1 725951177 OKJRUAKALDXZAP-WBAXXEDZSA-N 449.479 0.462 0 50 ICAA Cc1nc(=NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)s[nH]1 2325896606 AZABIOQRDJZGLU-CQSZACIVSA-N 442.501 0.974 0 50 ICAA Cc1ccc(OC[C@@H](O)Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)cc1C 170624387 GQRDJVLVTQPPDO-CABCVRRESA-N 431.493 0.283 0 50 ICAA CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)c1 101396972 SJJNMJCLZYZKRT-BZLDKRAPSA-N 429.381 0.877 0 50 ICAA CS(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)CC1 206232514 FMOMUXMOYCLBBP-OAHLLOKOSA-N 442.925 0.644 0 50 ICAA Cn1c([C@@H](O)C2CCCC2)nnc1N1CCN(c2cc(N3CCOCC3)ncn2)CC1 1875318599 UXCUJQLFIKXFAY-IBGZPJMESA-N 428.541 0.992 0 50 ICAA Cc1nn[nH]c1Cn1cc(CO[C@H](C)C(=O)N[C@@](C)(CC(=O)O)c2ccncc2)nn1 1875354215 RGALBFFQGWAGRT-YJYMSZOUSA-N 428.453 0.559 0 50 ICAA CC(=O)N[C@H]1[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@H](O)[C@@H]1O 4283237 SUWPNTKTZYIFQT-XZINFULNSA-N 449.685 0.906 0 50 ICAA in-vitro COc1cc(CN2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@H](O)CN(C)C(C)C 19536684 OUBVKLXNCILRNR-HXUWFJFHSA-N 436.597 0.981 0 50 ICAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CN1CCN(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 239425786 VGDIESMXHMPLAM-SBGOSRAVSA-N 436.512 0.133 0 50 ICAA C[C@H](NC(=O)COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(F)cc1)C(=O)N1CCCCC1 725951176 OKJRUAKALDXZAP-QGTPRVQTSA-N 449.479 0.462 0 50 ICAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cn2cccnc2n1 1857696848 FMLZYYIMMKVELF-GOSISDBHSA-N 426.521 0.809 0 50 ICAA CC(=O)Nc1ccccc1CC(=O)N1CC(CNC(=O)[C@]23C[C@@H]2COC3(C)C)(C(N)=O)C1 1875334158 BOZXGWJHIZEGHN-MWTRTKDXSA-N 442.516 0.433 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)Nc4cncc(C(=O)O)c4)cccc3C2=O)C(=O)N1 2325897325 UQCLECSKBWFLRP-HNNXBMFYSA-N 438.396 0.558 0 50 ICAA CC(=O)N1CCN(Cc2cn([C@H]3C[C@H](C(=O)N4CCC[C@@H]4[C@H](C)C(=O)O)C3)nn2)CC1 1875354056 PKUURLQGPXLZAK-OYSPMZIOSA-N 432.525 0.605 0 50 ICAA CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccccc1)C(=O)O 6566221 AAXWBCKQYLBQKY-IRXDYDNUSA-N 429.477 0.483 0 50 ICAA in-vitro COC(=O)[C@@H]1CCCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCN(C)C)C1=O 11975414 LWQNJPDBIAPGTR-JTSKRJEESA-N 433.480 0.938 0 50 ICAA C[C@H](OC(=O)c1cccc(S(N)(=O)=O)c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 775929395 JTVVAQPQCQXCET-ZDUSSCGKSA-N 435.458 0.457 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC[C@@H](C(=O)O)C4)cccc3C2=O)C(=O)N1 2325896666 CYXQIKNHHSBIFC-IUODEOHRSA-N 429.429 0.150 0 50 ICAA COc1nc(C(=O)N2Cc3nnc(C4CCOCC4)n3[C@@H](Cc3cnc[nH]3)C2)nn1C 2356149866 XPIWWLOFLLGRRM-AWEZNQCLSA-N 427.469 0.472 0 50 ICAA COCCn1c(N2CCN(CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 4316557 SIFBSTUDNGBGPD-UHFFFAOYSA-N 426.521 0.825 0 50 ICAA COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(CNCCCN2CCCC2=O)c1 12055188 GXPRGPFWUGCIRP-HXUWFJFHSA-N 435.565 0.994 0 50 ICAA O=C(O)[C@@H]1COCCN1C(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1 486058331 DMRQUCTZAWPNIU-ICSRJNTNSA-N 437.452 0.812 0 50 ICAA O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 499241811 HNNCZMDVMKARAL-MRXNPFEDSA-N 427.548 0.072 0 50 ICAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCN=c4[nH]cnc5c4CCC5)cc3C2=O)C(=O)N1 2325896160 SCACEQWGYDDYRF-GOSISDBHSA-N 433.468 0.833 0 50 ICAA Cc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C)[C@H](C(=O)N3CCOCC3)C2)cc1C 328592414 LWCUWHYENGNVOL-IEBWSBKVSA-N 437.562 0.877 0 50 ICAA Cn1c(N)c(-c2c(-c3ccc(C(F)(F)F)cc3)[nH]c3c2c(=O)[nH]c(=O)n3C)c(=O)[nH]c1=O 12427773 SKVATJKBPQTYCW-UHFFFAOYSA-N 448.361 0.877 0 50 ICAA COc1ccc(C(=O)N2CCC[C@@H]2C(=O)OC[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c(OC)c1 1875359618 KYNFYKWCYCQYJN-YESZJQIVSA-N 445.472 0.341 0 50 ICAA CS(=O)(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2100533953 MVKTWRZLPUWSGF-AQOAWAETSA-N 446.573 0.884 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCC(C(=O)O)CC4)cccc3C2=O)C(=O)N1 2325897597 ZYOJRECHAIXHKW-HNNXBMFYSA-N 429.429 0.150 0 50 ICAA O=C1CN(S(=O)(=O)c2ccc(-n3c(=O)n4n(c3=O)CCC4)cc2)c2ccccc2N1 12360073 UUNUIXDMEUEHBT-UHFFFAOYSA-N 427.442 0.352 0 50 ICAA N=c1nnn(CC(=O)N2CC([C@H]3CCCCN(C(=O)c4ccc5ncccc5n4)C3)C2)[nH]1 1875359272 ZVKZKSFQKMWLQC-AWEZNQCLSA-N 435.492 0.430 0 50 ICAA CN1CCCN([C@H]2CCC[C@@H]2NC(=O)CNS(=O)(=O)c2c(F)cccc2F)CC1 2325735664 CDQCUPITCSJBTQ-IRXDYDNUSA-N 430.521 0.918 0 50 ICAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1cnc2ncnn2c1O)c1csnn1 2332239563 MZWFUYYJZZENJU-LLVKDONJSA-N 444.477 0.123 0 50 ICAA Cc1nc(-c2c3n(c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)c2=O)CCCC3)no1 169763916 CYTRVWKNHKHCMH-UHFFFAOYSA-N 439.428 0.750 0 50 ICAA CC1(C)O[C@@H]2O[C@H](C(=O)NCCC(=O)Nc3nccs3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 239386701 QBKNZJCSBINFFI-BIGJJFBESA-N 427.479 0.984 0 50 ICAA CC(C)(C)[C@H](NC(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325896687 DNUXEJWWYYDOKI-MLGOLLRUSA-N 444.444 0.115 0 50 ICAA CN(CCOC(C)(C)C)S(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325899018 JJGSMTDYFVDCIH-OAHLLOKOSA-N 437.518 0.883 0 50 ICAA CS(=O)(=O)N1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875242676 XBYFXHDRNARVAU-HZUJVAHNSA-N 432.546 0.494 0 50 ICAA C[C@@H]1CCCCN1S(=O)(=O)N1CCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)CC1 1875260625 GYFFFPRZFOYFBY-MRXNPFEDSA-N 449.533 0.767 0 50 ICAA O=C(NC[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)N1CC(N2CCCC2=O)C1 1470060675 GIQPPKUVIORJDA-KRWDZBQOSA-N 432.496 0.859 0 50 ICAA CCC(=O)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NCCCn2ccnn2)C1 1857701718 UOTJQLJIBIMUFH-WOIUINJBSA-N 432.569 0.914 0 50 ICAA CCN(C(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 25662722 CCNRBHFAXXRYLT-FCGDIQPGSA-N 447.437 0.102 0 50 ICAA COc1ccc([C@H](CC(=O)N=S2(=O)CCC3(CC2)NC(=O)NC3=O)NC(C)=O)cc1 1875346922 DNXSTQVMAWKLAL-RGNYVWFISA-N 436.490 0.629 0 50 ICAA O=C(N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1)c1cccnc1Oc1ccc(Cl)cc1 14745488 LXKIHTCDCMBTRX-MAZHCROVSA-N 430.848 0.717 0 50 ICAA O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O 31161007 IDRSJGHHZXBATQ-ZFORQUDYSA-N 430.365 0.437 0 50 ICAA biogenic,in-vitro CCOCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3c(Cl)cnn3C)CC2)[C@H]1O 1704330358 IBAHFUTWLOXAMV-ZWKOTPCHSA-N 428.917 0.741 0 50 ICAA O=C(NCc1cccnc1-n1cncn1)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2 1857693771 LULCTWCSXSXVBP-WOIUINJBSA-N 425.537 0.759 0 50 ICAA COCCn1cc(CNC(=O)CC[C@@H](O)c2ccc3c(c2)CCC(=O)N3)c(O)nc1=O 2325826065 NLNUFBDXXRATKB-QGZVFWFLSA-N 430.461 0.610 0 50 ICAA COc1ccc(-c2cc(=O)oc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc23)cc1 254438750 DQIVYFNWBDHNFD-TXZRGUEPSA-N 430.409 0.647 0 50 ICAA C=CC(=O)N1CCC(C(=O)Nc2cc(C(N)=O)ccc2CN2C(=O)CN(C)C2=O)CC1 1875370299 JQJWIVMFLWRLBF-UHFFFAOYSA-N 427.461 0.543 0 50 ICAA NS(=O)(=O)c1c[nH]c(C(=O)N2CC3(CCC[C@H]3NC(=O)c3cncc4nc[nH]c34)C2)c1 2332239559 KZXQIQJXMCICOQ-OAHLLOKOSA-N 443.489 0.358 0 50 ICAA COCCNC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3ccc(F)c(F)c3)C2)nn1 15066955 RBBMMFFYKPKUQG-GFCCVEGCSA-N 429.449 0.958 0 50 ICAA O=S(=O)(c1ccc(NC(=S)NCCCN2CCOCC2)cc1)N1CCOCC1 16215678 CKESQSVPLCMGMD-UHFFFAOYSA-N 428.580 0.716 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N(CC(F)F)C3CCS(=O)(=O)CC3)ccc21 225658344 LFOXSFSOGAFTEZ-UHFFFAOYSA-N 437.490 0.710 0 50 ICAA Cc1nc2[nH][nH]cc-2c(=NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)n1 2325895738 IEKHHIFKEUXNPL-MRXNPFEDSA-N 447.455 0.481 0 50 ICAA O=c1cc(CN2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)[nH]c(=O)[nH]1 72153797 ITEUMPCMBTTXEE-GOSISDBHSA-N 427.505 0.574 0 50 ICAA CCC(CC)C(=O)NCc1cn(CC2CN(C(=O)CNC(=O)NCc3ccco3)C2)nn1 1875338294 SCBOBWOGBNKIJM-UHFFFAOYSA-N 445.524 0.881 0 50 ICAA C[C@@H](O)Cc1nccn1CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 2325879703 DRXCIKXRCPFKQW-CQSZACIVSA-N 426.926 0.993 0 50 ICAA Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 2036915 TVZGACDUOSZQKY-LBPRGKRZSA-N 440.420 0.244 0 50 ICAA biogenic,world CN(C)S(=O)(=O)n1cnc(I)c1I 4352743 BRCLUKJLHQKEGH-UHFFFAOYSA-N 427.005 0.747 0 50 ICAA in-vitro CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)Cn3cc(Cl)cn3)[C@H]2SC1 10127190 VPIBZGSOORZASO-JIYNIHLBSA-N 442.881 0.474 0 50 ICAA CS(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)CC1 206239583 SGYXAARYXZNGJJ-OAHLLOKOSA-N 426.470 0.130 0 50 ICAA CC[C@@H](NC(C)C)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 328592625 QDOLGEMCEDNBFG-GOSISDBHSA-N 439.582 0.528 0 50 ICAA Cc1nn(C)cc1S(=O)(=O)N1C[C@H](C)N(S(=O)(=O)c2cn(C)nc2C)C[C@@H]1C 17097072 HOBJHEDKKSKXIL-RYUDHWBXSA-N 430.556 0.243 0 50 ICAA CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@@H](OC)C[C@](O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@H]5[C@H]6O 2332932479 XRARAKHBJHWUHW-SXYJKUFWSA-N 437.577 0.502 0 50 ICAA CC(=O)N[C@H]1[C@H](Oc2ccc3cc(Br)ccc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O 81141021 XCLZKJDWMYDYOK-DUQPFJRNSA-N 426.263 0.925 0 50 ICAA in-vitro CCc1ccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 626095 YZZWWLUZXNVFTO-MRXNPFEDSA-N 443.504 0.273 0 50 ICAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1 1425580 RHKVCOICJCIUHE-UHFFFAOYSA-N 430.552 0.682 0 50 ICAA CCOC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)OC)cc2)CC1 778007577 IKTUTDDXRLHPPT-UHFFFAOYSA-N 427.479 0.945 0 50 ICAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)CCSc2ccc3c(c2)OCCO3)C[C@@H]1O 1615734242 DBSMMFHNXISXOW-HIFRSBDPSA-N 430.548 0.651 0 50 ICAA CC(=O)N1CC(C(=O)OCCN(CCOC(=O)C2CN(C(C)=O)C2)c2ccccc2)C1 2325870469 YSFXCOHOPDIITH-UHFFFAOYSA-N 431.489 0.536 0 50 ICAA C=CC(=O)N[C@@H]1CN(C(=O)Cn2nc3n(c2=O)CCCC3)C[C@H]1c1ccc(OC)cc1 1875383101 GRDCGLCOEGYIGK-ZWKOTPCHSA-N 425.489 0.687 0 50 ICAA COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 9312948 SSRROQKGNNNOOU-CYBMUJFWSA-N 433.465 0.320 0 50 ICAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)CCn2cnnn2)CCCN1 1940195572 YJHGCGGMCOFEID-SFHVURJKSA-N 427.509 0.482 0 50 ICAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)(c2ccccc2F)C1=O 14989021 GXSLLRBJXONTMJ-WAIKUNEKSA-N 445.491 0.940 0 50 ICAA CCN(CC)C(=O)CN1CCN(C(=O)Nc2ccnn2[C@H]2CCS(=O)(=O)C2)CC1 482806259 ZVNKTALTFMKHQI-HNNXBMFYSA-N 426.543 0.261 0 50 ICAA COC[C@H]1CN(c2nc(OCC(F)(F)F)nc(N3CCO[C@@H](COC)C3)n2)CCO1 2325748386 NMGORORKCZYRTD-CHWSQXEVSA-N 437.419 0.516 0 50 ICAA C[C@H]1CN(C[C@@H](C)O)CCN1CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 170601557 OQSMBNGTVVLSAD-ZWKOTPCHSA-N 427.567 0.473 0 50 ICAA COc1cccc([C@]2(CC(=O)N3CCN(C)[C@H](C)C3)CC(=O)N(CCN(C)C)C2=O)c1 299770926 SPQHCDYKNNVLMU-HXOBKFHXSA-N 430.549 0.806 0 50 ICAA CCn1ncc(Cl)c1C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 8815632 BNXPSULGYKFPLC-ZUZCIYMTSA-N 428.854 0.472 0 50 ICAA O=C(c1c[nH]c(=O)cn1)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NC2CC2)C1 2100537928 XYKBVGCQEXOWAS-ULYRPOKDSA-N 429.521 0.382 0 50 ICAA O=C1CC[C@@H](N2Cc3c(NCC(=O)N4CC(O)(c5ccccc5)C4)cccc3C2=O)C(=O)N1 2325896804 HJMOYWDCNVSRHJ-LJQANCHMSA-N 448.479 0.590 0 50 ICAA NCCCCCCNC(=O)COc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325898918 DXGGCGHWXRNZRT-MRXNPFEDSA-N 430.461 0.102 0 50 ICAA CSc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)N1CCOCC1 16624973 DMSQZRBPDBYMLT-UHFFFAOYSA-N 427.548 0.767 0 50 ICAA COC(=O)Cc1cc2c(cc1NC(=O)CN1C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)OCCO2 170600313 MUMJKNOXAYBQMW-HKKFXGGESA-N 426.425 0.919 0 50 ICAA O=C1CC[C@@H](C(=O)N2CCC(N3CCSCC3)CC2)CN1CCCN1CCOCC1 15074469 AAFAPWMCNJKKNI-LJQANCHMSA-N 438.638 0.987 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c12 59730183 MYXNWGACZJSMBT-LHBNDYAWSA-N 432.381 0.092 0 50 ICAA biogenic,in-vitro COCCN1CCC(CN(C)S(=O)(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)CC1 952976049 MLPAXLGYNYMPMJ-UHFFFAOYSA-N 448.611 0.884 0 50 ICAA CCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2nncn2C)C1 1857729518 DBKXXUAPLYQSBZ-KGVIQGDOSA-N 432.569 0.603 0 50 ICAA CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(OCCO)cc1)CC2 14881621 QGLYNNBOXGLWCZ-IBGZPJMESA-N 437.566 0.954 0 50 ICAA Cc1nn(C)cc1[C@@H]1[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H](C)Nc2ncnn21 226439957 PMQMYTKXFOJWFH-XFBWCDHKSA-N 430.494 0.626 0 50 ICAA CCc1ccc(OC[C@H](O)Cn2c(NCCCOC)nc3c2c(=O)[nH]c(=O)n3C)cc1 12378088 PAPBCVLUDJGDAX-OAHLLOKOSA-N 431.493 0.874 0 50 ICAA O=C(CCn1nnnc1CN1CCOCC1)N1CCN(C/C=C/c2ccccc2)CC1 19339568 VOXPZUPQVSJHHD-QPJJXVBHSA-N 425.537 0.753 0 50 ICAA Cc1ccc2nnc(CNC(=O)c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)n2c1 2325896146 RZRPDGYYAJDJDV-INIZCTEOSA-N 432.440 0.729 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCC[C@H](C(=O)O)C4)cccc3C2=O)C(=O)N1 2325896668 CYXQIKNHHSBIFC-WFASDCNBSA-N 429.429 0.150 0 50 ICAA CN(CCCCN(C)[C@@H]1CCN(c2ccn(C)n2)C1=O)[C@@H]1CCN(c2ccn(C)n2)C1=O 2325733318 WVBCKGMJIXTSGJ-QZTJIDSGSA-N 442.568 0.708 0 50 ICAA CC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)NC1CC(n2cc(C(C)(C)NC(N)=O)nn2)C1 2325822439 XTARXGICHNYQHV-RYSNWHEDSA-N 437.570 0.949 0 50 ICAA CC(=O)N[C@H]1CCCN(C(=O)Cn2cnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2)C1 253415575 LBJKSFVBSLPXKG-JKSUJKDBSA-N 436.513 0.714 0 50 ICAA COc1ccccc1S(=O)(=O)NCCN(CCO)S(=O)(=O)c1ccccc1OC 253421799 XEADEJBQRUEMED-UHFFFAOYSA-N 444.531 0.665 0 50 ICAA CN1C(=O)C[C@H](NS(=O)(=O)c2c(Br)cc3[nH]c(=O)oc3c2Cl)C1=O 225830293 IROKOSMDMHQELX-LURJTMIESA-N 438.643 0.573 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CC[C@]5(CCCNC5)C4)cccc3C2=O)C(=O)N1 2325897340 UVRKFNDPFUVXAN-HXOBKFHXSA-N 440.500 0.429 0 50 ICAA Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1Cc1ccco1 20533192 AXJSOXRNMSDKQZ-UHFFFAOYSA-N 426.477 0.740 0 50 ICAA CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 113548964 HLVGVJFVAKPFOZ-NFOTXUCKSA-N 427.801 0.386 0 50 ICAA CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)Cn1cccnc1=O)C2 1857673278 RMQDEZYVYMLQGV-KGVIQGDOSA-N 432.521 0.526 0 50 ICAA N=c1nc(-n2cccn2)cc(N2CCN([C@H]3CCCN(C4CCOCC4)C3=O)CC2)[nH]1 1875264989 FRCMLQQOONSZBR-KRWDZBQOSA-N 426.525 0.367 0 50 ICAA O=C1CC[C@@H](N2Cc3c(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897172 PZGZUHOIXQHOFU-ZWKOTPCHSA-N 435.436 0.873 0 50 ICAA CN(CCN1CCOCC1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl 20449860 HWZXPKBUXIBRGP-SFHVURJKSA-N 426.920 0.960 0 50 ICAA CNC(=O)CNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccnc(C)c1)C2 2100544927 BJHIWRCGROOHEI-DNVFCKCGSA-N 429.565 0.950 0 50 ICAA CNC(=O)Cc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c(O)c1 2325899630 OTBSTYPAZVCCRO-UHFFFAOYSA-N 429.458 0.971 0 50 ICAA O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12 4136964 ISQRJFLLIDGZEP-CMWLGVBASA-N 432.381 0.050 0 50 ICAA biogenic,in-vivo Cn1c(=O)c2cc(C(=O)NCCN3CCOCC3)n(Cc3ccccc3)c2n(C)c1=O 23135270 TUCCYDHBROBBFU-UHFFFAOYSA-N 425.489 0.149 0 50 ICAA Cn1ccc(N2CC[C@H](NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)C2=O)n1 1875259172 CCUZGJDKSJSGIE-KBPBESRZSA-N 437.547 0.947 0 50 ICAA CN(C)S(=O)(=O)c1ccc(C(=O)NCCNC2=NS(=O)(=O)c3ccccc32)cc1 2846793 BTRJGCCPRUGUAF-UHFFFAOYSA-N 436.515 0.405 0 50 ICAA Cc1ccc(Cn2c(-n3nc(C)c(C)c3C)nc3c2c(=O)n(CC(N)=O)c(=O)n3C)cc1 12518494 GLXRBVIIONVBKH-UHFFFAOYSA-N 435.488 0.850 0 50 ICAA CCN1CCN(CC(=O)N2CCC[C@H](CNS(=O)(=O)c3ccc(OC)cc3)C2)CC1 20997649 RBQJVXHWCPCBAL-GOSISDBHSA-N 438.594 0.850 0 50 ICAA CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)C2)cc1 245255462 IJQHXIQFOLXWSR-ZBFHGGJFSA-N 443.547 0.349 0 50 ICAA O=C1NC(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)N4CCc5sccc5C4)C3)C[C@@H]12 490859498 OTWRTLPIUADTAU-CABCVRRESA-N 431.518 0.701 0 50 ICAA COC(=O)C1(C(=O)OC)CCC(n2cc(C[C@@H]3CCN(C(=O)c4cnn[nH]4)C3)nn2)CC1 2325821881 JMGXYFGWDWHSOE-ZDUSSCGKSA-N 445.480 0.549 0 50 ICAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CN1CCN(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 239425785 VGDIESMXHMPLAM-ABFWNZAKSA-N 436.512 0.133 0 50 ICAA COc1ccc(Oc2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 253497359 AEQYPMPSPOCXMS-GSNCRSPSSA-N 446.408 0.773 0 50 ICAA NS(=O)(=O)c1c[nH]c(C(=O)N2CC3(CCC[C@@H]3NC(=O)c3cncc4nc[nH]c34)C2)c1 2332239558 KZXQIQJXMCICOQ-HNNXBMFYSA-N 443.489 0.358 0 50 ICAA CCCNC(=O)[C@H]1CN(S(=O)(=O)C[C@H]2CCCS(=O)(=O)C2)c2ccccc2O1 390832840 OBQNIHFWCKZPTJ-WMLDXEAASA-N 430.548 0.935 0 50 ICAA C[C@@H](C(=O)N[C@H]1C[C@H]2CC[C@H]1N(C(=O)c1cccc3c1CNC3=O)C2)N1C(=O)CCC1=O 1875334646 XPXXUYZRMXLCHH-RUZGCFLTSA-N 438.484 0.577 0 50 ICAA Cc1nc2nc(=N)[nH]n2c(C)c1CC(=O)N[C@@H](Cc1nn[nH]n1)c1ccc(F)cc1F 1875350996 HVEYMORTENVQRR-AWEZNQCLSA-N 428.407 0.588 0 50 ICAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)CN1CCOC1=O)CC2 14989802 ANXUEZJLDCGFDJ-UHFFFAOYSA-N 433.461 0.793 0 50 ICAA COC1(CNC(=O)COCc2scnc2C)CN(C(=O)CN2CCCCCC2=O)C1 1875345492 ZERDXPNRCJPZDP-UHFFFAOYSA-N 438.550 0.714 0 50 ICAA CCN(CC)C(=O)Cn1cc(-c2ccc(F)c(C(=O)N[C@]3(C(=O)O)C[C@H](O)C3)c2)nn1 1875353999 NNBCEBRNYCERLW-NXHRWCDGSA-N 433.440 0.661 0 50 ICAA Cc1ccn2ncc(C(=O)N[C@H](C)CN(C)C(=O)c3nnn([C@H]4CCOC4)c3C)c2n1 2325827710 OAODPYSKAQTJGT-HIFRSBDPSA-N 426.481 0.790 0 50 ICAA O=C1CC[C@@H](N2Cc3c(cccc3-c3ccc(C(=O)O)c(-n4cnnn4)c3)C2=O)C(=O)N1 1875355917 GVQHGIZXHAVIOU-MRXNPFEDSA-N 432.396 0.789 0 50 ICAA C[C@H]1CN(CCN(C)C(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)C[C@@H](C)O1 2325896062 PZGJMVUALLTDRG-KHYOSLBOSA-N 442.516 0.629 0 50 ICAA CCCc1c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H]([C@H](C)O)C(=O)N3C2)cnn1-c1ccccc1 14742734 XNYYONFCIZJCNV-KODHJQJWSA-N 425.489 0.403 0 50 ICAA O=C1CO[C@H]2CCN(C(=O)CCNS(=O)(=O)c3ccccc3Br)C[C@H]2N1 225489022 ODMUBMVRFSQQDX-OLZOCXBDSA-N 446.323 0.233 0 50 ICAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@@H]2CCC(=O)N2)CCO3)CC1 299772410 WQKLRNHIXZDBFU-SFHVURJKSA-N 430.505 0.960 0 50 ICAA Cn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)c2cc(-n3cnnn3)n[nH]2)cn1 1857721464 QCVZFSYYRQKGGK-WMZOPIPTSA-N 426.485 0.187 0 50 ICAA Cn1c(=O)c2c(nc(NCCN3CCOCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 19944074 PNDDPNGCLVUMBL-UHFFFAOYSA-N 432.912 0.880 0 50 ICAA COc1ccc([C@@H](C(=O)O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)cc1F 1506405968 IQSYZOUIEXZMOT-KRWDZBQOSA-N 431.486 0.545 0 50 ICAA O=C1CN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C2(CCNCC2)N1 1875358941 NUKGHGBVWJHZMU-UHFFFAOYSA-N 425.466 0.716 0 50 ICAA O=C(c1cn[nH]c1)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nc[nH]n2)C1 2100483007 MABLQMGJIBSAMS-LLGFUMIMSA-N 442.524 0.177 0 50 ICAA COc1cc2cc(c1)C(=O)N[C@H]1CNC[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2 2356162695 PEPLXVAYGCETRH-ICSRJNTNSA-N 427.457 0.862 0 50 ICAA COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 4349794 OZBAVEKZGSOMOJ-MIUGBVLSSA-N 446.408 0.353 0 50 ICAA biogenic,in-vitro COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCCN2CCOCC2)cc1C 12440699 FTDQCYMNAWCHKC-HXUWFJFHSA-N 432.565 0.875 0 50 ICAA O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1ccccc1 20103228 MFOIFLDIUYJYBZ-LJQANCHMSA-N 436.516 0.559 0 50 ICAA NS(=O)(=O)c1ccc(F)c(C(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)c1 828145311 TVWHAJMWHIXJRS-BGWLNWIQSA-N 444.532 0.771 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4nc(=NC5CC5)cc[nH]4)cc3C2=O)C(=O)N1 2325895570 DKVQQNWTVPBQNN-INIZCTEOSA-N 434.456 0.164 0 50 ICAA Cn1c(SCC(=O)Nc2cc(=O)n(C)c(=O)n2C)nc2sc3c(c2c1=O)CCC3 2862502 KKMWUNDOHJRMBN-UHFFFAOYSA-N 433.515 0.612 0 50 ICAA COc1c2c(c(S(=O)(=O)N[C@@H](CO)Cc3ccccc3)c3c1C(=O)N(C)CC3)OCO2 263586890 ZIAGCIIBDBQTGS-CQSZACIVSA-N 448.497 0.934 0 50 ICAA biogenic C[C@@H]1CN(C(=O)CCc2nnc(O)nc2O)CC[C@@H]1CNC(=O)[C@@](C)(O)C(F)(F)F 2325876380 SVVOAXZJSNEPPE-XIZWVBILSA-N 435.403 0.130 0 50 ICAA CCCNC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(c1cncc(C(N)=O)n1)C2 2100555303 PUAYNLUAZLVVFE-HYFFOGBASA-N 430.553 0.799 0 50 ICAA O=C(N[C@H]1CC[C@H]2C[C@H]1CN2C(=O)c1ccnc(-n2cccn2)c1)c1cc(O)nc(O)n1 1875358562 AHEHUJVNUAACJA-KKUMJFAQSA-N 435.444 0.892 0 50 ICAA O=C1CC[C@H](N2Cc3c(C(=O)NC[C@H]4Cc5ccccc5CN4)cccc3C2=O)C(=O)N1 2325895852 LBEPLTVGMONRNM-UZLBHIALSA-N 432.480 0.892 0 50 ICAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1cnc2ncnn2c1O)c1csnn1 2332239564 MZWFUYYJZZENJU-NSHDSACASA-N 444.477 0.123 0 50 ICAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2c[nH]c(=O)[nH]c2=O)C3=O)cc1 3099991 PRCSPSXUIMULKB-UHFFFAOYSA-N 441.377 0.395 0 50 ICAA O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCn1c(=O)c(=O)[nH]c2ccccc21 334161659 GADLPLCJELUBFT-KMFMINBZSA-N 431.518 0.532 0 50 ICAA O=C1CC[C@H](N2Cc3c(cccc3S(=O)(=O)NC[C@H](O)c3ccccc3)C2=O)C(=O)N1 2325899523 IYWDUXDETLVMQQ-IRXDYDNUSA-N 443.481 0.460 0 50 ICAA O=C(NCCN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccc1 22358289 GHGICUCOBIUVFC-UHFFFAOYSA-N 430.530 0.426 0 50 ICAA CCS(=O)(=O)CCOc1ccc(S(=O)(=O)N2CCO[C@H](C(=O)C3CC3)C2)cc1 225830418 WRLYCRCVTMPRRM-KRWDZBQOSA-N 431.532 0.869 0 50 ICAA Cc1[nH]ccc1C(=O)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NCC(N)=O)C1 1857729285 CYIUYHXBPDDOGY-DRSNIGMVSA-N 431.537 0.258 0 50 ICAA CC(C)n1cc(S(=O)(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cn1 2325887149 WDFZHHVVDWPRPO-KRWDZBQOSA-N 445.501 0.704 0 50 ICAA CC[C@@H](C(=O)N=c1cc(C)o[nH]1)N1CCN([C@@H](CC)C(=O)N=c2cc(C)o[nH]2)CC(O)C1 2325720612 LCSAKTFJUFRMQX-IRXDYDNUSA-N 448.524 0.236 0 50 ICAA CC(=O)Nc1nnc(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)s1 2325819775 PTOHHAHNGSOVPZ-GXFFZTMASA-N 437.503 0.911 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCC[C@H]5CNC[C@H]54)cccc3C2=O)C(=O)N1 2325897576 ZMQDZIUFCGNPDR-RRQGHBQHSA-N 426.473 0.037 0 50 ICAA O=C(NCCN1CCOCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 20728856 DOXPNIJSSFJCAZ-UHFFFAOYSA-N 427.431 0.808 0 50 ICAA CN1CCCN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@@H](C(N)=O)C3)cn2)CC1 229834694 JHHMWDYNKFLFOC-HXUWFJFHSA-N 435.532 0.960 0 50 ICAA Cc1nnc(COCC(=O)N2CCC[C@H](C)[C@@H]2CNC(=O)c2ccc(N)c(N)n2)s1 1875362560 JVVJYSCXLKZEGB-NHYWBVRUSA-N 433.538 0.980 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)c4ccc(C(=O)O)cc4)ccc3C2=O)C(=O)N1 2325896782 GVZMSRUIYWPIRM-MRXNPFEDSA-N 443.437 0.947 0 50 ICAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCN2CCOCC2)cc(OC)c1 20210718 QEGJHCZLYZXZAC-FQEVSTJZSA-N 434.537 0.233 0 50 ICAA CSCC(=O)N1C[C@H]2CN(CC(=O)N3C[C@H](C)O[C@H](C)C3)C[C@]2(CCC(=O)O)C1 1772711262 GSDYKVFCAAWPKA-UIVXKWKOSA-N 427.567 0.610 0 50 ICAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1nonc1C 1857739805 TVXNYJAHBRIUCL-JKSUJKDBSA-N 427.461 0.988 0 50 ICAA CN(CC(=O)OC(C)(C)C)[C@@H]1CN(Cc2nnc3n(C)c(=O)c4sccc4n23)C[C@H]1O 253415639 NGAFNUOYCYGNIL-ZIAGYGMSSA-N 448.549 0.461 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@H](O)COc1ccccc1Cl 170624402 WRCBTYDJAIQECJ-LBPRGKRZSA-N 435.868 0.353 0 50 ICAA CNc1cc(N2CCC[C@@H]2CNc2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)ncn1 468725136 PXNWEQSVWZKOKS-MRXNPFEDSA-N 445.549 0.865 0 50 ICAA NC(=O)NC1(C(=O)N2CCN([C@H]3CCCN(C(=O)[C@@H]4CC45CCCC5)C3)C(=O)C2)CC1 1875334707 AGCOPWNSWRKCIB-HOTGVXAUSA-N 431.537 0.429 0 50 ICAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccc2nnc(O)n2c1)c1csnn1 1875361344 RXKCZWHOKBXXKX-CYBMUJFWSA-N 443.489 0.728 0 50 ICAA Cc1ncncc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325896288 VPRWGMGDPAAZDX-KRWDZBQOSA-N 435.440 0.549 0 50 ICAA O=C1NCCN(C2Cc3ccccc3C2)[C@H]1CC(=O)N1CCN(C(=O)c2ccco2)CC1 12300507 FFZBPMQOTWEHQK-FQEVSTJZSA-N 436.512 0.922 0 50 ICAA COC(=O)C[C@@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)n2ccccc2nc1=O 205945942 MXIDESAVEALKNX-ZDUSSCGKSA-N 427.413 0.968 0 50 ICAA C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)C1=O 248014418 HFASMMNQRRVRJA-XGHQBKJUSA-N 449.529 0.648 0 50 ICAA COc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2)cc1 11771157 YOOLFKCMBKOGJI-PMACEKPBSA-N 430.549 0.686 0 50 ICAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCCO 245256371 PUBUQGAQJCPAIP-HDJSIYSDSA-N 431.942 0.649 0 50 ICAA CS(=O)(=O)N(CC(=O)N1CCN(c2ncccc2C(N)=O)CC1)c1cccc(F)c1 952976225 RIQPPIZBNDJIPA-UHFFFAOYSA-N 435.481 0.434 0 50 ICAA COC(=O)c1c(-c2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)cnn1C 1875355551 MTQSSTRCFPCDQN-INIZCTEOSA-N 449.427 0.215 0 50 ICAA COc1ccc(CN(CC(=O)O)C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)cc1OC 2325747527 CALJKKUENKGNPO-CQSZACIVSA-N 429.495 0.724 0 50 ICAA C[C@H](NC(=O)COC(=O)[C@H]1C[C@H](O)CN1C(=O)c1ccc(F)cc1)C(=O)N1CCCCC1 725951175 OKJRUAKALDXZAP-JCGIZDLHSA-N 449.479 0.462 0 50 ICAA CCCN(CCC)S(=O)(=O)N1CCN(C(=O)c2sccc2S(N)(=O)=O)CC1 1449051839 PTPKSQMEHDRTPM-UHFFFAOYSA-N 438.597 0.520 0 50 ICAA O=C(NC[C@H]1CN(C(=O)c2cnn[nH]2)CC[C@]12CCOC2)c1cnc2c(=O)[nH]ccc2c1 2332239512 BDJSHEKTXZLRKN-YCRPNKLZSA-N 437.460 0.340 0 50 ICAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)cc1 40043010 GEZIHGMBSHGBKC-MRXNPFEDSA-N 429.564 0.500 0 50 ICAA C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O 255966823 CIAXXTSXVCLEJK-UZXAXMQNSA-N 448.380 0.489 0 50 ICAA biogenic COc1ccc(Oc2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 1857797416 AEQYPMPSPOCXMS-DSTKQXLTSA-N 446.408 0.773 0 50 ICAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(CC3CC3)CC2)cc(OC)c1 19143590 KZFPRHNOPVMRFI-OAQYLSRUSA-N 430.549 0.949 0 50 ICAA COCCc1noc([C@H](CCS(C)(=O)=O)n2cc(C(=O)OC)c3n[nH]c(=O)c-3c2)n1 263587575 IKPKXBXXKWTKBE-LBPRGKRZSA-N 439.450 0.059 0 50 ICAA COc1ccc2c(c1)OCCn1cc(nn1)CCC(=O)NCCN1CCN(CC1)C2=O 1704323632 SLDGFOHKLVHTOU-UHFFFAOYSA-N 428.493 0.186 0 50 ICAA Nc1ncccc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325895276 QNNRCWZVPHPEKA-MRXNPFEDSA-N 435.440 0.428 0 50 ICAA Cc1nccc(=NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325897354 VBGHLNWURQRQHP-MRXNPFEDSA-N 436.472 0.912 0 50 ICAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)CC1 2578359 LLADQGLHEJWCMU-AWEZNQCLSA-N 448.911 0.268 0 50 ICAA O=C(O)CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 83254110 HRGPPBXEZFBGDJ-MPGHIAIKSA-N 447.554 0.353 0 50 ICAA in-vitro CN(C)S(=O)(=O)c1ccc(N2CC[C@H](CNc3ccccn3)C2)c(S(N)(=O)=O)c1 225539560 LXQMKRNIMXWCBE-CQSZACIVSA-N 439.563 0.918 0 50 ICAA CC(=O)N[C@@H]1[C@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)O[C@H](CO)[C@H](O)[C@H]1O 242495545 GJFJDKFSKAEJGX-OLMNGRFOSA-N 449.685 0.906 0 50 ICAA COCCn1c(N)c(C(=O)CN[C@@H](C)c2ccc(N3CCCNC3=O)cc2)c(O)nc1=O 1875350989 HJTUHQRNJGBWIV-ZDUSSCGKSA-N 444.492 0.631 0 50 ICAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)cc1 14109304 VGPJKZFBRAQZRV-UHFFFAOYSA-N 429.564 0.500 0 50 ICAA O=C1NCCN(C2Cc3ccccc3C2)[C@@H]1CC(=O)N1CCCN(c2ncccn2)CC1 14976679 XGNHRSDTEBWDQV-OAQYLSRUSA-N 434.544 0.873 0 50 ICAA C[C@H]1CN(C(=O)CN(C)CCCCN(C)CC(=O)N2C[C@H](C)O[C@H](C)C2)C[C@@H](C)O1 2325733299 KVXKDOQBAWZIAD-FGYAAKKASA-N 426.602 0.902 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(Cl)c(C)nn3C)[C@H]2SC1 9201601 LJSRYNMAEYOESR-ZUZCIYMTSA-N 428.854 0.297 0 50 ICAA O=C(C[C@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NCC1CCN(CCO)CC1 23214972 QMFWZDJTDTUCDN-IBGZPJMESA-N 440.947 0.990 0 50 ICAA O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1 463082472 DKEBRVJORQUPGX-KRWDZBQOSA-N 428.489 0.437 0 50 ICAA COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 9311920 SSRROQKGNNNOOU-ZDUSSCGKSA-N 433.465 0.320 0 50 ICAA CCN(C(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O 101019874 CCNRBHFAXXRYLT-WJFTUGDTSA-N 447.437 0.102 0 50 ICAA COc1ccc(C[C@H](O)C(=O)NC2CC(NC(=O)[C@H](O)Cc3ccc(OC)cc3)C2)cc1 2325715878 VGICMJLMCNTSGR-YFCHSCLWSA-N 442.512 0.974 0 50 ICAA Cn1c(C(=O)N2CCCCN[C@H](c3ccccc3)CC(=O)NCCC2)cc(=O)n(C)c1=O 2356162296 GNJXZPZNMYUYEW-SFHVURJKSA-N 441.532 0.547 0 50 ICAA Cc1noc(C)c1S(=O)(=O)N[C@@H]1CN2CCCC[C@]2(C(=O)N(C)Cc2ncc[nH]2)C1 1857702445 BNOGXCKUSGEKFM-HNAYVOBHSA-N 436.538 0.948 0 50 ICAA Cn1c(=O)c2c(ncn2CCCC(=O)NS(=O)(=O)c2cccc(Cl)c2)n(C)c1=O 2325702854 UQFDSSONPKRGIR-UHFFFAOYSA-N 439.881 0.372 0 50 ICAA CN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1N=CNN12)[C@@H]1CCN(CC(F)(F)F)C1=O 732781027 SYDSOACXTDLEPU-LLVKDONJSA-N 444.395 0.333 0 50 ICAA Cn1cc(-c2ccc(N3CCC[C@@H](C(=O)Nc4ccc(S(N)(=O)=O)cc4)C3)nn2)nn1 2325899581 LXYRHJJUNNAEKM-CYBMUJFWSA-N 442.505 0.775 0 50 ICAA O=C(CCS(=O)(=O)c1ccccc1)N[C@@H]1CN2CCCC[C@@]2(C(=O)NCCCO)C1 1857682402 KCWZYEFZIOUJKG-UWJYYQICSA-N 437.562 0.462 0 50 ICAA COc1ccc(CCN2C(=O)[C@@H](CC(=O)N[C@@H](CO)CCSC)N=C2O)cc1OC 252572216 YZEJHQMRORGMKX-HUUCEWRRSA-N 439.534 0.991 0 50 ICAA CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1C(=O)N([C@@H](C(=O)O)C(C)C)C(=O)[C@@H]31 257367476 AXVNPMZXOMDWIQ-OYXAZORUSA-N 446.456 0.223 0 50 ICAA Cn1cccc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c1=O 1857715568 YAERSDICAOHDHY-UHFFFAOYSA-N 425.489 0.838 0 50 ICAA COc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCC2(CC1)OCC[C@@](C)(O)[C@@H]2O 1704311653 DZXTVQLMUAWSFP-RBUKOAKNSA-N 437.518 0.936 0 50 ICAA O=C(N[C@H](CO)CCO)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 2325861042 CWVYSOZAGKIHQL-ZFWWWQNUSA-N 435.340 0.852 0 50 ICAA Cc1cccc(Cn2c(-n3nc(C)c(C)c3C)nc3c2c(=O)n(CC(N)=O)c(=O)n3C)c1 12518467 XOMHCQOTQNOJQH-UHFFFAOYSA-N 435.488 0.850 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4cccc(-n5cccn5)n4)cc3C2=O)C(=O)N1 2325886968 PGARIGJHUHDQAA-SFHVURJKSA-N 444.451 0.958 0 50 ICAA CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O 34164615 XNOVFZQMJSRWNJ-PDOZGGDVSA-N 449.412 0.449 0 50 ICAA in-vitro COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCCO)CC2)cc1 253387453 DYHCGFRIYOAUMI-SHTZXODSSA-N 427.523 0.005 0 50 ICAA Cn1ccc2c1CN(C(=O)CNc1cccc3c1C(=O)N([C@@H]1CCC(=O)NC1=O)C3=O)CC2 2325896768 GMTQCGCYCXDFGY-MRXNPFEDSA-N 449.467 0.423 0 50 ICAA Cc1cc(=NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)n([C@H]2CCS(=O)(=O)C2)[nH]1 334159193 YXLMJNGIVBPSBR-ZDUSSCGKSA-N 431.474 0.336 0 50 ICAA C[C@H]1CN(C(=O)c2c[nH]n3c2nc(=O)c2ccccc23)CCN1c1nccn2cnnc12 434497274 CWXPDDTVETUDGL-ZDUSSCGKSA-N 429.444 0.964 0 50 ICAA O=C(COC(=O)[C@@]1(O)CCc2cc(Br)ccc2C1)N[C@@H]1CCCCNC1=O 2325823685 AOKWKVJCXXXFFD-DNVCBOLYSA-N 439.306 0.997 0 50 ICAA Nc1c(C(=O)N2CC3(C2)SCC[C@H]3NC(=O)[C@@H]2CNC(=O)N2)ccc(Cl)c1F 2325850558 BGLXDVMAISWDHQ-WDEREUQCSA-N 427.889 0.559 0 50 ICAA COc1ccc(CN2CCc3nnc(CNC(=O)[C@@H]4CCC(=O)N4)n3CC2)c(OC)c1C 14986609 ZXIUKQLVBJULIN-INIZCTEOSA-N 442.520 0.557 0 50 ICAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O 101453235 GTGQRWQUWXPFBW-YUWJWYLASA-N 429.381 0.739 0 50 ICAA COc1ccc(O)cc1C(=O)N1C[C@@H](NC(=O)CSCC(N)=O)CC12CCOCC2 1875346830 CJBFZHKRHAEVIQ-ZDUSSCGKSA-N 437.518 0.499 0 50 ICAA O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)C(=O)NCCc1cccc(O)c1 2325722180 AGWARSLRJCWIMN-UHFFFAOYSA-N 431.923 0.861 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CCN(c5ncccn5)CC4)ccc3C2=O)C(=O)N1 2325897584 ZQHMTYPHPXEETQ-QGZVFWFLSA-N 449.471 0.592 0 50 ICAA COc1cccc([C@@]2(CC(=O)N3CCN(C)[C@@H](C)C3)CC(=O)N(CCN(C)C)C2=O)c1 299770923 SPQHCDYKNNVLMU-GAJHUEQPSA-N 430.549 0.806 0 50 ICAA COc1ccc([C@H]2[C@@H](C(=O)NCCc3cnc[nH]3)C[C@H]3CN(C(C)=O)CC(=O)N32)cc1 1857727721 YAKICEWUSKAUOR-CUWPLCDZSA-N 425.489 0.898 0 50 ICAA CC[C@@H]1CCO[C@@H]1C(=O)N1CCN(C(=O)c2cnn([C@H]3CCS(=O)(=O)C3)c2)C[C@H]1C 2325839317 PIDUQPAOLZYBEG-LMSBXDPUSA-N 438.550 0.731 0 50 ICAA COCCN1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)CC1 11712763 NMJZUUNDVWDEOG-SFHVURJKSA-N 434.537 0.185 0 50 ICAA O=C(NCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 245245144 AEIOHSPVNBZTSU-GZHDQSLTSA-N 427.457 0.150 0 50 ICAA CCN(C)C(=O)[C@H]1CSCN1C(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1 469389995 BTJUMGQYSNFEDG-IUODEOHRSA-N 440.547 0.067 0 50 ICAA CC[C@@H](O)CN(Cc1ccccc1)S(=O)(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 1875265007 QHDRZEYYRATEOC-OAHLLOKOSA-N 432.502 0.594 0 50 ICAA Cn1[nH]c(=NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cc1C1CC1 2325886569 ASUPVGNLSUJPRW-MRXNPFEDSA-N 436.472 0.802 0 50 ICAA COc1ccc(CN2CC[C@H](NC(=O)N[C@@H]3CCN(CC(C)(C)O)C3)C2=O)c(OC)c1 2325827963 VHLJZIYHWHSPRW-AEFFLSMTSA-N 434.537 0.949 0 50 ICAA Cn1nc(C(=O)N2C[C@]34CCC[C@]3(C2)CN(C(=O)[C@@H]2CCc3nn[nH]c3C2)C4)cc1O 2332239600 XAJPVPTVJXOIDG-OBVPDXSSSA-N 425.493 0.504 0 50 ICAA Cc1c(S(=O)(=O)N[C@H]2C[C@H]3CN(c4ccccn4)CCN3C2=O)coc1C(=O)N(C)C 1875391963 PVSPGSYOQLHNGJ-GJZGRUSLSA-N 447.517 0.453 0 50 ICAA Nc1c(Br)cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1Br 245254828 CISNLIVSVBAEAT-BRANHHFCSA-N 428.077 0.006 0 50 ICAA CSC1(CNC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)CCN(C)CC1 427219813 ZZIAAGGECNCUSE-NVXWUHKLSA-N 429.608 0.966 0 50 ICAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(OC)cc(OC)c1)c(=O)n2C 12445461 BVFSGUPEVCVKPM-UHFFFAOYSA-N 442.428 0.846 0 50 ICAA CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCC(=O)O 113512956 ZKCDWMFMVAYYED-UHFFFAOYSA-N 439.502 0.695 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)c(C)c3Cl)[C@@H]2SC1 9201586 PZTGCMIGAKBWKF-NHYWBVRUSA-N 428.854 0.297 0 50 ICAA Cc1nc[nH]c1C(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCCO)C1 1857698549 XHBRCXRHJZBLTH-KGVIQGDOSA-N 433.553 0.550 0 50 ICAA CC(C)[C@@H](O)Cc1cn(Cc2ccccc2C(=O)NCCNC(=O)c2cc[nH]n2)nn1 1875316336 KBFZXRVUJIHNHS-IBGZPJMESA-N 425.493 0.769 0 50 ICAA CN1C(=O)C[C@](CC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)(c2ccccc2F)C1=O 14989031 GXSLLRBJXONTMJ-HJPURHCSSA-N 445.491 0.940 0 50 ICAA Cc1cc(=NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]cn1 2325896722 FAJYITUUJBKPJM-MRXNPFEDSA-N 436.472 0.912 0 50 ICAA COCCN1CCN(c2cc(N3CCN(CCOC)[C@H](C)C3)n3ncnc3n2)C[C@H]1C 170603428 JPBRSGPAYPOPQV-QZTJIDSGSA-N 432.573 0.438 0 50 ICAA C[C@H](OC(=O)Cn1ccc(O)nc1=O)C(=O)NCc1ccc(CN2CCOCC2)cc1 857524865 MWXIIFMKKCLBPQ-HNNXBMFYSA-N 430.461 0.029 0 50 ICAA Cc1cc(C)n(CC(=O)N2CCO[C@@H](CN3CCCN(C)CC3)[C@@H]2c2cnn(C)c2)n1 1857716586 BKUZYUXBZOOSAB-UNMCSNQZSA-N 429.569 0.840 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4cccc5c4CNC5=O)cc3C2=O)C(=O)N1 2325886810 KJFYQKNYCOMDLG-GOSISDBHSA-N 432.436 0.621 0 50 ICAA CCOC(=O)c1[nH]c(=O)[nH]c1CN(Cc1ccco1)Cc1[nH]c(=O)[nH]c1C(=O)OCC 2792857 BQJOLLGYMIOKQC-UHFFFAOYSA-N 433.421 0.868 0 50 ICAA CCC[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1nccn1C)S(N)(=O)=O 1467983113 INIZKOKDNXQWRP-UONOGXRCSA-N 429.543 0.998 0 50 ICAA CC(C)(C(=O)O)n1ccc(=NC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325895773 JHPPVKLOLPKISI-AWEZNQCLSA-N 439.428 0.138 0 50 ICAA O=C(C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCN1CCOC1=O 67458483 GFFSTXBZMLWVEO-HNNXBMFYSA-N 428.411 0.964 0 50 ICAA CN1C(=O)CCCN(C(=O)C2CCOCC2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857725560 CHCRENAUNBVJCQ-QGZVFWFLSA-N 445.564 0.905 0 50 ICAA CC(=O)N[C@@H](C(=O)N1CC(CNC(=O)c2cc(Cl)cs2)(C(N)=O)C1)C(C)(C)C 1875334201 DFRPDNBASLIQGI-ZDUSSCGKSA-N 428.942 0.996 0 50 ICAA CON(C)C[C@H](O)Cn1cc(NC(=O)Nc2ncc(C[C@H]3COCCO3)s2)cn1 2325826465 BXCRMIBCHFXVOT-KBPBESRZSA-N 426.499 0.796 0 50 ICAA O=C1CN(Cc2occc2C(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)CCN1 1875255907 LCXVIYCCPPZMJH-UHFFFAOYSA-N 436.472 0.686 0 50 ICAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)c1C(=O)OC(C)C 19644889 CFBMVTAZJBQNPF-UHFFFAOYSA-N 446.551 0.236 0 50 ICAA CC(=O)N[C@@H]1[C@H](OC2CCCCC2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 222722246 SBJACEBXNZEQNU-LCWAXJCOSA-N 429.466 0.992 0 50 ICAA biogenic NC(=O)c1ccc(C(=O)NC[C@@H]2[C@@H](C3CC3)CCN2C(=O)CC2CC(=O)NC(=O)C2)s1 1875334589 VZTQBVFZPSWNGT-ZIAGYGMSSA-N 446.529 0.647 0 50 ICAA Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2cc(N)ccc12 201626155 JBMWHNASOBPJQQ-WBMJQRKESA-N 432.477 0.429 0 50 ICAA CC(=O)N[C@](C)(C(=O)N1CCC2(CC1)NC(=O)[C@@H](C)O2)c1ccc(S(C)(=O)=O)cc1 2325829401 IZXRTNRCVHQTRH-YJYMSZOUSA-N 437.518 0.295 0 50 ICAA CCCc1c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)cnn1-c1ccccc1 14753342 XNYYONFCIZJCNV-WXRFYESLSA-N 425.489 0.403 0 50 ICAA C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)O 230843566 DFUKLBAGAQSCRQ-JKSUJKDBSA-N 444.529 0.137 0 50 ICAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccc2nnc(O)n2c1)c1ccon1 1875360372 GTYQPRDZDQPULB-CQSZACIVSA-N 426.433 0.864 0 50 ICAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)CC2)cc1 40043012 GEZIHGMBSHGBKC-INIZCTEOSA-N 429.564 0.500 0 50 ICAA COC(=O)Cc1nc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)sc1C(=O)OC 253409046 LICJTSAJKPFIGL-LBPRGKRZSA-N 446.441 0.725 0 50 ICAA biogenic COc1c2c(c(S(=O)(=O)N3CCCC[C@@H]3CCO)c3c1C(=O)N(C)CC3)OCO2 263585979 ONKSVPNYOAOPQY-GFCCVEGCSA-N 426.491 0.978 0 50 ICAA biogenic Cn1cnc(S(=O)(=O)N=[S@@](C)(=O)C2CCN(C(=O)Cn3ccccc3=O)CC2)c1 2332239159 YNVVBEPAWNJUMR-NDEPHWFRSA-N 441.535 0.060 0 50 ICAA COc1nc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCO)C2)ncc1F 2100545325 PCVJONZNSUVIFM-VWKPWSFCSA-N 437.516 0.430 0 50 ICAA CN(C)S(=O)(=O)c1ccccc1NC(=O)NCCS(=O)(=O)Nc1ccccn1 2325748486 QHQCUGDVCUMRTE-UHFFFAOYSA-N 427.508 0.895 0 50 ICAA Cc1nn2cc(CCNC(=O)[C@H]3CCC(=O)N(CCCN4CCOCC4)C3)nc2s1 20208938 BTLLOYRHFHVTLC-INIZCTEOSA-N 434.566 0.719 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4ncn(-c5ccccc5)n4)cc3C2=O)C(=O)N1 2325886571 ATKNJTHCFNJYMR-SFHVURJKSA-N 444.451 0.958 0 50 ICAA O=C1C[C@@H](c2ccccc2)NCCCN(C(=O)c2n[nH]c(-n3cnnc3)n2)CCCCN1 2356160268 KRFOIMBZJXYJPI-KRWDZBQOSA-N 437.508 0.849 0 50 ICAA COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1 1081322 MGJLSBDCWOSMHL-MIUGBVLSSA-N 430.409 0.647 0 50 ICAA biogenic,in-vitro O=C(NC1C[C@H]2CN(C(=O)Cc3c(O)ncnc3O)C[C@@H]2C1)c1cccc(-n2ccnn2)c1 1875361646 XQFIUQVJBWCKGE-GJZGRUSLSA-N 449.471 0.678 0 50 ICAA COCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 19289323 AUEUQXGWWWMPRH-UHFFFAOYSA-N 426.521 0.398 0 50 ICAA O=C(CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H]1CCS(=O)(=O)C1 206255123 UJWSENDQYMXPPB-WMLDXEAASA-N 432.502 0.714 0 50 ICAA CO[C@@]1(C(=O)N(C)CCN(CCN2CCCCC2)C(=O)[C@]2(OC)CCOC2)CCOC1 408517667 LYWCGANCHLRVQN-VXKWHMMOSA-N 441.569 0.370 0 50 ICAA Cn1cnc(S(=O)(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)[C@@H]2C[C@H]2F)CCO3)c1 2332238160 BFOVXXGRPDEPKD-XOSASFMPSA-N 448.542 0.763 0 50 ICAA Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)N(CC(=O)N3CC[C@H]4COC[C@H]4C3)C1=O)C2 1776004430 RPTRHIQWMAFEGS-HDMKZQKVSA-N 426.473 0.237 0 50 ICAA CC(=O)Nc1ccccc1CC(=O)N1CC(CNC(=O)[C@@]23C[C@H]2COC3(C)C)(C(N)=O)C1 1875334159 BOZXGWJHIZEGHN-QMHKHESXSA-N 442.516 0.433 0 50 ICAA O=C(Cn1ncc(O)nc1=O)NC[C@@H](NC(=O)c1cc(C2CCC2)[nH]n1)c1ccccc1 2325826074 NTXVVBBGPRIMFK-QGZVFWFLSA-N 437.460 0.622 0 50 ICAA CC[C@@H](OC)C(=O)N=S1(=O)CCC2(CC1)C[C@@H](NC(=O)c1nnn(C)c1C)CCO2 2332238383 QABSLJBEMKDOEU-QYOUAWCXSA-N 441.554 0.985 0 50 ICAA Cc1ccnn1CCNC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)CO)C2 2356143236 ZQRKKUCZZKHPMA-XQBPLPMBSA-N 433.553 0.020 0 50 ICAA CNC(=O)[C@@H]1CN(C(=O)C(=O)N[C@H](C)c2nnc3n2CCCCC3)c2ccccc2O1 496770909 NTYUCFRCJHUGDY-CJNGLKHVSA-N 426.477 0.722 0 50 ICAA Nc1ncccc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325895275 QNNRCWZVPHPEKA-INIZCTEOSA-N 435.440 0.428 0 50 ICAA O=C(CN1CCOC1=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 23374264 QFZIDNLVZZAKTR-GOSISDBHSA-N 430.505 0.976 0 50 ICAA COC(=O)COc1cc([C@H](CC(N)=O)c2c(O)ncc(C(=O)OC)c2O)ccc1OC 253623859 RFUNBMOBBCJHPN-NSHDSACASA-N 434.401 0.847 0 50 ICAA biogenic NS(=O)(=O)CCOCCNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 408518199 WRXHUCPQQKHDBX-UHFFFAOYSA-N 445.494 0.661 0 50 ICAA Cc1ccc(CN2CCCN(C(=O)COC(=O)c3cc(S(N)(=O)=O)cn3C)CC2)cc1 918917643 AIVAAIWJQMBMTN-UHFFFAOYSA-N 448.545 0.872 0 50 ICAA O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O 8952594 MOFOLNOWFPVLGZ-BHWDSYMASA-N 446.364 0.142 0 50 ICAA CC(=O)N1CCC(CC(=O)N[C@H]2CCS(=O)(=O)C2)(N2Cc3ccccc3C2=O)CC1 952962550 CLNRNJUMNIHDGJ-KRWDZBQOSA-N 433.530 0.717 0 50 ICAA CC(=O)N[C@H]1[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@H](O)[C@@H]1O 15020045 SUWPNTKTZYIFQT-LMXXTMHSSA-N 449.685 0.906 0 50 ICAA in-vitro COc1ccc(NC(=O)CCOCCOCCOCCN)cc1N1CCC(=O)NC1=O 2325898931 FLIFMKFEZIEXFV-UHFFFAOYSA-N 438.481 0.479 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CC[C@@]5(CCCNC5)C4)cccc3C2=O)C(=O)N1 2325897342 UVRKFNDPFUVXAN-UZUQRXQVSA-N 440.500 0.429 0 50 ICAA O=C1CCC(C(=O)N2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3ccccc3)C2)=NN1 14541777 UQWYEXDJMPMBTN-LJQANCHMSA-N 442.516 0.935 0 50 ICAA Cn1cnc2c1c(=O)n(Cc1nc([C@@H]3CCC(=O)N(c4ccccc4)C3)no1)c(=O)n2C 1875268208 LQXAMWSWUYGYCH-CYBMUJFWSA-N 435.444 0.776 0 50 ICAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)CC1 25762449 LLADQGLHEJWCMU-CQSZACIVSA-N 448.911 0.268 0 50 ICAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)CN)CCCNC2=O 2356138856 RDFRWKOXUAHJOS-INIZCTEOSA-N 432.569 0.604 0 50 ICAA COc1nc2c(cc1CNC(=O)[C@@H]1CN(C)CC[C@@H]1O)C(=O)N(CCc1ccccn1)C2 2356143819 XMDPKSTZLRLYNW-QUCCMNQESA-N 439.516 0.613 0 50 ICAA COC(=O)C[C@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)n2ccccc2nc1=O 205945922 MXIDESAVEALKNX-CYBMUJFWSA-N 427.413 0.968 0 50 ICAA Cn1c(=O)c2cc(S(=O)(=O)N[C@H]3CCCN(C(=O)c4ccco4)C3)ccc2n(C)c1=O 828189058 VUOSPHWVEJOWNM-ZDUSSCGKSA-N 446.485 0.413 0 50 ICAA O=C(c1c[nH]c2cc(N3CCOCC3)c(F)cc2c1=O)N1C[C@@H]2CCOC[C@]2(CO)C1 1857669870 ZIVPLPOGGLVMKQ-RCDICMHDSA-N 431.464 0.975 0 50 ICAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N2CCCN(C(C)=O)CC2)cc(OC)c1 12459084 AAZFJAJBGRAENY-HXUWFJFHSA-N 432.521 0.475 0 50 ICAA O=C1NCCN(Cc2cccc(Oc3ccccc3)c2)[C@H]1CC(=O)N(CCO)CCO 14980316 LBZVQXWZOXLHMW-NRFANRHFSA-N 427.501 0.983 0 50 ICAA Cc1nscc1C(=O)N1C[C@@H]2CCC[C@H](C1)CN2C(=O)CNS(=O)(=O)N(C)C 1875322372 QMEQPZBBCUMESH-KGLIPLIRSA-N 429.568 0.301 0 50 ICAA Cc1[nH]nc2ncc(C(=O)NC[C@H]3CC4(CCC4)CN3C(=O)[C@@H]3CC(=O)NC(=O)N3)cc12 1875359059 SGWJXPSHTOSVPP-HIFRSBDPSA-N 439.476 0.365 0 50 ICAA COC(=O)C[C@@](C)(O)CNC(=O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C 1875383100 GPVOBKSKQWJHNM-HXUWFJFHSA-N 449.485 0.138 0 50 ICAA CO[C@H]1CN(CCCN2CCCC2=O)C(=O)CN(C(=O)c2cc(C(F)(F)F)n[nH]2)C1 14533523 MKQLKSVOLSSBPF-LBPRGKRZSA-N 431.415 0.740 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3cc(Cl)c(C)n3)[C@@H]2SC1 19637203 RXQNKTLBJBVSKQ-CJNGLKHVSA-N 442.881 0.537 0 50 ICAA CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)CC1 67622455 ZVTUFYAMGORRSI-UHFFFAOYSA-N 438.550 0.678 0 50 ICAA COc1ccc(Oc2coc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 238881496 AEQYPMPSPOCXMS-DENWASCKSA-N 446.408 0.773 0 50 ICAA CC(C)(C)[C@@H]1CN(C(=O)C(=O)N2CCC[C@@H](c3cc(N4CCNCC4)n[nH]3)C2)CCO1 2325828668 NXNPGXZIVWCUAF-AEFFLSMTSA-N 432.569 0.799 0 50 ICAA CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cnn(CC)c3C)CC2)c(C)n1 2803430 JIYNRXOKYLKSRL-UHFFFAOYSA-N 430.556 0.431 0 50 ICAA CCS(=O)(=O)N[C@H](C)C(=O)N1CCC(C)(NC(=O)CNC(=O)c2ccsc2)CC1 1875322354 QATLAGOGAUYVOJ-CYBMUJFWSA-N 444.579 0.303 0 50 ICAA CNC(=O)CCC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)C1CCC(NC(N)=O)CC1 1875334513 RIRBRABFQVXEIF-OGCXIMQWSA-N 429.521 0.638 0 50 ICAA CN1CCn2nc(C(=O)N3CCCCNC(=O)C[C@H]4CCCCN4CCC3)cc2C1=O 2100532859 FMRCIVCFWSAWID-QGZVFWFLSA-N 430.553 0.956 0 50 ICAA COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)cc1OC 12387041 XGCPPQCXLQLTCK-QGZVFWFLSA-N 444.532 0.880 0 50 ICAA COC(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)c(OC)c2)CC1 12709300 SLYUDMGHBUEWML-QGZVFWFLSA-N 433.505 0.806 0 50 ICAA O=C(N[C@@H](CO)CCO)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 2325861040 CWVYSOZAGKIHQL-HIFRSBDPSA-N 435.340 0.852 0 50 ICAA O=C(O)CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)cc2C1=O 2276608 OYHJULDETGJGTB-UHFFFAOYSA-N 436.332 0.279 0 50 ICAA CCOC(=O)C1=C(CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)NC(=O)N[C@H]1C 245264709 DUQLFXSGYBRABP-KSSFIOAISA-N 444.488 0.631 0 50 ICAA CCN(CC)C(=O)CN1CCN(C(=O)Nc2ccnn2[C@@H]2CCS(=O)(=O)C2)CC1 482806261 ZVNKTALTFMKHQI-OAHLLOKOSA-N 426.543 0.261 0 50 ICAA COc1ccc2c(c1)C(=O)N[C@@H]1CN(C[C@H]1O)C(=O)CCCc1cn(nn1)CCCO2 1704327435 SSMOZYHUDNMCDL-QZTJIDSGSA-N 429.477 0.394 0 50 ICAA C[C@]1(NC(=O)c2csc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)c2)CCS(=O)(=O)C1 2325702150 PJXNRVJAKQTVTK-JKSUJKDBSA-N 434.561 0.362 0 50 ICAA COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 33834009 NLZCOTZRUWYPTP-MIUGBVLSSA-N 446.408 0.353 0 50 ICAA biogenic,in-vitro O=C1C[C@@H]2CCCCN2CCCCN(C(=O)COc2ccc3nncn3n2)CCCN1 2100532894 JCQKJNJSLPAHMY-KRWDZBQOSA-N 429.525 0.876 0 50 ICAA CC(=O)N[C@@H]1[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@H](O)[C@@H]1O 206676835 SUWPNTKTZYIFQT-RNPDWPAJSA-N 449.685 0.906 0 50 ICAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cccn2cnnc12 1857679838 XQTAQDUUCCMXRA-GOSISDBHSA-N 426.521 0.809 0 50 ICAA CON(C)C[C@H](O)Cn1cc(NC(=O)Nc2ncc(C[C@@H]3COCCO3)s2)cn1 2325826467 BXCRMIBCHFXVOT-UONOGXRCSA-N 426.499 0.796 0 50 ICAA Cn1cc(N2CCN(C(=O)c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cn1 2325886978 PLJPCPCHWYMYHE-GOSISDBHSA-N 436.472 0.144 0 50 ICAA O=C(CN1CCOC1=O)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1 14542687 XYASQFOODBOMKM-LJQANCHMSA-N 446.504 0.516 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12 238774029 MYXNWGACZJSMBT-HOUJDRPRSA-N 432.381 0.092 0 50 ICAA biogenic,in-vitro C=CC(=O)N1CCC(C(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)(c2ccccc2)CC1 1875369526 UCGNCEGERRJLGQ-UHFFFAOYSA-N 447.557 0.606 0 50 ICAA CN(C(=O)c1ccc([C@H]2CCC(=O)N2)cc1)C1CCN(C(=O)Cc2nc(=N)[nH][nH]2)CC1 2325875790 BZPBGLHWDHNPGH-MRXNPFEDSA-N 425.493 0.474 0 50 ICAA COC(=O)C[C@](C)(O)CNC(=O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C 1875383099 GPVOBKSKQWJHNM-FQEVSTJZSA-N 449.485 0.138 0 50 ICAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC4(c5ncco5)COC4)ccc3C2=O)C(=O)N1 2325901501 ITLAEICNCXXULX-AWEZNQCLSA-N 425.401 0.483 0 50 ICAA Cc1ccccc1OC[C@@H](O)Cn1c(S[C@@H](C)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 2274650 RWSAQADRSHAMDF-RYUDHWBXSA-N 434.474 0.737 0 50 ICAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1 19898289 MSCRPWCQWZFXNO-SFHVURJKSA-N 443.456 0.635 0 50 ICAA CCN1CCN(C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1 72437874 RYBNLLZXNXHQDW-UHFFFAOYSA-N 425.551 0.813 0 50 ICAA CC(C)C(=O)N1CCC(C(=O)N2CCN([C@H]3CCCN(c4cnn(C)c4)C3=O)CC2)CC1 170593264 ZYMGTWYBKMWSLO-FQEVSTJZSA-N 444.580 0.954 0 50 ICAA COCCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(C)cc2)CC1 252430809 LIVAJWKSTPSGTN-QAQDUYKDSA-N 425.551 0.959 0 50 ICAA CCS(=O)(=O)N[C@@H](C)C(=O)N1CCC(C)(NC(=O)CNC(=O)c2ccsc2)CC1 1875322355 QATLAGOGAUYVOJ-ZDUSSCGKSA-N 444.579 0.303 0 50 ICAA CN1CCn2nc(C(=O)N3CCCCNC(=O)C[C@@H]4CCCCN4CCC3)cc2C1=O 2100532858 FMRCIVCFWSAWID-KRWDZBQOSA-N 430.553 0.956 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CC[C@]5(CCCNC5)C4)cccc3C2=O)C(=O)N1 2325897341 UVRKFNDPFUVXAN-SBUREZEXSA-N 440.500 0.429 0 50 ICAA Cc1nc(N2Cc3ccccc3C[C@@H]2CNC(=O)c2ccc3nnc(O)n3c2)[nH]c(=N)n1 1875389502 QRQTXUDSKKEOCW-MRXNPFEDSA-N 431.460 0.702 0 50 ICAA COC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 19892218 KPVZAFOZAJGAQQ-SFHVURJKSA-N 427.457 0.930 0 50 ICAA O=c1cccc2n1C[C@H]1C[C@H]2CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1 100102926 IPXUFTHQKWLJBX-IRXDYDNUSA-N 439.520 0.330 0 50 ICAA biogenic O=C1CC[C@H](N2Cc3c(OCC(=O)N4CC[C@@]5(CCCNC5)C4)cccc3C2=O)C(=O)N1 2325897339 UVRKFNDPFUVXAN-GAJHUEQPSA-N 440.500 0.429 0 50 ICAA COCCC(=O)N1C[C@H]2CN(S(=O)(=O)CCOc3ccccc3F)C[C@@]2(CO)C1 1800410401 SPRGBXKJFXCVRQ-HNAYVOBHSA-N 430.498 0.324 0 50 ICAA CCOC(=O)[C@@]1(CCCOC)CNC(=O)CNCCNC(=O)COc2cccc(c2)C1 1800430760 YMUWFOKSMBWOSD-JOCHJYFZSA-N 435.521 0.420 0 50 ICAA CCN1CCN(C[C@H](O)COc2ccc(CN3CCN(C(C)=O)CC3)cc2OC)CC1 20208462 CTQQCHLATHLXMP-NRFANRHFSA-N 434.581 0.737 0 50 ICAA CCN(C)C(=O)[C@H]1CSCN1C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1 469389996 BTJUMGQYSNFEDG-SWLSCSKDSA-N 440.547 0.067 0 50 ICAA O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 2857916 WUYCZYXNJDYKSD-INIZCTEOSA-N 428.426 0.672 0 50 ICAA CN(C)S(=O)(=O)CCNC(=O)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O 409414931 ZMXHMPLOWVIADY-GOSISDBHSA-N 444.513 0.894 0 50 ICAA Cn1ccnc1[C@@]1(CNC(=O)c2ccc(S(=O)(=O)C3CCC3)cc2)NC(=O)NC1=O 1875328779 MMEZHNQTCXFMOB-LJQANCHMSA-N 431.474 0.211 0 50 ICAA CCn1nnc2c1CC[C@@H](C(=O)NCC(C)CNC(=O)[C@@H]1CCc3c(nnn3CC)C1)C2 2325731688 QKAWAODZMHLNCU-HZPDHXFCSA-N 442.568 0.688 0 50 ICAA COC(=O)C1CCN(C[C@@H](O)COc2cccc(CN3CCN(CCO)CC3)c2)CC1 20452926 XHFYDRJFRFMLKE-OAQYLSRUSA-N 435.565 0.421 0 50 ICAA O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 245257257 XWNAYLYBSPNMCI-SZMVWBNQSA-N 435.546 0.642 0 50 ICAA O=C1NCC[C@H]1C(=O)NC[C@@H]1CN(C(=O)Cc2ccc3nn[nH]c3c2)Cc2ccccc21 1875360759 LCRZHZFBWQSPRQ-SJLPKXTDSA-N 432.484 0.879 0 50 ICAA COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 2566160 MGJLSBDCWOSMHL-TXZRGUEPSA-N 430.409 0.647 0 50 ICAA endogenous,in-man COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCC(C)(C)N2CCOCC2)cc1C 11874467 KAPJWUPUHQXALV-LJQANCHMSA-N 432.565 0.921 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4C[C@@H]5CCCN[C@@H]5C4)cccc3C2=O)C(=O)N1 2325897006 MEFWRLXZAGZMSH-XKQJLSEDSA-N 426.473 0.037 0 50 ICAA O=C(Cn1cnnn1)N=S1(=O)CCC2(CC1)C[C@@H](NC(=O)c1cccs1)CCO2 2332238190 DWBOJSFXBNZQKC-VDEIYPMVSA-N 438.535 0.871 0 50 ICAA CC(=O)OC[C@H]1O[C@H](F)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 34609524 YRVBOYANNCZRHU-ZKXLYKBJSA-N 437.376 0.772 0 50 ICAA CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN2C(=O)N(C)C[C@@H]2C1 225640438 YRKFHQUDMPQOGX-UKRRQHHQSA-N 444.554 0.804 0 50 ICAA NC(=O)C1CC2(C1)C[C@H](NC(=O)c1cc(N)n(-c3ccc(F)cc3)n1)CCS2(=O)=O 1875353249 NLUCURYEBROPRK-AGPLRWBTSA-N 435.481 0.535 0 50 ICAA O=C(N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1cc2ncc(CCO)cn2n1 828773609 FBSWKJAJIOIZHF-NBTXJNEHSA-N 432.528 0.562 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(NC(=O)Cn4c(=O)oc5ccccc54)cc3C2=O)C(=O)N1 2325895632 FRMMPGCWIOYDOY-MRXNPFEDSA-N 434.408 0.994 0 50 ICAA Cc1c(C)[n+]([O-])c([C@H](c2c(F)cccc2Cl)C2C(=O)NC(=O)NC2=O)n1-c1nc[nH]n1 409415427 HOJVAFKIHCGBDW-GFCCVEGCSA-N 447.814 0.752 0 50 ICAA O=C(c1ncc[nH]1)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nc[nH]n2)C1 2100482412 XPFDHHCKEMHFGJ-VWKPWSFCSA-N 442.524 0.177 0 50 ICAA C[C@H](CNC(=O)CN1C(=O)c2ccccc2C1=O)NC(=O)CN1C(=O)c2ccccc2C1=O 19912800 HQFKSMPAWKYTQN-CYBMUJFWSA-N 448.435 0.200 0 50 ICAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCn1c(=O)c(=O)[nH]c2ccccc21 334161656 GADLPLCJELUBFT-JLJPHGGASA-N 431.518 0.532 0 50 ICAA CN1CCC(O)(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)CC1 1940195309 KSUUUDDQAJNNEJ-UHFFFAOYSA-N 431.537 0.282 0 50 ICAA CCN1CCCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3Cl)CCO2)CC1=O 253430972 YXZHDBCSINENOP-HNNXBMFYSA-N 429.926 0.810 0 50 ICAA CSCC[C@H](C(=O)N1CCN(S(C)(=O)=O)CC1)n1c(O)nc2ccccc2c1=O 888089086 HECMZGOLFRFQIF-OAHLLOKOSA-N 440.547 0.500 0 50 ICAA COc1ccc([C@@H](CC(=O)NCc2nc(=N)[nH][nH]2)c2c(O)nc3ccccn3c2=O)cc1 2049513476 BTHBJCHTTSBSMG-CQSZACIVSA-N 435.444 0.778 0 50 ICAA CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC1CCCCC1 222721661 SBJACEBXNZEQNU-UJMXGEILSA-N 429.466 0.992 0 50 ICAA biogenic CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCCN1CCC(O)CC1)c1ccccc1 2325869334 JLIMPSZDSWBXSJ-SFTDATJTSA-N 430.549 0.818 0 50 ICAA COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 1057112 NWYAQZXPBDSTBR-SFHVURJKSA-N 435.502 0.899 0 50 ICAA O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc(O)cc(O)c12 1792763 ISQRJFLLIDGZEP-JDCPMNFLSA-N 432.381 0.050 0 50 ICAA Cn1nc(C(=O)N2C[C@@]34CCC[C@]3(C2)CN(C(=O)[C@H]2CCc3nn[nH]c3C2)C4)cc1O 2332239602 XAJPVPTVJXOIDG-SKOKVVANSA-N 425.493 0.504 0 50 ICAA COC(=O)c1c(-c2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cnn1C 1875357156 ZZCVKWOIKDQMEZ-MRXNPFEDSA-N 449.427 0.215 0 50 ICAA CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1 13643327 QMTXUYDVCVPMDJ-CYBMUJFWSA-N 439.519 0.888 0 50 ICAA CC(C)n1cc(S(=O)(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cn1 2325887150 WDFZHHVVDWPRPO-QGZVFWFLSA-N 445.501 0.704 0 50 ICAA Cc1ccc(C2=NN([C@H]3CCS(=O)(=O)C3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)cc1 9128737 WULYNNNIZKNIFQ-AWEZNQCLSA-N 442.501 0.154 0 50 ICAA CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 4102500 LQQXJUVZDIYRQI-CYBMUJFWSA-N 436.900 0.490 0 50 ICAA CC[C@H]1C(=O)NCCN1C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1 12575612 GXOPKRNZSPKRGY-SFHVURJKSA-N 438.550 0.687 0 50 ICAA COc1ccc(CNCCN2CCCCC2=O)c(OC[C@H](O)CN2CCN(C)CC2)c1 20539937 LOJKWBBWCUNVCZ-HXUWFJFHSA-N 434.581 0.784 0 50 ICAA C[C@@H](O)CN1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H](C)C1 170601556 OQSMBNGTVVLSAD-QZTJIDSGSA-N 427.567 0.473 0 50 ICAA CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC4(CC3)C[C@@](O)(CO)CCO4)cc21 1704300850 ACIOELXAHDBLEK-LJQANCHMSA-N 440.518 0.489 0 50 ICAA COCCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 245257262 YCOWINSGPGMXBO-SHTZXODSSA-N 429.514 0.789 0 50 ICAA Cn1cc(C2=N[C@](C)(C(=O)N3CCC[C@@H](O)[C@H]3C(N)=O)CO2)c2c(O)cc(Cl)cc21 2332924353 XTLDYOGXJCDDQP-PSGMQZRDSA-N 434.880 0.910 0 50 ICAA CCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C 12411481 GTBYJOKSGUOFML-UHFFFAOYSA-N 445.553 0.894 0 50 ICAA Cc1nc(CN2CCN(C(=O)Cn3nnnc3CN3C[C@H](C)O[C@H](C)C3)CC2)cs1 20452951 DRZRICWLOLCTGE-GASCZTMLSA-N 434.570 0.392 0 50 ICAA CC[C@H](CO)NS(=O)(=O)c1cccc2c(S(=O)(=O)N[C@H](CC)CO)cccc12 231419335 RMWHCRSOTOSJJR-ZIAGYGMSSA-N 430.548 0.938 0 50 ICAA CC(=O)N[C@]1(C)CCOC2(CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)[C@H]1O 1704325371 IUBDEJFAXYOHAK-VQTJNVASSA-N 438.546 0.670 0 50 ICAA Cc1noc(CNC(=O)CNC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n1 1776111369 RBDSISKFCLZHIC-UHFFFAOYSA-N 436.490 0.933 0 50 ICAA Cc1c(C(=O)N2C[C@@H]3[C@@H]4CC[C@@H](CN4C(=O)c4cccc(N)c4N)[C@H]3C2)cnn1CCO 1875329780 IYFLWLKWHJZLJJ-MKNHVETJSA-N 438.532 0.971 0 50 ICAA O=C(CN1C(=O)c2cccnc2C1=O)Nc1ccc(N2CCN(C(=O)C3CC3)CC2)nc1 2325703913 NIQVDWMAIGDNRE-UHFFFAOYSA-N 434.456 0.770 0 50 ICAA CN(C)c1n[nH]c(C2CCN(Cc3nnnn3-c3ccc(S(C)(=O)=O)cc3)CC2)n1 225844642 QIXAJBMOTQVWRI-UHFFFAOYSA-N 431.526 0.630 0 50 ICAA CCOC(=O)c1nnn(-c2nonc2N)c1CNc1c(C)n(C)n(-c2ccccc2)c1=O 3623134 WVIYXFZTKUJEFY-UHFFFAOYSA-N 439.436 0.819 0 50 ICAA C[C@H](CO)[C@H](C)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N[C@@H](C)[C@H](C)CO 252511682 JORGYPUKRKTKNO-XDKXFUCDSA-N 429.558 0.736 0 50 ICAA Cc1cc(=NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)n([C@@H]2CCS(=O)(=O)C2)[nH]1 334159277 QMLCGJJBRJWRLH-CQSZACIVSA-N 433.465 0.769 0 50 ICAA CN(CC(=O)NC[C@@](C)(NC(=O)C[C@]1(C)CCS(=O)(=O)N1)C1CC1)c1ccccc1 1875344204 HDJHKULIFYXBEM-LEWJYISDSA-N 436.578 0.996 0 50 ICAA CC(C)[C@H](NS(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C(C)(C)O 2325899192 SIJXRCYGUJLOAL-PBHICJAKSA-N 437.518 0.521 0 50 ICAA CN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1N=CNN12)[C@H]1CCN(CC(F)(F)F)C1=O 732781030 SYDSOACXTDLEPU-NSHDSACASA-N 444.395 0.333 0 50 ICAA O=C1NCC2(CCN(C(=O)[C@H]3CN(Cc4nc(O)c5ccccc5n4)CCO3)CC2)O1 1355126591 HUNNFBMBYKYUQO-MRXNPFEDSA-N 427.461 0.637 0 50 ICAA O=C(CCNC(=O)[C@@H]1CCCO1)Nc1cccc(NC(=O)CCNC(=O)[C@@H]2CCCO2)c1 2325739312 GDHSCQXUDYMSME-ROUUACIJSA-N 446.504 0.934 0 50 ICAA CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O 9210767 FIQGIOAELHTLHM-UHFFFAOYSA-N 428.493 0.827 0 50 ICAA in-vitro O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1ccccc1 20103225 MFOIFLDIUYJYBZ-IBGZPJMESA-N 436.516 0.559 0 50 ICAA O=c1c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)c2nc2[nH]c(-c3ccccc3)cn12 101148330 TVSIKYJKUPRIDV-LSCFUAHRSA-N 445.328 0.813 0 50 ICAA CN(CC(=O)N1CCC[C@H](C(=O)NCCN2C(=O)CCC2=O)C1)c1ccc(Cl)cn1 1875258378 GTHDMCVGILWECY-AWEZNQCLSA-N 435.912 0.675 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CC=C[C@@H](C(=O)O)C3)c(Br)cc21 2325825418 PGBZZRLSOYJVDN-SECBINFHSA-N 430.280 0.901 0 50 ICAA O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)NCc3ccc(CO)cc3)C2=O)C(=O)N1 2325899289 ZCQOEDYDBNRANI-QGZVFWFLSA-N 443.481 0.418 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCN2CCOCC2)c(C)c1C 12302368 NEFWBOGNMUDHHM-FQEVSTJZSA-N 432.565 0.793 0 50 ICAA CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O[C@@H](C)c3nncn3C)ccc2F)CC1 805557928 FYRDSXARRDFGNV-LBPRGKRZSA-N 439.469 0.725 0 50 ICAA Cc1ccc(S(=O)(=O)NC2CN(C(=O)CNC(=O)c3ccc4nn[nH]c4c3)C2)cc1 1875260559 PFRXIVAFDJDHCI-UHFFFAOYSA-N 428.474 0.185 0 50 ICAA CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1 12438582 OVWQGHUKLPKWRH-HXUWFJFHSA-N 438.532 0.915 0 50 ICAA CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 102196776 SNPXWSQIUYYBIV-DLBZAZTESA-N 432.525 0.672 0 50 ICAA CN(CC(=O)OC(C)(C)C)[C@H]1CN(Cc2nnc3n(C)c(=O)c4sccc4n23)C[C@H]1O 253415638 NGAFNUOYCYGNIL-UONOGXRCSA-N 448.549 0.461 0 50 ICAA COc1ccnc(C(=O)N(C)C[C@H](O)CN(C)C(=O)[C@@H]2CSCN2C(C)=O)c1F 1875359397 BZUAHSIQUYJKLU-OLZOCXBDSA-N 428.486 0.042 0 50 ICAA CC(C)[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](CO)[C@@H](O)c1cccnc1 2325861520 SGDSUBSOSRJDTE-BZSNNMDCSA-N 425.482 0.734 0 50 ICAA Cn1nc(C(C)(C)C)cc1C(=O)N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1 14742210 DWMLBTDSBTYUIJ-LESCRADOSA-N 439.516 0.864 0 50 ICAA CN(CCN1CCOCC1)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 253428002 OONZWIUARDGONK-INIZCTEOSA-N 431.942 0.520 0 50 ICAA O=C(O)CCOCCOCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1501018247 NKISJPXMSOQWER-AWEZNQCLSA-N 433.417 0.008 0 50 ICAA CN(CCO)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N(C)CCO)CC3)cc2)CC1 2325736688 CZJCNRVIAUYVOV-UHFFFAOYSA-N 446.592 0.744 0 50 ICAA COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@H](O)[C@H](O)CO)cc2OC)ccc1O 203535351 NVVRMRVCLWOKDH-DPZWOIPNSA-N 440.445 0.278 0 50 ICAA biogenic,in-vitro O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(CC(=O)N2CCOCC2)CCCN1 2100533747 YKOBMJOYZJRHRH-FQEVSTJZSA-N 430.549 0.737 0 50 ICAA CC(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nc1 2325896329 WMHBILJSGYBBEC-SFHVURJKSA-N 435.440 0.731 0 50 ICAA O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 2857917 WUYCZYXNJDYKSD-MRXNPFEDSA-N 428.426 0.672 0 50 ICAA COc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 19832538 OTJFFKXWLWLRRT-UHFFFAOYSA-N 446.529 0.756 0 50 ICAA CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCN1CCOCC1)c1ccc(C)cc12 19874677 LGPJCXLRTVLOMC-HXUWFJFHSA-N 431.518 0.829 0 50 ICAA COC(=O)[C@@H]1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]c(=N)[nH]c2n1 1875344836 NLSRMXHIBIEUMT-ZDUSSCGKSA-N 433.266 0.693 0 50 ICAA CC(=O)N1CCN(Cc2cn([C@H]3C[C@H](C(=O)N4CCC[C@H]4[C@H](C)C(=O)O)C3)nn2)CC1 1875354054 PKUURLQGPXLZAK-CBVHJVASSA-N 432.525 0.605 0 50 ICAA O=C(C1CCOCC1)N1C[C@@H]2CN(S(=O)(=O)c3ccc(F)c(F)c3)C[C@]2(CO)C1 1772810138 HXFNPDDHLIWJKR-KUHUBIRLSA-N 430.473 0.833 0 50 ICAA CC(=O)Nc1ccccc1CC(=O)N1CC(CNC(=O)[C@]23C[C@H]2COC3(C)C)(C(N)=O)C1 1875334157 BOZXGWJHIZEGHN-HJPURHCSSA-N 442.516 0.433 0 50 ICAA COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@]23CCCCC[C@@]12[C@@H](C(=O)OC)C(=O)[C@H]3C(=O)OC 257358481 USIGVTIUMFULLV-MAWULKFRSA-N 438.429 0.246 0 50 ICAA O=C1CC[C@](CNC(=O)C(=O)NC[C@]2(c3ccccc3)CCC(=O)N2)(c2ccccc2)N1 2325816829 ALINMHDXYJEQFT-ZEQRLZLVSA-N 434.496 0.830 0 50 ICAA O=C1NC(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)N4CCc5sccc5C4)C3)C[C@@H]12 490859499 OTWRTLPIUADTAU-GJZGRUSLSA-N 431.518 0.701 0 50 ICAA Cn1c(=O)c2cc(S(=O)(=O)N[C@@H]3CCCN(C(=O)c4ccco4)C3)ccc2n(C)c1=O 828189057 VUOSPHWVEJOWNM-CYBMUJFWSA-N 446.485 0.413 0 50 ICAA COc1ccc(C[C@H](O)C(=O)NC2CC(NC(=O)[C@@H](O)Cc3ccc(OC)cc3)C2)cc1 2325715877 VGICMJLMCNTSGR-OWXVKCJTSA-N 442.512 0.974 0 50 ICAA COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H](O)[C@@H](O)CO)cc2OC)ccc1O 114358461 NVVRMRVCLWOKDH-GAZPGATBSA-N 440.445 0.278 0 50 ICAA biogenic,in-vitro Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3Cl)CC2)no1 225501943 GVFRUUPEWZJVMU-UHFFFAOYSA-N 441.897 0.680 0 50 ICAA COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)CN(C)C)CC2 299759898 ORBKIWDKQNDYPY-UHFFFAOYSA-N 434.537 0.446 0 50 ICAA CCOC(=O)N1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 1140592 HYAIRUANYZDWGQ-UHFFFAOYSA-N 427.479 0.525 0 50 ICAA O=C1C[C@@H](N2CCSCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 19867620 QJOVFMJDAQANMQ-MRXNPFEDSA-N 425.532 0.388 0 50 ICAA C[C@@H]1O[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O 256007364 VQUPQWGKORWZII-FJEWCRKUSA-N 434.397 0.333 0 50 ICAA biogenic Cn1cc(N2CC[C@H](NC(=O)N3C[C@H](C[C@H]4COCC(=O)N4)c4ccccc43)C2=O)cn1 497593068 WRVVZXFONJZTOB-MPGHIAIKSA-N 438.488 0.744 0 50 ICAA O[C@@H]([C@H](O)CN1CCC[C@H](c2n[nH]c(C3CC3)n2)C1)[C@H](O)c1cnn(-c2ccccc2)n1 1875254919 XDLXOORWTJKHPX-OBZTUIKSSA-N 439.520 0.898 0 50 ICAA NCCCCCN1CCN(c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325898971 HHZLYEKWMXBEEQ-GOSISDBHSA-N 427.505 0.339 0 50 ICAA CCc1ccc(OC[C@H](O)Cn2c(SCCC(=O)O)nc3c2c(=O)[nH]c(=O)n3C)cc1 8654135 ANVXJYFGSYVLIN-CYBMUJFWSA-N 448.501 0.992 0 50 ICAA COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O 33831794 WACBUPFEGWUGPB-MIUGBVLSSA-N 446.408 0.353 0 50 ICAA biogenic,in-vitro CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(C)nn(C(F)F)c3C)[C@@H]2SC1 19640115 VGIIZXGKYIOMQQ-NHYWBVRUSA-N 444.416 0.810 0 50 ICAA COCCC(=O)N1C[C@@H]2CN(S(=O)(=O)CCOc3ccccc3F)C[C@@]2(CO)C1 1800410399 SPRGBXKJFXCVRQ-DNVCBOLYSA-N 430.498 0.324 0 50 ICAA C[C@]1(C2CCN(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)CC2)NC(=O)NC1=O 746013277 PXBLULJJYBKYSR-YADHBBJMSA-N 439.472 0.217 0 50 ICAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccn2c(O)nnc2c1)[C@H]1CCOC1 1875359788 QAQUZMPKXSSWND-JKSUJKDBSA-N 429.477 0.599 0 50 ICAA O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NCCn1c(=O)c(=O)[nH]c2ccccc21 169772648 DABHFFHFUQJLQY-MRXNPFEDSA-N 435.440 0.337 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(S)n2C[C@H](O)COc1ccc(Br)cc1 2262175 HDPFVOWCXUJQOM-VIFPVBQESA-N 427.280 0.914 0 50 ICAA CN(C)S(=O)(=O)c1ccc(N2CCC(c3ccnn3C)CC2)c(S(N)(=O)=O)c1 225539476 LZHXNTIJKBDFQM-UHFFFAOYSA-N 427.552 0.702 0 50 ICAA CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1 101396966 SJJNMJCLZYZKRT-MXTNKPTQSA-N 429.381 0.877 0 50 ICAA COc1cc2ncn(CC(=O)N[C@H](C)C(=O)NCc3ccncc3)c(=O)c2cc1OC 207899573 WLOAYMBCGDKUQK-CYBMUJFWSA-N 425.445 0.630 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC[C@H](C(=O)O)C4)cccc3C2=O)C(=O)N1 2325896667 CYXQIKNHHSBIFC-SWLSCSKDSA-N 429.429 0.150 0 50 ICAA CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C 1083200 XZPSMUGHMYVBIW-UHFFFAOYSA-N 431.474 0.971 0 50 ICAA biogenic Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2C[C@@H](O)COc1ccc(Cl)cc1 2055844 ZXESKNOSJXNHPP-SNVBAGLBSA-N 439.881 0.094 0 50 ICAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)CC[C@@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 14959376 XMNZVDMMCQFVAT-HTAPYJJXSA-N 449.479 0.696 0 50 ICAA Cn1c(=O)nc(O)c2cc(C(=O)N3C[C@@H](C[C@H]4COCC(=O)N4)c4ccccc43)cnc21 488865789 LCRLKBWRBHBERQ-KGLIPLIRSA-N 435.440 0.683 0 50 ICAA CC(=O)NCc1cn([C@H](CCC(N)=O)C(=O)NCc2ccc(Cl)c(C(=O)O)c2)nn1 1875354032 OUPBFDAFWNWNDY-OAHLLOKOSA-N 436.856 0.389 0 50 ICAA O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](CN2CCOCC2)CN(CCc2ccccc2)C1 14753776 CXNKNIIHIKQFGF-FGZHOGPDSA-N 443.592 0.641 0 50 ICAA CN1CCN(CCNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1(C)C 241371288 MMEMJJSUVFOPQG-GOSISDBHSA-N 438.594 0.900 0 50 ICAA CCn1ncc(Cl)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12 8815634 BNXPSULGYKFPLC-BMIGLBTASA-N 428.854 0.472 0 50 ICAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1 19898288 MSCRPWCQWZFXNO-GOSISDBHSA-N 443.456 0.635 0 50 ICAA CCCCn1nnnc1CN1CCN(Cc2nnnn2CCCC)[C@@H](C(=O)OCC)C1 229848193 MTNDTXAOVLNZLN-MRXNPFEDSA-N 434.549 0.509 0 50 ICAA COC(=O)COc1cc([C@@H](CC(N)=O)c2c(O)ncc(C(=O)OC)c2O)ccc1OC 253623858 RFUNBMOBBCJHPN-LLVKDONJSA-N 434.401 0.847 0 50 ICAA biogenic COc1ccc(C)cc1[C@H](C(=O)O)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 1506418847 UFCNDCSMJOZKAO-GOSISDBHSA-N 427.523 0.714 0 50 ICAA Cn1cc(S(=O)(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)cn1 1857710044 FKQXIAPROJAOJF-UHFFFAOYSA-N 434.522 0.421 0 50 ICAA COc1cc(CN2CCC(NS(C)(=O)=O)CC2)ccc1OCC(=O)N1CCOCC1 678129708 LVLPVIMYJPECRJ-UHFFFAOYSA-N 441.550 0.446 0 50 ICAA O=C(NCCN1CCCS1(=O)=O)C(=O)NC1CC(c2ccccc2Br)C1 2325820138 BEHTWHIUCMKBPW-UHFFFAOYSA-N 444.351 0.963 0 50 ICAA CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2cc(OC)ccc2OC)CC1 687875 PNKDQJPHVSCJJZ-UHFFFAOYSA-N 429.495 0.625 0 50 ICAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2I)n(C)c1=O 851794 LDDIODSVEBGVGY-UHFFFAOYSA-N 439.213 0.677 0 50 ICAA Cn1c(=O)c2c(nc(SCC(=O)N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O 1423933 JOVOMBZAQWPZRW-UHFFFAOYSA-N 447.492 0.572 0 50 ICAA C[C@H](CNC(=O)c1ccc(NS(C)(=O)=O)cc1)n1cc(-c2cncc(C(N)=O)c2)nn1 1875342506 UVHOXMWFVSUTIH-GFCCVEGCSA-N 443.489 0.802 0 50 ICAA O=C(c1nc2ncccn2n1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 2356148233 MXORLNPSNDVRLE-UHFFFAOYSA-N 436.476 0.577 0 50 ICAA CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N 5765813 GDBQQVLCIARPGH-BRWVUGGUSA-N 426.562 0.015 0 50 ICAA biogenic,in-vitro Nc1c(F)cc(Cl)cc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 241897187 TWJWFBLFIIKZGU-LLVKDONJSA-N 439.918 0.336 0 50 ICAA CON(C)C[C@@H](O)Cn1cc(NC(=O)Nc2ncc(C[C@H]3COCCO3)s2)cn1 2325826466 BXCRMIBCHFXVOT-KGLIPLIRSA-N 426.499 0.796 0 50 ICAA CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cn(C)nc3C(=O)NC)C2)c(C)n1 2806888 OAXVDHLZDNXZBT-ZDUSSCGKSA-N 437.526 0.344 0 50 ICAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1ccnc(OC)c1)CCCNC2=O 1857698777 HVRJBROQXGNNCT-UHFFFAOYSA-N 442.472 0.870 0 50 ICAA O=C(N[C@@H]1CC[C@H]2C[C@H]1CN2C(=O)c1ccnc(-n2cccn2)c1)c1cc(O)nc(O)n1 1875358563 AHEHUJVNUAACJA-SOUVJXGZSA-N 435.444 0.892 0 50 ICAA COc1ccc(C(=O)OCCN2CCN(S(=O)(=O)C3CC3)CC2)c(OC)c1OC 170593820 ILJDAAVHFNVLNG-UHFFFAOYSA-N 428.507 0.979 0 50 ICAA CN1CCC[C@](O)(CC(=O)NCc2ccc(CCNC(=O)c3nccnc3N)cc2)C1 1875349709 JMXYQBJHFXZSPI-QFIPXVFZSA-N 426.521 0.494 0 50 ICAA Cc1[nH]nc2ncc(C(=O)NC[C@@H]3CC4(CCC4)CN3C(=O)[C@@H]3CC(=O)NC(=O)N3)cc12 1875359060 SGWJXPSHTOSVPP-ZFWWWQNUSA-N 439.476 0.365 0 50 ICAA CC[C@H](OC)C(=O)N=S1(=O)CCC2(CC1)C[C@H](NC(=O)c1nnn(C)c1C)CCO2 2332238381 QABSLJBEMKDOEU-DFUGPEAXSA-N 441.554 0.985 0 50 ICAA O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21 31159286 QKPKGDDHOGIEOO-JVVVWQBKSA-N 434.397 0.025 0 50 ICAA biogenic,in-vitro O=C1CC[C@H](N2Cc3cc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)C(=O)N1 2325896436 YLOLEXBZYKFCKP-MSOLQXFVSA-N 435.436 0.873 0 50 ICAA CN(CCO)S(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N(C)CCO)ccc1-2 644063 UYVUOCXQPUMUQT-UHFFFAOYSA-N 440.543 0.483 0 50 ICAA COC(=O)c1cc(CNC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)n2c1CCCC2 2325870077 IJDCVGAMNQJAAG-MRXNPFEDSA-N 432.521 0.408 0 50 ICAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CC[C@@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 14959380 XMNZVDMMCQFVAT-VGOFRKELSA-N 449.479 0.696 0 50 ICAA Cc1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2C[C@@H](O)C[C@H]2C(N)=O)c(C)cc1Cl 247913045 LRFYSQDZWFMACL-CFVMTHIKSA-N 429.926 0.557 0 50 ICAA COc1ccc([C@@H](CC(=O)NCCS(N)(=O)=O)c2c(O)n3ccccc3nc2=O)cc1 1776111231 HROJWIUCRXBDHA-OAHLLOKOSA-N 446.485 0.335 0 50 ICAA CC[C@H](O)CN(Cc1ccccc1)S(=O)(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 1875265006 QHDRZEYYRATEOC-HNNXBMFYSA-N 432.502 0.594 0 50 ICAA CC(C)(CNC(=O)c1ccnc(C(=O)O)c1)Cn1cc(CNC(=O)N2CCOCC2)nn1 1875353839 HTIUXLQENCCGCD-UHFFFAOYSA-N 445.480 0.369 0 50 ICAA NS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)[C@@H](c3ccccc3)C(=O)N2)cc1 2965734 SSOPIFHIQSGYFB-UHFFFAOYSA-N 432.483 0.802 0 50 ICAA COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 31155618 KSVVGBSBNPMXJF-RECXWPGBSA-N 446.408 0.353 0 50 ICAA biogenic,in-vitro O=C(CNC(=O)c1cnc2ccc(Br)cc2c1O)NCCN1CCOCC1 170594495 RSTJIYJYSZZNJW-UHFFFAOYSA-N 437.294 0.881 0 50 ICAA O=C(N=c1ccn(C[C@@H]2CCOC2)[nH]1)C1(C(=O)N=c2ccn(C[C@H]3CCOC3)[nH]2)CCC1 2325745248 BCTAEGMGWNYVLY-CALCHBBNSA-N 442.520 0.744 0 50 ICAA O=C(Cn1nnnc1[C@H](c1ccccc1)N1CCOCC1)NCc1cn2c(n1)SCC2 827864144 WFGSLYLRKIDZSA-SFHVURJKSA-N 440.533 0.713 0 50 ICAA Cc1n[nH]cc1CCCNC(=O)NCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325895897 MBIBCLMMISPTTD-GOSISDBHSA-N 438.488 0.911 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCCN2CCOCC2)cc1C 12440697 FTDQCYMNAWCHKC-FQEVSTJZSA-N 432.565 0.875 0 50 ICAA Cn1c(=O)nc(O)c2cc(C(=O)N3C[C@H](C[C@H]4COCC(=O)N4)c4ccccc43)cnc21 488865788 LCRLKBWRBHBERQ-KBPBESRZSA-N 435.440 0.683 0 50 ICAA O=C1NCCN(C2Cc3ccccc3C2)[C@@H]1CC(=O)N1CCN(C(=O)c2ccco2)CC1 12300509 FFZBPMQOTWEHQK-HXUWFJFHSA-N 436.512 0.922 0 50 ICAA Cn1cc(C(=O)NCC2CCN(C(=O)c3ccc([C@@]4(C)NC(=O)NC4=O)cc3)CC2)cn1 478270659 RTOUVDCLKGVHAF-JOCHJYFZSA-N 438.488 0.757 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)C34CNCC(C3)C4)c(Br)cc21 2325825894 GXFGNSDQHUYLFD-UHFFFAOYSA-N 443.323 0.444 0 50 ICAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCN(C[C@@H]5CCCO5)CC4)ccc3C2=O)C(=O)N1 2325887230 YUMBEUOBNXBQDD-HKUYNNGSSA-N 440.500 0.384 0 50 ICAA CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 4102499 LQQXJUVZDIYRQI-ZDUSSCGKSA-N 436.900 0.490 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCCC[C@H]4C(=O)O)cccc3C2=O)C(=O)N1 2325896754 GBUTUDPHEJQKSN-GJZGRUSLSA-N 429.429 0.292 0 50 ICAA O=C1CC[C@H](N2Cc3cc(NS(=O)(=O)c4ccc5c(c4)OCO5)ccc3C2=O)C(=O)N1 2325897261 SKNYLDWENQTWIP-HNNXBMFYSA-N 443.437 0.977 0 50 ICAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCCN2CCOCC2)cc(OC)c1 23338844 VNLBLENXGZDRFN-NRFANRHFSA-N 448.564 0.575 0 50 ICAA CCCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC(=O)OC)[nH]2)cc1F 253429831 VCJQZXCQRTVGMC-UHFFFAOYSA-N 435.459 0.612 0 50 ICAA CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2C(=O)N([C@@H](C(=O)O)C(C)C)C(=O)[C@@H]12 257367478 AXVNPMZXOMDWIQ-XZDWHSDYSA-N 446.456 0.223 0 50 ICAA C=CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1 1464127390 SZVGAYIBDHWYPY-HOTGVXAUSA-N 436.534 0.923 0 50 ICAA Cc1nc(C)c(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)CCn2cc(Cl)cn2)o1 1857694360 MZAAGOSFYWYDIB-CHWSQXEVSA-N 429.886 0.243 0 50 ICAA COC(=O)c1c[nH]nc1S(=O)(=O)Nc1ccc(C(=O)NCC(=O)N(C)C)c(Cl)c1 1875343190 FSOOFFPICBJQPA-UHFFFAOYSA-N 443.869 0.469 0 50 ICAA C[C@@H]1CN(C(=O)CCc2nnc(O)nc2O)CC[C@@H]1CNC(=O)[C@](C)(O)C(F)(F)F 2325876379 SVVOAXZJSNEPPE-LYGAQUJYSA-N 435.403 0.130 0 50 ICAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(NC(C)=O)cc1)c(=O)n2C 12445499 UBESEDLRIOCVKS-UHFFFAOYSA-N 439.428 0.787 0 50 ICAA O=C(c1c[nH]c(=O)cn1)N1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 1857679850 XYIUQSARRKMDLU-QGZVFWFLSA-N 430.436 0.820 0 50 ICAA O=C(N[C@@H]1CC(=O)N(C2CN(C(=O)C3SCCCS3)C2)C1)[C@H](O)c1ccccc1 1875346284 YRHSKHZLITYKHX-RHSMWYFYSA-N 435.571 0.844 0 50 ICAA Cn1cc(C2=N[C@](C)(C(=O)N3CCC[C@H](O)[C@@H]3C(N)=O)CO2)c2c(O)cc(Cl)cc21 2332924352 XTLDYOGXJCDDQP-OWZDWXTDSA-N 434.880 0.910 0 50 ICAA COc1cc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)ccc1OCC(=O)N1CCOCC1 1857730992 HBEIGCHJUZZMLM-KNQAVFIVSA-N 431.489 0.466 0 50 ICAA O=C(CCC(=O)N=c1ccn(Cc2cn3ccccc3n2)[nH]1)N=c1ccc2nc(O)[nH]c2[nH]1 1875263768 AWXOOVISQSNLOP-UHFFFAOYSA-N 445.443 0.757 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC[C@@H]3CO[C@H](CN)C3)c(Br)cc21 2325825505 RYDVFKCWKCDMBZ-ZJUUUORDSA-N 433.328 0.282 0 50 ICAA CCOC(=O)CNC(=S)N1CCN(c2ncc3c(=O)c(C(=O)O)cn(CC)c3n2)CC1 2344583 NUJNDMDZVPLHST-UHFFFAOYSA-N 448.505 0.069 0 50 ICAA COC(=O)[C@@H]1CN(C(=O)N[C@@H]2CCN(S(C)(=O)=O)C2)C[C@H]1c1ccc(OC)cc1 1875310987 ILIGHISMAZADGB-HYVNUMGLSA-N 425.507 0.627 0 50 ICAA CCc1ccccc1C(=O)NC[C@H]1CN(C(=O)Cn2c(O)nnc2O)CC12CCOCC2 1875331262 BAMPNDJFCWQLSV-INIZCTEOSA-N 443.504 0.937 0 50 ICAA C[C@@H](CS(=O)(=O)N(C)C)NC(=O)C1CCC(n2cc(-c3cc[nH]c(=N)c3)nn2)CC1 1875349777 MHZUVAFKPDBWJT-HLIUYOAVSA-N 435.554 0.880 0 50 ICAA CO[C@H](C)C(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325897137 PJDYHFASPYJMMN-DOMZBBRYSA-N 430.461 0.431 0 50 ICAA CCCNC(=O)CN1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 263619696 ZZWHFCVSDMNKRX-SFHVURJKSA-N 430.484 0.973 0 50 ICAA CS(=O)(=O)N1CCO[C@H](CNC(=O)c2cc3c(s2)C2(CCNCC2)OCC3)C1 2356141889 URBXDNCCVBCHMM-CQSZACIVSA-N 429.564 0.290 0 50 ICAA Cc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 2863470 PJHITHWDFOUUGD-HNNXBMFYSA-N 432.380 0.081 0 50 ICAA O=C(CN(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1 16489172 NWACWGSUZSLEPD-UHFFFAOYSA-N 445.925 0.048 0 50 ICAA COc1ccc(CNCCN2CCCCC2=O)c(OC[C@@H](O)CN2CCN(C)CC2)c1 20539934 LOJKWBBWCUNVCZ-FQEVSTJZSA-N 434.581 0.784 0 50 ICAA O=C(Cn1c(=O)oc2ccccc21)N[C@@H]1CN2CCCC[C@@]2(C(=O)NCc2ncc[nH]2)C1 1857683485 HJECQRZXWHNVOY-NYHFZMIOSA-N 438.488 0.747 0 50 ICAA O=C(CN1CCN([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1)NCC(=O)N1CCCC1 170593421 HPHUPDHUCXXXFF-OAQYLSRUSA-N 441.576 0.534 0 50 ICAA O=C1CC(C(=O)N[C@@H]2CC[C@H]3C[C@H]2CN3C(=O)c2ncc3c(F)cccn23)CC(=O)N1 1875389389 NBQAHVNBLOHSHS-KCQAQPDRSA-N 427.436 0.636 0 50 ICAA COc1ccc(C(=O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC 1440745 UFTUWRRKKYFJEE-UHFFFAOYSA-N 443.460 0.170 0 50 ICAA CC(=O)N1CCC(CC(=O)N[C@@H]2CCS(=O)(=O)C2)(N2Cc3ccccc3C2=O)CC1 952962554 CLNRNJUMNIHDGJ-QGZVFWFLSA-N 433.530 0.717 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(C(=O)Nc4ccc(-n5cnnn5)c(F)c4)ccc3C2=O)C(=O)N1 2325896175 SHOVJMFMNNBXMC-QGZVFWFLSA-N 449.402 0.815 0 50 ICAA Cc1nc(CCNC(=O)[C@@H]2CCC(=O)N(CCCN3CCOCC3)C2)nc2c1CCC2 20454875 SBQQWSYSMQBQOS-GOSISDBHSA-N 429.565 0.893 0 50 ICAA O=C(Cn1nc2ccccc2n1)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857689968 QWQLVDMQXZFDOV-IBGZPJMESA-N 440.548 0.897 0 50 ICAA Cn1cncc1C(=O)N1[C@H]2CC[C@@H]1CNC(=O)c1cc(F)ccc1OCCNC(=O)C2 1857712186 SRGRCBWBNVPPNI-LSDHHAIUSA-N 429.452 0.861 0 50 ICAA CN(CCN1CCOC(C)(C)C1)C(=O)[C@H]1C[C@@H]1C(=O)N(C)CCN1CCOC(C)(C)C1 2325743966 MECDOBVKYBXIAJ-OALUTQOASA-N 438.613 0.761 0 50 ICAA CC(=O)N1CCC(CC(=O)NC[C@@H]2CCS(=O)(=O)C2)(N2Cc3ccccc3C2=O)CC1 952962524 CCNLFMFJNPYAQH-KRWDZBQOSA-N 447.557 0.965 0 50 ICAA C[C@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)C[C@@H](C)O1 241693833 QICATGXWJUPUTQ-YYIAUSFCSA-N 428.555 0.091 0 50 ICAA CN(C[C@H](O)CF)c1ccc(S(=O)(=O)N[C@H]2CC23CCCC3)cc1S(N)(=O)=O 2325823556 WYQODUQACOOVFO-WBMJQRKESA-N 435.543 0.712 0 50 ICAA NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325896473 ZFWLFYVWVXBEHY-OALUTQOASA-N 446.463 0.500 0 50 ICAA Cn1c(=O)nc(O)c2cc(S(=O)(=O)NCCOc3ncccc3C(F)(F)F)cnc21 446923149 RLIXOVZFZOLHPG-UHFFFAOYSA-N 445.379 0.805 0 50 ICAA CNS(=O)(=O)c1cccc(S(=O)(=O)NCCS(=O)(=O)Nc2ccccc2)c1 2325728086 LBMHIQITFDFLDG-UHFFFAOYSA-N 433.533 0.315 0 50 ICAA CC(=O)Nc1nnc(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)s1 2325819777 PTOHHAHNGSOVPZ-ZWNOBZJWSA-N 437.503 0.911 0 50 ICAA CNS(=O)(=O)NC1CCN(S(=O)(=O)c2cc(Br)ccc2C)CC1 252507680 WRKNQNSDWXHMAX-UHFFFAOYSA-N 426.358 0.964 0 50 ICAA CN(CCCCN(C)[C@@H]1CCN(c2ccn(C)n2)C1=O)[C@H]1CCN(c2ccn(C)n2)C1=O 2325733317 WVBCKGMJIXTSGJ-HDICACEKSA-N 442.568 0.708 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)NC4(C(=O)O)CCCC4)cccc3C2=O)C(=O)N1 2325897110 OTKRZPCMLBXZCO-CQSZACIVSA-N 429.429 0.340 0 50 ICAA Cc1nn(C)cc1S(=O)(=O)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857677749 BWPRSCYEEGPRTK-GOSISDBHSA-N 439.582 0.356 0 50 ICAA COC(=O)[C@@H]1CCO[C@@H]1C(=O)N[C@@H](CNC(=O)CNC(=O)c1ccco1)c1ccccc1 1875360069 YFGNIMJGLSKAKI-GJYPPUQNSA-N 443.456 0.561 0 50 ICAA CCn1cnnc1C(=O)NC[C@H]1CC2(CCOCC2)CN1C(=O)c1cnc(CO)nc1C 1875389371 MIIJUEWBCVOOGU-OAHLLOKOSA-N 443.508 0.330 0 50 ICAA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)COc1ccc(-n2cnnn2)cc1 1506415423 NTRVFYPZTUPLHF-HNNXBMFYSA-N 431.478 0.853 0 50 ICAA CC(C)(C)[C@@]1(CNC(=O)[C@H]2CCCC(=O)N2)CCN(C(=O)CC2CC(=O)NC(=O)C2)C1 1875345532 ARJGNYRVGUUACX-IVZQSRNASA-N 434.537 0.479 0 50 ICAA CS(=O)(=O)CC(=O)N=S1(=O)CCC2(CC1)C[C@@H](NC(=O)c1cncs1)CCO2 2332238224 HEXNQYGRLLMNAL-BJXUUQILSA-N 449.576 0.624 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)N2CCOCC2)cc1C 11874466 KAPJWUPUHQXALV-IBGZPJMESA-N 432.565 0.921 0 50 ICAA COCCN1CCN(c2cc(N3CCN(CCOC)[C@H](C)C3)n3ncnc3n2)C[C@@H]1C 170603429 JPBRSGPAYPOPQV-ZWKOTPCHSA-N 432.573 0.438 0 50 ICAA COCCO[C@H]1CCN(C(=O)C(=O)NCc2cccc(C(=O)NC[C@H]3CCCO3)c2)C1 1776002222 NSIPBRJKRGWTSP-MOPGFXCFSA-N 433.505 0.476 0 50 ICAA COc1ccc(-c2cc(=O)oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc23)cc1 1857525468 DQIVYFNWBDHNFD-KMKNWIINSA-N 430.409 0.647 0 50 ICAA Cc1nsc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)n1 2325895863 LJDRZFNTKZWILE-AWEZNQCLSA-N 441.469 0.610 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)[C@H]4C[C@](O)(C(F)(F)F)C4)cc3C2=O)C(=O)N1 2325896228 ULPMEXFMXBRREI-PTAUBWNISA-N 439.390 0.767 0 50 ICAA CO[C@@H]1[C@@H](CO)O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@H]1O 207825965 BVKFFAQGFXJQBI-MSEOUXRUSA-N 430.409 0.998 0 50 ICAA biogenic,in-vitro CN(C[C@@H](O)CF)c1ccc(S(=O)(=O)N[C@H]2CC23CCCC3)cc1S(N)(=O)=O 2325823554 WYQODUQACOOVFO-LRDDRELGSA-N 435.543 0.712 0 50 ICAA CC(C)Cc1ncn(Cc2cc(=O)n(C)c(=O)n2C)c(=O)c1I 253433237 UJBTVBDHDCFWJA-UHFFFAOYSA-N 430.246 0.492 0 50 ICAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CC[C@]1(Cc2ccc(OC)cc2F)CCC(=O)N1 12185996 HDTQJDSDLYSMOT-VGSWGCGISA-N 449.479 0.696 0 50 ICAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NCCO)CC2)cc1 245254868 CVWHCSFMTPRHHX-JYJNAYRXSA-N 441.550 0.393 0 50 ICAA NC(=O)c1cccc(C(=O)N2CC3(CC3)C[C@@H]2CNC(=O)[C@H]2CNC(=O)c3ccccc32)n1 1875360356 GJVNMNSTUDPYOR-PBHICJAKSA-N 447.495 0.819 0 50 ICAA COCCn1cc(CNC(=O)CC[C@H](O)c2ccc3c(c2)CCC(=O)N3)c(O)nc1=O 2325826064 NLNUFBDXXRATKB-KRWDZBQOSA-N 430.461 0.610 0 50 ICAA Cc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1 229770989 FSEBLFOWSMOTPB-FHWLQOOXSA-N 438.594 0.971 0 50 ICAA O=S(=O)(NCCN(CCO)S(=O)(=O)N1CCCCCC1)N1CCCCCC1 253417961 VJALYISAJYCNLI-UHFFFAOYSA-N 426.605 0.112 0 50 ICAA O=C(CN1CCc2ncsc2C1)N1CCN(C(=O)CN2CCc3ncsc3C2)CC1 445843004 ODOYFQMYAORKKT-UHFFFAOYSA-N 446.602 0.687 0 50 ICAA COc1ccc(N(CCC(N)=O)C(=O)CNS(=O)(=O)c2ccc3c(c2)COC3)cc1 1875261489 NCZPWMHONUHZDH-UHFFFAOYSA-N 433.486 0.912 0 50 ICAA O=C(Cn1cnnn1)N=S1(=O)CCC2(CC1)C[C@H](NC(=O)c1cccs1)CCO2 2332238189 DWBOJSFXBNZQKC-HNZQXJQXSA-N 438.535 0.871 0 50 ICAA Cn1c(=O)c2c(nc(Sc3ncnn3CC(=O)Nc3ccc(F)cc3)n2C)n(C)c1=O 1073542 PSOGKWKSFSBXEW-UHFFFAOYSA-N 444.452 0.491 0 50 ICAA biogenic O=C(CCn1nnc2ccccc2c1=O)NS(=O)(=O)c1ccc(Br)nc1 225690333 JNOJRHPANMYGLI-UHFFFAOYSA-N 438.263 0.844 0 50 ICAA COc1ccc(-c2cc(=O)oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc23)cc1 254438745 DQIVYFNWBDHNFD-OCVXTVMPSA-N 430.409 0.647 0 50 ICAA CN1CCN(c2ccc(C(=O)N3CCC(C(=O)N4CCC[C@@H]4C(N)=O)CC3)cc2F)CC1 1875254419 MXBKOFDTYWHEOD-HXUWFJFHSA-N 445.539 0.906 0 50 ICAA Cc1c(S(=O)(=O)N[C@H]2C[C@@H]3CN(c4ccccn4)CCN3C2=O)coc1C(=O)N(C)C 1875391962 PVSPGSYOQLHNGJ-CABCVRRESA-N 447.517 0.453 0 50 ICAA CCOC(=O)C(CC[C@H](O)CN1C(=O)c2ccccc2C1=O)(NC(C)=O)C(=O)OCC 261506704 AENMYGQAOXAGCB-AWEZNQCLSA-N 434.445 0.425 0 50 ICAA CC(C)CCN1C(=O)CNCCCNC(=O)CN(C)C(=O)c2nn(C)c3c2C[C@H]1CC3 1857706246 MAWCWYXBIFXMOE-MRXNPFEDSA-N 432.569 0.334 0 50 ICAA CC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 55558753 KLOVUBXRPSGNPN-UHFFFAOYSA-N 428.468 0.484 0 50 ICAA CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@]2(C)[C@@H]1[C@H](C(=O)OCC)C(=O)[C@@H]2C(=O)OCC 253591444 QYAJLZLIZRFMEL-JCBFVOHTSA-N 440.445 0.492 0 50 ICAA COCCc1noc([C@@H](CCS(C)(=O)=O)n2cc(C(=O)OC)c3n[nH]c(=O)c-3c2)n1 263587574 IKPKXBXXKWTKBE-GFCCVEGCSA-N 439.450 0.059 0 50 ICAA O=C(c1cnccn1)N1C[C@@H]2CN(S(=O)(=O)c3ccc(Cl)s3)C[C@@]2(CO)C1 1775983248 JIGZSXLEVJNHLC-BDJLRTHQSA-N 428.923 0.947 0 50 ICAA O=C1CC[C@H](C(=O)N2CCC(N3CCSCC3)CC2)CN1CCCN1CCOCC1 15074470 AAFAPWMCNJKKNI-IBGZPJMESA-N 438.638 0.987 0 50 ICAA COCCN1CCN(Cc2ccc(OC[C@@H](O)CN3CCC(O)CC3)c(OC)c2)CC1 20254756 FENFZGRDTPJWLC-NRFANRHFSA-N 437.581 0.656 0 50 ICAA COC(=O)c1ccc(-n2nnnc2SCc2nc(N)nc(N3CCOCC3)n2)cc1 2190755 KHHHQIUOISQEBU-UHFFFAOYSA-N 429.466 0.345 0 50 ICAA CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCN1CCOCC1)c1ccc(C)cc12 19874675 LGPJCXLRTVLOMC-FQEVSTJZSA-N 431.518 0.829 0 50 ICAA CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2C3C=CC([C@H]2C1=O)[C@H]1C(=O)N([C@@H](C(=O)O)C(C)C)C(=O)[C@@H]31 257367475 AXVNPMZXOMDWIQ-BCBQTJJJSA-N 446.456 0.223 0 50 ICAA CN(C)S(=O)(=O)N1[C@H]2CC[C@@H]1CNC(=O)c1cc(F)ccc1OCCNC(=O)C2 1857706001 FOTIVDDQFQXSFW-UONOGXRCSA-N 428.486 0.094 0 50 ICAA CC[C@@H](C)n1cnc(S(=O)(=O)N2CCC([C@@H](O)c3cn(C)c(=O)n(C)c3=O)CC2)c1 1875252674 DVQOBUQEDZETTJ-CXAGYDPISA-N 439.538 0.386 0 50 ICAA Cn1ccn2ncc(C(=O)NC[C@H]3CN(CC4CCN(CC5CC5)CC4)C(=O)CO3)c12 1857673538 KPLYRHZCKNPAIM-SFHVURJKSA-N 428.537 0.752 0 50 ICAA CC(=O)Nc1nnc(S(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)s1 2325819776 PTOHHAHNGSOVPZ-MFKMUULPSA-N 437.503 0.911 0 50 ICAA C[C@@H]1O[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O 256007367 VQUPQWGKORWZII-ZCDZRGGCSA-N 434.397 0.333 0 50 ICAA biogenic CCn1ncc(Cl)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 12413640 BNXPSULGYKFPLC-MEBBXXQBSA-N 428.854 0.472 0 50 ICAA O=C(c1cc2ccccc2s1)N1CCN(C(=O)c2cn(CCO)c(=O)nc2O)CC1 447734017 SCLNHCALCOSJMT-UHFFFAOYSA-N 428.470 0.754 0 50 ICAA CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O 4533882 WLDVPWVIEXLOPP-YXWQFLTLSA-N 432.587 0.329 0 50 ICAA Nc1c(Br)cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1Br 140500555 CISNLIVSVBAEAT-NBIDRCSRSA-N 428.077 0.006 0 50 ICAA CCC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 16448734 LTMKWDKZNGUZBS-GOSISDBHSA-N 441.550 0.214 0 50 ICAA O=C1CC(C(=O)N[C@H]2CC[C@H]3C[C@H]2CN3C(=O)c2ncc3c(F)cccn23)CC(=O)N1 1875389390 NBQAHVNBLOHSHS-YDHLFZDLSA-N 427.436 0.636 0 50 ICAA CNC(=O)[C@@]1(C(F)(F)F)CCN(C(=O)C(=O)N2CC[C@@](C(=O)NC)(C(F)(F)F)C2)C1 2325816912 OXDNMWLHMNCNLH-ZIAGYGMSSA-N 446.348 0.040 0 50 ICAA CC(C)[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@H](CO)[C@H](O)c1cccnc1 2325861521 SGDSUBSOSRJDTE-FGTMMUONSA-N 425.482 0.734 0 50 ICAA CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 96027882 SNPXWSQIUYYBIV-SJORKVTESA-N 432.525 0.672 0 50 ICAA CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OCc1ccccc1 138692701 IDEBBPWXWFHKBU-NXNFSMPISA-N 437.445 0.859 0 50 ICAA biogenic CC(C)NC(=O)CN1CCN(C(=O)[C@@H](c2cnn(C)c2)N(C)C(=O)OC(C)(C)C)CC1 225412553 NTGJZVXRPCMXCF-GOSISDBHSA-N 436.557 0.997 0 50 ICAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)CN2CCOC2=O)CCCN1 1875240722 GUVIEVGBLUDLCN-SFHVURJKSA-N 430.505 0.857 0 50 ICAA C[C@H]1CCCCN1S(=O)(=O)N1CCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)CC1 1875260624 GYFFFPRZFOYFBY-INIZCTEOSA-N 449.533 0.767 0 50 ICAA COC(=O)[C@H]1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]c(=N)[nH]c2n1 1875344833 NLSRMXHIBIEUMT-CYBMUJFWSA-N 433.266 0.693 0 50 ICAA O=C1C[C@H](N2CCSCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 95531919 QJOVFMJDAQANMQ-INIZCTEOSA-N 425.532 0.388 0 50 ICAA CCC1(CO)CCN(S(=O)(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325899067 LTQVVGGOMMOBBK-MRXNPFEDSA-N 449.529 0.621 0 50 ICAA CCCC[C@@H](C(=O)N1CCCN(c2ncnc3[nH]cnc23)CC1)N1CCCS1(=O)=O 1875255153 OKJDATBLQWWUSP-HNNXBMFYSA-N 435.554 0.986 0 50 ICAA COC(=O)Cc1cc2c(cc1NC(=O)CN1C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)OCCO2 225390075 MUMJKNOXAYBQMW-SEEPXDQQSA-N 426.425 0.919 0 50 ICAA C[C@H](O)CN1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H](C)C1 252515935 OQSMBNGTVVLSAD-ROUUACIJSA-N 427.567 0.473 0 50 ICAA CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@H]5[C@H]6O 575447963 XRARAKHBJHWUHW-BKAJUSNLSA-N 437.577 0.502 0 50 ICAA COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](Sc3nc(O)c(C)c(=O)[nH]3)C2=O)c1 10035251 NUUYRCIAFLIRHB-LBPRGKRZSA-N 447.425 0.781 0 50 ICAA NC(=O)c1ccc(C(=O)NC[C@H]2[C@@H](C3CC3)CCN2C(=O)CC2CC(=O)NC(=O)C2)s1 1875334587 VZTQBVFZPSWNGT-KGLIPLIRSA-N 446.529 0.647 0 50 ICAA C[C@H]1CN(Cc2csc(NC(=O)CN3C(=O)[C@H]4[C@H](C3=O)[C@H]3CC[C@H]4O3)n2)C[C@@H](C)O1 252476833 CGFAFODRSYKGKN-ZXMLQZENSA-N 434.518 0.853 0 50 ICAA CCOC(=O)Cc1c(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)[nH]c2ccccc12 328592666 YTWYVGMSZTYBOC-UHFFFAOYSA-N 442.516 0.890 0 50 ICAA O=C(CC1(O)CCCC1)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325896291 VQBPKOOCMJCDJQ-QGZVFWFLSA-N 441.484 0.832 0 50 ICAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@]3(C2)NC(=O)NC3=O)C1=O 791036287 VEROEXMHNUCICH-XZOQPEGZSA-N 449.467 0.807 0 50 ICAA CC(C)[C@H](CCCC(=O)O)NC(=O)[C@@H](CCC(N)=O)n1cc(-c2cnc(=N)[nH]c2)nn1 1875354105 RBPYQZCYPCJEMD-DZGCQCFKSA-N 432.485 0.350 0 50 ICAA CC(=O)NCCNC(=O)[C@@H]1C[C@H](COc2ccc(C)nc2)CN(Cc2nccn2C)C1 14543235 RZLQWVPBVBMWRV-RBUKOAKNSA-N 428.537 0.893 0 50 ICAA CO[C@@H]1CCN2C[C@@H]1NC(=O)CCCc1cn(nn1)CCCOc1cccnc1C2=O 1704322850 PGCNVYGTDXWZMU-DLBZAZTESA-N 428.493 0.824 0 50 ICAA Cc1noc(C[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)C2)n1 1875343455 JOAIYJPDQZQNQP-ZDUSSCGKSA-N 433.490 0.572 0 50 ICAA C[C@](CNC(=O)c1cc(F)cc(C(N)=O)c1)(NC(=O)c1cc2c(=O)[nH]ccn2n1)C1CC1 1875360213 BHZRRRHAELPGAV-OAQYLSRUSA-N 440.435 0.589 0 50 ICAA Cc1nn(C)c(C)c1S(=O)(=O)NCc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325886912 NPCVCWBFUXBBOB-MRXNPFEDSA-N 445.501 0.276 0 50 ICAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CCN(c5ccncn5)CC4)ccc3C2=O)C(=O)N1 2325896589 ANNMJOOALJBKIX-KRWDZBQOSA-N 449.471 0.592 0 50 ICAA COc1ccc(CN2CCc3nnc(CNC(=O)[C@H]4CCC(=O)N4)n3CC2)c(OC)c1C 14986610 ZXIUKQLVBJULIN-MRXNPFEDSA-N 442.520 0.557 0 50 ICAA O=C(NCc1ccccc1-n1cncn1)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1 19744699 IIDCKMMDIZNSEL-LJQANCHMSA-N 426.521 0.844 0 50 ICAA COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc1 72117452 ISDIYRIDPRGFBO-UHFFFAOYSA-N 432.550 0.748 0 50 ICAA COCCn1cnnc1CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 952990487 UKQHTEHPWQJJDN-INIZCTEOSA-N 425.486 0.875 0 50 ICAA CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)NCCCN2CCC[C@@H](CO)C2)cc1 670457214 HILPOJJVJIVFMK-OAHLLOKOSA-N 434.584 0.278 0 50 ICAA CN(CCCCN(C)[C@H]1CCN(c2ccn(C)n2)C1=O)[C@H]1CCN(c2ccn(C)n2)C1=O 2325733319 WVBCKGMJIXTSGJ-ROUUACIJSA-N 442.568 0.708 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)c4ncn(-c5ccccc5)n4)cc3C2=O)C(=O)N1 2325886570 ATKNJTHCFNJYMR-GOSISDBHSA-N 444.451 0.958 0 50 ICAA Cn1cc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)c3cn(C4CCC4)nn3)CC2)n(C)c1=O 2332238560 CQAATBLPIZPQST-WJOKGBTCSA-N 449.537 0.583 0 50 ICAA O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 4097913 ZCOLJUOHXJRHDI-CMWLGVBASA-N 432.381 0.050 0 50 ICAA biogenic,in-vitro CCc1ccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(O)nc(=O)n3C)cc1 19879899 BHOGXUZUQXQXGH-HNNXBMFYSA-N 430.509 0.811 0 50 ICAA CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2C(=O)N([C@@H](C(=O)O)C(C)C)C(=O)[C@@H]12 257367477 AXVNPMZXOMDWIQ-QVFPMHOFSA-N 446.456 0.223 0 50 ICAA NC(=O)c1ccc(C(=O)NC[C@@H]2[C@H](C3CC3)CCN2C(=O)CC2CC(=O)NC(=O)C2)s1 1875334588 VZTQBVFZPSWNGT-UONOGXRCSA-N 446.529 0.647 0 50 ICAA Cn1nnc2cc(C(=O)NC[C@@H]3CC4(CCC4)CN3C(=O)C3CC(=O)NC(=O)C3)ccc21 1875358967 OUKDJXDMAWBDJU-HNNXBMFYSA-N 438.488 0.522 0 50 ICAA CCCN1C[C@H](C(=O)N2CCCCC[C@H](NC(=O)c3cccc(C(N)=O)n3)C2)CC1=O 2325863918 AAMYGLXYKCHMPX-CVEARBPZSA-N 429.521 0.940 0 50 ICAA COc1ccc(C)cc1[C@@H](C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 1506402530 TWAKGGDPWJNVPX-SFHVURJKSA-N 426.539 0.239 0 50 ICAA C[C@@]1(C2CCN(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)CC2)NC(=O)NC1=O 746013276 PXBLULJJYBKYSR-VXKWHMMOSA-N 439.472 0.217 0 50 ICAA COC(=O)[C@H](Cc1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1)C1CC1 1875355517 MCISNWHPFLVSHI-QZTJIDSGSA-N 437.456 0.770 0 50 ICAA COc1ccc(OC[C@@H](O)Cn2c(N3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629981 ONAGLIBEJLGDFR-AWEZNQCLSA-N 429.477 0.482 0 50 ICAA CC[C@@H](CO)NS(=O)(=O)c1cccc2c(S(=O)(=O)N[C@H](CC)CO)cccc12 231419306 RMWHCRSOTOSJJR-OKILXGFUSA-N 430.548 0.938 0 50 ICAA O=C(NCCn1nc2ccccn2c1=O)NC[C@@H](O)c1cc(Cl)c2c(c1)OCCO2 1875259995 UNSWYKSJXWMVHT-CQSZACIVSA-N 433.852 0.953 0 50 ICAA CCC[C@@H](NS(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)OC 2325899210 UFCIGGMCVIQHGI-KGLIPLIRSA-N 437.474 0.068 0 50 ICAA COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 8589971 KHXVMMTWQMOXMV-ZDUSSCGKSA-N 437.884 0.965 0 50 ICAA COc1cc(Br)c(F)cc1S(=O)(=O)NCCNS(=O)(=O)N(C)C 253421772 SUUARMZZLBUFMZ-UHFFFAOYSA-N 434.309 0.271 0 50 ICAA CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 19818649 QSRBJBZERNMCMB-MRXNPFEDSA-N 441.454 0.608 0 50 ICAA O=C(c1cnccn1)N1C[C@H]2CN(S(=O)(=O)c3ccc(Cl)s3)C[C@@]2(CO)C1 1775983267 JIGZSXLEVJNHLC-MEDUHNTESA-N 428.923 0.947 0 50 ICAA COc1ccc([C@H]2[C@@H](C(=O)NCCc3cn[nH]c3)C[C@H]3CN(C(C)=O)CC(=O)N32)cc1 1857731822 PXUKQRIHNHSSLQ-CUWPLCDZSA-N 425.489 0.898 0 50 ICAA Cn1cc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)c3cn(C4CCC4)nn3)CC2)n(C)c1=O 2332238559 CQAATBLPIZPQST-HKBQPEDESA-N 449.537 0.583 0 50 ICAA O=C(NCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1 19831447 QDGZUDDFKAXUQW-UHFFFAOYSA-N 448.520 0.565 0 50 ICAA COc1ccccc1-n1cc(CN2CCN3C(=O)[C@@H](Cc4cnc[nH]4)NC(=O)[C@@H]3C2)cn1 216281342 DPUTXJRMPFJOCG-MJGOQNOKSA-N 435.488 0.358 0 50 ICAA C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2nnc(O)c3ccccc23)C1=O 952961798 HBQVPUHQDMOCAH-OAQYLSRUSA-N 435.396 0.991 0 50 ICAA O=C(CCCn1nnnc1CN1CCOCC1)N1CCN(Cc2cccc(F)c2)CC1 15068241 XZJWBMKYRLBKFI-UHFFFAOYSA-N 431.516 0.769 0 50 ICAA CCOC(=O)c1ccc(N2C(=O)C[C@H](NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 19782476 QCNUSYGMVANURL-KRWDZBQOSA-N 431.470 0.932 0 50 ICAA COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C23CCCCCC12[C@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC 45072038 USIGVTIUMFULLV-NBFZWRNFSA-N 438.429 0.246 0 50 ICAA COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@]23CCCCC[C@@]12[C@@H](C(=O)OC)C(=O)[C@H]3C(=O)OC 257358480 USIGVTIUMFULLV-GMHAKIAUSA-N 438.429 0.246 0 50 ICAA Cn1ccc(N2CC[C@@H](NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)C2=O)n1 1875259173 CCUZGJDKSJSGIE-KGLIPLIRSA-N 437.547 0.947 0 50 ICAA CS(C)(=O)=NS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)C[C@H](O)CNC3=O)c1 1471390004 KYOYPEQCLSPEKV-AWEZNQCLSA-N 443.547 0.206 0 50 ICAA O=C(CN1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1)N1CCNCC1 1857679767 UOQWARZWEAKDDI-FQEVSTJZSA-N 434.512 0.328 0 50 ICAA C[C@@H]1NC(C(=O)N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)=NN(c2ccccc2)C1=O 1875289512 XXQNZCZCTVFYOH-ZYSHUDEJSA-N 445.479 0.968 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12 238770194 ZFPMFULXUJZHFG-RQUKQETFSA-N 432.381 0.050 0 50 ICAA biogenic Cc1ccc(S(=O)(=O)N2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H]3NC(=O)N[C@H]32)cc1 828301478 IFXWPMLEVVEWNN-IRXDYDNUSA-N 436.515 0.921 0 50 ICAA CCN=c1cc(-c2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cc[nH]1 1875355216 DBBZDWYJZBOHFY-GOSISDBHSA-N 431.456 0.944 0 50 ICAA CC(=O)NCCNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O 2049513473 ZWFBXWIQNNCUPY-OAHLLOKOSA-N 438.440 0.903 0 50 ICAA Cc1cnn(C[C@H](C)NCC(=O)N2CCN(C(=O)CN[C@H](C)Cn3cc(C)cn3)CC2)c1 2325747843 RBLOLMPLIVZQFS-BGYRXZFFSA-N 444.584 0.024 0 50 ICAA Cn1nccc1N1CCC[C@@H](N=c2[nH]cc[nH]c2=N[C@@H]2CCCN(c3ccnn3C)C2)C1 2325749598 OLUGPKVUIUFWKE-QZTJIDSGSA-N 436.568 0.949 0 50 ICAA CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1 8433226 XMQNVEAWTJOPIR-UHFFFAOYSA-N 441.506 0.630 0 50 ICAA COC(=O)c1ccccc1NC(=O)Cn1c(=O)c2c(C(=O)OC)cc(C)nc2n(C)c1=O 12445544 CEUIGKJYIBSVPB-UHFFFAOYSA-N 440.412 0.616 0 50 ICAA COc1ccc(OC[C@@H](O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 629383 WRVQHCFZEOSSFK-JTQLQIEISA-N 439.266 0.645 0 50 ICAA NC(=O)c1cccc(C(=O)N2CC3(CC3)C[C@@H]2CNC(=O)[C@@H]2CNC(=O)c3ccccc32)n1 1875360357 GJVNMNSTUDPYOR-RHSMWYFYSA-N 447.495 0.819 0 50 ICAA CCN=c1cc(-c2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)cc[nH]1 1875355217 DBBZDWYJZBOHFY-SFHVURJKSA-N 431.456 0.944 0 50 ICAA O=C(c1cc(-c2cccnc2)no1)N1C[C@@H]2C[C@H](C1)CN2C(=O)[C@H]1CCc2nnc(O)n2C1 1875358642 CYIPJFKNUJSHKF-KBMXLJTQSA-N 449.471 0.969 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC[C@H]3CO[C@H](CN)C3)c(Br)cc21 2325825503 RYDVFKCWKCDMBZ-UWVGGRQHSA-N 433.328 0.282 0 50 ICAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)N=c4cccn[nH]4)cc3C2=O)C(=O)N1 2325895745 IMFFPVMZUUHZKQ-HNNXBMFYSA-N 436.428 0.054 0 50 ICAA O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(S(=O)(=O)c3cccc4ccccc34)C[C@@H]12 215939589 ALIUMCDOPRZBBE-MSOLQXFVSA-N 439.497 0.506 0 50 ICAA CN1CCC[C@@](O)(CC(=O)NCc2ccc(CCNC(=O)c3nccnc3N)cc2)C1 1875349708 JMXYQBJHFXZSPI-JOCHJYFZSA-N 426.521 0.494 0 50 ICAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cc2ncccn2n1 299785704 LTWYQPNKQKRTGJ-GOSISDBHSA-N 426.521 0.809 0 50 ICAA COc1ccc([C@H](CC(=O)NCCS(N)(=O)=O)c2c(O)nc3ccccn3c2=O)cc1 2049513515 UMBWETOVGHFENK-HNNXBMFYSA-N 446.485 0.335 0 50 ICAA Cc1c(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cccc1N1C(=O)CCC1=O 2325728448 XOSHDGMXNWDGJX-UHFFFAOYSA-N 428.426 0.979 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3cc(Cl)cn3)[C@@H]2SC1 12406532 VPIBZGSOORZASO-WLTZMBQTSA-N 442.881 0.474 0 50 ICAA COc1c(O)nc(O)nc1C(=O)N1CCC(O)(Cn2cc(-c3cscn3)nn2)CC1 1875357923 BRYHGZCYMCFREG-UHFFFAOYSA-N 433.450 0.279 0 50 ICAA Cc1cc(=NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]cn1 2325896721 FAJYITUUJBKPJM-INIZCTEOSA-N 436.472 0.912 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCN(C(C)=O)CC2)c(OC)c1 11814369 NJVVPKOHIAXEPL-IBGZPJMESA-N 432.521 0.475 0 50 ICAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(CC3CC3)CC2)cc(OC)c1 19143586 KZFPRHNOPVMRFI-NRFANRHFSA-N 430.549 0.949 0 50 ICAA O=C1C[C@H](N2CCN(CCO)CC2)C(=O)N1c1ccc(I)cc1 22803092 FCIPFAHPXFIZEJ-AWEZNQCLSA-N 429.258 0.533 0 50 ICAA Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)NCCC3=CCCCC3)ccc2n(C)c1=O 4034585 DEEVGGPAHIWYSM-UHFFFAOYSA-N 448.545 0.912 0 50 ICAA COC(=O)CN1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2CCCc2ccccc2)C1 14751444 CRUFRDSKXNFQFU-UHFFFAOYSA-N 439.516 0.619 0 50 ICAA Cc1c(NC(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)c(=O)n(-c2ccccc2)n1C 35802397 ABJAWSUIKYOOQX-GOSISDBHSA-N 427.505 0.746 0 50 ICAA Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)N(CC(=O)N3CC[C@H]4COC[C@@H]4C3)C1=O)C2 1776004441 RPTRHIQWMAFEGS-RLFYNMQTSA-N 426.473 0.237 0 50 ICAA CNC(=O)CN(C)S(=O)(=O)CCCC(=O)N1CC[C@H](Oc2ccc(C3CC3)cn2)C1 1875268393 ADPQCWVJFGKTLG-KRWDZBQOSA-N 438.550 0.727 0 50 ICAA Cc1nn(C2CCOCC2)c2ncc(S(=O)(=O)NCCCn3ccc(O)nc3=O)cc12 1875346262 XYNMYXQESHMBSS-UHFFFAOYSA-N 448.505 0.722 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(NC(=O)Cn4c(=O)oc5ccccc54)cc3C2=O)C(=O)N1 2325895631 FRMMPGCWIOYDOY-INIZCTEOSA-N 434.408 0.994 0 50 ICAA CCc1ccc(OC[C@@H](O)Cn2c(SCC(N)=O)nc3c2c(=O)[nH]c(=O)n3C)cc1 2217298 YHYOYCWBKHGMQS-LBPRGKRZSA-N 433.490 0.003 0 50 ICAA C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CCN1CC(C)(C)O 170602679 FLJHKZIOTXTMKN-INIZCTEOSA-N 425.551 0.625 0 50 ICAA COc1ccc([C@H](CC(=O)NCc2nc(N)n[nH]2)c2c(O)n3ccccc3nc2=O)cc1 1776111765 PBNOPQCUAHJLLW-AWEZNQCLSA-N 435.444 0.947 0 50 ICAA O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)Nc1ccc[n+]([O-])c1 2325872744 LEZDMVUWOKHRBZ-KRWDZBQOSA-N 427.417 0.830 0 50 ICAA Cc1cc(=NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)n([C@H]2CCS(=O)(=O)C2)[nH]1 334159276 QMLCGJJBRJWRLH-AWEZNQCLSA-N 433.465 0.769 0 50 ICAA CN(C(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O)[C@@H]1CS(=O)(=O)C[C@H]1O 1506427502 JSADVGDNCQPIQE-WOJBJXKFSA-N 441.509 0.604 0 50 ICAA Cn1c(C(=O)N2CCCCN[C@@H](c3ccccc3)CC(=O)NCCC2)cc(=O)n(C)c1=O 2356162295 GNJXZPZNMYUYEW-GOSISDBHSA-N 441.532 0.547 0 50 ICAA COc1ccc(CCN2C(=O)[C@H](CC(=O)N[C@@H](CO)CCSC)N=C2O)cc1OC 252572215 YZEJHQMRORGMKX-CABCVRRESA-N 439.534 0.991 0 50 ICAA Cc1cc(=O)c(O)c(C2(CC(=O)NC[C@H](O)CN3CCN(C)CC3)CCSCC2)o1 1776111513 CEGSBSVOMNPLCK-INIZCTEOSA-N 439.578 0.533 0 50 ICAA O=C1CC[C@@H](N2C(=O)c3ccc(C(=O)Nc4ccc(-n5ccnc5)nc4)cc3C2=O)C(=O)N1 2325897793 IZLWZIKQXVCMNQ-MRXNPFEDSA-N 444.407 0.921 0 50 ICAA COc1ccc([C@H](CC(=O)NCc2nc(=N)[nH][nH]2)c2c(O)nc3ccccn3c2=O)cc1 2049513475 BTHBJCHTTSBSMG-AWEZNQCLSA-N 435.444 0.778 0 50 ICAA COC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1 17000336 NNOXUJSCVGRRPB-GOSISDBHSA-N 427.457 0.930 0 50 ICAA Cn1nnc(-c2ccc(OCC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc2)n1 888090536 HJIXYWGOUYFSNY-AEFFLSMTSA-N 449.515 0.653 0 50 ICAA C[C@H]1CN(C(=O)CN(C)CCCCN(C)CC(=O)N2C[C@@H](C)O[C@H](C)C2)C[C@H](C)O1 2325733302 KVXKDOQBAWZIAD-XLLXOSNRSA-N 426.602 0.902 0 50 ICAA O=C(CCNC(=O)[C@H]1CCCO1)Nc1cccc(NC(=O)CCNC(=O)[C@H]2CCCO2)c1 2325739311 GDHSCQXUDYMSME-QZTJIDSGSA-N 446.504 0.934 0 50 ICAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)[C@@H]1COCCN1C)CCCC(=O)NCCO2 1857706508 IUGXSTURSSIKFL-SFHVURJKSA-N 432.521 0.173 0 50 ICAA O=C(C[C@H]1CCCC(=O)N1)NC[C@H]1CC2(CCC2)CN1C(=O)c1ccn2c(O)nnc2c1 1875361292 RIBYDIHFXKRBNF-HZPDHXFCSA-N 440.504 0.995 0 50 ICAA Cn1nc(C(=O)N2C[C@@]34CCC[C@]3(C2)CN(C(=O)[C@@H]2CCc3nn[nH]c3C2)C4)cc1O 2332239601 XAJPVPTVJXOIDG-PZVFOTJXSA-N 425.493 0.504 0 50 ICAA CC[C@@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2745874 ABSPRDUYQGTBGZ-MRXNPFEDSA-N 445.453 0.824 0 50 ICAA Cc1ccc2c(c1)C(=O)NCCN(CC(=O)N=c1ccn(C)[nH]1)CCCC(=O)NCCO2 1857708370 QBSZDMOOQGIXLD-UHFFFAOYSA-N 442.520 0.110 0 50 ICAA Cc1n[nH]cc1CCCNC(=O)NCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325895898 MBIBCLMMISPTTD-SFHVURJKSA-N 438.488 0.911 0 50 ICAA O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOC1=O 67694537 HPRDRQHARASFHQ-HNNXBMFYSA-N 428.411 0.964 0 50 ICAA CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O[C@H](C)c3nncn3C)ccc2F)CC1 805557923 FYRDSXARRDFGNV-GFCCVEGCSA-N 439.469 0.725 0 50 ICAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cn2cccnc2n1 1857696850 FMLZYYIMMKVELF-SFHVURJKSA-N 426.521 0.809 0 50 ICAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1139730 BRBRZWDOGVIWBW-UHFFFAOYSA-N 429.454 0.942 0 50 ICAA C[C@H](O)CN1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@H](C)C1 225392416 MXPDMAFRAZGIJM-KGLIPLIRSA-N 427.343 0.891 0 50 ICAA CN(C)c1ccc(-c2ccnc(N3CCN(S(=O)(=O)N4CCOCC4)CC3)n2)cc1 2356135870 WVGCOAGEGVZFBO-UHFFFAOYSA-N 432.550 0.909 0 50 ICAA CS(=O)(=O)N1CCO[C@@H](CNC(=O)c2cc3c(s2)C2(CCNCC2)OCC3)C1 2356141888 URBXDNCCVBCHMM-AWEZNQCLSA-N 429.564 0.290 0 50 ICAA COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1 5062910 NNOXUJSCVGRRPB-SFHVURJKSA-N 427.457 0.930 0 50 ICAA C[C@@H](OC(=O)c1cccc(S(N)(=O)=O)c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 775929394 JTVVAQPQCQXCET-CYBMUJFWSA-N 435.458 0.457 0 50 ICAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)Cc2cscn2)CC1=O 14534829 JPJCINZGBGLLGM-QGZVFWFLSA-N 432.502 0.900 0 50 ICAA Cc1nn(CC(=O)N2CCC([S@@](C)(=O)=NC(=O)C[C@H]3CC(C)(C)CO3)CC2)c(=O)o1 2332239056 UTSODWIYAVGRGA-NGFNCXNUSA-N 442.538 0.965 0 50 ICAA O=C(CCn1nnnc1CN1CCOCC1)N1CCN(Cc2cccc(Cl)c2)CC1 19228415 GSISQJQLZFLRBE-UHFFFAOYSA-N 433.944 0.893 0 50 ICAA COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NC1CCN(C)CC1 72441832 ZFGVYWUDUPADQO-UHFFFAOYSA-N 425.551 0.859 0 50 ICAA Cn1ccnc1[C@@](O)(CCNC(=O)[C@H]1Nc2ccccc2S(=O)(=O)N1)C(F)(F)F 727756407 ZFEIRNZOGFIFPQ-WFASDCNBSA-N 433.412 0.406 0 50 ICAA COc1ccc(C)cc1[C@@H](C(=O)O)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 1506418854 UFCNDCSMJOZKAO-SFHVURJKSA-N 427.523 0.714 0 50 ICAA C[C@@]1(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CCOC2(CCNCC2)[C@H]1O 1704297425 REIQRXSSJSABCJ-ZWKOTPCHSA-N 429.514 0.370 0 50 ICAA Cc1nnnn1CCC(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857723670 QFUDSHFUJBZJIO-UHFFFAOYSA-N 428.497 0.210 0 50 ICAA NC(=O)CNC(=O)c1n[nH]cc1NC(=O)c1ccc(Cn2cc(Br)cn2)cc1 2325840860 USCRAXCUGABWPF-UHFFFAOYSA-N 446.265 0.884 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)Nc4cccc5c4CNC5=O)cccc3C2=O)C(=O)N1 2325897223 RIGTXXZYNJHRJQ-KRWDZBQOSA-N 448.435 0.709 0 50 ICAA O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)c12 59730188 MYXNWGACZJSMBT-KUJASMOPSA-N 432.381 0.092 0 50 ICAA biogenic,in-vitro CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCS(=O)(=O)O 575408821 PJMKLAIQHSRPRW-UHFFFAOYSA-N 430.516 0.689 0 50 ICAA CN=c1ncc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c[nH]1 1940195010 IGWLEMGRXGBOMH-UHFFFAOYSA-N 425.493 0.393 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)[C@H]4C[C@](O)(C(F)(F)F)C4)cc3C2=O)C(=O)N1 2325896229 ULPMEXFMXBRREI-TVZGQMOCSA-N 439.390 0.767 0 50 ICAA CCn1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C(=O)NC)n1 2732786 UYXGDXGTFSEIOB-CYBMUJFWSA-N 437.526 0.344 0 50 ICAA COC(=O)c1nn(-c2ccccc2)cc1OC[C@@H](O)CN1CCc2onc(CO)c2C1 1875356882 XQYUAXAYVXISTM-HNNXBMFYSA-N 428.445 0.937 0 50 ICAA Cn1c(O)nc(N2C[C@H]3CC[C@H]2[C@H]2CN(C(=O)Cc4ccc5nn[nH]c5c4)C[C@@H]32)cc1=O 1875389304 JIOVBMXUMWCEKE-LLDVTBCESA-N 435.488 0.673 0 50 ICAA COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 936833 MYFDXDLRLMHJAN-LJQANCHMSA-N 443.460 0.986 0 50 ICAA O=C1CC[C@@H](N2Cc3c(NC(=O)CN4C(=O)Cc5ccccc54)cccc3C2=O)C(=O)N1 2325895963 NPICKTXRTKTCNF-GOSISDBHSA-N 432.436 0.975 0 50 ICAA O=C1CC[C@H](N2Cc3c(C(=O)N[C@H](Cc4ccncc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897142 PJHVCVMDRQEVNC-SJORKVTESA-N 436.424 0.268 0 50 ICAA CCc1ccc(OC[C@@H](O)Cn2c(SCC(=O)O)nc3c2c(=O)[nH]c(=O)n3C)cc1 8934303 FRZYWDWMXPRLIX-LBPRGKRZSA-N 434.474 0.602 0 50 ICAA Cn1c(C(=O)N2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)cc(=O)n(C)c1=O 55384063 IHTMDAQJAYBREW-GOSISDBHSA-N 429.496 0.650 0 50 ICAA O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCO[C@H](CCO)C1 1875341851 KWAZHVAGXMABFG-GOSISDBHSA-N 427.523 0.141 0 50 ICAA COC(=O)[C@@H]1CCO[C@H]1C(=O)N[C@H](CNC(=O)CNC(=O)c1ccco1)c1ccccc1 1875360070 YFGNIMJGLSKAKI-GPMSIDNRSA-N 443.456 0.561 0 50 ICAA O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 225828719 WLPJJOSLZYDBIW-JYILRKAJSA-N 432.907 0.889 0 50 ICAA C[C@H](OC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(S(N)(=O)=O)cc1 241720803 QSLACTRHCMPVEH-MNRXQERYSA-N 427.504 0.658 0 50 ICAA O=C1N[C@H]2CN(CCCCCCO)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952857094 ZAZBWPLFEVOEMU-HKUYNNGSSA-N 430.509 0.618 0 50 ICAA CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCN1CCC(O)CC1)c1ccccc1 2325869331 JLIMPSZDSWBXSJ-LEWJYISDSA-N 430.549 0.818 0 50 ICAA CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@H]5[C@H]6O 101668567 XRARAKHBJHWUHW-BCKPJDEBSA-N 437.577 0.502 0 50 ICAA in-vitro COc1ccccc1-n1cc(CNC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)cn1 670464046 DHKKICOBVQLWMZ-VWNVYAMZSA-N 425.489 0.462 0 50 ICAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)CCn2cnnn2)CCCN1 1940195571 YJHGCGGMCOFEID-GOSISDBHSA-N 427.509 0.482 0 50 ICAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)NC4(C(=O)O)CCCC4)c3C2=O)C(=O)N1 2325896973 LNTZNAXLXSEGAI-CYBMUJFWSA-N 442.428 0.013 0 50 ICAA O=C1CC[C@@H](N2Cc3c(C(=O)N[C@@H](Cc4ccncc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897139 PJHVCVMDRQEVNC-DLBZAZTESA-N 436.424 0.268 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1cccc2ccccc12 19289307 KGQNMMIZZFRCAG-UHFFFAOYSA-N 434.500 0.739 0 50 ICAA COc1ccc([C@@H](CC(=O)NCCS(N)(=O)=O)c2c(O)nc3ccccn3c2=O)cc1 2049513516 UMBWETOVGHFENK-OAHLLOKOSA-N 446.485 0.335 0 50 ICAA CC(C)CNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCCN2CCOCC2)cc1 225857422 OEDKWHCLGZNNNG-INIZCTEOSA-N 441.550 0.615 0 50 ICAA NC(=O)[C@@H]1CCCN(C(=O)c2cn3c(n2)CCN(C(=O)c2ccc(O)c(F)c2)CC3)C1 1875251413 HRTPTLHGUYKMDD-CQSZACIVSA-N 429.452 0.764 0 50 ICAA CO[C@H](C)C(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325897138 PJDYHFASPYJMMN-IUODEOHRSA-N 430.461 0.431 0 50 ICAA Cc1csc(NC(=O)c2ccc(S(=O)(=O)N(C)CC(=O)N3CCOCC3)o2)n1 1857800155 AEMHDVMXZVDJTI-UHFFFAOYSA-N 428.492 0.776 0 50 ICAA O=C(c1cc2ccc(O)cc2[nH]1)N1CC2(C1)CN(C(=O)[C@H]1CCc3nn[nH]c3C1)CCO2 1875359025 RFIZQGFQNWNMQQ-AWEZNQCLSA-N 436.472 0.850 0 50 ICAA C[C@@]1(c2cnccn2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 225793761 KZEVXWHDKBVQSE-IBGZPJMESA-N 428.474 0.922 0 50 ICAA O=C1CC[C@@](CNC(=O)C(=O)NC[C@@]2(c3ccccc3)CCC(=O)N2)(c2ccccc2)N1 2325816827 ALINMHDXYJEQFT-DNQXCXABSA-N 434.496 0.830 0 50 ICAA CC[C@@H]1CCO[C@@H]1C(=O)N1CCN(C(=O)c2cnn([C@H]3CCS(=O)(=O)C3)c2)C[C@@H]1C 2325839318 PIDUQPAOLZYBEG-MVJTYMMSSA-N 438.550 0.731 0 50 ICAA CS(=O)(=O)C[C@H](O)CNc1ccc(S(=O)(=O)NC2CCOCC2)c(Cl)c1 1875350714 YGMDDXSOQPNJGO-CYBMUJFWSA-N 426.944 0.615 0 50 ICAA Cc1nn(-c2nn[nH]n2)c(C)c1NC(=O)C[C@@H]1COc2ccc(C(=O)N(C)C)cc2N1C 2356167330 XIPPASALGFAJMC-CQSZACIVSA-N 439.480 0.930 0 50 ICAA O=C(c1nn(-c2ccc(F)cc2)cc1O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 499542941 FWHBWLYTVCOPMA-UHFFFAOYSA-N 439.469 0.052 0 50 ICAA COc1nc(C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)nn1C 1875240373 BQUWUAGUNOMUEL-QGZVFWFLSA-N 442.520 0.856 0 50 ICAA Cn1ccnc1[C@]1(CNC(=O)c2ccc(S(=O)(=O)CC3CC3)cc2)NC(=O)NC1=O 1875328988 WNEXGQIENOKIES-IBGZPJMESA-N 431.474 0.069 0 50 ICAA CC(=O)N[C@@](C)(C(=O)N1CCC2(CC1)NC(=O)[C@H](C)O2)c1ccc(S(C)(=O)=O)cc1 2325829400 IZXRTNRCVHQTRH-ORAYPTAESA-N 437.518 0.295 0 50 ICAA CC(C)[C@H](NS(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(C)(C)O 2325899193 SIJXRCYGUJLOAL-YOEHRIQHSA-N 437.518 0.521 0 50 ICAA CS(=O)(=O)N1CCN(C(=O)C[C@H]2N=C(O)N(Cc3ccccc3Cl)C2=O)CC1 252535674 GOPKQWITRAZOLF-CQSZACIVSA-N 428.898 0.459 0 50 ICAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CCN(C2CC2)C(=O)C1 253429365 SXIOWIGZROYGCI-HNNXBMFYSA-N 427.910 0.563 0 50 ICAA Cc1cn(C)nc1C(=O)N1C[C@H](CO)C2(CCN(C(=O)c3ccc(N)c(N)n3)CC2)C1 1875330498 ZXSCQEBALMXPGV-CQSZACIVSA-N 427.509 0.275 0 50 ICAA Cc1[nH]nc2ncc(C(=O)NC[C@@H]3C[C@H]4CC[C@H]3N(C(=O)CN3C(=O)CCC3=O)C4)cc12 1875361743 ZZLPWIUAHOVPKX-JKIFEVAISA-N 438.488 0.772 0 50 ICAA CC(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NCCCN1CCC(O)CC1)c1ccccc1 2325869332 JLIMPSZDSWBXSJ-NHCUHLMSSA-N 430.549 0.818 0 50 ICAA CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@@]2(C)[C@H](C(=O)OCC)C(=O)[C@H](C(=O)OCC)[C@@H]12 253591446 QYAJLZLIZRFMEL-KVOGOHCGSA-N 440.445 0.492 0 50 ICAA O=C(CS(=O)(=O)Cc1cccc(Br)c1)N1CCO[C@H](c2nn[nH]n2)C1 732089907 OOFDSJDPZRVGMT-LBPRGKRZSA-N 430.284 0.477 0 50 ICAA C=CC(=O)N1CCC(C(=O)NCc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325886779 IWIGCUQMQQVWTG-GOSISDBHSA-N 438.484 0.488 0 50 ICAA Cc1ncn(C)c1C(=O)N[C@@H]1C[C@@H](C(=O)N2CCN(c3ccncc3)CC2)CC[C@H]1O 1857688595 RVKKZERKTISFOW-QXAKKESOSA-N 426.521 0.732 0 50 ICAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNc4nc[nH]c5ncnc4-5)cc3C2=O)C(=O)N1 2325895890 LVWWBJZMBBEROD-CQSZACIVSA-N 433.428 0.750 0 50 ICAA O=C(CCN1C[C@H](O)[C@@H](N2CCCC2)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 229378162 DAJLFANXTYIXFR-PMACEKPBSA-N 436.578 0.941 0 50 ICAA NC(=O)[C@H](OC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 758087991 JNTJRTBTUISVHC-LSDHHAIUSA-N 430.841 0.888 0 50 ICAA CCn1nnc2c1CC[C@H](C(=O)NCC(C)CNC(=O)[C@H]1CCc3c(nnn3CC)C1)C2 2325731687 QKAWAODZMHLNCU-HOTGVXAUSA-N 442.568 0.688 0 50 ICAA Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 1540998 WBXPDJSOTKVWSJ-ZDUSSCGKSA-N 427.417 0.666 0 50 ICAA biogenic,fda O=C1CC[C@H](N2C(=O)c3ccc(C(=O)Nc4ccc(-n5ccnc5)nc4)cc3C2=O)C(=O)N1 2325897792 IZLWZIKQXVCMNQ-INIZCTEOSA-N 444.407 0.921 0 50 ICAA COCCN1CCN(Cc2ccc(OC[C@H](O)CN3CCC(O)CC3)c(OC)c2)CC1 20254759 FENFZGRDTPJWLC-OAQYLSRUSA-N 437.581 0.656 0 50 ICAA CCCN1C[C@H](C(=O)N2CCCCC[C@@H](NC(=O)c3cccc(C(N)=O)n3)C2)CC1=O 2325863920 AAMYGLXYKCHMPX-HZPDHXFCSA-N 429.521 0.940 0 50 ICAA O=C1CC[C@H](N2Cc3cc(NS(=O)(=O)c4ccc(C(=O)O)cc4)ccc3C2=O)C(=O)N1 2325896781 GVZMSRUIYWPIRM-INIZCTEOSA-N 443.437 0.947 0 50 ICAA O=C(N=S1(=O)C[C@H]2C[C@@H](CN(C(=O)CCn3ccccc3=O)C2)C1)[C@@H]1[C@H]2COC[C@H]21 2332238232 HWELICUWHMRRGM-RXBWTVHKSA-N 433.530 0.604 0 50 ICAA O=C([C@@H]1CCCN1C(=O)Cc1ccccc1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 464103340 WINWDWKJUHSMRV-IBGZPJMESA-N 446.529 0.882 0 50 ICAA C=CC(=O)N1CCC(C(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)CC1 2325886606 CCJBZIZNPCYSIP-SFHVURJKSA-N 438.484 0.488 0 50 ICAA Cc1nn(CC(=O)N2CCC([S@](C)(=O)=NC(=O)C[C@H]3CC(C)(C)CO3)CC2)c(=O)o1 2332239055 UTSODWIYAVGRGA-KJEZJMDVSA-N 442.538 0.965 0 50 ICAA Cc1ccc(-n2cc([C@]3(O)CCCN(C(=O)Cn4ncc5c(O)ncnc54)CC3)nn2)cn1 2325825952 IZZKMXKULVKRTA-NRFANRHFSA-N 449.475 0.716 0 50 ICAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n(C)c1=O 789914 RYSMSGAHMZMOIK-UHFFFAOYSA-N 448.505 0.149 0 50 ICAA C[C@H](NC(=O)COC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc(F)cc1)C(=O)N1CCCCC1 725951173 OKJRUAKALDXZAP-BMGDILEWSA-N 449.479 0.462 0 50 ICAA NC(=O)C1CC2(C1)C[C@@H](NC(=O)c1cc(N)n(-c3ccc(F)cc3)n1)CCS2(=O)=O 1875353252 NLUCURYEBROPRK-FPGGMFCHSA-N 435.481 0.535 0 50 ICAA C[C@]1(NC(=O)c2cc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)cs2)CCS(=O)(=O)C1 2325702147 PJXNRVJAKQTVTK-CVEARBPZSA-N 434.561 0.362 0 50 ICAA Cc1nc2nc(=N)[nH]n2c(C)c1CC(=O)N[C@H](Cc1nn[nH]n1)c1ccc(F)cc1F 1875350997 HVEYMORTENVQRR-CQSZACIVSA-N 428.407 0.588 0 50 ICAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccc2nnc(O)n2c1)c1ccon1 1875360371 GTYQPRDZDQPULB-AWEZNQCLSA-N 426.433 0.864 0 50 ICAA Cc1cccnc1CN1CCN(C(=O)Cn2nnnc2CN2C[C@H](C)O[C@H](C)C2)CC1 13341888 YSVLXCAZGCJLJF-HDICACEKSA-N 428.541 0.330 0 50 ICAA CCCNC(=O)[C@H]1CN(S(=O)(=O)C[C@@H]2CCCS(=O)(=O)C2)c2ccccc2O1 390832839 OBQNIHFWCKZPTJ-RHSMWYFYSA-N 430.548 0.935 0 50 ICAA COC(=O)c1c(CC(=O)N2CCN(c3cncc4nnnn34)CC2)[nH]c(C(C)=O)c1C 2325744385 VDBRINWDJWWRKT-UHFFFAOYSA-N 426.437 0.036 0 50 ICAA Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 8215517 AYEKOFBPNLCAJY-UHFFFAOYSA-O 425.320 0.842 0 50 ICAA endogenous,world Cc1ccc(S(=O)(=O)N2CN(S(=O)(=O)c3ccc(C)cc3)[C@H]3NC(=O)N[C@H]32)cc1 23549795 IFXWPMLEVVEWNN-CALCHBBNSA-N 436.515 0.921 0 50 ICAA O=C(NC1CCN(Cc2ccccc2)CC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 61721581 OPSBMZSHOCFAPC-GOSISDBHSA-N 432.546 0.933 0 50 ICAA O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 4098718 HIWJJOYYZFELEZ-FFYOZGDPSA-N 432.381 0.092 0 50 ICAA biogenic,in-vitro O=C(C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1)NCCCCCN1CCOCC1 12431908 LXJJEAIROVQKRS-QFIPXVFZSA-N 428.577 0.963 0 50 ICAA COC(=O)[C@H]1CCC[C@H]1NCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 170616746 MRJSHRXHZHESHW-DLBZAZTESA-N 425.507 0.577 0 50 ICAA CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NC1=CC(=O)N([C@@H]2CCC(=O)NC2=O)C1=O 2325862982 PLMBUCJALBWOTB-HZPDHXFCSA-N 427.457 0.587 0 50 ICAA CC(=O)N1CCCN(C(=O)CCn2nnnc2C)CCNC(=O)C[C@H]1c1ccccc1 952865988 VKQNPASWPPJQBC-IBGZPJMESA-N 427.509 0.700 0 50 ICAA CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1CCN(c2cc(C)nn2C)C1=O 1875260832 FUWONEZEOZEOAL-JKSUJKDBSA-N 427.461 0.426 0 50 ICAA O=C1CCC(C(=O)N2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)=NN1 1857678987 PCHPEZGHYJTWGQ-KRWDZBQOSA-N 432.452 0.689 0 50 ICAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cn1 2808141 VQDSSXARZPQDMW-HNNXBMFYSA-N 435.506 0.398 0 50 ICAA NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 137963939 DYYMBFGBSZKVJN-PLLBJWBMSA-N 432.480 0.915 0 50 ICAA CCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1nccn1C)S(N)(=O)=O 1467983110 INIZKOKDNXQWRP-KGLIPLIRSA-N 429.543 0.998 0 50 ICAA CS(=O)(=O)N1C[C@@H]2[C@H](CN3CCN(Cc4ccc(F)cc4)C(=O)C3)[C@H]3CC[C@]2(C1)O3 1704309967 UHYQVPBWNKBSPL-QEUVDIPISA-N 437.537 0.909 0 50 ICAA COC(=O)c1cc2cc(c1)C(=O)N[C@H]1CNC[C@@H]1Oc1ccc(cc1)CNC(=O)CO2 1772706260 YSTLTFICVJNADZ-OALUTQOASA-N 425.441 0.631 0 50 ICAA CSCC(=O)N1C[C@H]2CN(CC(=O)N3C[C@H](C)O[C@H](C)C3)C[C@@]2(CCC(=O)O)C1 1772711256 GSDYKVFCAAWPKA-ASKKUZCQSA-N 427.567 0.610 0 50 ICAA CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC=O)C(=O)O 4544549 JAGURBYHFCUGLL-AVGNSLFASA-N 439.625 0.415 0 50 ICAA COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCN2CCOCC2)C1 13580906 XWXGOVPUTXPSIZ-HNNXBMFYSA-N 429.514 0.683 0 50 ICAA CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)cc2)CC1 16626577 FRSKMQLGATWRRT-SFHVURJKSA-N 445.520 0.425 0 50 ICAA O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N2C1)c1cnn(-c2ccccc2)c1C(F)(F)F 14543623 LZOLYWZDQQLGCA-BPNCWPANSA-N 437.378 0.081 0 50 ICAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)CC1 633263 KVMNMAKOKQYNND-UHFFFAOYSA-N 433.310 0.986 0 50 ICAA CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 3830449 WZOZEZRFJCJXNZ-ZBFHGGJFSA-N 427.460 0.099 0 50 ICAA fda COCCNC(=O)c1cn([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)nn1 14969994 ANMBAFILIHUNFS-ZDUSSCGKSA-N 429.449 0.958 0 50 ICAA O=C1C[C@@H](N2CCN(CCO)CC2)C(=O)N1c1ccc(I)cc1 96300831 FCIPFAHPXFIZEJ-CQSZACIVSA-N 429.258 0.533 0 50 ICAA C[C@H](O)CN1CCN(CC(=O)NCC(=O)Nc2ccccc2Br)[C@@H](C)C1 230242916 MXPDMAFRAZGIJM-KBPBESRZSA-N 427.343 0.891 0 50 ICAA CC[C@H](OC)C(=O)N=S1(=O)CCC2(CC1)C[C@@H](NC(=O)c1nnn(C)c1C)CCO2 2332238384 QABSLJBEMKDOEU-XZGSYJBASA-N 441.554 0.985 0 50 ICAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC4(CCN(C)C4=O)CC3)CC2)cc1 446518182 OIKDLICWIFFPHI-UHFFFAOYSA-N 448.589 0.772 0 50 ICAA CCc1nc(C)c(Cn2cc(COCCOCC(=O)N3CC=CC[C@H]3C(=O)O)nn2)o1 1875353668 BQTWPZMAVFAIQL-INIZCTEOSA-N 433.465 0.960 0 50 ICAA CCS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 14853923 SVEABIJZSQBWEE-UHFFFAOYSA-N 429.564 0.581 0 50 ICAA O[C@@H](c1cnn(-c2ccccc2)n1)[C@H](O)[C@H](O)CN1CCC[C@H](c2n[nH]c(C3CC3)n2)C1 1875254917 XDLXOORWTJKHPX-JOCLIGHLSA-N 439.520 0.898 0 50 ICAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccn2c(O)nnc2c1)c1cnsn1 1875361547 VFHHWXSIPCUNOI-CYBMUJFWSA-N 443.489 0.728 0 50 ICAA Cc1ccc(C2=NN([C@@H]3CCS(=O)(=O)C3)c3nc4c(c(=O)n(C)c(=O)n4C)n3C2)cc1 9128735 WULYNNNIZKNIFQ-CQSZACIVSA-N 442.501 0.154 0 50 ICAA COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(C(=O)C1=NN(C)C(=O)CC1)CC2 12245295 SYXJNSANCGRMRW-UHFFFAOYSA-N 445.520 0.626 0 50 ICAA O=C(CCC(=O)N1CCN(Cc2cccc(F)c2)C(=O)C1)Nc1ccc2nc(O)[nH]c2n1 429382905 CXMGQOQCXLCEES-UHFFFAOYSA-N 440.435 1.392 0 50 ICAA Cc1cc(=O)cc(C(=O)N2CCO[C@@H](CN3CCCN(C)CC3)[C@@H]2c2cnn(C)c2)o1 1857739002 IJPMDPAHXBDPCY-SFTDATJTSA-N 429.521 0.902 0 50 ICAA CN1C(=O)CCCN(C(=O)c2cn[nH]c2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875241304 AESFCMVIKLQHMM-OAHLLOKOSA-N 427.509 0.515 0 50 ICAA O=C(N[C@H]1C[C@@H]2CN(C(=O)Cc3c(O)ncnc3O)C[C@@H]2C1)c1cccc(-n2ccnn2)c1 1875361648 XQFIUQVJBWCKGE-ZSHCYNCHSA-N 449.471 0.678 0 50 ICAA CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 16626519 LOOBKLXLSHMVQW-KRWDZBQOSA-N 431.493 0.116 0 50 ICAA NC(=O)CN1C[C@@H]2NC(=O)c3ccc(Cl)c(c3)OCCCn3cc(nn3)CO[C@H]2C1 952870121 VJFCYMCMCVZBOA-RDJZCZTQSA-N 434.884 0.199 0 50 ICAA O=C(NCC1(N2CCOCC2)CC1)[C@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1 434382299 FFQYYJONXNXZDO-GOSISDBHSA-N 427.505 0.517 0 50 ICAA CCOc1ccc2nc(N3C[C@H](C(=O)NCCNS(C)(=O)=O)CC3=O)sc2c1 1857729459 BUAMCTZZOJKIFD-LLVKDONJSA-N 426.520 0.713 0 50 ICAA Cn1cc(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2C(=O)c2ccc3c(c2)CCC3)cc1C(N)=O 1875252626 DLAPSJJEMJLTGR-HKUYNNGSSA-N 439.468 0.614 0 50 ICAA Cn1c(O)nc(N2CCc3ccccc3[C@H]2CNC(=O)Cc2cc(O)nc(O)n2)cc1=O 1875389725 ZKVCMKRJTZNCML-OAHLLOKOSA-N 438.444 0.150 0 50 ICAA CCn1nnc2c1CC[C@H](C(=O)NC[C@@H](C)CNC(=O)[C@@H]1CCc3c(nnn3CC)C1)C2 2325731689 QKAWAODZMHLNCU-MUJYYYPQSA-N 442.568 0.688 0 50 ICAA COc1ccc(Cl)c(C(=O)N(CCO)[C@@H]2CCCN(C(=O)CSCC(N)=O)C2)n1 1875359600 KPHKZUXMKNQGOA-GFCCVEGCSA-N 444.941 0.388 0 50 ICAA COC[C@@H]1CN(c2nc(OCC(F)(F)F)nc(N3CCO[C@H](COC)C3)n2)CCO1 2325748387 NMGORORKCZYRTD-STQMWFEESA-N 437.419 0.516 0 50 ICAA COc1ccc(C(=O)N(C)CCN(C)CC(F)F)cc1S(=O)(=O)N1CCOCC1 170598417 ZWKMEQDFAUJIBC-UHFFFAOYSA-N 435.493 0.985 0 50 ICAA O=C(c1cnc(N2CCOCC2)nc1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@H](O)C1 1940196610 VMIQTRJXFUTDFM-XMSQKQJNSA-N 426.473 0.834 0 50 ICAA Cc1cnn(C[C@H](C)NCC(=O)N2CCN(C(=O)CN[C@@H](C)Cn3cc(C)cn3)CC2)c1 2325747844 RBLOLMPLIVZQFS-PMACEKPBSA-N 444.584 0.024 0 50 ICAA O=C1CC[C@H](N2Cc3c(C(=O)N[C@@H](Cc4ccncc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897141 PJHVCVMDRQEVNC-IRXDYDNUSA-N 436.424 0.268 0 50 ICAA Cc1nccc(=NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325897353 VBGHLNWURQRQHP-INIZCTEOSA-N 436.472 0.912 0 50 ICAA CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)O 256068937 WLDVPWVIEXLOPP-NHIYQJMISA-N 432.587 0.329 0 50 ICAA C[C@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1 252517975 WKCSJCWATKADLL-ZWKOTPCHSA-N 440.552 0.353 0 50 ICAA CC[C@H](C)n1cnc(S(=O)(=O)N2CCC([C@H](O)c3cn(C)c(=O)n(C)c3=O)CC2)c1 1875252676 DVQOBUQEDZETTJ-GUYCJALGSA-N 439.538 0.386 0 50 ICAA O=C1CC(C(=O)N2C[C@@]34CCCC[C@@]3(C2)CN(c2cc(=O)n3ccccc3n2)C4)CC(=O)N1 1875359252 ZEFMEUXLPDCVLM-ZEQRLZLVSA-N 449.511 0.956 0 50 ICAA O=C1CN(Cc2ccccc2)C(=O)N1CCS(=O)(=O)N1CCN(c2ccccn2)CC1 170613920 RRMRKPLOWASOQN-UHFFFAOYSA-N 443.529 0.998 0 50 ICAA CC(=O)N[C@@H]1CCCN(C(=O)Cn2cnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2)C1 253415572 LBJKSFVBSLPXKG-CVEARBPZSA-N 436.513 0.714 0 50 ICAA Cc1ccccc1OC[C@@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 625781 IZFBLTNVUHFRRT-HNNXBMFYSA-N 429.477 0.019 0 50 ICAA C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O 59589077 HQNOUCSPWAGQND-GKLNBGJFSA-N 432.381 0.783 0 50 ICAA biogenic,in-vitro O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)CN1CCOC1=O 1857706652 YDSCDOJFWRRQRY-LSDHHAIUSA-N 448.451 0.266 0 50 ICAA COCCN1CCN(C(=O)C[C@]2(c3ccccc3C)CC(=O)N(CCN(C)C)C2=O)CC1 11814824 PWSIZQNYJVHIHE-XMMPIXPASA-N 444.576 0.734 0 50 ICAA CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)c1 101396970 SJJNMJCLZYZKRT-KYFSNAEOSA-N 429.381 0.877 0 50 ICAA CCCCCCNC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)C1 240786115 IAMPHHKUHAVOJX-SQNIBIBYSA-N 441.594 0.957 0 50 ICAA C[C@@H](CN1CCOCC1)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C(N)=O)CC1 1761435424 WMCZLCVFXGPVIN-INIZCTEOSA-N 433.557 0.184 0 50 ICAA O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 49180751 BDCRTIDKZGEVEN-ZJIWIORTSA-N 448.380 0.075 0 50 ICAA endogenous,in-man COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 256080009 OZBAVEKZGSOMOJ-TXZRGUEPSA-N 446.408 0.353 0 50 ICAA endogenous,in-vitro COCCn1c(CN2CCN(CC(=O)NC(C)C)CC2)cnc1S(=O)(=O)CC1CC1 20209073 ZAATVAOXDORIIA-UHFFFAOYSA-N 441.598 0.355 0 50 ICAA O=C(Cn1nnnc1CN1CCOCC1)N1CCN([C@H]2CCc3ccccc3C2)CC1 20294952 JCEWGCARDFHPPF-FQEVSTJZSA-N 425.537 0.207 0 50 ICAA O=C1CO[C@H]2CCN(C(=O)CCNS(=O)(=O)c3ccccc3Br)C[C@@H]2N1 225488957 ODMUBMVRFSQQDX-STQMWFEESA-N 446.323 0.233 0 50 ICAA COCC[C@H](Cc1cn(-c2cncc(C(=O)O)c2)nn1)NC(=O)CCCCc1cnn[nH]1 1875356762 WRGJVIHYPSLIJB-OAHLLOKOSA-N 442.480 0.955 0 50 ICAA O=C(COC(=O)[C@@]1(O)CCc2cc(Br)ccc2C1)N[C@H]1CCCCNC1=O 2325823686 AOKWKVJCXXXFFD-HNAYVOBHSA-N 439.306 0.997 0 50 ICAA CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)CC1 5313512 DFWNBCUGSZNZPU-UHFFFAOYSA-N 447.337 0.996 0 50 ICAA COc1cc(NC(=O)CCOCCOCCOCCN)ccc1N1CCC(=O)NC1=O 2325904012 CEJUNVOBRMQDJV-UHFFFAOYSA-N 438.481 0.479 0 50 ICAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 1057106 NWYAQZXPBDSTBR-GOSISDBHSA-N 435.502 0.899 0 50 ICAA CSc1nn2c(=O)cc(CN3CCCN(S(=O)(=O)N4CCCC4)CC3)nc2s1 1506416094 DTKZWPSCYVHQBX-UHFFFAOYSA-N 444.608 0.721 0 50 ICAA COCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccc4nc(O)sc4c3)C[C@]2(CO)C1 1772813419 ABYLXCOXCWTRPG-DIFFPNOSSA-N 427.504 0.090 0 50 ICAA O=C1C[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CNC(=O)c2cccc3nncn23)C(=O)N1 1875359702 MZDIQXCBLYBLSW-IRXDYDNUSA-N 446.467 0.465 0 50 ICAA CC[C@H](C)C(=O)N1CSC[C@H]1C(=O)NC1CC(n2cc(C(C)(C)NC(N)=O)nn2)C1 2325822438 XTARXGICHNYQHV-ABXWRUBCSA-N 437.570 0.949 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CCN(c5ccncn5)CC4)ccc3C2=O)C(=O)N1 2325896590 ANNMJOOALJBKIX-QGZVFWFLSA-N 449.471 0.592 0 50 ICAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1 252694305 IMWXYFOBMBVTQY-SYQHCUMBSA-N 442.513 0.267 0 50 ICAA biogenic Cc1nc(CN2CCC3(CC2)CN(CC(=O)N2CCOCC2)C(=O)CCO3)n(C)c1C 1704335945 INJOQWPLVOGXET-UHFFFAOYSA-N 433.553 0.479 0 50 ICAA Cc1cc(N2CC[C@@H](NC(=O)C(=O)N=c3ccn(-c4ncccc4Cl)[nH]3)C2=O)n(C)n1 1875254105 HNBMALCGXFUKQP-CYBMUJFWSA-N 442.867 0.245 0 50 ICAA Cn1cnc([C@H](CNC(=O)C(=O)NC[C@@H](c2cn(C)cn2)N2CCCC2)N2CCCC2)c1 2325816926 SRVNBIOEEKZSFR-PMACEKPBSA-N 442.568 0.360 0 50 ICAA COCCN1CCN(Cc2cc(OC)ccc2OC[C@@H](O)CN2CCC(O)CC2)CC1 20207199 KPGBCPSMINOYEU-NRFANRHFSA-N 437.581 0.656 0 50 ICAA CC(=O)Nc1nnc(S(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)s1 2325819774 PTOHHAHNGSOVPZ-GWCFXTLKSA-N 437.503 0.911 0 50 ICAA COCCN1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(OC)c2OC)CC1 20450147 LEQNJGDSJJQLBU-GOSISDBHSA-N 434.537 0.185 0 50 ICAA O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 61718117 HPIIHUHYGQICEM-OAHLLOKOSA-N 434.493 0.381 0 50 ICAA COC(=O)[C@H]1CCC[C@@H]1NCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 170616744 MRJSHRXHZHESHW-IRXDYDNUSA-N 425.507 0.577 0 50 ICAA CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 6974226 FJBVZSVWWWDLST-UHFFFAOYSA-N 447.337 0.996 0 50 ICAA O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)N1C[C@]23CCC[C@]2(C1)C(=O)NC3=O 1875322572 XDBDUIHAJGTXTH-SFTDATJTSA-N 445.497 0.521 0 50 ICAA NC(=O)c1ccc(CC(=O)N2CC([C@H]3CCCN(C(=O)c4ccnc5ncnn45)C3)C2)cc1 1875361329 RTLVQBUYNMIJGG-KRWDZBQOSA-N 447.499 0.777 0 50 ICAA Cn1c(CCNC(=O)Cc2ccc3c(c2)OCO3)nnc1SCCN1CCOCC1 19837712 FPGPLCKKTYCKLR-UHFFFAOYSA-N 433.534 0.870 0 50 ICAA Cn1cc(C[C@@H](CO)NC(=O)c2sccc2S(=O)(=O)N2CCC(CO)CC2)cn1 1299614038 HYJCMNLQYXPOLD-HNNXBMFYSA-N 442.563 0.208 0 50 ICAA CC(=O)NCCNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O 1857526950 UNEYFBYISHLBNV-HNNXBMFYSA-N 438.440 0.903 0 50 ICAA CN(C)S(=O)(=O)c1cc(C(=O)NC[C@H]2CC(C(N)=O)=NO2)ccc1Br 170605995 VCKBIGLFARERPX-SECBINFHSA-N 433.284 0.059 0 50 ICAA O=C1CN(C(=O)c2c[nH]c(=O)cn2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857713782 NPNBGEHODSQXIL-UHFFFAOYSA-N 433.852 0.194 0 50 ICAA NC(=O)c1cccc(C(=O)N2CC3(CC3)C[C@H]2CNC(=O)[C@@H]2CNC(=O)c3ccccc32)n1 1875360358 GJVNMNSTUDPYOR-WMLDXEAASA-N 447.495 0.819 0 50 ICAA CN(CC(=O)N1CCN(C(=O)CN(C)c2cccc(CO)c2)CC1)c1cccc(CO)c1 2325716900 RNZLULQRZUONFD-UHFFFAOYSA-N 440.544 0.915 0 50 ICAA Cc1noc(C)c1CN1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952864174 YKJSXGMOXUDDAZ-HKUYNNGSSA-N 439.476 0.870 0 50 ICAA COCCN1CCN(C(=O)C[C@H]2C(=O)NCCN2C/C=C/c2ccccc2OC)CC1 15061638 YVRKDKOCIQDVEL-CYXJOQHWSA-N 430.549 0.690 0 50 ICAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCN(Cc3nccn3C)CC2)c1 19229537 PKZYHMCKTVMJIW-HXUWFJFHSA-N 440.548 0.464 0 50 ICAA COCCN1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(OC)c2OC)CC1 20450145 LEQNJGDSJJQLBU-SFHVURJKSA-N 434.537 0.185 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)COc1ccc(Cl)cc1 625892 UKBNRGPOWUUMPH-CYBMUJFWSA-N 435.868 0.353 0 50 ICAA Cn1c(N)c(-c2c(-c3ccc(Cl)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O 12427778 ZGNBTHOOYAWSQK-UHFFFAOYSA-N 442.863 0.532 0 50 ICAA COC(=O)[C@@H]1CCC[C@@H]1NCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 170616743 MRJSHRXHZHESHW-SJORKVTESA-N 425.507 0.577 0 50 ICAA Cn1cc(N2CC[C@H](NC(=O)N3C[C@@H](C[C@@H]4COCC(=O)N4)c4ccccc43)C2=O)cn1 497593069 WRVVZXFONJZTOB-RKVPGOIHSA-N 438.488 0.744 0 50 ICAA NC(=O)c1ccc(C(=O)NC[C@H]2[C@H](C3CC3)CCN2C(=O)CC2CC(=O)NC(=O)C2)s1 1875334586 VZTQBVFZPSWNGT-KBPBESRZSA-N 446.529 0.647 0 50 ICAA CCOC(=O)CNC(=O)CSc1nnc(SCC(=O)NCC(=O)OCC)s1 6558607 UTJUECKQABKSFS-UHFFFAOYSA-N 436.537 0.081 0 50 ICAA C[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1 252517974 WKCSJCWATKADLL-QZTJIDSGSA-N 440.552 0.353 0 50 ICAA O=C(N[C@@H](CO)CCO)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 2325861041 CWVYSOZAGKIHQL-UKRRQHHQSA-N 435.340 0.852 0 50 ICAA CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1ccc(OCCO)cc1)CC2 14881620 QGLYNNBOXGLWCZ-LJQANCHMSA-N 437.566 0.954 0 50 ICAA Cn1nc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc2c1=O 916477093 YUCQIQCMIYJZRE-UHFFFAOYSA-N 437.481 0.840 0 50 ICAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCN(CCO)CC3)cc2Cl)CC1 19741483 ACPJDBXRCWVIMO-UHFFFAOYSA-N 445.969 0.893 0 50 ICAA COc1cc(CNS(=O)(=O)CC2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC 170599252 SGMNYRHMVBINMV-UHFFFAOYSA-N 436.552 0.803 0 50 ICAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1 245256554 RFDABJKXXAEBOI-WKILWMFISA-N 441.525 0.885 0 50 ICAA Cc1nc(CN2CCN(C(=O)C[C@@H]3C(=O)NCCN3Cc3cccnc3)CC2)cs1 12435421 RZUIGMPQKKFPOY-LJQANCHMSA-N 428.562 0.881 0 50 ICAA COCCn1c(N)c(C(=O)CN[C@H](C)c2ccc(N3CCCNC3=O)cc2)c(O)nc1=O 1875350988 HJTUHQRNJGBWIV-CYBMUJFWSA-N 444.492 0.631 0 50 ICAA COc1ccc(CN2C(=O)[C@H](CC(=O)N[C@@H](CO)CCSC)N=C2O)cc1OC 252550635 SWBDARKBSHTWJT-KGLIPLIRSA-N 425.507 0.949 0 50 ICAA O=C(NCC1(N2CCOCC2)CC1)[C@@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1 434382300 FFQYYJONXNXZDO-SFHVURJKSA-N 427.505 0.517 0 50 ICAA COCCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](CN3CCOCC3)C2)c1 225764360 MLLWINDKRGMHMF-QGZVFWFLSA-N 425.551 0.796 0 50 ICAA C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12)C(=O)Nc1nccs1 230006081 DILXHGWWMIOHCN-FRDWFDDDSA-N 427.479 0.983 0 50 ICAA biogenic O=C([C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O)N1CCN2[C@H](CNS2(=O)=O)C1 1456178751 WRZFNGBVGNMWBP-VXGBXAGGSA-N 433.317 0.707 0 50 ICAA COc1ccc([C@@H](CC(=O)NCc2nc(N)n[nH]2)c2c(O)n3ccccc3nc2=O)cc1 1776111766 PBNOPQCUAHJLLW-CQSZACIVSA-N 435.444 0.947 0 50 ICAA Cc1ccc(-c2csc3ncn(CCC(=O)NCCNS(N)(=O)=O)c(=O)c23)cc1 1875322691 BCXANJSRYPZOGH-UHFFFAOYSA-N 435.531 0.733 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4C[C@@H]5CCCN[C@@H]5C4)cccc3C2=O)C(=O)N1 2325897005 MEFWRLXZAGZMSH-IAOVAPTHSA-N 426.473 0.037 0 50 ICAA Cc1nnsc1C(=O)N=[S@@]1(=O)CCCN(C(=O)c2ccc(-n3ccnc3)nn2)CC1 2332239099 WRRZTHQOOKGHKL-SSEXGKCCSA-N 446.518 0.977 0 50 ICAA NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 96817431 XNGTVIOREZIKAE-LNLFQRSKSA-N 446.614 0.617 0 50 ICAA COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 226427376 OFUWGCQDMVDLIR-DENWASCKSA-N 446.408 0.353 0 50 ICAA biogenic CCc1cc(CC)n(-c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2CC)n1 12518908 VAXSQBCUHBLHGE-UHFFFAOYSA-N 429.525 0.559 0 50 ICAA C[C@@H]1CN(C(=O)CCc2nnc(O)nc2O)CC[C@H]1CNC(=O)[C@@](C)(O)C(F)(F)F 2325876377 SVVOAXZJSNEPPE-KCWFYHRYSA-N 435.403 0.130 0 50 ICAA CNC(=O)c1ccc(S(=O)(=O)N2CCc3nnc(Cc4cccnc4)n3CC2)cc1 1506402122 IQXWFHCJOCFGKC-UHFFFAOYSA-N 426.502 0.871 0 50 ICAA O=C1C[C@H](CC(=O)N2Cc3ccccc3C[C@@H]2CNC(=O)c2cccc3nncn23)C(=O)N1 1875359701 MZDIQXCBLYBLSW-IAGOWNOFSA-N 446.467 0.465 0 50 ICAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CCN(c5ncccn5)CC4)ccc3C2=O)C(=O)N1 2325897583 ZQHMTYPHPXEETQ-KRWDZBQOSA-N 449.471 0.592 0 50 ICAA CCc1ccc(OC[C@@H](O)Cn2c(NCCCOC)nc3c2c(=O)[nH]c(=O)n3C)cc1 9192730 PAPBCVLUDJGDAX-HNNXBMFYSA-N 431.493 0.874 0 50 ICAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cc2ncccn2n1 299785711 LTWYQPNKQKRTGJ-SFHVURJKSA-N 426.521 0.809 0 50 ICAA Cc1ncc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)c(O)n1 1940195574 YSYXYGGTAMVHPD-UHFFFAOYSA-N 426.477 0.943 0 50 ICAA O=C(N[C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1)N[C@@H]1CC(=O)N(C2CC2)C1 429440277 HIRARWWUMBYRRT-JKSUJKDBSA-N 429.525 0.345 0 50 ICAA CC[C@H](C)[C@@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952856159 ORAUTYZEQYIEGM-MDOVXXIYSA-N 442.520 0.565 0 50 ICAA CCNC(=O)c1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCOCC2)c1 1765628354 WLRWGFDSBWWOHI-KRWDZBQOSA-N 433.534 0.815 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCN2CCCCC2=O)c(OC)c1 14968374 VKLHNRFMUYMJCS-SFHVURJKSA-N 432.521 0.523 0 50 ICAA O=C(O)CCOCCOCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1501018248 NKISJPXMSOQWER-CQSZACIVSA-N 433.417 0.008 0 50 ICAA CC[C@H](C)n1cnc(S(=O)(=O)N2CCC([C@@H](O)c3cn(C)c(=O)n(C)c3=O)CC2)c1 1875252677 DVQOBUQEDZETTJ-SUMWQHHRSA-N 439.538 0.386 0 50 ICAA COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@]23CCCCC[C@@]12[C@@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC 257358482 USIGVTIUMFULLV-RAEKUVICSA-N 438.429 0.246 0 50 ICAA Cc1cc(=O)c(O)c(C2(CC(=O)NC[C@@H](O)CN3CCN(C)CC3)CCSCC2)o1 1776111514 CEGSBSVOMNPLCK-MRXNPFEDSA-N 439.578 0.533 0 50 ICAA Cn1ccn2ncc(C(=O)NC[C@@H]3CN(CC4CCN(CC5CC5)CC4)C(=O)CO3)c12 1857673537 KPLYRHZCKNPAIM-GOSISDBHSA-N 428.537 0.752 0 50 ICAA Cn1cc(S(=O)(=O)N[C@@H]2CN3CCCC[C@@]3(C(=O)NCC3CCOCC3)C2)cn1 1857687308 PNTVRGWJKNAUAB-LPHOPBHVSA-N 425.555 0.238 0 50 ICAA CC(=O)Nc1ccccc1CC(=O)N1CC(CNC(=O)[C@@]23C[C@@H]2COC3(C)C)(C(N)=O)C1 1875334160 BOZXGWJHIZEGHN-WAIKUNEKSA-N 442.516 0.433 0 50 ICAA O=C1CCc2cc([C@H](O)CCC(=O)N[C@@H]3CCN(c4cc(O)nc(O)n4)C3)ccc2N1 2325878525 SICPXWIVFDDQCT-GDBMZVCRSA-N 427.461 0.981 0 50 ICAA O=C1NCCN(Cc2cccc(Oc3ccccc3)c2)[C@@H]1CC(=O)N(CCO)CCO 14980319 LBZVQXWZOXLHMW-OAQYLSRUSA-N 427.501 0.983 0 50 ICAA Cc1c2ccc(=O)c(C)c-2oc(O)c1CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 334159219 MAMOLTPJAMTBNE-HNNXBMFYSA-N 434.514 0.941 0 50 ICAA NC(=O)[C@H]1CSCCN1C(=O)c1cccc(Cn2cc(Cn3ccccc3=O)nn2)c1 2325826048 NCTOHXRVBGGBPA-GOSISDBHSA-N 438.513 0.579 0 50 ICAA Cc1c(C(=O)N2C[C@@H]3[C@@H](C2)[C@H]2CC[C@@H]3N(C(=O)c3cccc(N)c3N)C2)cnn1CCO 1875329778 IYFLWLKWHJZLJJ-DEYWJSPQSA-N 438.532 0.971 0 50 ICAA COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O 33832534 HQQUZVFMUSCUJS-PGPONNFDSA-N 446.408 0.395 0 50 ICAA biogenic,in-vitro C[C@@H](OC(=O)Cn1ccc(O)nc1=O)C(=O)NCc1ccc(CN2CCOCC2)cc1 857524867 MWXIIFMKKCLBPQ-OAHLLOKOSA-N 430.461 0.029 0 50 ICAA CN(C)C(=O)C[C@H]1CN2C[C@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C[C@H]2CO1 1857714743 KBNWOOJNSYNSFU-ILXRZTDVSA-N 425.507 0.056 0 50 ICAA CC(C)N1N=C(C(=O)N2CCCN(C(=O)C3=NN(C(C)C)C(=O)CC3)CC2)CCC1=O 2325743999 CEXIVNKIZMLPPI-UHFFFAOYSA-N 432.525 0.821 0 50 ICAA CN(C)S(=O)(=O)N1CCCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)CC1 461331427 KPXLXLIHWCAUAD-GOSISDBHSA-N 448.545 0.961 0 50 ICAA Cc1ccc(-n2[nH]c(=NC(=O)C(=O)NCc3ccnc(N4CCN(C)CC4)n3)cc2C)cc1 2325743014 RCRDDODUEXJQAC-UHFFFAOYSA-N 448.531 0.708 0 50 ICAA Cn1c(=O)n(C)c2cc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc21 1070511 QXUOLRNZPNXGDH-UHFFFAOYSA-N 426.481 0.479 0 50 ICAA CCn1c(=O)c2ccccc2n(CC(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)c1=O 770470760 IGCDROXGGUTIRL-CYBMUJFWSA-N 430.486 0.708 0 50 ICAA C[C@@H]1CN(C(=O)CCc2nnc(O)nc2O)CC[C@H]1CNC(=O)[C@](C)(O)C(F)(F)F 2325876378 SVVOAXZJSNEPPE-LSYCYVAJSA-N 435.403 0.130 0 50 ICAA O=C1CC[C@H](N2Cc3cc(C(=O)Nc4ccc(-n5cnnn5)c(F)c4)ccc3C2=O)C(=O)N1 2325896174 SHOVJMFMNNBXMC-KRWDZBQOSA-N 449.402 0.815 0 50 ICAA COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 936834 MYFDXDLRLMHJAN-IBGZPJMESA-N 443.460 0.986 0 50 ICAA CCn1ncc(Cl)c1C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12 8815633 BNXPSULGYKFPLC-BONVTDFDSA-N 428.854 0.472 0 50 ICAA NC(=O)c1nn(-c2ccccc2)nc1NC(=O)COc1nsnc1N1CCOCC1 12377163 MKCKYLNXIBHPBR-UHFFFAOYSA-N 430.450 0.072 0 50 ICAA O=C1C[C@H](CC2CCN(C(=O)C(=O)N=c3ncn(Cc4cccc(F)c4)[nH]3)CC2)C(=O)N1 2325879518 YDVJJGRYAIWZCW-HNNXBMFYSA-N 442.451 0.117 0 50 ICAA CCc1cc(CC)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccccc2)n1 12519237 WVKLERKVRKPPQJ-UHFFFAOYSA-N 435.488 0.741 0 50 ICAA CCOCCCNC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 169772519 NSXJRXSGSBLGTJ-UHFFFAOYSA-N 437.518 0.842 0 50 ICAA Cn1cc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)ccc1=O 1857736036 NCBGPGOQDUXEHD-UHFFFAOYSA-N 425.489 0.838 0 50 ICAA CC(=O)N[C@@H]1[C@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)O[C@H](CO)[C@H](O)[C@@H]1O 242495544 GJFJDKFSKAEJGX-LYYZXLFJSA-N 449.685 0.906 0 50 ICAA COCC[C@@]1(C(=O)O)CNC(=O)CCCNCCCNC(=O)COc2ccc(cc2)C1 1800430281 CVQILJQCBOIOBL-QFIPXVFZSA-N 435.521 0.721 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCN(c5nccs5)CC4)ccc3C2=O)C(=O)N1 2325895734 HZPHHSJKKWKVBH-MRXNPFEDSA-N 439.497 0.867 0 50 ICAA COCC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccc4nc(O)sc4c3)C[C@@]2(CO)C1 1772813418 ABYLXCOXCWTRPG-APPDUMDISA-N 427.504 0.090 0 50 ICAA COC(=O)Cc1cc2c(cc1NC(=O)CN1C(=O)[C@@H]3[C@@H](C1=O)[C@H]1C=C[C@H]3C1)OCCO2 170600314 MUMJKNOXAYBQMW-HIGYNYDNSA-N 426.425 0.919 0 50 ICAA C[C@@](CNC(=O)c1cc(F)cc(C(N)=O)c1)(NC(=O)c1cc2c(=O)[nH]ccn2n1)C1CC1 1875360212 BHZRRRHAELPGAV-NRFANRHFSA-N 440.435 0.589 0 50 ICAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCC[C@@H](C(=O)O)C4)cccc3C2=O)C(=O)N1 2325896665 CYXQIKNHHSBIFC-DOMZBBRYSA-N 429.429 0.150 0 50 ICAA CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 22005234 HLVGVJFVAKPFOZ-SDBHATRESA-N 427.801 0.386 0 50 ICAA in-vitro O=C(NCC(F)(F)F)c1cccc(S(=O)(=O)N2CCC[C@H](c3nc(=O)[nH][nH]3)C2)c1 253431913 YHXLMCFUYZUKAP-NSHDSACASA-N 433.412 0.958 0 50 ICAA CO[C@@]1(C(=O)N(C)CCN(CCN2CCCCC2)C(=O)[C@@]2(OC)CCOC2)CCOC1 408517665 LYWCGANCHLRVQN-FCHUYYIVSA-N 441.569 0.370 0 50 ICAA CC(C)(C)[C@]1(CNC(=O)[C@H]2CCCC(=O)N2)CCN(C(=O)CC2CC(=O)NC(=O)C2)C1 1875345533 ARJGNYRVGUUACX-QRQCRPRQSA-N 434.537 0.479 0 50 ICAA CS(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)N(CCc3cccc(F)c3)C2=O)CC1 206229568 IGVOPOICLOFSTB-MRXNPFEDSA-N 440.497 0.173 0 50 ICAA COC(=O)CN(CCN1CCN(C)CC1)C(=O)CCc1ccc(OC)c(OC)c1OC 225596666 YISDCRYZXOHUJF-UHFFFAOYSA-N 437.537 0.894 0 50 ICAA O=C(NCc1nnc2n1CCN(C(=O)Cc1c(F)cc(F)cc1F)CC2)[C@H]1CCOC1 12209820 GIHNFJHZWMPIJY-LBPRGKRZSA-N 437.422 0.976 0 50 ICAA O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCCN(C(=O)c2ccccc2F)CC1 913153519 XFRCIKBHXULHEO-UHFFFAOYSA-N 432.477 0.998 0 50 ICAA O=C1CC[C@@H](N2Cc3c(NC(=O)c4ccncc4N4CCOCC4)cccc3C2=O)C(=O)N1 2325895526 CNBHEPDVRMBKDB-GOSISDBHSA-N 449.467 0.932 0 50 ICAA Cn1c(=O)[nH]c(=O)c2c1nc(NCCCn1ccnc1)n2C[C@H](O)COc1ccccc1 5356637 WXBXKNLKTGNSPR-HNNXBMFYSA-N 439.476 0.562 0 50 ICAA Cn1c(C(=O)N2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)cc(=O)n(C)c1=O 55384061 IHTMDAQJAYBREW-SFHVURJKSA-N 429.496 0.650 0 50 ICAA Cc1ccc2nnc(CNC(=O)c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)n2c1 2325896147 RZRPDGYYAJDJDV-MRXNPFEDSA-N 432.440 0.729 0 50 ICAA COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1 4177118 ZYEJBPXVLNHPMM-GOSISDBHSA-N 442.516 0.911 0 50 ICAA CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@@]2(C)[C@@H](C(=O)OCC)C(=O)[C@H](C(=O)OCC)[C@@H]12 102263238 QYAJLZLIZRFMEL-ABLCDKKASA-N 440.445 0.492 0 50 ICAA Cc1nc[nH]c1C(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3csc(N)n3)CC2)[C@H]1O 1704332092 WNJPFBRIYLUVAS-FUHWJXTLSA-N 434.522 0.702 0 50 ICAA O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)NC[C@H](O)c3ccccc3)C2=O)C(=O)N1 2325899524 IYWDUXDETLVMQQ-SJORKVTESA-N 443.481 0.460 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)c(C)c3Cl)[C@H]2SC1 9201572 PZTGCMIGAKBWKF-XHDPSFHLSA-N 428.854 0.297 0 50 ICAA COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)NCC(=O)Nc2ccn(C)n2)c1 225545978 YCSDTOAAURFIQY-AATRIKPKSA-N 438.462 0.541 0 50 ICAA COc1cncc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325896604 AXMIIUGFPSQXNL-MRXNPFEDSA-N 430.442 0.652 0 50 ICAA CC1(C)COCCCN1C(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325897062 NNINPQVKCMSEQS-MRXNPFEDSA-N 429.473 0.854 0 50 ICAA Cc1nn(CCN(C)C)c(C)c1S(=O)(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 170598330 IHENBARLXGLRAV-UHFFFAOYSA-N 440.570 0.595 0 50 ICAA Cn1nnc2cc(C(=O)NCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)ccc21 2325887212 YFGKVPOSWASDJS-GOSISDBHSA-N 432.440 0.659 0 50 ICAA NCCCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O 13829327 WCWLOZYNRVLFOG-SDBHATRESA-N 443.401 0.114 0 50 ICAA in-vitro COC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 19892216 KPVZAFOZAJGAQQ-GOSISDBHSA-N 427.457 0.930 0 50 ICAA CCC(COC(=O)CCN1CC1)(COC(=O)CCN1CC1)COC(=O)CCN1CC1 45331717 KDRBAEZRIDZKRP-UHFFFAOYSA-N 425.526 0.130 0 50 ICAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1CC[C@@H]2OCCO[C@H]2C1 1875305079 GCDGLINKHCLYKL-ILXRZTDVSA-N 429.564 0.798 0 50 ICAA CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 4197101 VRRDIDVHOHCLPL-UHFFFAOYSA-N 429.495 0.625 0 50 ICAA O=C(Cn1nnnc1CN1CCOCC1)N1CCCN(CCCc2ccccc2)CC1 23337738 RJTUQKFEQBEYRY-UHFFFAOYSA-N 427.553 0.672 0 50 ICAA CC1(C)CN(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CCO1 1875257344 KPNWSBLXJOTCTE-QGZVFWFLSA-N 425.507 0.326 0 50 ICAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1 14959384 XMNZVDMMCQFVAT-JTSKRJEESA-N 449.479 0.696 0 50 ICAA O=C([C@H]1CCCN(c2ccc(Cl)nn2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 238950302 XPTKVAPZJGRJEN-GJZGRUSLSA-N 427.958 0.678 0 50 ICAA COC(=O)c1cn(-c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc2c(=O)[nH]nc1-2 253412762 RXWDKHWSZBTTBI-UHFFFAOYSA-N 431.474 0.388 0 50 ICAA O=C(CN1C(=O)CCC1=O)N1CCN([C@H]2CCN(c3ccc(Cl)cc3F)C2=O)CC1 1473152842 LSBMEFACKWTKRI-INIZCTEOSA-N 436.871 0.878 0 50 ICAA Cn1ccc(N2CC[C@H](NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)C2=O)n1 1875259174 CCUZGJDKSJSGIE-UONOGXRCSA-N 437.547 0.947 0 50 ICAA CCn1nnc(C(=O)N(C)[C@H]2CCN(C(=O)COc3ccc(S(C)(=O)=O)cc3)C2)c1C 2325828835 SGHUKFTXQSZHDH-HNNXBMFYSA-N 449.533 0.762 0 50 ICAA COc1ccc(OC[C@H](O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 629385 WRVQHCFZEOSSFK-SNVBAGLBSA-N 439.266 0.645 0 50 ICAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCCCO 245255697 KZJXRINHCBUURT-SHTZXODSSA-N 429.514 0.525 0 50 ICAA CC1(C)CN(C(=O)COc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CCO1 2325893873 JKCFFPZKMMIJKP-CYBMUJFWSA-N 429.429 0.104 0 50 ICAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)C2)cn1 19633445 YOVFTLTZISZSQQ-BJOHPYRUSA-N 441.407 0.628 0 50 ICAA CCOc1ccc(OCCNC(=O)CN2CCS(=O)(=O)C[C@@H]2c2cnn(C)c2)cc1 225666925 PVUTZUNPGWXTHG-LJQANCHMSA-N 436.534 0.786 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CC=C[C@H](C(=O)O)C3)c(Br)cc21 2325825419 PGBZZRLSOYJVDN-VIFPVBQESA-N 430.280 0.901 0 50 ICAA COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 8589972 KHXVMMTWQMOXMV-CYBMUJFWSA-N 437.884 0.965 0 50 ICAA CC1(C)CCO[C@@H]1CC(=O)N1CCC(n2cc(CNC(=O)c3nccnc3N)nn2)CC1 1875353589 YSERRYIRPVRMIJ-MRXNPFEDSA-N 442.524 0.949 0 50 ICAA Cc1ccn2ncc(C(=O)N[C@@H](C)CN(C)C(=O)c3nnn([C@@H]4CCOC4)c3C)c2n1 2325827709 OAODPYSKAQTJGT-DZGCQCFKSA-N 426.481 0.790 0 50 ICAA CCC[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1nccn1C)S(N)(=O)=O 1467983108 INIZKOKDNXQWRP-KBPBESRZSA-N 429.543 0.998 0 50 ICAA Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2CNC(=O)c2cnnc(O)c2)ncc1C(N)=O 1875359754 OZSIHIPRSGRIBZ-KRWDZBQOSA-N 446.467 0.982 0 50 ICAA O=C(COc1nsnc1N1CCOCC1)Nc1ccc(C(=O)N2CCOCC2)cc1 12429015 NSPMLEHLMZHFRD-UHFFFAOYSA-N 433.490 0.865 0 50 ICAA CN1CCCN(C[C@@H]2OCCN(C(=O)c3ccc4ncnn4c3)[C@H]2c2cnn(C)c2)CC1 1857717703 UNLYGVAKORSSSN-FPOVZHCZSA-N 438.536 0.683 0 50 ICAA Cn1ccnc1[C@@](O)(CCNC(=O)[C@@H]1Nc2ccccc2S(=O)(=O)N1)C(F)(F)F 727756404 ZFEIRNZOGFIFPQ-DOMZBBRYSA-N 433.412 0.406 0 50 ICAA NC(=O)[C@@H](OC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 758087986 JNTJRTBTUISVHC-GJZGRUSLSA-N 430.841 0.888 0 50 ICAA COC(=O)CCCCNS(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325899238 WQZSXMVTEZAOIR-AWEZNQCLSA-N 437.474 0.069 0 50 ICAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)NCCN2CCCCC2=O)cc(OC)c1 23339990 YKDHBDXCGYBFQB-LJQANCHMSA-N 432.521 0.523 0 50 ICAA Cc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 2863471 PJHITHWDFOUUGD-OAHLLOKOSA-N 432.380 0.081 0 50 ICAA OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O 4098749 VGSYCWGXBYZLLE-QEEQPWONSA-N 446.408 0.204 0 50 ICAA biogenic,in-vitro Cc1csc(SCCn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 9191463 JNTCLIGUCVCYCX-UHFFFAOYSA-N 449.562 0.682 0 50 ICAA O=C(NCCN1CCOCC1)[C@@H]1C[C@H](CN2CCOCC2)CN(CCc2ccccc2)C1 14743407 WECYKKJSYQIEFI-DNQXCXABSA-N 444.620 0.948 0 50 ICAA CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H]3CCS(=O)(=O)C3)C2)cc1 245255461 IJQHXIQFOLXWSR-HOCLYGCPSA-N 443.547 0.349 0 50 ICAA O=C(NCCS(=O)(=O)CCNC(=O)c1ccnc(C2CC2)n1)c1ccnc(C2CC2)n1 328591474 HQKVRRXOJDGJFN-UHFFFAOYSA-N 444.517 0.596 0 50 ICAA O=C1CC[C@H](N2Cc3cc(C(=O)N4CCN(c5nccs5)CC4)ccc3C2=O)C(=O)N1 2325895733 HZPHHSJKKWKVBH-INIZCTEOSA-N 439.497 0.867 0 50 ICAA CC(=O)SCCOCCOCCOCCOCCOCCOCCOCCO 96503446 PGTIAXGQNCASCI-UHFFFAOYSA-N 428.544 0.375 0 50 ICAA in-vitro O=C(C[C@H]1CCCC(=O)N1)NC[C@@H]1CC2(CCC2)CN1C(=O)c1ccn2c(O)nnc2c1 1875361289 RIBYDIHFXKRBNF-CVEARBPZSA-N 440.504 0.995 0 50 ICAA CC(C)NS(=O)(=O)c1ccccc1CNC(=O)CNS(=O)(=O)c1ccccc1 2325735412 SUWGXURVOZCLKF-UHFFFAOYSA-N 425.532 0.968 0 50 ICAA COc1cccc2c1C1(CCN(C(=O)[C@@H]3[C@H]4CNC[C@@H]4[C@H](O)[C@@H](O)[C@@H]3C)CC1)OCC2 2356145693 RYCWLFYSPJSBCO-QLWGYJRWSA-N 430.545 0.909 0 50 ICAA CN(C)c1cccc2c(S(=O)(=O)NCCN3CCNCCNCCNCC3)cccc12 34745011 GUXIXDTWLYMLOU-UHFFFAOYSA-N 448.637 0.269 0 50 ICAA Cc1cc(C(=O)N[C@@H](C)c2cccc(NS(C)(=O)=O)c2)nc2c1c(=O)n(C)c(=O)n2C 737794162 NDKWQNQXVNYBMN-LBPRGKRZSA-N 445.501 0.803 0 50 ICAA COC(=O)C1(C(=O)OC)CCC(n2cc(C[C@H]3CCN(C(=O)c4cnn[nH]4)C3)nn2)CC1 2325821880 JMGXYFGWDWHSOE-CYBMUJFWSA-N 445.480 0.549 0 50 ICAA CCC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)CC1 9356378 ZXBPNUCJIVHYJB-UHFFFAOYSA-N 428.468 0.680 0 50 ICAA CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN4CCOC[C@@H]4C3)CC2)cc1 170594820 WJYKBQJDDHVOFF-IBGZPJMESA-N 435.546 0.833 0 50 ICAA O=C(OCc1ccccc1)N1CCO[C@@H](CS(=O)(=O)NCCN2CCOCC2)C1 253430640 RRLPHSWJCQFZCN-GOSISDBHSA-N 427.523 0.276 0 50 ICAA CC(=O)N1CCCN(C(=O)CCn2nnnc2C)CCNC(=O)C[C@@H]1c1ccccc1 952865989 VKQNPASWPPJQBC-LJQANCHMSA-N 427.509 0.700 0 50 ICAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1n[nH]c2c1COCC2 1857674418 HNAFRCKPPABXMK-QGZVFWFLSA-N 431.537 0.562 0 50 ICAA Cc1ncsc1CCNS(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325899753 VGEFHIAXDBTRCQ-AWEZNQCLSA-N 448.526 0.734 0 50 ICAA COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C 2003887 VZLFAVFWNOZVFM-ZDUSSCGKSA-N 433.465 0.243 0 50 ICAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCN2CCOCC2)c1OC 19300244 ILTYJNZKPFWHRM-GOSISDBHSA-N 434.537 0.185 0 50 ICAA Cc1sc2nc(CCNC(=O)[C@H]3[C@@H]4CC[C@@]5(CN(CCN)C(=O)[C@@H]35)O4)nc(O)c2c1C 670464057 RXNRYDAQWYIIJO-KXDUDWCXSA-N 445.545 0.637 0 50 ICAA COc1nn2cc(Br)cnc2c1S(=O)(=O)N(C)CCN1CCCC1=O 1474969265 VEXPEBSTLYRRCQ-UHFFFAOYSA-N 432.300 0.743 0 50 ICAA Cn1c(=O)c2c(nc(Sc3ncnn3CC(=O)NC3CCCCC3)n2C)n(C)c1=O 679520 AQUWOYGMKIVQGG-UHFFFAOYSA-N 432.510 0.162 0 50 ICAA biogenic Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cn1 2808140 VQDSSXARZPQDMW-OAHLLOKOSA-N 435.506 0.398 0 50 ICAA CCOC(=O)C1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 9577417 LLJXLCFWNKLXKR-SFHVURJKSA-N 430.505 0.617 0 50 ICAA CN(C)S(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 67612366 CAJZTMSAUKQPDC-UHFFFAOYSA-N 444.579 0.038 0 50 ICAA O=S(=O)(c1ccccc1S(=O)(=O)N1CCO[C@@H](Cn2ccnn2)C1)N1CCCC1 1464295267 PVVLEAXLUFSDOM-HNNXBMFYSA-N 441.535 0.152 0 50 ICAA CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CCC(=N)N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 71769515 RITOXEUKXNEYEW-ZXFNITATSA-N 447.517 0.192 0 50 ICAA CN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3N1[C@@H]2c1ccccc1 238900197 HXVRQUWNLUVFFZ-YDETXVTLSA-N 430.464 0.982 0 50 ICAA Cc1cc(O)ncc1C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)CCn1cc[nH]c(=O)c1=O 1875360161 AFEXAQQZDSUZNY-YLJYHZDGSA-N 449.467 0.548 0 50 ICAA Cn1nccc1N1CCC[C@H](N=c2[nH]cc[nH]c2=N[C@@H]2CCCN(c3ccnn3C)C2)C1 2325749597 OLUGPKVUIUFWKE-HDICACEKSA-N 436.568 0.949 0 50 ICAA COc1cc(C)c(CN2CCc3nnc(CNC(=O)[C@H]4CCC(=O)N4)n3CC2)cc1C 20774742 KSLDVNIUVBTYGH-QGZVFWFLSA-N 426.521 0.857 0 50 ICAA NC(=O)[C@H](OC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 758087988 JNTJRTBTUISVHC-HUUCEWRRSA-N 430.841 0.888 0 50 ICAA C[C@H]1NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952864592 JEAHWTYDOIDZHF-VXGBXAGGSA-N 434.884 0.653 0 50 ICAA C[C@H](C(=O)N[C@H]1C[C@H]2CC[C@H]1N(C(=O)c1cccc3c1CNC3=O)C2)N1C(=O)CCC1=O 1875334644 XPXXUYZRMXLCHH-COCCGSRQSA-N 438.484 0.577 0 50 ICAA COc1ccc(Oc2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 253497360 AEQYPMPSPOCXMS-SSCXBUAASA-N 446.408 0.773 0 50 ICAA C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@@H]1O 255966824 CIAXXTSXVCLEJK-YAXXLKDRSA-N 448.380 0.489 0 50 ICAA biogenic CCn1cnnc1C(=O)NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1cnc(CO)nc1C 1875389370 MIIJUEWBCVOOGU-HNNXBMFYSA-N 443.508 0.330 0 50 ICAA CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1 20519214 BBSJTLUSTSMUFC-UHFFFAOYSA-N 440.504 0.756 0 50 ICAA C[C@]1(c2cnccn2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 225793783 KZEVXWHDKBVQSE-LJQANCHMSA-N 428.474 0.922 0 50 ICAA Cn1ccnc1[C@](O)(CCNC(=O)[C@@H]1Nc2ccccc2S(=O)(=O)N1)C(F)(F)F 727756405 ZFEIRNZOGFIFPQ-IUODEOHRSA-N 433.412 0.406 0 50 ICAA COC(=O)[C@@H]1CN(C(=O)N[C@H]2CCN(S(C)(=O)=O)C2)C[C@H]1c1ccc(OC)cc1 1875310986 ILIGHISMAZADGB-BHYGNILZSA-N 425.507 0.627 0 50 ICAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)NCc4ccc5nonc5c4)cc3C2=O)C(=O)N1 2325886982 PPFYYZCLQCWJKW-GOSISDBHSA-N 448.439 0.983 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(CC3CC3)CC2)cc1OC 12595254 FOYHRKVBBOIETD-IBGZPJMESA-N 430.549 0.949 0 50 ICAA CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1 101396968 SJJNMJCLZYZKRT-PZTGFMGMSA-N 429.381 0.877 0 50 ICAA O=C([C@@H]1CCCN(c2ccc(Cl)nn2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 230072725 XPTKVAPZJGRJEN-CABCVRRESA-N 427.958 0.678 0 50 ICAA CN1CCN(C(=O)CN2CCC(N(C)C(=O)c3cc(=O)n(C)c4ccccc34)CC2)CC1 1326777304 SKNTYENZUBGXRE-UHFFFAOYSA-N 439.560 0.849 0 50 ICAA Cn1c(CNC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc(=O)n(C)c1=O 1875262226 NKYKIJWYIOLPRF-IBGZPJMESA-N 446.463 0.608 0 50 ICAA Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n(C)c1=O 8972961 YLJXXJCQKRJOPE-UHFFFAOYSA-N 448.486 0.086 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3nn(C)c(C)c3Cl)[C@H]2SC1 9201579 PZTGCMIGAKBWKF-IAQYHMDHSA-N 428.854 0.297 0 50 ICAA COCCN1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)CC1 23337793 MEEMRGAMEXYLOL-GOSISDBHSA-N 426.920 0.960 0 50 ICAA C[C@@H]1CN(Cc2csc(NC(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)n2)C[C@@H](C)O1 252476831 CGFAFODRSYKGKN-CYPJLOCYSA-N 434.518 0.853 0 50 ICAA O=C(Cn1nc2ccccc2n1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857689969 QWQLVDMQXZFDOV-LJQANCHMSA-N 440.548 0.897 0 50 ICAA C[C@H](CS(=O)(=O)N(C)C)NC(=O)C1CCC(n2cc(-c3cc[nH]c(=N)c3)nn2)CC1 1875349778 MHZUVAFKPDBWJT-VQCLRJIVSA-N 435.554 0.880 0 50 ICAA CN1CCC(N2CC[C@H](NC(=O)C(=O)NCC3(c4ccc5c(c4)OCO5)CC3)C2)CC1 2325722643 IWKWKRLXLPEFKV-KRWDZBQOSA-N 428.533 0.848 0 50 ICAA O=C1CC[C@H](N2Cc3c(C(=O)NC[C@@H]4Cc5ccccc5CN4)cccc3C2=O)C(=O)N1 2325895849 LBEPLTVGMONRNM-JXFKEZNVSA-N 432.480 0.892 0 50 ICAA Cn1cc(S(=O)(=O)N2CCC3(CC2)OCCc2c3[nH]c3ccccc23)c(=O)n(C)c1=O 2356145210 GMLBZLVKKTYNNZ-UHFFFAOYSA-N 444.513 0.818 0 50 ICAA Cc1cc(=O)oc2cc(NC(=O)CN3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ccc12 2731323 BLPCAIJVXHOCJM-UHFFFAOYSA-N 445.501 0.780 0 50 ICAA O=S(=O)(c1cccc2c(S(=O)(=O)N3CCOCC3)cccc12)N1CCOCC1 1505544 JDUWQNPFJGRQON-UHFFFAOYSA-N 426.516 0.882 0 50 ICAA O=C1CC(C(=O)N2C[C@@]34CCCC[C@]3(C2)CN(c2cc(=O)n3ccccc3n2)C4)CC(=O)N1 1875359251 ZEFMEUXLPDCVLM-PSWAGMNNSA-N 449.511 0.956 0 50 ICAA CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(CCN2CCOCC2)C1=S 19809515 RVXMVGUSZQVZOK-KRWDZBQOSA-N 448.545 0.952 0 50 ICAA O=C([C@H]1CCCN1C(=O)Cc1ccccc1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 464103341 WINWDWKJUHSMRV-LJQANCHMSA-N 446.529 0.882 0 50 ICAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC[C@@H]3CO[C@@H](CN)C3)c(Br)cc21 2325825502 RYDVFKCWKCDMBZ-NXEZZACHSA-N 433.328 0.282 0 50 ICAA O=C(CN1Cc2ccccc2C1=O)NCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325886765 IJUVRKDNIYONIA-LJQANCHMSA-N 446.463 0.720 0 50 ICAA Cc1ncncc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325896289 VPRWGMGDPAAZDX-QGZVFWFLSA-N 435.440 0.549 0 50 ICAA COC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 18045866 JXDAKCXPAFIESZ-CMPLNLGQSA-N 441.181 0.540 0 50 ICAA CN(C)C1CCN(c2ccc(NC(=O)C(=O)N3CCN4C(=O)NC[C@@H]4C3)cc2F)CC1 752141160 HWVGQEOWQOJLBT-MRXNPFEDSA-N 432.500 0.531 0 50 ICAA CCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C 12518119 ZRDSHRVIPJXJKL-UHFFFAOYSA-N 429.525 0.750 0 50 ICAA COc1nc(C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)nn1C 1875240372 BQUWUAGUNOMUEL-KRWDZBQOSA-N 442.520 0.856 0 50 ICAA COCCCn1cc(CN2N=C(C(=O)NCc3cncc(C(=O)O)c3)CCC2=O)nn1 1875325454 YCCIVRUFSDCNJK-UHFFFAOYSA-N 429.437 0.203 0 50 ICAA O=C(CN1CCN(C(=O)C2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1)Nc1ccccc1 2325842534 ABSKAMYHCQDSCY-HXUWFJFHSA-N 448.589 0.668 0 50 ICAA Cn1ccc2c1CN(C(=O)CNc1cccc3c1C(=O)N([C@H]1CCC(=O)NC1=O)C3=O)CC2 2325896767 GMTQCGCYCXDFGY-INIZCTEOSA-N 449.467 0.423 0 50 ICAA COCCNC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)nn1 14969990 ANMBAFILIHUNFS-CYBMUJFWSA-N 429.449 0.958 0 50 ICAA COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1I 16489635 PPIXLUVAOIIOGX-UHFFFAOYSA-N 426.276 0.910 0 50 ICAA COc1cc(O)c(C(=O)c2cc(S(=O)(=O)O)c(OC)cc2O)cc1S(=O)(=O)O 15020596 UYZZHENGTKPYMN-UHFFFAOYSA-N 434.400 0.839 0 50 ICAA in-vitro COC(=O)Cc1nc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)sc1C(=O)OC 334160739 LICJTSAJKPFIGL-GFCCVEGCSA-N 446.441 0.725 0 50 ICAA CCCCCCNC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)C1 240786114 IAMPHHKUHAVOJX-KURKYZTESA-N 441.594 0.957 0 50 ICAA CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O 95535620 WLDVPWVIEXLOPP-AYDFFVQHSA-N 432.587 0.329 0 50 ICAA C=CC(=O)NCC(=O)N1CCN(C(=O)c2ccccc2I)CC1 2325786975 PFOXDQRJRUYPEB-UHFFFAOYSA-N 427.242 0.878 0 50 ICAA CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@@H](OC)[C@@H]23)[C@@H]14 1857526202 XRARAKHBJHWUHW-LTAQJREWSA-N 437.577 0.502 0 50 ICAA CN1C(=O)CC[C@@H]1C(=O)N1CCC([S@](C)(=O)=NS(=O)(=O)c2cccnc2)CC1 2332238545 BUNSOEYWAQNHMT-RXAIFQJESA-N 428.536 0.480 0 50 ICAA CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC[C@@H]3C(=O)NC[C@@H]32)c1 170610489 TUIFBISUSSBDFJ-YJBOKZPZSA-N 436.534 0.124 0 50 ICAA C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 229979156 DXZXBEFWPCTDPG-OXFYSEKESA-N 448.589 0.857 0 50 ICAA CNc1cc(N2CCC[C@H]2CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)ncn1 462820530 VDOWGKLKNKMWKL-INIZCTEOSA-N 446.581 0.930 0 50 ICAA Cc1c(C(=O)N2C[C@H]3[C@H]4CC[C@@H]([C@H]3C2)N(C(=O)c2cccc(N)c2N)C4)cnn1CCO 1875329781 IYFLWLKWHJZLJJ-RNVRALISSA-N 438.532 0.971 0 50 ICAA CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NC1=CC(=O)N([C@H]2CCC(=O)NC2=O)C1=O 2325862981 PLMBUCJALBWOTB-CVEARBPZSA-N 427.457 0.587 0 50 ICAA Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2Cc2ccccc2Cl)n(C)c1=O 634462 YCIYTGAQMAUVQM-UHFFFAOYSA-N 430.896 0.837 0 50 ICAA O=C(O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)O 71257127 AYUREXAVZVVOJM-UHFFFAOYSA-N 426.459 0.052 0 50 ICAA COC(=O)c1c(-c2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)cnn1C 1875355697 NQFWCIWQSMGGTC-INIZCTEOSA-N 449.427 0.215 0 50 ICAA CN(C)c1ccc(CN2C[C@@H]3[C@H](CNS(=O)(=O)c4cnn(C)c4)[C@H]4CC[C@]3(C2)O4)cn1 1704340346 GRTRHPKKDSOVOU-QEUVDIPISA-N 446.577 0.839 0 50 ICAA CCn1nnc(C(=O)N(C)[C@@H]2CCN(C(=O)COc3ccc(S(C)(=O)=O)cc3)C2)c1C 2325828836 SGHUKFTXQSZHDH-OAHLLOKOSA-N 449.533 0.762 0 50 ICAA O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O)c1ccccc1 13829346 NXYCBMGKNCJXIC-CNEMSGBDSA-N 433.317 0.853 0 50 ICAA in-vitro COc1ccc(CN2C(=O)[C@@H](CC(=O)N[C@H](CO)CCSC)N=C2O)cc1OC 252550638 SWBDARKBSHTWJT-UONOGXRCSA-N 425.507 0.949 0 50 ICAA CN(C)S(=O)(=O)CCNC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O 409414939 ZMXHMPLOWVIADY-SFHVURJKSA-N 444.513 0.894 0 50 ICAA O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 499241714 HNNCZMDVMKARAL-INIZCTEOSA-N 427.548 0.072 0 50 ICAA COCCCS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)S(C)(=O)=O)CC1 1875264030 PMFGICSTKIAYPP-QGZVFWFLSA-N 432.564 0.153 0 50 ICAA CC(C)O[C@H]1C[C@@H](NC(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)C1 1875347739 RHPFCZUSLODSKU-ZENOOKHLSA-N 442.472 0.572 0 50 ICAA Cn1cnc2c(N3CCC([S@@](C)(=O)=NC(=O)C4CS(=O)(=O)C4)CC3)ncnc21 2332238918 PQQGDCAHJMQXOA-HHHXNRCGSA-N 426.524 0.001 0 50 ICAA COc1c(C)cc([C@H](C(=O)O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1C 1506424445 KCIAOYHVXOCBNG-QGZVFWFLSA-N 427.523 0.632 0 50 ICAA CN(CC(=O)NC[C@](C)(NC(=O)C[C@@]1(C)CCS(=O)(=O)N1)C1CC1)c1ccccc1 1875344206 HDJHKULIFYXBEM-RTWAWAEBSA-N 436.578 0.996 0 50 ICAA O=C1NCCN(C2Cc3ccccc3C2)[C@H]1CC(=O)N1CCCN(c2ncccn2)CC1 14976676 XGNHRSDTEBWDQV-NRFANRHFSA-N 434.544 0.873 0 50 ICAA COc1ccnc(C(=O)N(C)C[C@@H](O)CN(C)C(=O)[C@@H]2CSCN2C(C)=O)c1F 1875359398 BZUAHSIQUYJKLU-STQMWFEESA-N 428.486 0.042 0 50 ICAA C=CC(=O)N1CCC(C(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)CC1 2325886605 CCJBZIZNPCYSIP-GOSISDBHSA-N 438.484 0.488 0 50 ICAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOC1=O 67694540 HPRDRQHARASFHQ-OAHLLOKOSA-N 428.411 0.964 0 50 ICAA Cc1ccc(NC(=O)COC(=O)CCCCC(N)=O)cc1S(=O)(=O)N1CCOCC1 225842165 NYXDCAVLOWOKME-UHFFFAOYSA-N 441.506 0.543 0 50 ICAA CN=c1ncc(C(=O)N2CCC[C@@]3(CCc4c(O)nc(N5CCOCC5)nc43)C2)c[nH]1 1857728135 OXZBPLOHVNGCLI-OAQYLSRUSA-N 425.493 0.393 0 50 ICAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3cc(Cl)cn3)[C@H]2SC1 10127189 VPIBZGSOORZASO-YYDSMBMDSA-N 442.881 0.474 0 50 ICAA COC(=O)C1CCN(C[C@H](O)COc2ccc(CN3CCN(C(C)=O)CC3)cc2)CC1 12572248 MOQUTHXVCSBUMG-NRFANRHFSA-N 433.549 0.975 0 50 ICAA O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 20062023 SBQVAYRIUPAOQE-UHFFFAOYSA-N 431.942 0.813 0 50 ICAA CN1CCC[C@H](NC(=O)c2ccc(S(=O)(=O)NC(=O)[C@H]3COCCO3)cc2Cl)C1 1875325461 YISQHPVUUWMZKZ-BLLLJJGKSA-N 445.925 0.384 0 50 ICAA Cc1cc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCCO)C2)nc(=N)[nH]1 2356156467 CSVUMUYCGCHVCH-KGVIQGDOSA-N 432.569 0.394 0 50 ICAA COc1ccc(OC[C@@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 629932 KYUPNYDXFGYBNB-HNNXBMFYSA-N 443.504 0.873 0 50 ICAA CCOC(=O)[C@H](Cc1ccccn1)NC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1 430668664 ISZFXJMCZRDTSR-SFHVURJKSA-N 433.486 0.853 0 50 ICAA C[C@@]1(C2CCN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)CC2)NC(=O)NC1=O 746013274 PXBLULJJYBKYSR-FCHUYYIVSA-N 439.472 0.217 0 50 ICAA CC1(C)CC(=O)NC[C@H]1C(=O)N1CCC2(CCN(C(=O)c3cc(C(N)=O)[nH]n3)CC2)CC1 2325876286 PIOMBICQEBUEEX-AWEZNQCLSA-N 444.536 0.516 0 50 ICAA CCCSc1ccc2[nH]/c(=N\C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)[nH]c2c1 16651706 FAKAOSJTNAKYIW-UHFFFAOYSA-N 427.490 0.873 0 50 ICAA CN(C)S(=O)(=O)c1ccc(N2CC[C@@H](CNc3ccccn3)C2)c(S(N)(=O)=O)c1 225539585 LXQMKRNIMXWCBE-AWEZNQCLSA-N 439.563 0.918 0 50 ICAA O=C1NC(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)N4CCc5sccc5C4)C3)C[C@H]12 490859500 OTWRTLPIUADTAU-HUUCEWRRSA-N 431.518 0.701 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCCN(C(C)=O)CC2)cc1OC 11933128 IGMZFXDYXJGROD-GOSISDBHSA-N 432.521 0.475 0 50 ICAA CCN(C(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 34696848 CCNRBHFAXXRYLT-NCXUSEDFSA-N 447.437 0.102 0 50 ICAA COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1O 70455478 WACBUPFEGWUGPB-OCVXTVMPSA-N 446.408 0.353 0 50 ICAA endogenous,in-man CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1CCN(c2cc(C)nn2C)C1=O 1875260831 FUWONEZEOZEOAL-HZPDHXFCSA-N 427.461 0.426 0 50 ICAA COc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)cc1 33832535 UWRLUNPRLSNXRR-PGPONNFDSA-N 430.409 0.689 0 50 ICAA biogenic,in-vitro COc1cc2ncn(CC(=O)N[C@H](C)C(=O)NCc3cccnc3)c(=O)c2cc1OC 207896427 CITHWMUOUWSFOI-CYBMUJFWSA-N 425.445 0.630 0 50 ICAA CC[C@H](NC(C)C)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 328592626 QDOLGEMCEDNBFG-SFHVURJKSA-N 439.582 0.528 0 50 ICAA CCn1ccnc1C(=O)N1CCC(=O)NCCN(c2c(C)c(C)nc3ncnn23)CC1 952881325 QYVQPAHKWJZGCH-UHFFFAOYSA-N 425.497 0.426 0 50 ICAA COCC(=O)N1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875242494 VRTXFFBXXKXFKU-TXBYWVTISA-N 426.517 0.708 0 50 ICAA COCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3cc(C)nc4c3c(C)nn4C)[C@H]3CC[C@]2(C1)O3 1704343514 DHMYDYNVFUGWLO-QNFHRHJVSA-N 427.505 0.967 0 50 ICAA Cc1c(C)[n+]([O-])c([C@@H](c2cc(F)c(F)c(F)c2)C2C(=O)NC(=O)NC2=O)n1-c1nc[nH]n1 409415415 GRLNHDMVYVMPKP-NSHDSACASA-N 449.349 0.377 0 50 ICAA Cc1nc(N2Cc3ccccc3C[C@H]2CNC(=O)c2ccc3nnc(O)n3c2)[nH]c(=N)n1 1875389501 QRQTXUDSKKEOCW-INIZCTEOSA-N 431.460 0.702 0 50 ICAA CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C 8659793 SMKOFGXMPGXZIR-UHFFFAOYSA-N 431.526 0.503 0 50 ICAA Cc1c(NC(=O)CCCC[C@@H]2[C@H]3NC(=O)N[C@H]3CS2(=O)=O)cccc1-n1cnnn1 242302397 YSHCKOWTRUSANY-LXZKKBNFSA-N 433.494 0.317 0 50 ICAA O=C1CC[C@@H](N2Cc3c(OCC(=O)Nc4cncc(C(=O)O)c4)cccc3C2=O)C(=O)N1 2325897326 UQCLECSKBWFLRP-OAHLLOKOSA-N 438.396 0.558 0 50 ICAA CCC1(CO)CCN(S(=O)(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325899066 LTQVVGGOMMOBBK-INIZCTEOSA-N 449.529 0.621 0 50 ICAA O=C(Cn1nnnc1CN1CCOCC1)N1CCCN(C2Cc3ccccc3C2)CC1 14977254 LFJSNENZNVFQTA-UHFFFAOYSA-N 425.537 0.207 0 50 ICAA C[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(S(N)(=O)=O)cc1 241720804 QSLACTRHCMPVEH-SIMVJXQJSA-N 427.504 0.658 0 50 ICAA Cc1c(CNC(=O)[C@@]23CC[C@H](N4CCOCC4)C[C@H]2CCN(CC(=O)O)C3)cnn1C 1875244434 KBZRSIULMCAIBS-XQBPLPMBSA-N 433.553 0.622 0 50 ICAA O=C(CO[C@H]1CCOC1)N1CCOC[C@@H]1Cc1cn(CCOC2CCSCC2)nn1 1875337752 FEIUBUJKUMOHRS-HKUYNNGSSA-N 440.566 0.766 0 50 ICAA COc1ccc(Cl)c(C(=O)N(CCO)[C@H]2CCCN(C(=O)CSCC(N)=O)C2)n1 1875359601 KPHKZUXMKNQGOA-LBPRGKRZSA-N 444.941 0.388 0 50 ICAA Cc1nc[nH]c1CNc1cc(C(=O)N2CCC[C@H](C(N)=O)C2)cc(S(=O)(=O)N(C)C)c1 14535273 RIMPLGXVDXNWKA-AWEZNQCLSA-N 448.549 0.918 0 50 ICAA O=C1CCC(C(=O)N2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)=NN1 1857678988 PCHPEZGHYJTWGQ-QGZVFWFLSA-N 432.452 0.689 0 50 ICAA C[C@H]1CN(Cc2csc(NC(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)n2)C[C@@H](C)O1 252476830 CGFAFODRSYKGKN-CLVIUYEWSA-N 434.518 0.853 0 50 ICAA O=C1CC[C@@H](N2Cc3c(NCC(=O)Nc4cnn5cccnc45)cccc3C2=O)C(=O)N1 2325897152 PPKYGQBUJHYAED-MRXNPFEDSA-N 433.428 0.541 0 50 ICAA O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCn1c(=O)c(=O)[nH]c2ccccc21 334161660 GADLPLCJELUBFT-UKPHBRMFSA-N 431.518 0.532 0 50 ICAA CN(C)C1CCN(c2ccc(NC(=O)C(=O)N3CCN4C(=O)NC[C@H]4C3)cc2F)CC1 752141157 HWVGQEOWQOJLBT-INIZCTEOSA-N 432.500 0.531 0 50 ICAA O=C1NCC2(CCN(C(=O)[C@@H]3CN(Cc4nc(O)c5ccccc5n4)CCO3)CC2)O1 1355126585 HUNNFBMBYKYUQO-INIZCTEOSA-N 427.461 0.637 0 50 ICAA Cc1cccc(CO[C@@H](C)C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2nnn3c2C(=O)NCC3)c1 2325828531 JWIKYEUIRPDHKR-XIRDDKMYSA-N 438.488 0.361 0 50 ICAA Cc1c[nH]ccc1=NC(=O)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325895879 LURSUEOJLKUJPO-GOSISDBHSA-N 449.467 0.967 0 50 ICAA CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 13643096 OUNSNTBTBVECJE-UHFFFAOYSA-N 439.519 0.888 0 50 ICAA O=C(c1cc(-c2cccnc2)no1)N1C[C@@H]2C[C@H](C1)CN2C(=O)[C@@H]1CCc2nnc(O)n2C1 1875358641 CYIPJFKNUJSHKF-BMFZPTHFSA-N 449.471 0.969 0 50 ICAA Cc1ncsc1CCNS(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325899754 VGEFHIAXDBTRCQ-CQSZACIVSA-N 448.526 0.734 0 50 ICAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@]3(C2)NC(=O)NC3=O)C1=O 791036278 VEROEXMHNUCICH-DHIUTWEWSA-N 449.467 0.807 0 50 ICAA CNS(=O)(=O)c1cc(C(=O)N2CCc3c(cccc3S(=O)(=O)NC)C2)ccc1F 803577341 WWIUWTAOLUAYHY-UHFFFAOYSA-N 441.506 0.840 0 50 ICAA O=C1CC[C@@H](N2Cc3cc(C(=O)N4CCN(C[C@@H]5CCCO5)CC4)ccc3C2=O)C(=O)N1 2325887233 YUMBEUOBNXBQDD-PKOBYXMFSA-N 440.500 0.384 0 50 ICAA CC1(C)COCCCN1C(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325897061 NNINPQVKCMSEQS-INIZCTEOSA-N 429.473 0.854 0 50 ICAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)OC4CN(C(=O)C5CC5)C4)cc3C2=O)C(=O)N1 2325901126 UZSFEBHPPNYMKA-KRWDZBQOSA-N 440.456 0.295 0 50 ICAA CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN2C(=O)N(C)C[C@H]2C1 225640486 YRKFHQUDMPQOGX-DZGCQCFKSA-N 444.554 0.804 0 50 ICAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCCN(C(C)=O)CC2)c(OC)c1 11814367 NJVVPKOHIAXEPL-LJQANCHMSA-N 432.521 0.475 0 50 ICAA C[C@H](CO)[C@H](C)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N[C@H](C)[C@@H](C)CO 252511681 JORGYPUKRKTKNO-VBYGDGQVSA-N 429.558 0.736 0 50 ICAA CS(=O)(=O)N1CCN(Cc2oc(CN3CCc4ccccc4C3)cc(=O)c2O)CC1 252479824 BNHIPCUYGCBCBH-UHFFFAOYSA-N 433.530 0.981 0 50 ICAA CC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1CCN(c2cc(C)nn2C)C1=O 1875260829 FUWONEZEOZEOAL-CVEARBPZSA-N 427.461 0.426 0 50 ICAA NC(=O)c1ccc(CC(=O)N2CC([C@@H]3CCCN(C(=O)c4ccnc5ncnn45)C3)C2)cc1 1875361330 RTLVQBUYNMIJGG-QGZVFWFLSA-N 447.499 0.777 0 50 ICAA Cn1cc(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccc3c(c2)CCC3)cc1C(N)=O 1875252628 DLAPSJJEMJLTGR-MJGOQNOKSA-N 439.468 0.614 0 50 ICAA Cn1cnc(S(=O)(=O)N=S2(=O)CCC3(CC2)C[C@H](NC(=O)[C@H]2C[C@@H]2F)CCO3)c1 2332238161 BFOVXXGRPDEPKD-ZMDSNBQZSA-N 448.542 0.763 0 50 ICAA O=C1NCCN(S(=O)(=O)c2ccccc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 9096633 KSPOKROCESQNSH-FQEVSTJZSA-N 442.541 0.915 0 50 ICAA CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@H]1O 207825743 DQFZFJHZGAOITN-YCDQRNBNSA-N 446.408 0.704 0 50 ICAA biogenic,in-vitro Cn1c(O)nnc1CCNC(=O)[C@@H]1CC(=O)N(c2nnc(Cc3ccccc3)s2)C1 1857737618 VRGJPWLAWSKSLG-CYBMUJFWSA-N 427.490 0.675 0 50 ICAA Cc1nn(C)c(C)c1S(=O)(=O)NCc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325886911 NPCVCWBFUXBBOB-INIZCTEOSA-N 445.501 0.276 0 50 ICAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@@H]2CNC(=O)C2)CCO3)CC1 299760013 TVJHEYMMCSOKBM-KRWDZBQOSA-N 430.505 0.818 0 50 ICAA COc1ccc(-c2cc(=O)oc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc23)cc1 1857525469 DQIVYFNWBDHNFD-YYDGMXKLSA-N 430.409 0.647 0 50 ICAA COc1ccc(C[C@@H](O)C(=O)NC2CC(NC(=O)[C@H](O)Cc3ccc(OC)cc3)C2)cc1 2325715876 VGICMJLMCNTSGR-ODMAOCJESA-N 442.512 0.974 0 50 ICAA CC(C)[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@H](CO)[C@@H](O)c1cccnc1 2325861523 SGDSUBSOSRJDTE-SQNIBIBYSA-N 425.482 0.734 0 50 ICAA O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCCN2CCOCC2)CC1 245256968 UYNZRICXTSUPRN-KESTWPANSA-N 430.549 0.787 0 50 ICAA CC[C@@H](OC)C(=O)N=S1(=O)CCC2(CC1)C[C@H](NC(=O)c1nnn(C)c1C)CCO2 2332238382 QABSLJBEMKDOEU-NJNALINJSA-N 441.554 0.985 0 50 ICAA CCn1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C(=O)NC)n1 2732785 UYXGDXGTFSEIOB-ZDUSSCGKSA-N 437.526 0.344 0 50 ICAA Cc1nocc1CC(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 2325825546 UQQMSABCFWFVMJ-UHFFFAOYSA-N 443.279 0.984 0 50 ICAA CCc1ccc(OC[C@H](O)Cn2c(SCC(N)=O)nc3c2c(=O)[nH]c(=O)n3C)cc1 2217296 YHYOYCWBKHGMQS-GFCCVEGCSA-N 433.490 0.003 0 50 ICAA O=C(NCCn1ncc2ccccc2c1=O)C(=O)NCCn1ncc2ccccc2c1=O 2325727102 PZZJGSFIEURKPB-UHFFFAOYSA-N 432.440 0.039 0 50 ICAA COc1cc2c(c(OC)c1OC)CN(C1=CC(=O)N([C@H]3CCC(=O)NC3=O)C1=O)CC2 2325900219 PJJVWDMQPNBXAQ-ZDUSSCGKSA-N 429.429 0.128 0 50 ICAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)C2=NN(C)C(=O)CC2)CCO3)CC1 20210075 ABDFDBOJQNQDAL-UHFFFAOYSA-N 427.505 0.680 0 50 ICAA COc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 261521455 OFUWGCQDMVDLIR-DSTKQXLTSA-N 446.408 0.353 0 50 ICAA biogenic Cn1cc(C(=O)COC(=O)[C@H]2C[C@H](O)CN2C(=O)c2ccc3c(c2)CCC3)cc1C(N)=O 1875252629 DLAPSJJEMJLTGR-PKOBYXMFSA-N 439.468 0.614 0 50 ICAA Nc1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 8585850 OVBPIULPVIDEAO-GFCCVEGCSA-N 441.404 0.368 0 50 ICAA biogenic,in-vitro O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N2C1)c1cccnc1Oc1ccc(Cl)cc1 14532510 LXKIHTCDCMBTRX-RCBQFDQVSA-N 430.848 0.717 0 50 ICAA O=C([C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O)N1CCN2[C@@H](CNS2(=O)=O)C1 1456178747 WRZFNGBVGNMWBP-NWDGAFQWSA-N 433.317 0.707 0 50 ICAA CCN1CCCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3Cl)CCO2)CC1=O 253430976 YXZHDBCSINENOP-OAHLLOKOSA-N 429.926 0.810 0 50 ICAA O=C(Cn1c(=O)oc2ccccc21)N1CC[C@@H](n2cc(CNC3CCNCC3)nn2)C1 1875315192 KVUAGNKCDQCXGP-QGZVFWFLSA-N 425.493 0.501 0 50 ICAA Cn1nnnc1[C@@H]1CN(C(=O)c2ccc3c(c2)nc(O)n3[C@H]2CC[C@H](O)CC2)CCO1 2100534893 YOKAKIXCBSCNTB-ZQIUZPCESA-N 427.465 0.955 0 50 ICAA