smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1129250 KGLDEAVWWFHGCK-UHFFFAOYSA-N 465.509 0.491 0 50 JCAA COC(=O)CN[C@@H]1c2ccccc2C(=O)N1CCN1C(=O)c2ccccc2[C@@H]1NCC(=O)OC 334162657 DTLLWGVXIUUDPJ-SZPZYZBQSA-N 466.494 0.821 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)Nc4cccc(C(=O)O)c4)c3C2=O)C(=O)N1 2325897246 RRKMBDDCXXVROD-OAHLLOKOSA-N 450.407 0.837 0 50 JCAA CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325899045 KUOQODRBCMEGDO-CJNGLKHVSA-N 492.554 0.735 0 50 JCAA Cn1c(N)c(-c2c(-c3ccc(C(F)(F)F)cc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O 12427777 DDJCFUKJCARAIO-UHFFFAOYSA-N 476.415 0.898 0 50 JCAA O=C(O)c1cncc(-n2cc(COCCOCCOCCNC(=O)c3cncc(F)c3)nn2)c1 1875324718 KQGKVYOQXKBQAA-UHFFFAOYSA-N 474.449 0.874 0 50 JCAA Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)c1 54313917 UHNONCSMUWQVEO-LJQANCHMSA-N 451.531 0.263 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC5(CCNCC5)CC4)cccc3C2=O)C(=O)N1 2325897441 XIMMPRSRQXCRRA-GOSISDBHSA-N 454.527 0.819 0 50 JCAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)[C@H]1CNC(=O)C1)CC2 14972780 ZOQZAQLLZKVTCC-CQSZACIVSA-N 459.524 0.839 0 50 JCAA COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 31155527 GCLAFEGUXXHIFT-IWLDQSELSA-N 462.407 0.059 0 50 JCAA biogenic,in-vitro C=CC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cc(S(C)(=O)=O)ccc3C)CC2)C1 2325889244 HITXNRRFLWGRGP-QGZVFWFLSA-N 483.612 0.656 0 50 JCAA O=C1CC[C@H](N2Cc3c(NCC(=O)N4C[C@@H]5C[C@H](C4)[C@@H]4CCCC(=O)N4C5)cccc3C2=O)C(=O)N1 2325897391 VTVJREIZSIIYBS-GQSCTRQFSA-N 493.564 0.719 0 50 JCAA CC(C)CCC(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3O[C@H](C)[C@H](N(C)C)[C@H](O)[C@H]3O)[C@@H](C)O2)c(O)n1 2332919371 ZMHNYZKOTDKPQH-FYGPWPBBSA-N 496.605 0.932 0 50 JCAA CCCCn1c(SCc2nc(N)nc(N3CCOCC3)n2)nc2c1c(=O)n(C)c(=O)n2C 8857066 HXWJCEZLMNFLAC-UHFFFAOYSA-N 461.552 0.130 0 50 JCAA C[C@@H]1CN2CCN1C(=O)c1cccn(c1=O)Cc1cn(nn1)CCOc1ccc(cc1)CC2=O 1704326523 ZNJRVAIWFHVOMJ-QGZVFWFLSA-N 462.510 0.796 0 50 JCAA CNC(=O)NC[C@H]1CCCCN1C(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 1875342575 YHAXDKQOGOUZNC-LJQANCHMSA-N 467.592 0.842 0 50 JCAA Cc1cc(C(=O)N2C[C@@]34CCCC[C@]3(CN(C(=O)Cn3nnnc3C)C4)C2)ncc1C(N)=O 1875360204 BBUOYTACTNFDBK-VXKWHMMOSA-N 452.519 0.329 0 50 JCAA COc1cccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c1 240744128 HUSXGRGTGWRJQT-NXNFSMPISA-N 453.444 0.730 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 242522373 IPTYNMRMHDIPRD-DABHTEOTSA-N 497.478 0.889 0 50 JCAA CCS(=O)(=O)NCc1cn([C@H]2C[C@H](C(=O)N3CCOc4ccccc4[C@H]3C(=O)O)C2)nn1 1875354065 PQRVNZBKRMKAFJ-YEWWUXTCSA-N 463.516 0.715 0 50 JCAA Cc1ccc2c(c1)C(=O)NCCN(Cc1cc(=O)n3[nH]cnc3n1)CCCC(=O)NCCO2 1857714313 YMMLLBITAZONIG-UHFFFAOYSA-N 453.503 0.247 0 50 JCAA COc1ccc([C@H](CC(=O)NCCS(N)(=O)=O)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585049 DNNOPYKUZJNJQC-ZDUSSCGKSA-N 470.500 0.606 0 50 JCAA biogenic CC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)=O)c(O)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 252444345 HFTVBIGGWJRPJC-PVIWCNJMSA-N 481.454 0.630 0 50 JCAA NC(=O)c1ccc(C(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)o1 2325896979 LOOBKFAKOYTANE-AWEZNQCLSA-N 481.465 0.402 0 50 JCAA O=C1CC[C@H](N2C(=O)c3ccc(C(=O)NC4CCN(Cc5ccncc5)CC4)cc3C2=O)C(=O)N1 2325897731 GESDMAUABUOYLH-FQEVSTJZSA-N 475.505 0.877 0 50 JCAA NC(=O)CCN(Cc1ccccc1)C(=O)COC(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCOCC1 1875359957 UUJORUWKFZOOSI-UXHICEINSA-N 457.527 0.875 0 50 JCAA Cc1ncc(CCC(=O)N2CCC[C@H]2[C@H]2CCN(C(=O)Cc3c(O)ncnc3O)C2)c(O)n1 1875360339 GAVYFECWPQWREZ-RDJZCZTQSA-N 456.503 0.707 0 50 JCAA O=C(COc1ccccc1)Nc1cnn(CC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)c1 14992838 BCKNPATXELVDKV-SFHVURJKSA-N 455.515 0.998 0 50 JCAA COCC(=O)N1C[C@@H]2CC(=O)NCCN(C)C(=O)c3cccc(OC)c3OCc3cn(nn3)[C@@H]2C1 952865865 UPPBIYWTYRCEPS-MAUKXSAKSA-N 486.529 0.104 0 50 JCAA CCN(c1cnn(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@H](CC(N)=O)C2)cc1 1875315388 SAFTUQDLLZWCOL-CQSZACIVSA-N 455.562 0.521 0 50 JCAA Cc1ccc2c(c1)C(=O)NCCN(CC(=O)Nc1cn(C)nc1C)CCCC(=O)NCCO2 1857711394 WYKHJNJJQJANRS-UHFFFAOYSA-N 456.547 0.996 0 50 JCAA O=C([C@H]1CCCO1)N1CCN(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 16317708 NOTJPFCNOIOTOL-GOSISDBHSA-N 468.601 0.728 0 50 JCAA COc1ccc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O 141951348 XCKMDTYMOHXUHG-OTVISBKVSA-N 476.390 0.151 0 50 JCAA COc1cc2c(cc1OC)N1C(=O)C[C@H](OCC(=O)O)[C@@H]3[C@H]4C[C@@]5(CCN5C(=O)C4=O)[C@@H]2[C@H]31 245380123 RXLPSBUAFKMRNI-OVJRIHQNSA-N 456.451 0.566 0 50 JCAA biogenic CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cn(CC)nc3C(=O)NC)C2)c(C)n1 2806989 HRSOPWGAVPAKMM-AWEZNQCLSA-N 451.553 0.827 0 50 JCAA COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O 13533398 WKUHPOMCLBLCOV-MIUGBVLSSA-N 462.407 0.059 0 50 JCAA biogenic,in-vitro NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20457899 VBWHXGKNMOJWQY-UHFFFAOYSA-N 470.598 0.842 0 50 JCAA CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1SCCN1C(C)=O 101019789 DIWNHLYTNUKILP-HVTWWXFQSA-N 491.515 0.198 0 50 JCAA Cc1cccc2nc([C@@H]3CN(C(=O)c4cccc(S(=O)(=O)N5CCNC(=O)C5)c4)CCO3)cn12 1875268367 UOUWNYGHQMXXRP-FQEVSTJZSA-N 483.550 0.977 0 50 JCAA CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC=O)C(=O)O 4544540 BSSXRCLBQLQBOD-ULQDDVLXSA-N 455.602 0.904 0 50 JCAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O 239433598 YCDLVTWRPTYDJW-RVDAZCDBSA-N 451.428 0.500 0 50 JCAA CCOC(=O)[C@]1(Cc2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)CCCO1 1875355251 DZKGNQOHNAPDAD-WZONZLPQSA-N 467.482 0.683 0 50 JCAA O=C1CC[C@@H](N2Cc3cc(-n4cc(C(=O)Nc5ccc6nccn6c5)nn4)ccc3C2=O)C(=O)N1 2325898659 RBQZUGNEFSZPFX-GOSISDBHSA-N 470.449 0.928 0 50 JCAA O=C1NC(=O)C2(CC(C(=O)NC[C@H]3C[C@H]4CC[C@H]3N(C(=O)c3cccc5[nH]ncc35)C4)C2)N1 1875360421 HQIADCMQCXDHFG-YGKHWXDZSA-N 450.499 0.908 0 50 JCAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O 253389154 HORJWQCSUYRYSU-XDFYOJDSSA-N 477.466 0.899 0 50 JCAA CC(=O)Nc1cc(C(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)ccc1O 2325878451 QBLZPUXHYCXOPH-AWEZNQCLSA-N 475.479 0.777 0 50 JCAA Cc1noc(C)c1CCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952866020 WSLBOACGLSFSHO-ICSRJNTNSA-N 481.513 0.829 0 50 JCAA COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCOCC1 19922697 PDFFPSHLUSCNEW-UHFFFAOYSA-N 463.556 0.913 0 50 JCAA CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 238809356 QMNWISYXSJWHRY-YLNUDOOFSA-N 784.981 0.724 0 50 JCAA biogenic,in-vitro CCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 253499836 PHTZWFITMNFQCB-GBCNUAAFSA-N 460.435 0.743 0 50 JCAA biogenic O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)C(=O)Nc4ccccn4)cc3C2=O)C(=O)N1 2325897861 KTZLDFBXUIAVHF-MRXNPFEDSA-N 463.450 0.170 0 50 JCAA COc1cc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1O 1857525308 DLAMVTNHYCYRIO-VIYGXFRKSA-N 470.427 0.863 0 50 JCAA O=C1NCCN(C(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)[C@H]1c1ccc(Br)cc1 2325829659 OZFIJADAOXBKDN-APWZRJJASA-N 479.375 0.629 0 50 JCAA CC(C)[C@@H]1NC(=O)c2cc(ccn2)NCCNC(=O)CN(C(=O)c2ccncc2)CCNC1=O 1857741678 YRTIGBIXZZXOSK-FQEVSTJZSA-N 467.530 0.031 0 50 JCAA O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 760123557 ZRICGEIIBWLTFF-RLWLMLJZSA-N 490.516 0.891 0 50 JCAA Cc1nc(O)cc(C(=O)N2Cc3ccccc3C[C@H]2CNC(=O)CC2CC(=O)NC(=O)C2)n1 1875358962 ORNPIGSXUHONGM-KRWDZBQOSA-N 451.483 0.617 0 50 JCAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1 5313269 KIFWVDMPJZQZQI-CYBMUJFWSA-N 483.356 0.922 0 50 JCAA O=C(OC[C@@H]1O[C@H](n2ccc(=O)n(C(=O)c3ccc(F)cc3)c2=O)[C@@H](O)[C@H]1O)c1ccc(F)cc1 140538279 GXAPNBFIANMTGM-WBKMXMRLSA-N 488.399 0.453 0 50 JCAA CC(=O)OC[C@H]1O[C@H](Oc2ccccc2C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1875390631 FAHIAWRPNJBFDP-IYWGDAJJSA-N 468.411 0.847 0 50 JCAA biogenic O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@]4(c5ncccn5)CCOC4)ccc3C2=O)C(=O)N1 2325897077 NWZSUAUUSULGQG-OPAMFIHVSA-N 450.455 0.675 0 50 JCAA O=C1CC[C@H](N2Cc3ccc(-n4cc(C(=O)N5CCC(c6cnc[nH]6)CC5)nn4)cc3C2=O)C(=O)N1 2325898678 SBNIUDVVUWPWIU-FQEVSTJZSA-N 488.508 0.771 0 50 JCAA O=C1CC[C@H](N2Cc3c(cccc3S(=O)(=O)NCCC(=O)OCc3ccccc3)C2=O)C(=O)N1 2325898945 GDJHCWDVXPPQBC-SFHVURJKSA-N 485.518 0.859 0 50 JCAA O=C(c1ccccc1)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 19908971 QMMXUEZMCIFFCN-QFIPXVFZSA-N 489.594 0.852 0 50 JCAA Cc1ncc(CCC(=O)N2CCC[C@H]2[C@@H]2CCN(C(=O)Cc3c(O)ncnc3O)C2)c(O)n1 1875360340 GAVYFECWPQWREZ-WBVHZDCISA-N 456.503 0.707 0 50 JCAA COCC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C2 2100534002 OXPWHPNDFYGARZ-YYDGMXKLSA-N 484.597 0.724 0 50 JCAA O=C(O)Cc1cccc(CNC(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325896942 KWSQCNUNJJHYLP-QGZVFWFLSA-N 478.461 0.443 0 50 JCAA O=C(CN1CCS(=O)(=O)CC1)N1CCC(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)CC1 1875352763 DDYOGXNZXPMTIP-UHFFFAOYSA-N 457.560 0.655 0 50 JCAA CCS(=O)(=O)N1CCC(C(=O)NCc2c3c(c(O)c4c2OCO4)C(=O)N(C)CC3)CC1 823413085 YBMVGNMHEWMPPL-UHFFFAOYSA-N 453.517 0.427 0 50 JCAA biogenic O=C(CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)NCc1ccc(C(=O)O)cc1 2325897436 XEQKMGJZHDVODI-MRXNPFEDSA-N 464.434 0.514 0 50 JCAA C[C@@H]1Cc2cc(C(=O)N[C@H]3CS(=O)(=O)C[C@@H]3N3CCCCC3)ccc2N1S(C)(=O)=O 228862747 PCRNXGCEDHVGKJ-LJHODMEESA-N 455.602 0.779 0 50 JCAA CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12 1775977548 VFQSFJCDOYJZGA-VJANTYMQSA-N 466.494 0.824 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 242495125 FVQYHIYFHAVCLA-NXNFSMPISA-N 451.428 0.534 0 50 JCAA biogenic CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245225732 JRUUVHXGXKCSTK-NXNFSMPISA-N 451.428 0.534 0 50 JCAA C[C@H]1CC[C@H](NC(=O)c2cccc(-n3cc(CN4CC(=O)CCC4=O)nn3)c2)CS1(=O)=O 2325871406 KMCNMDRMGRWUBR-HOCLYGCPSA-N 459.528 0.654 0 50 JCAA Cc1cc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]o1 2325898189 WJQCSCFLFJZHKA-OAHLLOKOSA-N 468.470 0.820 0 50 JCAA Cc1ccccc1C(=O)N1CCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1 4196956 BIKDPBBSPDQTKG-UHFFFAOYSA-N 453.547 0.816 0 50 JCAA CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc(C)cc(C)n2)CC1 9001555 QOBJWFDNRCPEKR-UHFFFAOYSA-N 458.592 0.775 0 50 JCAA CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2Cl)CC1 170624475 IKRSSLXTHZPMPE-CQSZACIVSA-N 462.938 0.279 0 50 JCAA COC(=O)c1ccc2ncc(C(=O)OC)c(Nc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4NC(C)=O)cc3)c2c1 238899545 GMADNNFOZUNTAR-YZCWTUELSA-N 555.540 0.874 0 50 JCAA C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12 253385015 QZJXOAXJLCTDBY-MYTQQIQMSA-N 464.316 0.729 0 50 JCAA CCN1CCN(C[C@H](O)COc2ccc(CN(C)CCN3CCOCC3)cc2OC)CC1 22919501 UBNVMPPQDHUAGD-QFIPXVFZSA-N 450.624 0.836 0 50 JCAA Cn1ccc(NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1=O 2325896169 SFYFNXXGBUWVBQ-QGZVFWFLSA-N 465.466 0.541 0 50 JCAA COc1cc2c(cc1OC)[C@]13CCN4C(=O)C(=O)[C@@H](C[C@H]41)[C@@H]1[C@@H](OCC(=O)O)CC(=O)N2[C@@H]13 244874896 XJFDJPYPGIYKFI-LGOVBTATSA-N 456.451 0.350 0 50 JCAA biogenic,in-vitro COC(=O)c1cn(CCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc2c(=O)[nH]nc1-2 263586927 ZTRMZKHRVYAWNH-KGLIPLIRSA-N 473.511 0.074 0 50 JCAA biogenic C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 239367336 AIIYVCOHRQKFGH-JTDSTZFVSA-N 451.545 0.005 0 50 JCAA CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2 2337944 OKCMBWZATVQQDE-UHFFFAOYSA-N 482.580 0.996 0 50 JCAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O 95595103 BSPZFJDYQHDZNR-OGNFBWPZSA-N 485.559 0.545 0 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1875360915 NMPMOUVDWYRNTJ-LSDHHAIUSA-N 454.491 0.232 0 50 JCAA CCC(=O)NCc1cn(C[C@@H]2CCCCN(C(=O)Cn3cc(Cl)c(O)nc3=O)C2)nn1 2325850956 LYLWKFRACAACHY-CYBMUJFWSA-N 451.915 0.549 0 50 JCAA CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 1529323 FBOZXECLQNJBKD-ZDUSSCGKSA-N 454.447 0.268 0 50 JCAA biogenic,fda COC(=O)Cc1c(O)oc2c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(=O)ccc-2c1C 334159260 KKEPIAMBAJLGMS-OAHLLOKOSA-N 464.540 0.779 0 50 JCAA O=C1N[C@H](CC(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)C(=O)Nc2ccccc21 888090807 VTRXIZRTHBEUDV-GOSISDBHSA-N 463.560 0.392 0 50 JCAA C[C@]1(O)CCCN(C(=O)c2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)CC1 2325898453 DCPKASUWGPBRHF-JPYJTQIMSA-N 466.498 0.405 0 50 JCAA O=C(CN1CCCC1=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 101204042 QCSBEUMVTTWGSE-GOSISDBHSA-N 469.351 0.113 0 50 JCAA COC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1 242614817 PIFACHFDUZOVPG-OUUKCGNVSA-N 481.454 0.508 0 50 JCAA CN1C(=O)CCCN(C(=O)c2cccn3cnnc23)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875240300 QABPIIGAFCFFLE-MRXNPFEDSA-N 478.557 0.835 0 50 JCAA Cn1c(C(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cccc1=O 2325896742 FNEADBWXHKDFQB-QGZVFWFLSA-N 479.493 0.409 0 50 JCAA C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H]([C@H](O)C(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@]3(O)C[C@H](O)[C@@H]1[C@]2(C)O 100096534 GNDFCKYSZIORHG-SRTPMQCSSA-N 477.642 0.943 0 50 JCAA COCCN1C(=O)c2ccc(C(=O)NS(=O)(=O)c3sc(OC)nc3C)cc2S1(=O)=O 1875355648 CTZSKZVLXMWQJV-UHFFFAOYSA-N 475.526 0.370 0 50 JCAA NC(=O)c1cnc(NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1 2325897090 OGQBWRGQVDQDGP-OAHLLOKOSA-N 465.470 0.281 0 50 JCAA NC(=O)c1ccccc1NCC(=O)N1CC2(CCC2)C[C@@H]1CNC(=O)C[C@H]1CC(=O)NC1=O 1875359644 LLLOBXQWZZQVSJ-LSDHHAIUSA-N 455.515 0.138 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)c2cccc(O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253475964 AXXCWWAHEDWVAB-PWIGDYEPSA-N 467.427 0.205 0 50 JCAA CN1CCNC(=O)C[C@H]2CN(C(=O)C3CCCC3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 952861465 ATODSIPQXNEEMF-FXAWDEMLSA-N 481.557 0.270 0 50 JCAA CCCNC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)cnn1C 2732794 BEDYKXHTFMGJDZ-AWEZNQCLSA-N 451.553 0.641 0 50 JCAA O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCCOCCOCC1 22018895 RBPSTEBUVIISFL-UHFFFAOYSA-N 478.542 0.988 0 50 JCAA O=C(NC[C@@H]1C[C@H]2CC[C@H]1N(C(=O)c1ccc3nn[nH]c3n1)C2)[C@H]1CCc2nnc(O)n2C1 1875359592 KEEVJLRSEGZTAB-LMOYCYGVSA-N 451.491 0.270 0 50 JCAA CC1(C)CC(C(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)=NO1 2325896644 CCXSNCSXIANJNM-MRXNPFEDSA-N 469.498 0.951 0 50 JCAA CCOC(=O)C1CCN(Cc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CC1 1875355147 BFRMYFRAFCBXLI-FQEVSTJZSA-N 480.525 0.803 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)N4CC(N5CCC(F)(F)CC5)C4)c3C2=O)C(=O)N1 2325897010 MFSHSSKHXRDRGO-MRXNPFEDSA-N 489.479 0.442 0 50 JCAA CCn1cc(S(=O)(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)c(C)n1 2732190 WGIPSTBMRDCNRU-UHFFFAOYSA-N 454.574 0.908 0 50 JCAA COc1ccc([C@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC 31394776 SXHOGLPTLQBGDO-JRWJBMQWSA-N 464.467 0.307 0 50 JCAA biogenic,in-vitro O=C1CC[C@@H](N2Cc3c(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897534 YRCYFRAGDXATQN-ZWKOTPCHSA-N 465.462 0.639 0 50 JCAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)(c2ccccc2F)C1=O 12213380 BMMSQZUQTFLKQR-BVZFJXPGSA-N 489.544 0.956 0 50 JCAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1C(=O)OC(C)C 20294923 LLXYXUGIMWSHFL-AWEZNQCLSA-N 466.560 0.982 0 50 JCAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CN)C[C@@H]1NC2=O 1704322821 PUXHEQQTNRQBQM-PXNSSMCTSA-N 454.483 0.051 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCCC5(CCNCC5)C4)cccc3C2=O)C(=O)N1 2325897121 OZKIBJFLBLNEPT-GOSISDBHSA-N 454.527 0.819 0 50 JCAA COc1ccc(Cc2nn3c(=O)/c(=C4/C(=O)N(C(C)=O)c5ccccc54)sc3nc2=O)cc1OC 2258643 RHDGKYNNZNIXCZ-VXPUYCOJSA-N 490.497 0.930 0 50 JCAA Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCN1CCOCC1 4003578 KIZCUAVZCFCWAP-UHFFFAOYSA-N 487.992 0.731 0 50 JCAA COc1cc(C(=O)N2CCOCC2)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239328998 KAGLYCBCVFCTRB-CAIUVPPLSA-N 567.544 0.630 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)N=c4nc5ccccn5[nH]4)cc3C2=O)C(=O)N1 2325895766 JDKHKTAXGMCODC-MRXNPFEDSA-N 475.465 0.307 0 50 JCAA CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 6920406 FBOZXECLQNJBKD-CYBMUJFWSA-N 454.447 0.268 0 50 JCAA biogenic,in-man Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 245254870 CXJXLWWLDGPBJE-NCXUSEDFSA-N 499.655 0.888 0 50 JCAA CC(=O)NCCc1cn(CC(C)(C)CNC(=O)[C@@H]2[C@H](C)C=C[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)nn1 2325851182 RGXOWALZRWMAFR-NMLACTOBSA-N 472.590 0.931 0 50 JCAA CCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2OC(=O)CCC)c(=O)[nH]1 13515952 SWTMOFFYOXKQNN-KRQFVHPKSA-N 485.390 0.983 0 50 JCAA in-vitro Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 239433348 XOBSYPQOVFJWKI-CKRXIKOQSA-N 484.332 0.780 0 50 JCAA COc1ccc2cc1OCCN(C(=O)CO)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1704316603 WYTUXHLWAYLXMJ-OAQYLSRUSA-N 473.530 0.029 0 50 JCAA COc1ccc([C@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2c(O)nc3ccccn3c2=O)cc1 2049511880 CBRIFOZZLOJIQW-SFHVURJKSA-N 491.504 0.645 0 50 JCAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cn(CC)nc3C(=O)NC)C2)c(C)n1 2806988 HRSOPWGAVPAKMM-CQSZACIVSA-N 451.553 0.827 0 50 JCAA CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC=O)C(=O)O 4544544 BSSXRCLBQLQBOD-YESZJQIVSA-N 455.602 0.904 0 50 JCAA CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4cn(C)nc4C)CC3)C2)c(C)n1 20614035 IUUKJGGICTTZOS-IBGZPJMESA-N 477.635 0.998 0 50 JCAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)CCn1ccc(O)nc1=O 1857714013 HSRWOFKMEFRQDE-JKSUJKDBSA-N 487.488 0.166 0 50 JCAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4ccc(N5CCOCC5)nc4)cc3C2=O)C(=O)N1 2325887260 ZRMYOMSEGCKURZ-IBGZPJMESA-N 463.494 0.609 0 50 JCAA O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 230166111 MXHLALFGTGHKRZ-MSOLQXFVSA-N 455.602 0.419 0 50 JCAA COC(=O)c1cc(=NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)[nH]n1C 2325776712 OWJHJVRNAKBODJ-UHFFFAOYSA-N 452.489 0.487 0 50 JCAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)COc2ccccc2)[C@H]1OC(C)=O 1857666265 BFUYLRIOHMDZBJ-YYDGMXKLSA-N 482.438 0.692 0 50 JCAA COc1ccc([C@@H](CC(=O)NCCS(=O)(=O)N(C)C)c2c(O)nc3ccccn3c2=O)cc1 2049511875 BSUVIDYKZHDIQG-QGZVFWFLSA-N 474.539 0.938 0 50 JCAA CC(C)[C@H](NC(=O)[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(C)C)C(=O)O 229926119 KITUNTLZXUHISK-DKVGGIFUSA-N 472.535 0.749 0 50 JCAA Cc1ccc(C(=O)N[C@@](C)(Cn2cccn2)C(=O)O)c(-n2cc(CCCS(N)(=O)=O)nn2)c1 1875354238 RWJUBGDMLPXMEI-FQEVSTJZSA-N 475.531 0.267 0 50 JCAA CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@@H]23)[C@H]14 253488166 YOTUXHIWBVZAJQ-NBMCRENFSA-N 467.603 0.271 0 50 JCAA COCc1nc(C(=O)N[C@@H](CC(=O)O)Cc2cn(CC3(S(C)(=O)=O)CCCCC3)nn2)co1 1875356093 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334161503 ZXRARLHLTDZJSY-KYHREEPGSA-N 467.427 0.420 0 50 JCAA O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)[C@H]1CCc2nnc(O)n2C1)c1cccnc1F 1875389743 ZZBGQYSOJILFNI-GJZGRUSLSA-N 458.494 0.908 0 50 JCAA C[C@H]1C[C@@H](C)C[C@]2(C1)NC(=O)N(CC(=O)NS(=O)(=O)c1cccc(C(=O)N(C)C)c1)C2=O 2325820443 WJTNEPZIRMPEMY-GFENJXEQSA-N 464.544 0.940 0 50 JCAA CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325895592 DQIMQMYAAZWKSU-OAHLLOKOSA-N 477.520 0.652 0 50 JCAA O=C1CC[C@@H](N2Cc3c(NCC(=O)N4C[C@@H]5C[C@H](C4)[C@@H]4CCCC(=O)N4C5)cccc3C2=O)C(=O)N1 2325897392 VTVJREIZSIIYBS-LXDRIQHSSA-N 493.564 0.719 0 50 JCAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)[C@H]1CCc2nnc(O)n2C1)c1cccnc1F 1875389745 ZZBGQYSOJILFNI-LSDHHAIUSA-N 458.494 0.908 0 50 JCAA O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 8637092 BAIAFWNWTHLWBX-LKZJFHPWSA-N 458.419 0.410 0 50 JCAA biogenic CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1 100686485 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CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)C(=O)OCC 4692492 YDRXZHNIJDBGHW-UHFFFAOYSA-N 476.475 0.584 0 50 JCAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)C2)cc1 241644688 PSSITKVFEDZALA-MSOLQXFVSA-N 485.628 0.427 0 50 JCAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)c4ncnn5cccc45)c3C2=O)C(=O)N1 2325896719 DZNJHDDZEKYITM-KRWDZBQOSA-N 489.492 0.753 0 50 JCAA O=C(O)CCC1CCN(C(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325897345 UXVJOAKRPFBZTP-INIZCTEOSA-N 470.482 0.603 0 50 JCAA COCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 13614673 DOYFXHYTECIOPY-IBGZPJMESA-N 467.569 0.513 0 50 JCAA CCOC(=S)S[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 25662937 DBVNLYWRONGHEH-OLMNGRFOSA-N 451.519 0.697 0 50 JCAA O=C(N[C@@H]1c2ccccc2C[C@H]1NC(=O)[C@H]1CCc2nnnn2C1)c1ccc2c(c1)C(=O)NC2 1875358880 MJXLCAILGGOFDS-LDQXTDLNSA-N 457.494 0.691 0 50 JCAA O=C(CN1CCO[C@@H](c2noc(C3CC3)n2)C1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 750080586 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O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)N4CCN(c5ccccc5F)CC4)c3C2=O)C(=O)N1 2325897225 RINGVTAYVBSEMK-IBGZPJMESA-N 493.495 0.988 0 50 JCAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253389153 HORJWQCSUYRYSU-FZJHOXDWSA-N 477.466 0.899 0 50 JCAA O=C1CN(C(=O)c2ccc(CNS(=O)(=O)c3cc4c(c(C(=O)O)c3)OCCO4)cc2)CCN1 919727334 QIHCPQPCKAHFOO-UHFFFAOYSA-N 475.479 0.207 0 50 JCAA COCC(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1704321137 DSLYZKKIILGMAH-RXVVDRJESA-N 469.494 0.738 0 50 JCAA Cc1nc(C)c(CC(=O)NC[C@@H]2CC3(CCC3)CN2C(=O)CC[C@@H]2NC(=O)NC2=O)c(O)n1 1875360077 YIOPJNOBJBGVLW-HOCLYGCPSA-N 458.519 0.217 0 50 JCAA O=C(CNC(=O)c1cccs1)N[C@@H]1CC(=O)N(C2CN(C(=O)CSCc3cscn3)C2)C1 1875322117 IXYAKEZNUBBSNW-CYBMUJFWSA-N 493.636 0.796 0 50 JCAA CN(Cc1cnn(C)c1)C(=O)c1cn(-c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 2325898640 PGBQPSRLVWQLSG-GOSISDBHSA-N 462.470 0.034 0 50 JCAA C[C@](O)(Cn1ccccc1=O)C(=O)N1CCOC[C@H]1Cc1cn(C[C@H]2COc3ccccc3O2)nn1 1875358235 NWDQNXYHQNIHOD-RNHFSVANSA-N 495.536 0.501 0 50 JCAA COCCNC(=O)c1c(NC(=O)CN(C)[C@H]2CCN(S(C)(=O)=O)C2)sc2c1CCCC2 2325877037 HTFXZZWERHJTQZ-AWEZNQCLSA-N 472.633 0.907 0 50 JCAA COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1 216008471 XFOSGMNMSACGGK-IRXDYDNUSA-N 495.537 0.154 0 50 JCAA CC(C)C[C@H]1NC(=O)CN(C(=O)CO)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533139 BRAXVROXMVEHHR-HXUWFJFHSA-N 471.558 0.801 0 50 JCAA CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1 2325886697 FLXVJBQKNJPARH-IBGZPJMESA-N 484.534 0.628 0 50 JCAA CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 5358238 CSPDZWLXUHYKRC-INIZCTEOSA-N 474.562 0.636 0 50 JCAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n(C)c1=O 6150624 BXSUOFKUAAYKEI-UHFFFAOYSA-N 474.543 0.637 0 50 JCAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCN(CCO)CC1 19643062 LUAHTBBUQDXOCO-DEOSSOPVSA-N 454.502 0.944 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N[C@@H](Cc4ccncc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897209 RBUJYBLCORYLHY-DLBZAZTESA-N 466.450 0.034 0 50 JCAA O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 247885930 WZVVSBNEMAWMNF-CVEARBPZSA-N 461.631 0.480 0 50 JCAA NC(=O)C1(O)CCN(C(=O)c2ccccc2Cn2cc(C[C@@H](O)c3ccccn3)nn2)CC1 1875314920 ACLCNEIZPFOZKP-HXUWFJFHSA-N 450.499 0.450 0 50 JCAA CS(=O)(=O)c1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cn1 2325886604 BWJQRULHMZUFHZ-MRXNPFEDSA-N 471.495 0.568 0 50 JCAA NC(=O)c1cn(CC(=O)N2CCC[C@@H](c3cn([C@H]4CCc5c(F)cccc54)nn3)C2)c(=O)nc1O 2325851884 LTVNZFKRRQJLCV-YJYMSZOUSA-N 481.488 0.720 0 50 JCAA CN(C)S(=O)(=O)N1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2356162911 SVDADHHXRAMBJI-WCAVRKLYSA-N 475.615 0.731 0 50 JCAA CCOc1ccc(N2C(=O)CN(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 1875265451 YRYXOAYQUHAJOF-RTWAWAEBSA-N 493.607 0.790 0 50 JCAA COC(=O)[C@@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@H](N)CCCCNC(=O)OCc1ccccc1 96028229 XFOSGMNMSACGGK-IAGOWNOFSA-N 495.537 0.154 0 50 JCAA CC(=O)NCCc1cn(CC(C)(C)CNC(=O)[C@@H]2[C@H](C)C=C[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)nn1 2325851183 RGXOWALZRWMAFR-XLNTUCKNSA-N 472.590 0.931 0 50 JCAA O=C1CC[C@H](N2Cc3c(NCC(=O)N4CC(O)(c5ccc(F)cc5)C4)cccc3C2=O)C(=O)N1 2325897203 QXIGNOAJIFYUMM-IBGZPJMESA-N 466.469 0.729 0 50 JCAA CCc1n[nH]c(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)s1 2325897954 NWPIHSAQFSECMR-AWEZNQCLSA-N 499.553 0.937 0 50 JCAA CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN 83253926 UMJVFHNJPJVDSB-UHFFFAOYSA-N 497.626 0.810 0 50 JCAA in-vitro CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325897380 VMROUSFQGXKZMV-QGZVFWFLSA-N 477.520 0.652 0 50 JCAA Cc1cccc(NC(=O)NC[C@@H]2CCN(C(=O)C[C@@H]3Cn4cnc(C(N)=O)c4NC3=O)C2)c1 2325872492 ACBZFVQHZRMBEJ-LSDHHAIUSA-N 453.503 0.919 0 50 JCAA O=C1C[C@H](NC[C@@H]2CCCO2)C(=O)N1c1ccc(N2C(=O)C[C@@H](NC[C@@H]3CCCO3)C2=O)cc1 8412359 KYPHOZMXVGYCBW-LWYYNNOASA-N 470.526 0.488 0 50 JCAA COc1cccc([C@@]2(CC(=O)N(C)[C@@H]3CS(=O)(=O)C[C@H]3O)CC(=O)N(C3CCCC3)C2=O)c1 14880453 ALVUZWAGTNSRPB-DNVFCKCGSA-N 478.567 0.641 0 50 JCAA CCOC(=O)[C@@]1(Cc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CCCO1 1875356313 TUUOXIGQJGOQNH-MBSDFSHPSA-N 467.482 0.683 0 50 JCAA COc1cc(Cl)c(CN2CCc3nnc(CNC(=O)[C@@H]4CCC(=O)N4)n3CC2)cc1OC 20598996 RPARGAIZRAYNHI-HNNXBMFYSA-N 462.938 0.902 0 50 JCAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCN)C[C@@H]1NC2=O 1704336626 ZSNOZUVKCBDLPW-RXVVDRJESA-N 468.510 0.441 0 50 JCAA C[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(N)=O)s2)[C@H](C(F)(F)F)C1)N1C(=O)CCC1=O 1875321955 CGBJLEPSOMHLIT-OPRDCNLKSA-N 460.434 0.504 0 50 JCAA CNC(=S)N(Cc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 2965200 ZMISTFLNPNKUKV-KRWDZBQOSA-N 462.553 0.981 0 50 JCAA Cc1oc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c(C)c3cc2c1C 252694876 REKDCECWDGZDOW-YHELAOLJSA-N 477.510 0.210 0 50 JCAA biogenic O=C1CC[C@H](N2Cc3cc(-n4cc(CCN5CCCC6(C5)OCCO6)nn4)ccc3C2=O)C(=O)N1 1875355371 IBUSGODNONCPDW-FQEVSTJZSA-N 480.525 0.410 0 50 JCAA O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 238901818 MXHLALFGTGHKRZ-ROUUACIJSA-N 455.602 0.419 0 50 JCAA COc1ccc(S(=O)(=O)N(C)[C@H]2CCN3CCO[C@H]2C3)c(NS(=O)(=O)C(F)F)c1 1463757220 SEFBPPQUYONYJV-KBPBESRZSA-N 455.505 0.753 0 50 JCAA COc1nc(C(=O)N2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CC2)c2ccccc24)nn1C 1940196331 CPNMLZXKRVNUSW-XOVJRCOKSA-N 493.568 0.512 0 50 JCAA CC(C)C[C@H](NC(=O)/C=C/c1ccco1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O 4544651 ZLFQNOJSYZSINX-PVJKAEHXSA-N 476.530 0.520 0 50 JCAA in-vitro Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1 65362236 VAHIOXJJPOONJO-UHFFFAOYSA-N 487.630 0.750 0 50 JCAA CN1C(=O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)N=C(c2ccccc2)c2cc(Cl)ccc21 31439417 KFYGTOURBGCWNQ-VGDDQXJSSA-N 476.869 0.389 0 50 JCAA in-vitro C[C@H]1CN2CCN1C(=O)c1cccn(c1=O)Cc1cn(nn1)CCOc1ccc(cc1)CC2=O 1704326522 ZNJRVAIWFHVOMJ-KRWDZBQOSA-N 462.510 0.796 0 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LXOFBAWIZBRPLG-HXUWFJFHSA-N 480.525 0.803 0 50 JCAA Cc1nc(COc2ccc(-c3nc([C@@H](C)CN(C)C(=O)Cn4nnc(=N)[nH]4)no3)cc2)no1 1875359058 SGRRYIPQKOKOEH-NSHDSACASA-N 454.451 0.668 0 50 JCAA O=C(c1ccc(-n2cnnn2)cc1)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 299762346 VHCDIZKYWJWWPK-UHFFFAOYSA-N 463.542 0.807 0 50 JCAA CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cnn(Cc2cn(-c3cnccc3C(=O)O)nn2)c1 1875355381 INNGURGHTZLPHI-SFHVURJKSA-N 454.491 0.772 0 50 JCAA CCc1ccccc1NC(=O)Cn1ncnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C 679519 QPBSZFVTDUJOSG-UHFFFAOYSA-N 454.516 0.915 0 50 JCAA biogenic Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCN(CCO)CC3)CC2)cc1 245255482 IQRMPRZISAJJTB-MXVIHJGJSA-N 480.631 0.332 0 50 JCAA NC(=O)CN(Cc1cn(-c2cncc(C(=O)O)c2)nn1)C1CCN(C(=O)c2cncc(F)c2)CC1 1875324494 ATMCGFLHCXUGDI-UHFFFAOYSA-N 482.476 0.487 0 50 JCAA COc1ccc([C@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c2c(O)nc3ccccn3c2=O)cc1 2049511983 JYHITGUFHCVMCO-YESZJQIVSA-N 473.507 0.205 0 50 JCAA COc1cc2nc(CN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]3O)nc(N3CCCCC3)c2cc1OC 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CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1775984673 DAWHFJMVWWCEIH-SKFMWMRISA-N 472.446 0.930 0 50 JCAA biogenic COC[C@H]1CCCN1S(=O)(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1 1857710718 LVWSYTCCNFOZEA-MRXNPFEDSA-N 488.994 0.626 0 50 JCAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Br)c(C)nn3C)[C@H]2SC1 20602283 FRYPXUYNMCAXKZ-MEBBXXQBSA-N 473.305 0.406 0 50 JCAA CCOc1ccc(N2C(=O)CN(CCc3ccc(S(N)(=O)=O)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 1875265452 YRYXOAYQUHAJOF-SFTDATJTSA-N 493.607 0.790 0 50 JCAA CC(=O)NCCc1cn(CC(C)(C)CNC(=O)[C@H]2[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]3C=C[C@H]2C)nn1 2325851181 RGXOWALZRWMAFR-HUYLIWGRSA-N 472.590 0.931 0 50 JCAA O=C1CC[C@H](N2Cc3c(OCC(=O)N[C@H](C(=O)O)c4ccccc4)cccc3C2=O)C(=O)N1 2325896925 KPGMEIKWWHTXOT-JXFKEZNVSA-N 451.435 0.769 0 50 JCAA C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O 238757156 FHSVEVZRJJWBAP-UFTFMSQISA-N 494.537 0.854 0 50 JCAA biogenic,in-vitro O=C(CN1C(=O)CCC1=O)NC1(c2ccccc2)CN(C(=O)c2ccc3c(O)nncc3c2)C1 1875360983 OMUUVNUEWXFIOD-UHFFFAOYSA-N 459.462 0.952 0 50 JCAA O=C(CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)NCc1ccc2c(c1)CCNC2 2325901099 UAMFQCVODVHCAH-IBGZPJMESA-N 475.505 0.462 0 50 JCAA CC(C)(C)OC(=O)CNCc1cn(-c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875356224 LAQJRTIFZICURF-QGZVFWFLSA-N 454.487 0.460 0 50 JCAA COCCNC(=O)c1c(NC(=O)CN(C)[C@@H]2CCN(S(C)(=O)=O)C2)sc2c1CCCC2 2325877038 HTFXZZWERHJTQZ-CQSZACIVSA-N 472.633 0.907 0 50 JCAA C[C@@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CCN2CCOCC2)C1=O 20454608 NVMNQVDDTQNIPZ-DEOSSOPVSA-N 472.542 0.839 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 239433997 YWHNVIHLNZLULL-QFCZJPRCSA-N 467.427 0.420 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)c4cncc5nc[nH]c45)c3C2=O)C(=O)N1 2325897554 ZDQGVIPTCWPMCM-QGZVFWFLSA-N 489.492 0.981 0 50 JCAA COc1ccc(CCN2C(=O)[C@@H](CC(=O)NCc3ccc(S(N)(=O)=O)cc3)N=C2O)cc1 252572443 ZIPWOVGXBLNJOH-GOSISDBHSA-N 460.512 0.716 0 50 JCAA COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(S(=O)(=O)CC(C)C)C[C@@H]1NC2=O 952857165 IGZKHSMDNCEXBM-PXNSSMCTSA-N 479.559 0.664 0 50 JCAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(Br)c(C)nn3C)[C@H]2SC1 20602281 FRYPXUYNMCAXKZ-ZUZCIYMTSA-N 473.305 0.406 0 50 JCAA COC(=O)c1ccc2ncc(C(=O)OC)c(Nc3cccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4NC(C)=O)c3)c2c1 238900478 ISDCJFKNRUKWKH-YZBDWMSVSA-N 555.540 0.874 0 50 JCAA C[C@@H](N)c1nocc1C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 2325825308 LWESBKCETOFVQV-SSDOTTSWSA-N 458.294 0.766 0 50 JCAA C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O 13829365 ZJGUOEYCABTFNH-DSYKOEDSSA-N 475.184 0.428 0 50 JCAA in-vivo CN1CCNC(=O)C[C@@H]2CN(Cc3ccccc3)C[C@@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 1616068520 LFUDBHZVNHIRDH-KNQAVFIVSA-N 475.553 0.753 0 50 JCAA O=C(OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 9209368 JARFLQGNRAJUDJ-FFGOWVMKSA-N 452.419 0.878 0 50 JCAA O=C([C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCOCC1 15221868 JBLUEYZZUBKOCL-HXUWFJFHSA-N 479.580 0.609 0 50 JCAA CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857795404 VXYDWKUAOQVOOL-VIYGXFRKSA-N 468.411 0.667 0 50 JCAA C[C@H]1CC(C)(C)CN1C(=O)c1cncnc1N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 1875360723 HTWKXRZUBRJYQV-IRXDYDNUSA-N 478.619 0.163 0 50 JCAA CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(-n3c(=O)n4n(c3=O)CCC4)cc1)OCO2 12364703 FVMSENRMSZXDKE-UHFFFAOYSA-N 458.452 0.937 0 50 JCAA Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c(C)c3cc12 252695005 SYTMAZQVOJFWGI-YHELAOLJSA-N 477.510 0.291 0 50 JCAA biogenic COCCn1cc(CN=c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)[nH]2)c(O)nc1=O 1875353173 MKHGEXFQTQTCQT-UHFFFAOYSA-N 461.523 0.476 0 50 JCAA Cc1cc(=NC(=O)C2CCN(C(=O)[C@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)CC2)[nH]o1 1875362494 HOWBAGKMJRVNFB-PKOBYXMFSA-N 458.490 0.926 0 50 JCAA O[C@H](COc1ccc2c(c1)OCO2)CN1CCN(C[C@H](O)COc2ccc3c(c2)OCO3)CC1 22497057 CCYPMRONAITMHR-ROUUACIJSA-N 474.510 0.941 0 50 JCAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCCN1CCOCC1 245257361 YTFSXQJSRVJEIE-UFYCRDLUSA-N 480.631 0.724 0 50 JCAA C=CC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3cc(S(C)(=O)=O)ccc3C)CC2)C1 2325889243 HITXNRRFLWGRGP-KRWDZBQOSA-N 483.612 0.656 0 50 JCAA Cc1ccccc1OC[C@H](O)Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C 1833189 ZEVVDQUUGVZHMS-QGZVFWFLSA-N 467.530 0.881 0 50 JCAA Cc1ccc(S(=O)(=O)C[C@@H](C)N2CCOCC2)c(S(=O)(=O)C[C@H](C)N2CCOCC2)c1 19868876 BUGJLXGPMABGLC-MOPGFXCFSA-N 474.645 0.984 0 50 JCAA O=C1NCCCc2oc(C(=O)N3CC[C@H]([C@H]4CCCN4C(=O)CN4C(=O)CCC4=O)C3)cc21 1875361586 WDAPPVPCQFHSPM-GOEBONIOSA-N 456.499 0.558 0 50 JCAA C[C@@H]1CC=C2SC[C@@H](NC(=O)c3coc(n3)C[C@H](O)C[C@H](O)C=CC=CCNC2=O)C(=O)O1 2332925146 UXWOXTQWVMFRSE-KCYZZUKISA-N 477.539 0.622 0 50 JCAA CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2c1c(=O)n(C)c(=O)n2C 780282 DKEGLNNQRSERFN-UHFFFAOYSA-N 483.554 0.982 0 50 JCAA biogenic COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cnn3ccn(C)c13)CCCNC2=O 1857707351 PCPGMFJVJMJLHB-UHFFFAOYSA-N 454.487 0.452 0 50 JCAA CCS(=O)(=O)NCc1cn([C@H]2C[C@H](C(=O)N3CCOc4ccccc4[C@@H]3C(=O)O)C2)nn1 1875354064 PQRVNZBKRMKAFJ-DDUZABMNSA-N 463.516 0.715 0 50 JCAA Cn1nncc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325897606 AKXNBZSPLVWSKN-AWEZNQCLSA-N 468.474 0.230 0 50 JCAA CC(C)[C@H](NC(=O)[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(C)C)C(=O)O 13151391 KITUNTLZXUHISK-URVWCJJISA-N 472.535 0.749 0 50 JCAA biogenic C[C@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1Cl 170624467 BCUAHMOWMWGXBP-ONGXEEELSA-N 458.302 0.963 0 50 JCAA CCOCn1nnc(C(=O)N2CCN(C(=O)[C@@H](O)Cc3ccccc3Cl)C[C@@H]2C)c1N 2325829048 ZCHHMFASSBIWBL-BBRMVZONSA-N 450.927 0.784 0 50 JCAA Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 20103231 CAIYWJUPQKLKKF-FQEVSTJZSA-N 450.543 0.868 0 50 JCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)Cn1cnc3ccccc3c1=O)CCCNC2=O 1857705919 APXHOHGFMSGJFX-UHFFFAOYSA-N 493.520 0.562 0 50 JCAA Cc1nnnn1-c1ccc(F)c(NC(=O)CN2C(=O)N[C@](C)(c3cccc(C(N)=O)c3)C2=O)c1 2325842820 JICPGKCEHVRXFJ-OAQYLSRUSA-N 466.433 0.614 0 50 JCAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)[C@H]1CNC(=O)C1)CC2 15001305 UYGJLBXWSGIMHM-MRXNPFEDSA-N 471.485 0.916 0 50 JCAA COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1 245225717 HJXMUXWOPDHTQS-YMQHIKHWSA-N 453.444 0.730 0 50 JCAA CCOc1ccc(N2C(=O)CN(CCc3ccc(S(N)(=O)=O)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 1875265449 YRYXOAYQUHAJOF-LEWJYISDSA-N 493.607 0.790 0 50 JCAA CCn1ccc(C(=O)N[C@H](CC(=O)O)Cc2cn(-c3cccc(S(C)(=O)=O)c3)nn2)cc1=O 1875355297 GLHCSRJEUJBZAB-HNNXBMFYSA-N 473.511 0.668 0 50 JCAA COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)c(I)c1 2881828 SBZSKJFHOIMBMM-NSHDSACASA-N 491.307 0.678 0 50 JCAA Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1 4846117 QXOPTIPQEVJERB-JQWIXIFHSA-N 463.516 0.987 0 50 JCAA investigational COC(=O)c1ccc2ncc(C(=O)OC)c(Nc3cccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4NC(C)=O)c3)c2c1 238900304 ISDCJFKNRUKWKH-REKFYBERSA-N 555.540 0.874 0 50 JCAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)C1 239433639 YGFMXFYTRUFGAI-INMHGKMJSA-N 472.585 0.813 0 50 JCAA C[C@@H]1Cc2cc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3N3CCCCC3)ccc2N1S(C)(=O)=O 241588383 PCRNXGCEDHVGKJ-LSBZLQRGSA-N 455.602 0.779 0 50 JCAA O=C(NCCc1nncn1C1CC1)c1ccc(-n2cc([C@](O)(C(=O)O)C(F)(F)F)nn2)cn1 1875353904 KIRJZGTUGLTUSB-KRWDZBQOSA-N 466.380 0.396 0 50 JCAA CCn1ccc(CNC(=O)c2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)n1 2325898706 WCAYRDYRKXVOID-GOSISDBHSA-N 462.470 0.175 0 50 JCAA CC(C)[C@@H]1NC(=O)c2cc(ccn2)NCCNC(=O)CN(C(=O)c2ccccn2)CCNC1=O 1857741044 ZSAIEQWUSZODHP-FQEVSTJZSA-N 467.530 0.031 0 50 JCAA OC[C@H]1O[C@@H](Oc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O 2038949744 QBGZOERJUNHHSQ-ZADIZFFCSA-N 472.450 0.399 0 50 JCAA biogenic O=C(CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)NCc1ccc2c(c1)CCNC2 2325901100 UAMFQCVODVHCAH-LJQANCHMSA-N 475.505 0.462 0 50 JCAA CC(C)[C@@H]1NC(=O)c2cc(ccn2)NCCNC(=O)CN(C(=O)c2cccnc2)CCNC1=O 1857741429 SFQFNJHCUCOUHI-FQEVSTJZSA-N 467.530 0.031 0 50 JCAA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 22053924 UMWCZUCRFYVVAW-CVEARBPZSA-N 488.501 0.531 0 50 JCAA in-vitro O=C(OC[C@@H]1O[C@H](n2ccc(=O)n(C(=O)c3ccc(F)cc3)c2=O)[C@H](O)[C@H]1O)c1ccc(F)cc1 245239895 GXAPNBFIANMTGM-ROPHOZQPSA-N 488.399 0.453 0 50 JCAA CC1(C)[C@H]2CC[C@@]34C[C@H](CC[C@H]3[C@@]2(C)CC[C@H]1O)[C@@](O)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C4 257461718 KCTSUIMXVGYXPH-WORJFBFESA-N 484.630 0.938 0 50 JCAA biogenic Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1 13732630 AJIWERQHPCCTMT-IBGZPJMESA-N 451.531 0.263 0 50 JCAA Cc1cccc(NC(=O)NC[C@H]2CCN(C(=O)C[C@H]3Cn4cnc(C(N)=O)c4NC3=O)C2)c1 2325872489 ACBZFVQHZRMBEJ-CABCVRRESA-N 453.503 0.919 0 50 JCAA CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnc(C)s2)CC1 9243289 RNRRJTIFXAUMPC-UHFFFAOYSA-N 450.594 0.528 0 50 JCAA COc1nccc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325897624 AWUVYWBWTSQJSI-HNNXBMFYSA-N 495.496 0.322 0 50 JCAA O=C1CC[C@H](N2Cc3ccc(CN=c4ccc5nnc(C(F)(F)F)n5[nH]4)cc3C2=O)C(=O)N1 2325897852 KPOZFWIOLXKOSA-ZDUSSCGKSA-N 459.388 0.938 0 50 JCAA C[C@H]1NC(=O)CCC[C@H]2[C@@H]3C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC1=O)CN(S(C)(=O)=O)C3 2100534029 QCGZUFPZZVHODQ-VLQCVTHLSA-N 490.626 0.511 0 50 JCAA CC[C@]1(c2ccc(NC(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)cc2)CCC(=O)NC1=O 2325899244 WXKRFKPSQYYLRH-HXUWFJFHSA-N 461.500 0.115 0 50 JCAA O=C1CC[C@H](N2Cc3cc(-n4cc(C(=O)Nc5ccc6nccn6c5)nn4)ccc3C2=O)C(=O)N1 2325898660 RBQZUGNEFSZPFX-SFHVURJKSA-N 470.449 0.928 0 50 JCAA O=C1CC[C@H](N2Cc3c(cccc3-c3cccc(S(=O)(=O)N4CCNCC4)c3)C2=O)C(=O)N1 1875355621 BGIMXOCSYBIRNB-FQEVSTJZSA-N 468.535 0.709 0 50 JCAA COc1cc(-c2nnn(CC(=O)Nc3nn(-c4ccccc4)nc3C(N)=O)n2)cc(OC)c1OC 12418843 WEBDILZPUCHWHK-UHFFFAOYSA-N 479.457 0.684 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)Nc4ccc5c(c4)CNCCO5)cccc3C2=O)C(=O)N1 2325896613 BGLUTPCRUGFRTC-GOSISDBHSA-N 464.478 0.947 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)N[C@H](C(=O)O)c4ccccc4)c3C2=O)C(=O)N1 2325897505 YHAORXICFSIDGA-BEFAXECRSA-N 464.434 0.442 0 50 JCAA COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1O 257604600 WKUHPOMCLBLCOV-TXZRGUEPSA-N 462.407 0.059 0 50 JCAA endogenous,in-man COC(=O)Cc1c(O)oc2c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(=O)ccc-2c1C 334159259 KKEPIAMBAJLGMS-HNNXBMFYSA-N 464.540 0.779 0 50 JCAA CSCc1noc(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)n1 952857904 XUGXERHWUAXGDI-HOCLYGCPSA-N 472.531 0.511 0 50 JCAA C[C@@H]1C[C@@H](C)CC2(C1)NC(=O)N(CC(=O)NS(=O)(=O)c1cccc(C(=O)N(C)C)c1)C2=O 2325820445 WJTNEPZIRMPEMY-ZIAGYGMSSA-N 464.544 0.940 0 50 JCAA CCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccccc1 6552756 FVODFVAKUOYTKU-VQTJNVASSA-N 463.512 0.834 0 50 JCAA NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@H](c1cn(CC(=O)O)nn1)C1CCOCC1 1875357089 ZNLURWZBPCHIEW-KXBFYZLASA-N 492.920 0.274 0 50 JCAA OC[C@@H]1O[C@@H](Oc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O 253499866 QBGZOERJUNHHSQ-LKZJFHPWSA-N 472.450 0.399 0 50 JCAA biogenic NS(=O)(=O)CCNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O 2049513414 QVTHYYYBNHBBAB-CYBMUJFWSA-N 460.468 0.056 0 50 JCAA CS(=O)(=O)c1ccc(=NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]c1 2325896377 XHWKLORYIPLOJT-QGZVFWFLSA-N 470.507 0.353 0 50 JCAA CCc1cccc(OC[C@H](O)Cn2c(N3CCN(CC)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 170624493 CECZEEPXHPORTJ-GOSISDBHSA-N 470.574 0.578 0 50 JCAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)C(=O)Nc4ccc(F)cc4)cc3C2=O)C(=O)N1 2325897989 OUIIFLYJSKSVOH-SFHVURJKSA-N 480.452 0.914 0 50 JCAA Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1 100693008 ONFDRZSKVCCVMK-GOSISDBHSA-N 481.412 0.796 0 50 JCAA C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)C1CCN(c2ccc3nnnn3n2)CC1 477320791 RPQOGONWVYLNLV-OAHLLOKOSA-N 477.529 0.958 0 50 JCAA Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCn3cc(Br)cn3)C2)cnn1C 2732847 UMXFMMZKJSEOEP-CYBMUJFWSA-N 459.370 0.905 0 50 JCAA COC(=O)CC[C@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)OC 65748375 WWYZIXUUERDREV-HNNXBMFYSA-N 455.471 0.843 0 50 JCAA in-vitro CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239433998 YWHNVIHLNZLULL-TWHPPBISSA-N 467.427 0.420 0 50 JCAA C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C2=O 241316858 LVNRJBUITCBVTP-CKNLXJGOSA-N 457.549 0.312 0 50 JCAA C[C@@H]1CC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[C@H]1C[N+](=O)[O-] 252444498 NSNKEKJVNXJPNA-PVAVHDDUSA-N 481.527 0.799 0 50 JCAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(C(=O)Cc2ccc3c(c2)OCO3)CCCNC1=O 1704316385 ODSCXPXQGUYQGI-OPAMFIHVSA-N 474.558 0.732 0 50 JCAA COc1ccc([C@@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2c(O)nc3ccccn3c2=O)cc1 2049511877 CBRIFOZZLOJIQW-GOSISDBHSA-N 491.504 0.645 0 50 JCAA CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCO 83253923 RBRDLMWBCQQRIQ-UHFFFAOYSA-N 498.610 0.843 0 50 JCAA in-vitro O=C(CCCCC(=O)NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239578953 DCEPGRKDTMIODL-IQAXHZPKSA-N 466.494 0.223 0 50 JCAA COC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)cc1 242614816 PIFACHFDUZOVPG-JXDTVZCFSA-N 481.454 0.508 0 50 JCAA O=C1CCCN(C(=O)c2ccc(Cn3cnnn3)cc2)CCCNC(=O)c2ncccc2OCCN1 1857706894 AOSYMTJJTLYZBQ-UHFFFAOYSA-N 492.540 0.668 0 50 JCAA COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@]23CCC=CCC[C@@]12[C@@H](C(=O)OC)C(=O)[C@H]3C(=O)OC 247869297 YXRHIFWDGQBKJK-ZYUKBXTGSA-N 450.440 0.412 0 50 JCAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)[C@H]1CCn2c(O)nnc2C1)c1cc2ncccn2n1 1875361703 ZBYBOWWCCSZELH-GJZGRUSLSA-N 450.503 0.790 0 50 JCAA O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)NCc3ccc(-n4cncn4)cc3)C2=O)C(=O)N1 2325899097 NUVBQOLBRVZZBX-GOSISDBHSA-N 480.506 0.507 0 50 JCAA C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)C(=O)NC1CC1 785346187 FLKMSMJBWGFKOB-AWEZNQCLSA-N 464.544 0.737 0 50 JCAA COC[C@]1(CNC(=O)COc2cccc(Cl)c2)CCCN1C(=O)C[C@H]1CC(=O)NC1=O 1875359878 SCXCLSSPYWJGDI-SPLOXXLWSA-N 451.907 0.895 0 50 JCAA O=C([C@@H]1CCCO1)N1CCN(C(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 16317707 NOTJPFCNOIOTOL-SFHVURJKSA-N 468.601 0.728 0 50 JCAA CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@@]3([C@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 238809595 XFSBVAOIAHNAPC-UTFIXKTPSA-N 645.746 0.648 0 50 JCAA CCn1cc(S(=O)(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1C(=O)O 2325897263 SMBMFUFDJWNUGW-HNNXBMFYSA-N 460.468 0.768 0 50 JCAA CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2C 20168567 RPENMWDHLXCOAS-UHFFFAOYSA-N 454.439 0.990 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC[C@]5(CCCCN5)C4)cccc3C2=O)C(=O)N1 2325897549 ZCROYIAIOKMAQF-HOYKHHGWSA-N 454.527 0.961 0 50 JCAA CN1CCN(S(=O)(=O)c2cccc(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)c2)CC1 919993832 FQBOGNJIBVSTDW-DEOSSOPVSA-N 497.577 0.955 0 50 JCAA NC(=O)C1(CNC(=O)[C@H]2CCCc3ncccc32)CN(C(=O)CNC(=O)c2cccs2)C1 1875334378 LQWBRRFEWRDENX-HNNXBMFYSA-N 455.540 0.423 0 50 JCAA Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1 13690901 BYMZSZXOCMYJIP-HXUWFJFHSA-N 450.543 0.868 0 50 JCAA O=C1CCN(CCNS(=O)(=O)Cc2ccon2)C(=O)N1C[C@@H]1CC(=O)N(c2ccccc2)C1 1875322278 OECOLFIGLPSHAI-MRXNPFEDSA-N 475.527 0.801 0 50 JCAA COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC 2436633 BHQNBLWPPGPUNG-GOSISDBHSA-N 472.376 0.250 0 50 JCAA COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O 4098747 CNOURESJATUGPN-UDEBZQQRSA-N 462.407 0.059 0 50 JCAA biogenic,in-vitro COc1cccc([C@@]2(CC(=O)N(C)[C@H]3CS(=O)(=O)C[C@@H]3O)CC(=O)N(C3CCCC3)C2=O)c1 208786332 ALVUZWAGTNSRPB-SFYKDHMMSA-N 478.567 0.641 0 50 JCAA CC1(C)CC(C(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)=NO1 2325896643 CCXSNCSXIANJNM-INIZCTEOSA-N 469.498 0.951 0 50 JCAA C[C@H]1[C@@H]2C[C@@H](C)C3=C[C@@](C)([C@@H](O)CO)CC[C@H]3[C@@]2(C)CC[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100735710 OJRJAOXVGPMJAP-ZTRMGUCMSA-N 484.630 0.960 0 50 JCAA COC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245242101 ZEFPWGPRJNASSL-BFUACXKISA-N 482.438 0.935 0 50 JCAA biogenic O=C(NCCN1Cc2ccccc2OCC1=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1154701002 YABLXTLLGIYWHR-ICSRJNTNSA-N 455.486 0.867 0 50 JCAA CN(C)C(=O)C[C@@]1(O)CCCN(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 1875341888 MUOGUYGROTZYTB-QFIPXVFZSA-N 482.603 0.363 0 50 JCAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)N[C@H](C(=O)O)c4ccccc4)c3C2=O)C(=O)N1 2325897506 YHAORXICFSIDGA-KXBFYZLASA-N 464.434 0.442 0 50 JCAA C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12 110787144 RNIADBXQDMCFEN-JLWLAANBSA-N 476.869 0.059 0 50 JCAA O=C1CC[C@H](N2C(=O)c3ccc(C(=O)NCc4nncn4-c4ccccc4)cc3C2=O)C(=O)N1 2325897892 LVNHCBPDNNXOQG-KRWDZBQOSA-N 458.434 0.599 0 50 JCAA O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O)c1ccccc1 16029848 FZFFWKZFQMIXKC-OJAHFUOMSA-N 452.419 0.878 0 50 JCAA biogenic COc1cc2c(cc1OC)N1C(=O)C[C@H](OCC(=O)O)[C@@H]3[C@H]4C[C@@]5(CCN5C(=O)C4=O)[C@H]2[C@H]31 245380125 RXLPSBUAFKMRNI-QTJYQMPNSA-N 456.451 0.566 0 50 JCAA biogenic CC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)=O)c(O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 252444342 HFTVBIGGWJRPJC-CDJZJNNCSA-N 481.454 0.630 0 50 JCAA COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(Cc3cc(=O)c(OC)co3)C[C@@H]1NC2=O 952855900 OTTBUPCOLITAOS-AVRDEDQJSA-N 497.508 0.841 0 50 JCAA CCOC(=O)[C@@]1(Cc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CCCO1 1875356312 TUUOXIGQJGOQNH-JPYJTQIMSA-N 467.482 0.683 0 50 JCAA C[C@@]1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O 1321289957 QGDVTSKJWWKJRQ-DEOSSOPVSA-N 459.462 0.995 0 50 JCAA CN1CCN(c2ccc(NC(=O)COCC(=O)Nc3ccc(N4CCN(C)CC4)cn3)nc2)CC1 2325721740 AHPDFHUJYQJHCK-UHFFFAOYSA-N 482.589 0.574 0 50 JCAA CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)C23CC4CC(CC(C4)C2)C3)CC1 4042952 XZHDXSCYMYRUDM-UHFFFAOYSA-N 454.575 0.971 0 50 JCAA biogenic O=C(Cn1cnnn1)Nc1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 109846483 PUULEPCTYFIWOR-UHFFFAOYSA-N 467.461 0.957 0 50 JCAA Cc1cc(C(=O)NC[C@@H](NC(=O)[C@@H]2CS(=O)(=O)CC(=O)N2)C2CCCC2)cc(N)c1Cl 2325843773 PCWPACVZJITJHN-CVEARBPZSA-N 470.979 0.549 0 50 JCAA C[C@@H]1CC[C@@H](NC(=O)c2cccc(-n3cc(CN4CC(=O)CCC4=O)nn3)c2)CS1(=O)=O 2325871404 KMCNMDRMGRWUBR-GDBMZVCRSA-N 459.528 0.654 0 50 JCAA CN1CCN(C[C@H]2C[C@@H](C(=O)NCCN3CCOCC3)CN(CCc3ccccc3)C2)CC1 23352470 UQUXIJAWXFKRDB-JWQCQUIFSA-N 457.663 0.863 0 50 JCAA COC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 242687322 UFGDRADYRWUNPD-QXQWVWGKSA-N 481.454 0.508 0 50 JCAA COCC(=O)N1CCCNC(=O)[C@@H](C)NC(=O)c2ccc(C)cc2OCCCn2cc(nn2)C1 1704328667 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COCCCN1C(=O)C[C@](CC(=O)N2CCN(CC(=O)N(C)C)CC2)(c2ccccc2OC)C1=O 14991160 CALXKULXNJXRKY-RUZDIDTESA-N 488.585 0.351 0 50 JCAA O=C(O)C[C@H](Cc1cn(CCO)nn1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 1875355547 MQNAAPLCHSTZEV-PKOBYXMFSA-N 467.482 0.633 0 50 JCAA CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12 1775977528 VFQSFJCDOYJZGA-CADBVGFASA-N 466.494 0.824 0 50 JCAA CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C 5356512 BMSLXFPDWCWGAS-KRWDZBQOSA-N 458.563 0.936 0 50 JCAA COc1cccc([C@]2(CC(=O)N(C)[C@@H]3CS(=O)(=O)C[C@H]3O)CC(=O)N(C3CCCC3)C2=O)c1 14880455 ALVUZWAGTNSRPB-PWHSHALESA-N 478.567 0.641 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)Cc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 244678523 IFFBJMVVZVNCMK-KHSAKVFQSA-N 465.455 0.428 0 50 JCAA CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCNC(=O)[C@H]2CCCN2C1=O 1772706087 VBUWWKYRHHUWQT-MBPVOVBZSA-N 487.601 0.092 0 50 JCAA O=C(NC[C@@H]1CN(C(=O)c2cccn3nnnc23)Cc2ccccc21)[C@H]1CCc2nnnn2C1 1875360004 WDOOKJBLYLSAMU-JKSUJKDBSA-N 458.486 0.229 0 50 JCAA NS(=O)(=O)CCC1(C(=O)N[C@@H]2C=CCN(C(=O)[C@@H]3Cc4cc(F)ccc4O3)C2)CCC1 2325828000 WEDZMQCLVQQAQV-AEFFLSMTSA-N 451.520 0.861 0 50 JCAA O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 247947214 RIVXGERMMQWJBU-WMZOPIPTSA-N 476.020 0.824 0 50 JCAA C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 3918453 JUZNIMUFDBIJCM-ANEDZVCMSA-N 475.523 0.941 0 50 JCAA fda COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)[C@@H]1CNC(=O)C1)CC2 15001301 UYGJLBXWSGIMHM-INIZCTEOSA-N 471.485 0.916 0 50 JCAA C[C@@H]1CC=C2SC[C@@H](NC(=O)c3coc(n3)C[C@H](O)C[C@@H](O)C=CC=CCNC2=O)C(=O)O1 2332925145 UXWOXTQWVMFRSE-JYYAWHABSA-N 477.539 0.622 0 50 JCAA C[C@@H]1CCN(C(=O)C(=O)N2CC[C@@H](C)[C@@H](NC(=O)C(F)(F)F)C2)C[C@@H]1NC(=O)C(F)(F)F 2325816831 ASOKKLLDPRPHPI-WYUUTHIRSA-N 474.402 0.817 0 50 JCAA COC(=O)c1ccc2ncc(C(=O)OC)c(Nc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4NC(C)=O)cc3)c2c1 238899468 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CCOC(=O)c1nocc1[C@@H]1[C@H](C(=O)OCC)ON2O[C@@H](C(=O)OC)C[C@]12C(=O)OCC 8955686 SBTBNFZVHDLLHC-VQTVZGMASA-N 456.404 0.293 0 50 JCAA CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@@H]12 11616915 PHMPSHIUYYLXKR-FWUAKHQDSA-N 459.411 0.029 0 50 JCAA biogenic COc1cc2nc(CN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]3O)nc(N3CCCC3)c2cc1OC 11973040 FTTCKZSQRPIKPK-SJORKVTESA-N 466.560 0.199 0 50 JCAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 48546993 YCDLVTWRPTYDJW-FKAKKMJLSA-N 451.428 0.500 0 50 JCAA C[C@@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1Cl 170624464 BCUAHMOWMWGXBP-MWLCHTKSSA-N 458.302 0.963 0 50 JCAA NS(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 170621910 ZOTYKOPTFDSSQL-RQXXJAGISA-N 452.492 0.765 0 50 JCAA NCC(=O)N1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772713037 ADCBVAZCWYPQFN-GOTSBHOMSA-N 494.548 0.831 0 50 JCAA O=C(N[C@@H]1CC[C@H]2CCN(C(=O)c3noc4c3COCC4)[C@H]1C2)[C@H]1CCn2c(O)nnc2C1 1875359843 RFLMLRHFYFTUAK-UGQVUOCMSA-N 456.503 0.806 0 50 JCAA COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)cc1 906498427 DAQCJCHMFHFJSK-JOCHJYFZSA-N 488.522 0.828 0 50 JCAA CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@H]2CN(C(=O)c3ccccc3)C[C@H]2CC1=O 1616094935 UMBGPKLVMAJZBS-NQIIRXRSSA-N 489.536 0.393 0 50 JCAA CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857524993 PCBZIIGBXBDLBK-VIYGXFRKSA-N 452.412 0.961 0 50 JCAA O=C1CC[C@@H](N2Cc3c(NCC(=O)N4CC(O)(c5ccc(F)cc5)C4)cccc3C2=O)C(=O)N1 2325897204 QXIGNOAJIFYUMM-LJQANCHMSA-N 466.469 0.729 0 50 JCAA Cc1ccc(C2=NN([C@@H]3CCS(=O)(=O)C3)c3nc4c(c(=O)n(C)c(=O)n4C)n3[C@H]2C)cc1 12447660 DJANWOMSPOFJHK-DZGCQCFKSA-N 456.528 0.715 0 50 JCAA COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@]23CCCCCC[C@@]12[C@@H](C(=O)OC)C(=O)[C@H]3C(=O)OC 257356317 HHVCGOPVHNIJMK-ZYUKBXTGSA-N 452.456 0.636 0 50 JCAA O=C1NCCCN(C(=O)CCn2cnnn2)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875241607 CFWGZDCFXNIBLX-RGZWJVDOSA-N 478.557 0.138 0 50 JCAA CCOCn1nnc(C(=O)N2CCN(C(=O)[C@@H](O)Cc3ccccc3Cl)C[C@H]2C)c1N 2325829049 ZCHHMFASSBIWBL-CJNGLKHVSA-N 450.927 0.784 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897532 YRCYFRAGDXATQN-QZTJIDSGSA-N 465.462 0.639 0 50 JCAA O=C(CN1C(=O)c2ccccc2C1=O)NCCCCCNC(=O)CN1C(=O)c2ccccc2C1=O 19912804 FDBSCRYFPUCJCD-UHFFFAOYSA-N 476.489 0.982 0 50 JCAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Br)c(C)nn3C)[C@@H]2SC1 20602282 FRYPXUYNMCAXKZ-BMIGLBTASA-N 473.305 0.406 0 50 JCAA CC(=O)N[C@H]1CC[C@H](C(=O)NS(=O)(=O)c2cc(C(=O)NCc3nnn(C)n3)c(C)s2)CC1 1875324507 BDZRZTTUVPSHNK-JOCQHMNTSA-N 483.576 0.010 0 50 JCAA O=C(NC[C@@H]1C[C@H]2CC[C@H]1N(C(=O)c1ccc3nn[nH]c3n1)C2)[C@@H]1CCc2nnc(O)n2C1 1875359593 KEEVJLRSEGZTAB-NFFDBFGFSA-N 451.491 0.270 0 50 JCAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 252431047 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O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)N=c4cc[nH]cc4)c3C2=O)C(=O)N1 2325897723 GCIVEMVMTHEEQF-KRWDZBQOSA-N 464.482 0.919 0 50 JCAA O=C(CN1CCN(c2nc3cncnc3[nH]2)CC1)NC(=O)Nc1ccc2c(c1)OCCCO2 1875351724 GIWBFBPUURSNHZ-UHFFFAOYSA-N 452.475 0.985 0 50 JCAA CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccccc1 6552755 FVODFVAKUOYTKU-WOJBJXKFSA-N 463.512 0.834 0 50 JCAA CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 248160796 LCLREYHODNLDHK-YQQAZPJKSA-N 460.574 0.567 0 50 JCAA Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 59224388 YOVVNQKCSKSHKT-HNNXBMFYSA-N 498.613 0.901 0 50 JCAA investigational C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 247943297 HDJCUHTXLWMGAP-OGCDSPNFSA-N 488.544 0.880 0 50 JCAA Cc1[nH]nc(C(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)c1Cl 952867212 KHSXMHCXZYOYSZ-ZFWWWQNUSA-N 472.893 0.590 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)c4ncnn5cccc45)c3C2=O)C(=O)N1 2325896720 DZNJHDDZEKYITM-QGZVFWFLSA-N 489.492 0.753 0 50 JCAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)c4cnn(CC(F)F)c4)ccc3C2=O)C(=O)N1 2325896746 FSNPEUYHTVNIJA-CQSZACIVSA-N 453.427 0.710 0 50 JCAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCS(=O)(=O)C1 245256954 UONDVTWVTBCMGU-BRWVUGGUSA-N 471.601 0.191 0 50 JCAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 1775984671 DAWHFJMVWWCEIH-FFYZIMEISA-N 472.446 0.930 0 50 JCAA biogenic O=C(NC[C@H]1CN(C(=O)c2cccn3nnnc23)Cc2ccccc21)[C@H]1CCc2nnnn2C1 1875360002 WDOOKJBLYLSAMU-HOTGVXAUSA-N 458.486 0.229 0 50 JCAA COc1ccccc1NC(=O)CSc1nnc(NC(=O)CSc2nnc3n(N)cnn23)s1 2956477 QAICDKRJIIPWKY-UHFFFAOYSA-N 492.572 0.961 0 50 JCAA Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2nc3ccccc3[nH]2)n(C)c1=O 8642847 JHGSMJRFHAIRPI-UHFFFAOYSA-N 482.570 0.804 0 50 JCAA COc1ccc([C@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2c(O)n3ccccc3nc2=O)cc1 1776111885 VZCZPMZTIWEDTL-SFHVURJKSA-N 491.504 0.645 0 50 JCAA CC(C)N1[C@@H]2OC(C3O[C@@H]4[C@@H](O3)N(C(C)C)S(=O)(=O)N4C(C)C)O[C@H]2N(C(C)C)S1(=O)=O 239439018 ZIEDAKIIJRZKNM-KLHDSHLOSA-N 498.624 0.395 0 50 JCAA C[C@@H]1[C@H](C(=O)N2CCN([C@H]3CCCN(C(=O)c4cnc(N(C)C)cn4)C3)C(=O)C2)CCN1C 1776003124 AUOUWDCNFXGAHL-FGTMMUONSA-N 457.579 0.158 0 50 JCAA NC(=O)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)c1ccc(Br)cc1 1875257687 HEQNGFUBIBOCBE-QGZVFWFLSA-N 495.355 0.526 0 50 JCAA O=C(OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 9209366 JARFLQGNRAJUDJ-NBYUQASBSA-N 452.419 0.878 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 239296821 DLKRIXVLJJCBNV-IYWGDAJJSA-N 451.428 0.500 0 50 JCAA CN1CCN(c2ncccc2CNC(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)CC1 743411817 YFAMMIHCGZCCAK-UHFFFAOYSA-N 485.976 0.678 0 50 JCAA COCCOCCOCCS(=O)(=O)CCOCCOCCOCCC(=O)OC(C)(C)C 575432186 NIESCEHPGVJPBT-UHFFFAOYSA-N 472.597 0.862 0 50 JCAA CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O 8952141 SMHWZPBUCYICGN-NEWSRXKRSA-N 489.573 0.425 0 50 JCAA biogenic Cn1cc(C(=O)NCCOCCOCCOCCn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1 1875327378 WYYUZJUNXRKWET-UHFFFAOYSA-N 473.490 0.252 0 50 JCAA Cn1ncc(N)c1C(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325896910 KDFTWTSBEAPIHV-OAHLLOKOSA-N 467.486 0.026 0 50 JCAA CN(C)CCCC[C@@H]1NC(=O)CCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O 952856345 ZJCSNWACTDLLCV-LEWJYISDSA-N 469.590 0.632 0 50 JCAA CS(=O)(=O)c1ccc(-n2cc([C@H]3COCCN3C(=O)Cn3nnc4c3CCCC4)nn2)cc1 1875337869 HTNBWTFQCBCIEB-HXUWFJFHSA-N 471.543 0.741 0 50 JCAA COCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCOC)ccc1-2 2284346 RRPOKZHYOQTDND-UHFFFAOYSA-N 454.526 0.747 0 50 JCAA Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)cc1 2809262 YWHQELRSGDSEPQ-UHFFFAOYSA-N 454.574 0.734 0 50 JCAA Cc1cc(C)c(C(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)c(O)n1 952855827 FDVNHXXKYSHOAV-WMZOPIPTSA-N 479.497 0.623 0 50 JCAA Cc1nn(C)cc1CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)CC1 20045878 AJEPBLBEQIGKQT-SFHVURJKSA-N 463.608 0.516 0 50 JCAA CS(=O)(=O)N1CCN(Cc2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)CC1 253413851 VVVUKADZSPGRCR-SJORKVTESA-N 490.582 0.204 0 50 JCAA biogenic O=C(NC[C@H]1CC2(CCC2)CN1C(=O)[C@H]1CCn2c(O)nnc2C1)c1cc2ncccn2n1 1875361705 ZBYBOWWCCSZELH-LSDHHAIUSA-N 450.503 0.790 0 50 JCAA COc1cc(OC)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 253530843 QUFQJZKVDGOCSA-CZIXKKEKSA-N 460.435 0.656 0 50 JCAA biogenic CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nncn1-c1ccc(C)cc1 497520854 ILWNVMGVDYYOPB-HNNXBMFYSA-N 451.574 0.820 0 50 JCAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCC[C@@]5(CCCCN5)C4)cccc3C2=O)C(=O)N1 2325897552 ZCROYIAIOKMAQF-UUOWRZLLSA-N 454.527 0.961 0 50 JCAA CNC(=S)N(Cc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 100578208 ZMISTFLNPNKUKV-QGZVFWFLSA-N 462.553 0.981 0 50 JCAA C[C@@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(N)=O)s2)[C@H](C(F)(F)F)C1)N1C(=O)CCC1=O 1875321954 CGBJLEPSOMHLIT-IVZWLZJFSA-N 460.434 0.504 0 50 JCAA NC(=O)[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)c1ccc(Br)cc1 1875257686 HEQNGFUBIBOCBE-KRWDZBQOSA-N 495.355 0.526 0 50 JCAA COc1ccc2c(c1)OCCNC(=O)CN(S(=O)(=O)c1cnoc1C)CCCNC2=O 1857706271 NTQHNOWVMLPEQC-UHFFFAOYSA-N 452.489 0.311 0 50 JCAA CCOC(=O)[C@@]1(Cc2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)CCCO1 1875355250 DZKGNQOHNAPDAD-MBSDFSHPSA-N 467.482 0.683 0 50 JCAA COCc1nn(C)cc1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 2325827661 MLHDLKJTAKBZSI-IRXDYDNUSA-N 475.571 0.587 0 50 JCAA CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O 15657766 DXWGBJJLEDQBKS-LDBVRRDLSA-N 474.418 0.621 0 50 JCAA biogenic,in-vitro CN(CC(=O)N1CCN(C(=O)Cc2ccc(Cl)s2)CC1)C(=O)[C@H]1CCN(C)S1(=O)=O 1875321933 BHRUNDOAPHFLMS-CQSZACIVSA-N 477.008 0.107 0 50 JCAA c1ccc(CCN2CN(CN3CN(CCc4ccccc4)Cn4nnnc43)c3nnnn3C2)cc1 19873752 NUOODAVJGOAXPO-UHFFFAOYSA-N 472.561 0.877 0 50 JCAA O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 760123550 ZRICGEIIBWLTFF-HFZDXXHNSA-N 490.516 0.891 0 50 JCAA COc1cc(O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1O 1857525307 DLAMVTNHYCYRIO-TXVWBRJLSA-N 470.427 0.863 0 50 JCAA CCCCN(C(=O)CN1CCN2C(=O)N(C)C(=O)[C@H]2C1)c1c(O)nc(=O)n(Cc2ccccc2)c1N 2325879233 NFKJLYSZYCIPOW-QGZVFWFLSA-N 497.556 0.291 0 50 JCAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 252431048 ZQASUGILJBJTHI-KZNAEPCWSA-N 485.628 0.499 0 50 JCAA CC(C)Cc1nc(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)no1 952856418 DRRASFGXYOQMMF-WMZOPIPTSA-N 468.518 0.847 0 50 JCAA Cc1nc2n(n1)CC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)CNCC(=O)N[C@H]2Cc1ccccc1 1704318851 SKGKRZSOTNDHLL-AYOQOUSVSA-N 455.563 0.235 0 50 JCAA CCOC(=O)C1CCN(Cc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CC1 1875355148 BFRMYFRAFCBXLI-HXUWFJFHSA-N 480.525 0.803 0 50 JCAA O=C1CC[C@H](N2Cc3c(NCC(=O)N4CCN(C(=O)c5ccccc5)CC4)cccc3C2=O)C(=O)N1 2325897031 MROWCMCOUDCMPS-NRFANRHFSA-N 489.532 0.844 0 50 JCAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(S(C)(=O)=O)CCCNC(=O)[C@@H](C)NC2=O 1704337735 DCQUYQGSEMYCEJ-MRXNPFEDSA-N 478.575 0.455 0 50 JCAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O 95595101 BSPZFJDYQHDZNR-BOSXTWCSSA-N 485.559 0.545 0 50 JCAA in-vitro CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O 96299623 CUCNCZLNASXRTC-UHFFFAOYSA-N 489.562 0.743 0 50 JCAA O=C1N[C@H]2CN(C(=O)c3scc4c3OCCO4)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952862011 FBVBFMFHUCNQLY-HOCLYGCPSA-N 498.521 0.738 0 50 JCAA CC(=O)N1CCCC(=O)N(CC(C)C)CC(=O)N(C)[C@H]2CCc3c(c(nn3C)C(=O)NCC1)C2 1857725725 JTKIXCAOWHHEHQ-SFHVURJKSA-N 474.606 0.593 0 50 JCAA O=C1NCCCc2oc(C(=O)N3CC[C@@H]([C@@H]4CCCN4C(=O)CN4C(=O)CCC4=O)C3)cc21 1875361588 WDAPPVPCQFHSPM-ZBFHGGJFSA-N 456.499 0.558 0 50 JCAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCC5(CCNCC5)CC4)cccc3C2=O)C(=O)N1 2325897442 XIMMPRSRQXCRRA-SFHVURJKSA-N 454.527 0.819 0 50 JCAA COCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O 96503343 HVDSDOIAPZITDA-UHFFFAOYSA-N 456.529 0.240 0 50 JCAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl 170624482 HPJXLJXNAAWMRU-GFCCVEGCSA-N 469.329 0.580 0 50 JCAA O=C1CC[C@H](N2Cc3ccc(CNS(=O)(=O)c4cnn(C5CCC5)c4)cc3C2=O)C(=O)N1 2325887257 ZOORZARRVLYLJY-SFHVURJKSA-N 457.512 0.848 0 50 JCAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)(c2ccccc2F)C1=O 12213377 BMMSQZUQTFLKQR-IQGLISFBSA-N 489.544 0.956 0 50 JCAA C[C@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1Cl 170624465 BCUAHMOWMWGXBP-GXSJLCMTSA-N 458.302 0.963 0 50 JCAA NC(=O)CCN(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CCOCC1 1875359959 UUJORUWKFZOOSI-WOJBJXKFSA-N 457.527 0.875 0 50 JCAA O=C1CC[C@H](N2Cc3cc(NS(=O)(=O)c4cnn(CC(F)F)c4)ccc3C2=O)C(=O)N1 2325896745 FSNPEUYHTVNIJA-AWEZNQCLSA-N 453.427 0.710 0 50 JCAA CC1(C(=O)O)CCN(C(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325896833 IKQBLJWSTPZANP-AWEZNQCLSA-N 456.455 0.213 0 50 JCAA COc1ccc(OC[C@@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 1770939 PPBXARFHHYIWBO-HNNXBMFYSA-N 469.502 0.571 0 50 JCAA Cc1ccc(C2=NN([C@@H]3CCS(=O)(=O)C3)c3nc4c(c(=O)n(C)c(=O)n4C)n3[C@@H]2C)cc1 12447659 DJANWOMSPOFJHK-UKRRQHHQSA-N 456.528 0.715 0 50 JCAA Cc1ncc(CCC(=O)N2C[C@@H](NC(=O)[C@]3(C)CCNC3=O)CC3(CCOCC3)C2)c(O)n1 1875360111 ZANAWUKJCZPBMS-HTAPYJJXSA-N 459.547 0.463 0 50 JCAA O=C(O[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@H]1OC(=O)c1ccccc1)c1ccccc1 640314 FZFFWKZFQMIXKC-RNQOJCNYSA-N 452.419 0.878 0 50 JCAA biogenic COc1ccc(CCN2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC 19597009 JZVQNDZONHPAIL-GOSISDBHSA-N 461.540 0.854 0 50 JCAA CC(C)OC(=O)[C@@H]1OB(B2O[C@@H](C(=O)OC(C)C)[C@H](C(=O)OC(C)C)O2)O[C@H]1C(=O)OC(C)C 169807868 GDBJZTBFVNVAPH-KLHDSHLOSA-N 486.088 0.416 0 50 JCAA CC(=O)N1CCCNC(=O)CN(C)C(=O)c2nn(C)c3c2C[C@@H](CC3)N(CCC(C)C)C(=O)C1 1857741649 QQDNTONRCWYEQU-GOSISDBHSA-N 474.606 0.593 0 50 JCAA COCc1nocc1C(=O)NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 2325825688 ZHCRRPMAGKSZPS-UHFFFAOYSA-N 459.278 0.893 0 50 JCAA CCn1ncc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)c1C(=O)N1CCOCC1 2805516 ZRKVLAKPSOZHSF-OAHLLOKOSA-N 479.563 0.148 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)/C=C/c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 245225896 ZCIVOLQZDCPPQW-JZFXZYHKSA-N 477.466 0.899 0 50 JCAA O=C1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857714324 PYQOJHOCLVKFFV-CYBMUJFWSA-N 457.936 0.232 0 50 JCAA Cn1ccc(NC(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1=O 2325896168 SFYFNXXGBUWVBQ-KRWDZBQOSA-N 465.466 0.541 0 50 JCAA COc1ccc2cc1OCCCNC(=O)[C@H](C)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O 1857707484 UYOPOXDKIXNIEY-PXNSSMCTSA-N 496.564 0.946 0 50 JCAA O=C1CC[C@H](N2Cc3c(cccc3S(=O)(=O)N3CCN(c4ccccc4O)CC3)C2=O)C(=O)N1 2325899129 PUIUEQPYTBSJMG-SFHVURJKSA-N 484.534 0.664 0 50 JCAA COC[C@@H]1CCCN1S(=O)(=O)N1CCCC(=O)NCCOc2ccc(C)cc2C(=O)NCC1 1857709144 HSHXWNKTEWVQBZ-SFHVURJKSA-N 482.603 0.671 0 50 JCAA CCc1cc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]n1C 2325898069 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495.382 0.192 0 50 JCAA CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325886660 DOZGJQFMXAVWJW-DLBZAZTESA-N 458.540 0.830 0 50 JCAA NS(=O)(=O)c1ccc(CCN[C@@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)cc1 3889343 HQTMFDHCJBZRIH-HXUWFJFHSA-N 470.551 0.921 0 50 JCAA C[C@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O 952864969 SNTGDFMQMRKUSE-VGSWGCGISA-N 476.537 0.762 0 50 JCAA CSCC[C@H]1NC(=O)c2cc(C)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952857659 QQRIGRARKWMACH-RHSMWYFYSA-N 460.560 0.652 0 50 JCAA O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)N3CCN(c4cccc(O)c4)CC3)C2=O)C(=O)N1 2325899201 SUENMJWEGNIRES-LJQANCHMSA-N 484.534 0.664 0 50 JCAA O=C1c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(CCCO)C4=O)cc2C(=O)N1CCCO 8993712 XMVGJZFMJXMILH-UHFFFAOYSA-N 472.475 0.476 0 50 JCAA O=C(N[C@H]1CC[C@H]2CCN(C(=O)c3noc4c3COCC4)[C@H]1C2)[C@@H]1CCn2c(O)nnc2C1 1875359845 RFLMLRHFYFTUAK-XRGAULLZSA-N 456.503 0.806 0 50 JCAA O[C@@H](COc1ccc2c(c1)OCO2)CN1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1 22497046 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CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 605698986 JVBLTQQBEQQLEV-UVJAPIQISA-N 467.603 0.271 0 50 JCAA in-vitro Cc1c(C(N)=O)cccc1C(=O)NC1([C@@H]2CCN(C(=O)CN3C(=O)[C@@H](C)[C@@H](C)C3=O)C2)CC1 1875334386 MCQQDUTVVLNQRA-IJEWVQPXSA-N 454.527 0.846 0 50 JCAA CN(C)c1ccc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)nc1 2325895842 KZBAKRRBIBFLIK-LJQANCHMSA-N 463.494 0.911 0 50 JCAA CCOC(=S)S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 25662932 DBVNLYWRONGHEH-UVPYHEFZSA-N 451.519 0.697 0 50 JCAA CC(=O)N(CC(=O)N1C[C@@H]2C[C@H](C1)CN2C(=O)C1CC2(C1)NC(=O)NC2=O)c1ccccc1 1875334689 ZHBBYTRTFJJADC-CSPXAMEDSA-N 453.499 0.087 0 50 JCAA CC(=O)Nc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 245225765 MZWWEWDWLNUUCF-QMCAAQAGSA-N 480.470 0.680 0 50 JCAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(C(=O)CCn2ccccc2=O)CCCNC1=O 1704322874 RFENPKIDBPZRRU-DYESRHJHSA-N 461.563 0.013 0 50 JCAA C[C@@H]1CN(C[C@@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)CCO1 1875351720 GFHADXBJASGTDF-UZLBHIALSA-N 467.526 0.421 0 50 JCAA O=C(O)C[C@H](Cc1cn(CCO)nn1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 1875355544 MQNAAPLCHSTZEV-HKUYNNGSSA-N 467.482 0.633 0 50 JCAA COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)C3CCOCC3)C[C@@H]1NC2=O 952857002 GCWUOLDSNVDIDE-RXVVDRJESA-N 471.514 0.632 0 50 JCAA COCC(=O)N1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2ccc(cc2OC)C(=O)NCCC1 952863183 CBVQAXYXZBYNCK-KRWDZBQOSA-N 492.573 0.426 0 50 JCAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)c4cncc5nc(O)[nH]c45)cc3C2=O)C(=O)N1 2325895306 WPULEMRWWUPKGC-INIZCTEOSA-N 476.449 0.427 0 50 JCAA COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O 4098551 KOMUHHCFAXYRPO-DGHBBABESA-N 462.407 0.100 0 50 JCAA biogenic,in-vitro CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)[C@@H](O)C[C@@H](O)C2=O)c(Cl)c1COCC(F)(F)F 257355045 KGPIRVWYAUCFAI-IAZYJMLFSA-N 472.821 0.885 0 50 JCAA CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2n[nH]cc2I)CC1 1875309105 RHJSNPVUNIGBLC-UHFFFAOYSA-N 475.312 0.885 0 50 JCAA CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4cnn(C)c4)CC3)C2)c(C)n1 20614030 RADWLOSKLVWHHS-IBGZPJMESA-N 463.608 0.690 0 50 JCAA Cn1nccc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325898056 QSWNYQKMDRFDJQ-OAHLLOKOSA-N 467.486 0.835 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)c(O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245255651 JWUAYYFDFWJBLD-NXNFSMPISA-N 467.427 0.240 0 50 JCAA COc1cc(OC)c2c(=O)c(-c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 1857525004 QUFQJZKVDGOCSA-IDINPZAYSA-N 460.435 0.656 0 50 JCAA CSCCCN(C)C(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2COCCN2CC(F)F)o1 1875324502 BBAHLJWTBUGSGA-LBPRGKRZSA-N 469.532 0.876 0 50 JCAA CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(C(=O)CN)CC1 1875355618 BAJUYTKOZNQTGC-MRXNPFEDSA-N 451.376 0.926 0 50 JCAA Cc1c(S(=O)(=O)N2[C@H]3CC[C@@H]2CNC(=O)c2cc(F)ccc2OCCNC(=O)C3)cnn1C 1857713110 DYJRNKTYUPBNMN-JKSUJKDBSA-N 479.534 0.718 0 50 JCAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)n(C)c1=O 987120 LHKCFNKZGJHPJR-UHFFFAOYSA-N 496.549 0.593 0 50 JCAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n(C)c1=O 6199021 ZUKFVVPVHVHTCR-UHFFFAOYSA-N 475.512 0.330 0 50 JCAA COC(=O)[C@@H](Cc1cn(C)nc1C)NC(=O)[C@@H](n1cc(CNC2CCN(C)CC2)nn1)C(C)(C)C 2325849497 QZHBZZOQXUGGPN-NHCUHLMSSA-N 488.637 0.992 0 50 JCAA C[C@@H](C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O)n1cnnn1 952856738 AROKDWFWSAJTJA-SFHVURJKSA-N 493.572 0.819 0 50 JCAA COC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)c(I)c1 2881827 SBZSKJFHOIMBMM-LLVKDONJSA-N 491.307 0.678 0 50 JCAA COc1ccc(C(=O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC 8892156 NJRBRWNFVVMLKU-UHFFFAOYSA-N 456.503 0.086 0 50 JCAA CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253500886 CDLMQSSFJCERSO-WHZJULEDSA-N 452.412 0.961 0 50 JCAA Cc1cc(C(F)(F)C(=O)N2CCO[C@]3(CCCN(C(=O)[C@@H]4CC(=O)NC(=O)N4)C3)C2)cs1 1875322104 IFVRUSMKKAZBEP-LIRRHRJNSA-N 470.498 0.966 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DBOOGBWRHNDUIT-BBWFWOEESA-N 473.507 0.205 0 50 JCAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 253389155 HORJWQCSUYRYSU-XSCLABMKSA-N 477.466 0.899 0 50 JCAA Cc1nnnn1-c1ccc(C(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cc1 2325886575 AVNWUBODUZKMAK-LJQANCHMSA-N 459.466 0.662 0 50 JCAA NC(=O)c1cnc(NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cn1 2325897089 OGQBWRGQVDQDGP-HNNXBMFYSA-N 465.470 0.281 0 50 JCAA COc1ccccc1N1CCN(S(=O)(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325898927 FFXCXCODFNRSEQ-LJQANCHMSA-N 498.561 0.967 0 50 JCAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8647942 DUXJAHFLYZUOPT-ACMVSEJYSA-N 477.422 0.366 0 50 JCAA in-vitro O=C(O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 14632715 GYOXFFWLRKVJJX-ZWOKBUDYSA-N 491.607 0.370 0 50 JCAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 223234555 DOGMTBUHQUSGIG-GOSISDBHSA-N 460.512 0.860 0 50 JCAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H]3CCS(=O)(=O)C3)C2)cc1 239338928 LKWSPXNHJGPFHF-ZFWWWQNUSA-N 459.546 0.569 0 50 JCAA COc1ccc(C2=CC(=O)O[C@@H]2Cc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 252488308 IOVBNDMOPKKFCH-ZAUXWKBESA-N 474.462 0.131 0 50 JCAA biogenic,in-vitro COCC1(C(=O)N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCCn4cc(nn4)CO[C@H]3C2)CC1 952856981 FTSGTEVRKXPONC-PXNSSMCTSA-N 471.514 0.632 0 50 JCAA COc1ccccc1[C@H](CNC(=O)[C@H]1CCN(C)C(=O)C1)NC(=O)CNC(=O)N1CCCC1 1875334305 JACYERNBWDFXOC-WMZOPIPTSA-N 459.547 0.643 0 50 JCAA O=C(O)[C@H]1O[C@@H](O[C@H]2N=C(c3ccccc3)c3cc(Cl)ccc3NC2=O)[C@H](O)[C@@H](O)[C@@H]1O 31460595 FIKQKGFUBZQEBL-MDSWJYCDSA-N 462.842 0.364 0 50 JCAA endogenous,world COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 170624480 PVGWPUAFNMTRQE-LBPRGKRZSA-N 468.919 0.792 0 50 JCAA C[C@@]1(C(=O)NC[C@@H]2Cc3ccccc3CN2C(=O)C2(C(N)=O)CCC2)CCCNS1(=O)=O 1875322391 RBHZMZXTRPDLJS-UWJYYQICSA-N 462.572 0.184 0 50 JCAA O=C(NC[C@@H]1CC2(CCC2)CN1C(=O)[C@@H]1CCn2c(O)nnc2C1)c1cc2ncccn2n1 1875361702 ZBYBOWWCCSZELH-CABCVRRESA-N 450.503 0.790 0 50 JCAA NS(=O)(=O)c1ccc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325895254 LQURDILSMPJHKN-GOSISDBHSA-N 498.517 0.098 0 50 JCAA Cn1c(=O)c2c(nc(N3CCNCC3)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O 170624515 WIAOJCZDHUEFRR-CYBMUJFWSA-N 483.356 0.590 0 50 JCAA O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(C(=O)CCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 239046617 FUOXFHIEQSYXEW-IQDITIJUSA-N 520.586 0.052 0 50 JCAA COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)Cn3ccc(=O)cc3)C[C@@H]1NC2=O 952856844 HOMUBVPGUDJMJD-UGKGYDQZSA-N 494.508 0.067 0 50 JCAA Cn1c(=O)ccc2c(NC(=O)CNc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)cccc21 2325896579 AGMWAAIWOCLYHF-GOSISDBHSA-N 487.472 0.990 0 50 JCAA CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)CC1 20503289 JSOOECZBEUDXBC-UHFFFAOYSA-N 454.531 0.951 0 50 JCAA COc1cc(OC)cc([C@H](O)CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1 1875318104 MKFFPVGVALJYHO-LJQANCHMSA-N 463.512 0.288 0 50 JCAA COC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 142867962 LPLDMUGULFEJJK-KVIJGQROSA-N 483.382 0.479 0 50 JCAA O=C1N[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952855932 TXDPNDZLYVIRSM-HKUYNNGSSA-N 466.502 0.338 0 50 JCAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCO2 1061748 VMTXUMPKLGBCMH-UHFFFAOYSA-N 497.551 0.841 0 50 JCAA COc1ccc([C@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c2c(O)n3ccccc3nc2=O)cc1 1776111540 DBOOGBWRHNDUIT-YESZJQIVSA-N 473.507 0.205 0 50 JCAA CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCO 390835907 WHRVSFPIFWXKQZ-UHFFFAOYSA-N 469.572 0.620 0 50 JCAA in-vitro CCn1ccc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325897713 FUKZFTAUEZKINT-INIZCTEOSA-N 481.513 0.740 0 50 JCAA CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2Cl)CC1 170624472 RXXNSUVMWFHKBS-CQSZACIVSA-N 462.938 0.659 0 50 JCAA CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253499428 GWCQPUMHZWNQBC-SMQFJCFBSA-N 486.477 0.919 0 50 JCAA biogenic C[C@]12CC[C@H]3c4ccc(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4CC[C@@H]3[C@@H]1C[C@@H](O)[C@H]2O 253615052 UZKIAJMSMKLBQE-GABMBBDDSA-N 464.511 0.145 0 50 JCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cc(N3CCOCC3)no1)CCCNC2=O 1857710696 KOPRBSWZRZMYMN-UHFFFAOYSA-N 487.513 0.291 0 50 JCAA CC(C)CCC(=O)N=c1ccn([C@@H]2CC[C@H](O[C@@H]3O[C@H](C)[C@H](N(C)C)[C@H](O)[C@H]3O)[C@H](C)O2)c(O)n1 2332919370 ZMHNYZKOTDKPQH-FAMJMPIRSA-N 496.605 0.932 0 50 JCAA CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]2CCCC[C@@H]12 241942322 ULOUXCUPSXQXKN-SMLCLMEVSA-N 454.593 0.957 0 50 JCAA COC(=O)[C@@H](Cc1cn(C)nc1C)NC(=O)[C@H](n1cc(CNC2CCN(C)CC2)nn1)C(C)(C)C 2325849498 QZHBZZOQXUGGPN-RTWAWAEBSA-N 488.637 0.992 0 50 JCAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)[C@@H]1CCCN1)CCCNC(=O)[C@@H](C)NC2=O 1704321280 GXYXFLAZQVOOCH-NQIIRXRSSA-N 497.600 0.774 0 50 JCAA O=C(COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)NCc1cccc(C(=O)O)c1 2325896766 GIYXYVJKOCEOMR-QGZVFWFLSA-N 451.435 0.841 0 50 JCAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)C2)cc1 239338927 LKWSPXNHJGPFHF-HIFRSBDPSA-N 459.546 0.569 0 50 JCAA O=C(OCC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1)c1cccc(N=c2cncc[nH]2)c1 1875350216 FGPFZHCNXATXQH-RTBURBONSA-N 474.539 0.994 0 50 JCAA Cc1ccc(S(=O)(=O)C[C@H](C)N2CCOCC2)c(S(=O)(=O)C[C@@H](C)N2CCOCC2)c1 19868867 BUGJLXGPMABGLC-RBUKOAKNSA-N 474.645 0.984 0 50 JCAA NC(=O)c1ccc(C(=O)N2CC3(CCC3)C[C@@H]2CNC(=O)c2cc3n(n2)CCNC3=O)s1 1875361226 QKHGCWYXSMLRHG-GFCCVEGCSA-N 456.528 0.602 0 50 JCAA COc1cc(C=O)ccc1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253497783 RCOAJUUVGFLXIR-BIRZXAFVSA-N 482.438 0.970 0 50 JCAA C[C@@H](NS(=O)(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)c1noc(Cc2ccccc2)n1 1875347284 SNVOHPZCHAWJNR-GFCCVEGCSA-N 456.484 0.646 0 50 JCAA O=C(c1ccnc(-n2ccnc2)c1)N1CCC(n2cc(CN3CCS(=O)(=O)CC3)nn2)CC1 1875353481 URVMNTIFVXKASN-UHFFFAOYSA-N 470.559 0.567 0 50 JCAA O=C1C[C@@H](C(=O)N[C@H]2CCCCC23CCN(C(=O)c2ccc4nn[nH]c4n2)CC3)NC(=O)N1 1875359514 GPGUSBDFGFPHJV-GJZGRUSLSA-N 454.491 0.232 0 50 JCAA Cn1cnn(CCC(=O)NCc2nc3c(s2)CCN(C(=O)COc2ccc(F)cc2)C3)c1=O 1875360952 NTLGMSRKEZRNQE-UHFFFAOYSA-N 474.518 0.848 0 50 JCAA CCN(CC)C(=O)CN1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2Cc2ccccc2)C1 14752670 MRECJTYVBGRZGG-UHFFFAOYSA-N 452.559 0.730 0 50 JCAA CCOC(=O)[C@@]1(Cc2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)CCCO1 1875355249 DZKGNQOHNAPDAD-JPYJTQIMSA-N 467.482 0.683 0 50 JCAA CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325897163 PWESMNJJCLIEIK-HNNXBMFYSA-N 477.520 0.652 0 50 JCAA COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O 31156787 QXIPXNZUEQYPLZ-QSUZLTIMSA-N 460.391 0.445 0 50 JCAA biogenic,in-vitro O=C(CN1CCCC1=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1 101204046 QCSBEUMVTTWGSE-SFHVURJKSA-N 469.351 0.113 0 50 JCAA CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325897164 PWESMNJJCLIEIK-OAHLLOKOSA-N 477.520 0.652 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)=O)c(O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 252444343 HFTVBIGGWJRPJC-LLVBAIKDSA-N 481.454 0.630 0 50 JCAA O=C(COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)NCc1ccc(C(=O)O)cc1 2325897537 YTERJVRBEDIXRU-KRWDZBQOSA-N 451.435 0.841 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 239433999 YWHNVIHLNZLULL-WVXKDWSHSA-N 467.427 0.420 0 50 JCAA CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]2CCCC[C@H]12 241942321 ULOUXCUPSXQXKN-FIDHJVLJSA-N 454.593 0.957 0 50 JCAA O=C1N[C@H]2CN(C(=O)CCc3ccncc3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952856592 BEGHNSVMHWEAJI-ICSRJNTNSA-N 463.498 0.619 0 50 JCAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCN=c4ncnc5[nH][nH]cc4-5)c3C2=O)C(=O)N1 2325897589 ZTWUEOMPOPFMBS-HNNXBMFYSA-N 462.470 0.432 0 50 JCAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)cn1 13960138 HMBUYHPZUVESRQ-INIZCTEOSA-N 497.599 0.480 0 50 JCAA CCn1ncc(Br)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12 20602277 YBXXFWMAJFDCFT-BMIGLBTASA-N 473.305 0.581 0 50 JCAA O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1)Nc1ccc(F)cc1 54313924 CTZYFZJZQVXMBK-GOSISDBHSA-N 455.494 0.094 0 50 JCAA O=C(CN1CCO[C@H](c2noc(C3CC3)n2)C1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 750080589 ZKHJIMOETFKVHV-VQTJNVASSA-N 483.525 0.831 0 50 JCAA COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@](NC(C)=O)(C(F)(F)F)C(=O)N3)cc1OC 2871174 ZYYHEYMEKJPTIY-GOSISDBHSA-N 456.377 0.642 0 50 JCAA C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@@H](O)C[C@@]3(O)[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@]13O)[C@]2(C)O 140007040 HMUQUHYFVPYNMA-KASKZFMDSA-N 479.658 0.879 0 50 JCAA C[C@H](C(=O)N1CC(CNC(=O)[C@H]2CCCN2S(C)(=O)=O)(C(N)=O)C1)c1ccc(Cl)s1 1875321966 CQHBUKRKZMWZMV-NWDGAFQWSA-N 477.008 0.359 0 50 JCAA COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O)ccc1O 238773562 XLQFMBLUUSGXQY-FDTPGTFWSA-N 462.407 0.792 0 50 JCAA CC(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 252694034 HIKJQYULTOCLOZ-JKQORVJESA-N 470.567 0.903 0 50 JCAA biogenic COC(=O)CN[C@H]1c2ccccc2C(=O)N1CCN1C(=O)c2ccccc2[C@@H]1NCC(=O)OC 334162656 DTLLWGVXIUUDPJ-FGZHOGPDSA-N 466.494 0.821 0 50 JCAA CCc1nnc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)s1 2325895915 MQAMTESFUFKBOL-AWEZNQCLSA-N 455.496 0.864 0 50 JCAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 245254869 CXJXLWWLDGPBJE-MKXGPGLRSA-N 499.655 0.888 0 50 JCAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2cc(=O)n3[nH]cnc3n2)CCCN1 1875240124 JABSAXRHKOORFU-SFHVURJKSA-N 451.531 0.810 0 50 JCAA Cn1c(C(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cccc1=O 2325896741 FNEADBWXHKDFQB-KRWDZBQOSA-N 479.493 0.409 0 50 JCAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 252695030 TYNZHTWVPXSMLI-FPCVCCKLSA-N 468.551 0.753 0 50 JCAA biogenic COc1cc2nc(CN(CCO)[C@H]3CS(=O)(=O)C[C@@H]3O)nc(N3CCCCC3)c2cc1OC 12126607 MBSNCQVJMRYXFO-ROUUACIJSA-N 480.587 0.590 0 50 JCAA CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C 84730492 WSBAGDDNVWTLOM-XHZKDPLLSA-N 496.641 0.825 0 50 JCAA COCC(=O)N1CCN(c2nnc(Cc3cccnc3)n2CCc2ccc(S(N)(=O)=O)cc2)CC1 1712106472 DLHMNFXGJKLJFY-UHFFFAOYSA-N 499.597 0.449 0 50 JCAA Cc1cnn(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325896859 JBVVQZQOBGYMBA-KRWDZBQOSA-N 466.498 0.601 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC[C@@]5(CCCCN5)C4)cccc3C2=O)C(=O)N1 2325897550 ZCROYIAIOKMAQF-KOSHJBKYSA-N 454.527 0.961 0 50 JCAA COc1ccc([C@@H](CC(=O)NCCS(=O)(=O)N(C)C)c2c(O)n3ccccc3nc2=O)cc1 1776111579 GHISJCUJFAYAJH-QGZVFWFLSA-N 474.539 0.938 0 50 JCAA Cc1ncc(CCC(=O)N2CCC[C@@H]2[C@H]2CCN(C(=O)Cc3c(O)ncnc3O)C2)c(O)n1 1875360337 GAVYFECWPQWREZ-DOTOQJQBSA-N 456.503 0.707 0 50 JCAA O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 238881695 BAIAFWNWTHLWBX-ZADIZFFCSA-N 458.419 0.410 0 50 JCAA biogenic O=C1CC[C@H](N2Cc3ccc(C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cc3C2=O)C(=O)N1 2325896037 PGKWCDSZZZGPQS-ROUUACIJSA-N 451.435 0.579 0 50 JCAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)N4CC(N5CCC(F)(F)CC5)C4)c3C2=O)C(=O)N1 2325897009 MFSHSSKHXRDRGO-INIZCTEOSA-N 489.479 0.442 0 50 JCAA C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)C[C@@H](C)O1 252444505 OSZMMYCVLCUEAF-BRSBDYLESA-N 470.592 0.050 0 50 JCAA CN(C)[C@@H](CO)C(=O)N1CCCC[C@H]1CNC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)CC(C)(C)C 2325874304 HRPXPNFCTIJMAB-UFYCRDLUSA-N 495.665 0.340 0 50 JCAA COc1cccc2c1OCc1cn(nn1)[C@H]1CN(C(=O)C3CC3)C[C@H]1CC(=O)NCCN(C)C2=O 1616115043 WJINNONXLKDNRF-APWZRJJASA-N 482.541 0.867 0 50 JCAA CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccccc3OCc3nc(=O)o[nH]3)CC2)c1 2325850365 VXAOHRPFUNMBDM-UHFFFAOYSA-N 486.506 0.944 0 50 JCAA O=C1CC[C@@H](N2Cc3cc(-n4cc(C(=O)Nc5cnn(-c6ncccn6)c5)nn4)ccc3C2=O)C(=O)N1 2325898519 IVWORBGUZVIWSU-GOSISDBHSA-N 498.463 0.256 0 50 JCAA CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 238937428 VHNYDJHMCSBTPC-QAETUUGQSA-N 474.447 0.105 0 50 JCAA NC(=O)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N1CCC[C@H](NS(=O)(=O)c2ccccc2)C1 1875321915 AULQEQSRMBOYSW-ICSRJNTNSA-N 490.557 0.698 0 50 JCAA CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)O1 1875362615 MZLVHIDYYDBHOX-HIFRSBDPSA-N 482.588 0.343 0 50 JCAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCN(CCO)CC3)c2n1C 299765693 BSVKDSVHUXGMTQ-UHFFFAOYSA-N 466.608 0.740 0 50 JCAA O=C1NCCCN(C(=O)Cn2ccccc2=O)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 1940197806 SEFIVXQCOOLAEZ-BKCZMFJTSA-N 489.576 0.923 0 50 JCAA Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NCCn3cc(Br)cn3)C2)cnn1C 2732848 UMXFMMZKJSEOEP-ZDUSSCGKSA-N 459.370 0.905 0 50 JCAA OCCOCCOCCOCCN(CCOCCOCCOCCO)Cc1ccccc1 606241403 OTLYNICMYVWKJD-UHFFFAOYSA-N 459.580 0.573 0 50 JCAA COc1ccc(C(=O)[C@@H](NCCS(=O)(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1 1776111532 CXUMNBCBENPYCR-GOSISDBHSA-N 466.512 0.838 0 50 JCAA C[C@@]1(C(=O)NC[C@H]2Cc3ccccc3CN2C(=O)C2(C(N)=O)CCC2)CCCNS1(=O)=O 1875322390 RBHZMZXTRPDLJS-UTKZUKDTSA-N 462.572 0.184 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)c2cccc(O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 253475961 AXXCWWAHEDWVAB-CWVBCOCOSA-N 467.427 0.205 0 50 JCAA Cc1cc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]o1 2325898188 WJQCSCFLFJZHKA-HNNXBMFYSA-N 468.470 0.820 0 50 JCAA CN(Cc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c(=O)[nH]1)C[C@H]1COCCO1 12205122 XLGFWYUWKOPKLO-FQEVSTJZSA-N 462.591 0.987 0 50 JCAA COC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1 101202786 ASOAODJUKBBAPA-XAMWDVODSA-N 488.566 0.978 0 50 JCAA O=C(OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 114041660 JARFLQGNRAJUDJ-RNQOJCNYSA-N 452.419 0.878 0 50 JCAA CCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](O)c1ccccc1 6552760 FVODFVAKUOYTKU-PMACEKPBSA-N 463.512 0.834 0 50 JCAA Cc1ccccc1[C@@]1(CC(=O)N2CCN(CC(=O)NC(C)C)CC2)CC(=O)N(CCN(C)C)C1=O 12040157 JHWHVLPESDJCTF-AREMUKBSSA-N 485.629 0.612 0 50 JCAA Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)c1 18172888 ZQCALIAMBIQXAU-HXUWFJFHSA-N 450.543 0.868 0 50 JCAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239274600 AKVNMGYKMZDLSO-NBYDKTAJSA-N 465.455 0.428 0 50 JCAA CCc1cc(C(=O)N2CCN([C@H]3CCCN(C(=O)[C@@H]4CCN(C)[C@@H]4C)C3)C(=O)C2)cc(O)n1 1775997388 GSCVQKLIQMLMMR-LSTHTHJFSA-N 457.575 0.965 0 50 JCAA O=C1CCCN(C(=O)c2cc(N3CCOCC3)no2)CCCNC(=O)c2ncccc2OCCN1 1857706792 RABBKZDECZANPJ-UHFFFAOYSA-N 486.529 0.457 0 50 JCAA CCOC(=O)[C@@]1(CCCOC)CNC(=O)CN(C(C)=O)CCNC(=O)COc2cccc(c2)C1 1857714036 IZEJPOMVEQJNDN-XMMPIXPASA-N 477.558 0.679 0 50 JCAA CC(C)(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1nccs1)n1cc(CN2CCNC(=O)C2)nn1 2325843888 SNPHLCFOHPPHRQ-NVXWUHKLSA-N 474.591 0.883 0 50 JCAA COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1O 13537545 FGAAKLDKKBMYCB-RECXWPGBSA-N 462.407 0.059 0 50 JCAA COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 28537647 LNOHXHDWGCMVCO-NTKSAMNMSA-N 460.391 0.445 0 50 JCAA biogenic,in-vitro Nn1cnn2c(SCC(=O)Nc3nnc(SCC(=O)Nc4ccccc4)s3)nnc12 2855377 VOZHRIICROSXDH-UHFFFAOYSA-N 462.546 0.953 0 50 JCAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2cc(=O)n3[nH]cnc3n2)CCCN1 1875240123 JABSAXRHKOORFU-GOSISDBHSA-N 451.531 0.810 0 50 JCAA N=c1nc2c(c[nH]1)C[C@@H](C(=O)N1[C@H]3CC[C@H]1CN(C(=O)c1cnc4c(=O)[nH]ccc4c1)C3)CC2 1875360194 AXMMHOYJQLDDDU-WBAXXEDZSA-N 459.510 0.746 0 50 JCAA COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3cn[nH]c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704335212 BBBCSCPHOIPHAH-UWJYYQICSA-N 498.584 0.735 0 50 JCAA COc1ccc([C@@H](CC(=O)NCCS(N)(=O)=O)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585048 DNNOPYKUZJNJQC-CYBMUJFWSA-N 470.500 0.606 0 50 JCAA biogenic Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccccc2)cc1 100693011 ONFDRZSKVCCVMK-SFHVURJKSA-N 481.412 0.796 0 50 JCAA COCC1(C(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)CCC1 952863663 BRWXZFOTVRGEGA-WMZOPIPTSA-N 456.503 0.408 0 50 JCAA COc1ccc(S(=O)(=O)N(C)[C@@H]2CCN3CCO[C@H]2C3)c(NS(=O)(=O)C(F)F)c1 1463757222 SEFBPPQUYONYJV-KGLIPLIRSA-N 455.505 0.753 0 50 JCAA COc1ccc(CCN2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC 9067230 JZVQNDZONHPAIL-SFHVURJKSA-N 461.540 0.854 0 50 JCAA COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 238738285 VEFXIXFPSFIBMM-LNBCOLIQSA-N 462.407 0.059 0 50 JCAA biogenic CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1SCCN1C(C)=O 247910402 DIWNHLYTNUKILP-FSGKZVOOSA-N 491.515 0.198 0 50 JCAA O=C(O)CCC1CCN(C(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325897346 UXVJOAKRPFBZTP-MRXNPFEDSA-N 470.482 0.603 0 50 JCAA O=C(OCC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1)c1cccc(N=c2cncc[nH]2)c1 1875350214 FGPFZHCNXATXQH-OALUTQOASA-N 474.539 0.994 0 50 JCAA COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@]23CCC=CCC[C@@]12[C@@H](C(=O)OC)C(=O)[C@H]3C(=O)OC 247869289 YXRHIFWDGQBKJK-GKDKFKHWSA-N 450.440 0.412 0 50 JCAA CN1CCNC(=O)C[C@H]2CN(C(=O)c3ccccc3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 952863559 AUQIZCXGIIYVFV-GHTZIAJQSA-N 489.536 0.393 0 50 JCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1ccn3ncnc3c1)CCCNC2=O 1857705764 URTGPYGQIMKOKM-UHFFFAOYSA-N 452.471 0.509 0 50 JCAA Cc1csc(=O)n1CC(=O)N1CC[C@@](Cc2cn([C@@H]3COC4(CCC4)[C@H]3O)nn2)(C(=O)O)C1 1875355161 BPFWJWJNZAJUIH-SYNHAJSKSA-N 477.543 0.211 0 50 JCAA Cc1nn(C)cc1CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)CC1 20045874 AJEPBLBEQIGKQT-GOSISDBHSA-N 463.608 0.516 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)Cc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 244678522 IFFBJMVVZVNCMK-BLCKVISQSA-N 465.455 0.428 0 50 JCAA C[C@](O)(Cn1ccccc1=O)C(=O)N1CCOC[C@H]1Cc1cn(C[C@@H]2COc3ccccc3O2)nn1 1875358233 NWDQNXYHQNIHOD-FHAGJXEFSA-N 495.536 0.501 0 50 JCAA O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 2117171 BAIAFWNWTHLWBX-LCNLMQJVSA-N 458.419 0.410 0 50 JCAA biogenic COC(=O)c1ccc2ncc(C(=O)OC)c(Nc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4NC(C)=O)cc3)c2c1 238899544 GMADNNFOZUNTAR-YZBDWMSVSA-N 555.540 0.874 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 242574951 NLQCFUUQXJHDPI-KYHREEPGSA-N 467.427 0.420 0 50 JCAA Nc1cccc(-c2cn(CCCNC(=O)[C@@H](CO)NS(=O)(=O)c3ccc(Cl)cc3)nn2)n1 2325842651 DOCFHSDQFRDPDR-QGZVFWFLSA-N 479.950 0.421 0 50 JCAA CCOC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)N(CC(=O)OC)C(CC(=O)OC)=C2C(=O)OC 8672144 UBAQJDLNTXCOAJ-HSZRJFAPSA-N 488.449 0.056 0 50 JCAA COc1ccc(N2C(=O)N[C@H](CC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 888088870 VIMXRJUNZARRTH-FUHIMQAGSA-N 479.537 0.907 0 50 JCAA O=C(N[C@@H]1COCC[C@@H]1NC(=O)[C@@H]1CCc2cc(Br)ccc21)[C@@H](O)Cn1cncn1 2325878607 WADQXQYAYYYFCC-XDNAFOTISA-N 478.347 0.521 0 50 JCAA COc1cc2ncn(CC(=O)N[C@H](C)C(=O)NCCc3ccc(O)cc3)c(=O)c2cc1OC 207897795 ATCFXBYOEFBRMD-CQSZACIVSA-N 454.483 0.983 0 50 JCAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)[C@H]3CCNC34CCC4)c(Br)cc21 2325825081 CVHWJVLTFNYWLZ-SNVBAGLBSA-N 457.350 0.977 0 50 JCAA COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 31165497 QVGFPTYGKPLXPK-OOBAEQHESA-N 452.456 0.009 0 50 JCAA biogenic,in-vitro CCCC[Sn]1(CCCC)O[C@@H]2[C@@H](CO)O[C@@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1 169798536 OVOZSXIHVUKEON-PMYVZRQLSA-N 476.118 0.648 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)c2cccc(O)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 253475963 AXXCWWAHEDWVAB-IYWGDAJJSA-N 467.427 0.205 0 50 JCAA O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCC(NC(=O)N2CCOCC2)CC1 1875306187 WVUIGUQPGIXKEL-UHFFFAOYSA-N 495.421 0.822 0 50 JCAA Cc1noc(Cl)c1CC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)N(C)C)C[C@@](C)(F)C1 1875322272 OAUYFXINJUSJPH-KRWDZBQOSA-N 467.951 0.316 0 50 JCAA C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)C1CCN(c2ccc3nnnn3n2)CC1 477320790 RPQOGONWVYLNLV-HNNXBMFYSA-N 477.529 0.958 0 50 JCAA NS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2cc3c(cc2Br)CCCC(=O)N3)C1 1475105667 JRTZKYANCXODID-JTQLQIEISA-N 452.352 0.775 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2cccc(C(=O)O)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 334161509 ZXRARLHLTDZJSY-TWHPPBISSA-N 467.427 0.420 0 50 JCAA COc1ccc([C@H](CC(=O)NCCS(=O)(=O)N(C)C)c2c(O)n3ccccc3nc2=O)cc1 1776111578 GHISJCUJFAYAJH-KRWDZBQOSA-N 474.539 0.938 0 50 JCAA O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)N1CCOCC1 1201930 JBLUEYZZUBKOCL-FQEVSTJZSA-N 479.580 0.609 0 50 JCAA CCn1cc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1C(=O)O 2325897264 SMBMFUFDJWNUGW-OAHLLOKOSA-N 460.468 0.768 0 50 JCAA O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)CC2)cc1 100586830 CSFHSQMAKFKIJO-OFHUTPBGSA-N 485.562 0.898 0 50 JCAA O=C1NCCCN(C(=O)CN2CCOC2=O)CCN2C(=O)[C@@]3(c4ccccc42)[C@@H]1C[C@@H]1CCCN13 1875240983 MMUPABDCSZWJGU-SXMMONRFSA-N 481.553 0.514 0 50 JCAA COc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)C(=O)C[C@@H](c1ccc(OC)c(O)c1)O2 238749956 NKYUUWHIEOUGKB-MBTNQKKPSA-N 478.450 0.295 0 50 JCAA biogenic COc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3N3[C@H](c4ccc(OC)cc4)[C@@H]4C(=O)N(C)C(=O)[C@H]4N23)cc1 238901406 MAUSLCIJLGNLSL-QANWUKQVSA-N 490.516 0.999 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)c2cccc(O)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253475962 AXXCWWAHEDWVAB-HZVKZAKPSA-N 467.427 0.205 0 50 JCAA CC(=O)OC[C@@H]1O[C@H](Oc2ccccc2C=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253531037 PCBZIIGBXBDLBK-WHZJULEDSA-N 452.412 0.961 0 50 JCAA CC(=O)O[C@@H]1[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)O[C@@H](CO)[C@H](O)[C@H]1O 257521684 QIEAJYJXGQAYRU-LCNLMQJVSA-N 478.450 0.368 0 50 JCAA biogenic CCOc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 1857525764 PHTZWFITMNFQCB-IDINPZAYSA-N 460.435 0.743 0 50 JCAA CC(=O)N1CCCC(=O)NCCNc2ccnc(c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC1 1857739271 HDOLPXQSHNPWLF-QFIPXVFZSA-N 480.569 0.709 0 50 JCAA COCC(=O)N1CCCCNC(=O)[C@@H]2C[C@@H](CN2)Oc2cc(ccc2OC)C(=O)NCCC1 952862748 LEBYUXHSQPFXMC-ROUUACIJSA-N 462.547 0.309 0 50 JCAA Cc1cc(C)n(CC(=O)N2[C@H]3CC[C@@H]2CNC(=O)c2cc(F)ccc2OCCNC(=O)C3)c(=O)n1 1857706077 JDZMAAVZOHZKOK-ZWKOTPCHSA-N 485.516 0.688 0 50 JCAA O=C(CCc1cncs1)N[C@H]1CS(=O)(=O)C12CCN(C(=O)CCn1cncn1)CC2 1875362041 NTJXNQLFXDKMOB-HNNXBMFYSA-N 452.562 0.032 0 50 JCAA CN(C)C(=O)C1(C(=O)N2Cc3ccccc3OC3(CN(C(=O)CSCC(N)=O)C3)C2)CC1 1875347408 OIHCSGQPNOBUMJ-UHFFFAOYSA-N 460.556 0.076 0 50 JCAA CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2Cl)CC1 170624476 IKRSSLXTHZPMPE-AWEZNQCLSA-N 462.938 0.279 0 50 JCAA NC(=O)c1ccc(C(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)o1 2325896980 LOOBKFAKOYTANE-CQSZACIVSA-N 481.465 0.402 0 50 JCAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1 245310660 JKWASJHVCFOPBH-BFYDXBDKSA-N 489.591 0.330 0 50 JCAA Cn1cncc(C(=O)NC[C@@H]2CC3(CCOCC3)CN2C(=O)c2ccc(CO)c(F)c2)c1=O 1875389672 XWRMUTZQDHFROK-KRWDZBQOSA-N 458.490 0.853 0 50 JCAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)[C@@H]3CCNC34CCC4)c(Br)cc21 2325825080 CVHWJVLTFNYWLZ-JTQLQIEISA-N 457.350 0.977 0 50 JCAA CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1 4101424 FWLAAIWMKJZWHP-UHFFFAOYSA-N 460.512 0.943 0 50 JCAA COC(=O)C[C@@H](NC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C(=O)OC 20166583 ILMVYUOPKDHSAJ-OAQYLSRUSA-N 476.574 0.412 0 50 JCAA Cc1oc2c(C)c3oc(=O)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(C)c3cc2c1C 252694875 REKDCECWDGZDOW-JYAXBFRTSA-N 477.510 0.210 0 50 JCAA biogenic CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=O)cc2O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253498982 VXYDWKUAOQVOOL-JRSUCEMESA-N 468.411 0.667 0 50 JCAA O=S1(=O)CC[C@@H](N(CCCN2CCOCC2)S(=O)(=O)c2cnn(C3CCCC3)c2)C1 1875317454 XUAWEOAOIJUHIU-GOSISDBHSA-N 460.622 0.898 0 50 JCAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4cnn(C)c4)CC3)C2)c(C)n1 20614028 RADWLOSKLVWHHS-LJQANCHMSA-N 463.608 0.690 0 50 JCAA Cc1cc(=NC(=O)C2CCN(C(=O)[C@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)CC2)[nH]o1 1875362492 HOWBAGKMJRVNFB-IEBWSBKVSA-N 458.490 0.926 0 50 JCAA CC(C)(C)OC(=O)CNCc1cn(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 1875356223 LAQJRTIFZICURF-KRWDZBQOSA-N 454.487 0.460 0 50 JCAA CCn1cc(CN2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)CC2)c(C)n1 20045326 QKBNMHXVHCEKGD-SFHVURJKSA-N 463.608 0.690 0 50 JCAA N=C(NCc1ccccc1OCC(=O)NC[C@H]1CCCO1)N1CCN(c2ncccn2)CC1 849059021 CGPOZVPEPHGQRE-LJQANCHMSA-N 453.547 0.997 0 50 JCAA CCOC(=O)COc1c(Cl)cc([C@H]([C@H]2C(=O)NC(=S)N(C)C2=O)[C@@H]2C(=O)NC(=S)N(C)C2=O)cc1OC 239135356 LCUZBEMNSMULLH-QDMKHBRRSA-N 571.033 0.353 0 50 JCAA C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C2=O 241316859 LVNRJBUITCBVTP-LAPQFRIASA-N 457.549 0.312 0 50 JCAA Cc1cc(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)on1 2325896889 JQQMQCDGNGFMLA-KRWDZBQOSA-N 467.482 0.935 0 50 JCAA CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(I)cc1 784345 SCXKSYSDWWETKL-UHFFFAOYSA-N 465.313 0.781 0 50 JCAA O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 31460590 FIKQKGFUBZQEBL-ZPZURBKOSA-N 462.842 0.364 0 50 JCAA endogenous,world O=C(COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)NCc1ccc(C(=O)O)cc1 2325897538 YTERJVRBEDIXRU-QGZVFWFLSA-N 451.435 0.841 0 50 JCAA C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2O 253595528 FQYGGFDZJFIDPU-RULGTRNQSA-N 464.511 0.497 0 50 JCAA O=C(Nn1c(=O)c2cc3c(=O)n(NC(=O)c4ccc(O)cc4)c(=O)c3cc2c1=O)c1ccc(O)cc1 2933910 GQQXDNILBJAZRK-UHFFFAOYSA-N 486.396 0.091 0 50 JCAA CC(C)N(C)C(=O)[C@@H]1CSCN1C(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325886663 DOZGJQFMXAVWJW-SJORKVTESA-N 458.540 0.830 0 50 JCAA CNC(=S)N(Cc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 2965269 SUCXGXYNATVEGO-KRWDZBQOSA-N 490.563 0.759 0 50 JCAA Cc1nn[nH]c1C(=O)N1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875242669 WYMYQLLDJXQLLL-READRUSDSA-N 463.542 0.802 0 50 JCAA CN(C)[C@@H](CO)C(=O)N1CCCC[C@H]1CNC(=O)CCNC(=O)[C@H]1CCCN1C(=O)CC(C)(C)C 2325874305 HRPXPNFCTIJMAB-ZCNNSNEGSA-N 495.665 0.340 0 50 JCAA O=C(CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)NCc1ccc(C(=O)O)cc1 2325897435 XEQKMGJZHDVODI-INIZCTEOSA-N 464.434 0.514 0 50 JCAA O=C1C[C@H](NC[C@@H]2CCCO2)C(=O)N1c1ccc(N2C(=O)C[C@@H](NC[C@H]3CCCO3)C2=O)cc1 8412365 KYPHOZMXVGYCBW-FGYAAKKASA-N 470.526 0.488 0 50 JCAA COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cnn(C)c3)CC2)ccc1OC(F)F 13960399 LWFODLSTPJXYEX-UHFFFAOYSA-N 459.475 0.975 0 50 JCAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 8934948 AFFMXQHHAQCGDK-UHFFFAOYSA-N 476.559 0.883 0 50 JCAA biogenic Nc1ccnc(N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)n1 952862176 GSJRVQQLIBMSHW-FQEVSTJZSA-N 489.584 0.727 0 50 JCAA Cc1nc(O)cc(C(=O)N2Cc3ccccc3C[C@@H]2CNC(=O)CC2CC(=O)NC(=O)C2)n1 1875358963 ORNPIGSXUHONGM-QGZVFWFLSA-N 451.483 0.617 0 50 JCAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)C(=O)Nc4ccccc4)cc3C2=O)C(=O)N1 2325895233 HLEVAXXKKQKTNE-SFHVURJKSA-N 462.462 0.775 0 50 JCAA Cn1c(=O)c2c(nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)n2Cc2ccccc2)n(C)c1=O 8775154 FZADDMOCQQUWMS-KRWDZBQOSA-N 452.515 0.310 0 50 JCAA O=C1NC[C@@H](C(=O)N[C@@H](CNC(=O)[C@]23CCC(=O)N2CCS3)c2ccc3ccccc3c2)N1 2325850682 FIHOMUJBCFPRCW-IUKKYPGJSA-N 467.551 0.860 0 50 JCAA CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O 101357343 RICIHPWBVUXZED-HUUCEWRRSA-N 452.468 0.593 0 50 JCAA COCCn1nc(C(=O)N2CCC[C@H](n3cc(-c4cnc(C(=O)O)nc4)nn3)CC2)ccc1=O 1875355174 CETYKIYUMYBGQC-HNNXBMFYSA-N 468.474 0.504 0 50 JCAA Cn1cncc(C(=O)NC[C@H]2CC3(CCOCC3)CN2C(=O)c2ccc(CO)c(F)c2)c1=O 1875389673 XWRMUTZQDHFROK-QGZVFWFLSA-N 458.490 0.853 0 50 JCAA CC(=O)N1CCN(c2cc(CNS(=O)(=O)c3cc4c(c(C(=O)O)c3)OCCO4)ccn2)CC1 2325730652 QOJAXTFNCIYZJT-UHFFFAOYSA-N 476.511 0.698 0 50 JCAA COc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3N3[C@H](c4ccc(OC)cc4)[C@H]4C(=O)N(C)C(=O)[C@H]4N23)cc1 238901405 MAUSLCIJLGNLSL-BGJURXJTSA-N 490.516 0.999 0 50 JCAA OC[C@@H]1O[C@H](Oc2ccc(-c3n[nH]cc3-c3ccc4c(c3)OCCO4)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O 253499865 QBGZOERJUNHHSQ-LCNLMQJVSA-N 472.450 0.399 0 50 JCAA biogenic CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(S(=O)(=O)c2cccnc2)CCCNC1=O 1704323888 JFFDKSLZBYGHEP-CRAIPNDOSA-N 453.565 0.018 0 50 JCAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)CCCn1cncn1 1857712409 YKTSHCQXTCHVCL-DLBZAZTESA-N 458.494 0.886 0 50 JCAA Cn1c(=O)c2c(nc(SCC(N)=O)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O 170624449 BOXHUNCBAWFMJG-LLVKDONJSA-N 453.908 0.104 0 50 JCAA O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 754822 HXFQVCYIPVRXHE-UHFFFAOYSA-N 480.564 0.959 0 50 JCAA O=C1c2cc(S(=O)(=O)NCCCO)ccc2-c2ccc(S(=O)(=O)NCCCO)cc21 1833115 ONIMGFFRAIVFSZ-UHFFFAOYSA-N 454.526 0.219 0 50 JCAA CCn1ncc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c1C(=O)N1CCOCC1 2732718 SOHFWUMBCXVHTC-INIZCTEOSA-N 493.590 0.457 0 50 JCAA Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cnn(C)c3C(=O)NCC(C)C)C2)cnn1C 2732877 NROSRCDHXNRFCL-HNNXBMFYSA-N 465.580 0.887 0 50 JCAA CNC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)NS(C)(=O)=O 200599630 GNQQLTLSVIWPPQ-JTQLQIEISA-N 465.209 0.882 0 50 JCAA in-vitro O=P(=O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O 257355138 NFYQOZIAMGALHY-UHFFFAOYSA-N 479.874 0.652 0 50 JCAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)c4cnc5ncnn5c4)c3C2=O)C(=O)N1 2325897227 RJPSYFPKJLVZHW-INIZCTEOSA-N 490.480 0.148 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3ccc(C(=O)N4CCCN(CC(F)(F)F)CC4)cc3C2=O)C(=O)N1 2325898289 ZHOZHMGMQKSAAR-OAHLLOKOSA-N 466.416 0.798 0 50 JCAA Nc1nc2c(nc(SCc3ccccc3Br)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 12406923 XOBSYPQOVFJWKI-ADGXKJENSA-N 484.332 0.368 0 50 JCAA biogenic COc1cc2c(cc1OC)CC(=O)N(CC(=O)N=c1cc(C)[nH]n1[C@@H]1CCS(=O)(=O)C1)C=C2 334159393 WFARBCWOSPHQFR-QGZVFWFLSA-N 474.539 0.984 0 50 JCAA COC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1 100586869 ASOAODJUKBBAPA-CPLUKWAASA-N 488.566 0.978 0 50 JCAA CNC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325896573 AFLHQMZLOCHMPP-KRWDZBQOSA-N 456.480 0.608 0 50 JCAA Cc1ccccc1[C@]1(CC(=O)N2CCN(CC(=O)NC(C)C)CC2)CC(=O)N(CCN(C)C)C1=O 12040152 JHWHVLPESDJCTF-SANMLTNESA-N 485.629 0.612 0 50 JCAA CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(=O)N=c2cc3n([nH]2)CCN(Cc2ccccc2)C3)[C@H](O)C1 1875351602 BVHSHDLGXJOZDE-VQTJNVASSA-N 498.584 0.746 0 50 JCAA O=C1CC[C@@H](N2Cc3c(cccc3-n3cc(CNS(=O)(=O)c4ccccc4)nn3)C2=O)C(=O)N1 1875356395 UYEFLUIWHRCXSO-LJQANCHMSA-N 480.506 0.507 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 334161070 SCBODCLFDMPUMA-LLVBAIKDSA-N 465.455 0.924 0 50 JCAA Cn1nc2c3c1CC[C@@H](C3)NC(=O)CN(CCc1ccccc1)C(=O)CCCNCCNC2=O 1857725730 KBQVDFYLPKJPBY-IBGZPJMESA-N 466.586 0.578 0 50 JCAA Cc1cnn(Cc2cn([C@@H](CCC(N)=O)C(=O)N3CCc4ccccc4[C@@H]3C(=O)O)nn2)c1 1875353785 GGHYQCXPHNIWNH-AZUAARDMSA-N 451.487 0.849 0 50 JCAA CC1(C(=O)O)CCN(C(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325896834 IKQBLJWSTPZANP-CQSZACIVSA-N 456.455 0.213 0 50 JCAA O=C1N[C@H](CCC(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)C(=O)Nc2ccccc21 886025212 DQICHWPRDZRSJO-LJQANCHMSA-N 477.587 0.782 0 50 JCAA COC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325899740 UTCHKTHSYBUOEH-CABCVRRESA-N 451.501 0.314 0 50 JCAA CC(=O)Nc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 245225764 MZWWEWDWLNUUCF-LXHROKJGSA-N 480.470 0.680 0 50 JCAA Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]3C[C@H]3c3ccccc3)[C@H]2SC1 239174547 QFJCOLLCUPTBTA-MOROJQBDSA-N 472.552 0.845 0 50 JCAA Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)N1CCc2ccccc21 729901613 HAZMJVPMKYRADM-UHFFFAOYSA-N 454.530 0.083 0 50 JCAA NS(=O)(=O)c1ccc(CN(C(=O)CCC(=O)O)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 100566716 ZHOFUCLZTNRFFX-QGZVFWFLSA-N 459.480 0.860 0 50 JCAA O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 760123555 ZRICGEIIBWLTFF-QFQXNSOFSA-N 490.516 0.891 0 50 JCAA CC1(C)C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@]2(C)[C@H]1[C@@H](O)C[C@]13C[C@@H](CC[C@@H]12)[C@@](C)(O)C3 1772820090 RGKNTHMUHXNDHJ-RHSADIBXSA-N 484.630 0.936 0 50 JCAA COc1ccc([C@H](CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c2c(O)n3ccccc3nc2=O)cc1 1776111538 DBOOGBWRHNDUIT-GVDBMIGSSA-N 473.507 0.205 0 50 JCAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@H](O)COc1ccc(Cl)cc1Cl 170624483 HPJXLJXNAAWMRU-LBPRGKRZSA-N 469.329 0.580 0 50 JCAA COC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 242687321 UFGDRADYRWUNPD-OUUKCGNVSA-N 481.454 0.508 0 50 JCAA Cn1nccc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325898055 QSWNYQKMDRFDJQ-HNNXBMFYSA-N 467.486 0.835 0 50 JCAA NC(=O)c1ccc(C(=O)N2CC3(CCC3)C[C@H]2CNC(=O)c2cc3n(n2)CCNC3=O)s1 1875361227 QKHGCWYXSMLRHG-LBPRGKRZSA-N 456.528 0.602 0 50 JCAA COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(C(=O)[C@H]1CNC(=O)C1)CC2 14889186 SOBKSQPHQVEHED-QGZVFWFLSA-N 465.506 0.702 0 50 JCAA O=C(OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 102138758 JARFLQGNRAJUDJ-LEAZDLGRSA-N 452.419 0.878 0 50 JCAA COC(=O)c1ccc2ncc(C(=O)OC)c(Nc3cccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4NC(C)=O)c3)c2c1 238900479 ISDCJFKNRUKWKH-YZCWTUELSA-N 555.540 0.874 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)O)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 242574953 NLQCFUUQXJHDPI-TWHPPBISSA-N 467.427 0.420 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)Cc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 244678521 IFFBJMVVZVNCMK-AMGKQAFBSA-N 465.455 0.428 0 50 JCAA CCN(CC)CCn1cc(C2(O)CN(C(=O)C34CC(NC(=O)OC(C)(C)C)(CO3)C4)C2)nn1 1875337858 HLUUMYIBJRDBTB-UHFFFAOYSA-N 464.567 0.476 0 50 JCAA COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O 34662892 FUCKCIVGBCBZNP-MRXNPFEDSA-N 480.949 0.870 0 50 JCAA investigational O=C1NCCN(C(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)[C@@H]1c1ccc(Br)cc1 2325829662 OZFIJADAOXBKDN-VQIMIIECSA-N 479.375 0.629 0 50 JCAA CC(=O)N1CSC[C@@H]1C(=O)N1C[C@@H](NC(=O)CNC(=O)c2ccoc2)CC2(CCOCC2)C1 1875322465 UNEKVZGBNHGYOI-ZWKOTPCHSA-N 478.571 0.445 0 50 JCAA O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)NCC(F)F)c3C2=O)C(=O)N1 2325898130 UDYWNTGPNLTUPZ-ZDUSSCGKSA-N 451.430 0.844 0 50 JCAA CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 251984911 GWCQPUMHZWNQBC-MENZVKOBSA-N 486.477 0.919 0 50 JCAA biogenic Cc1cccc(=O)n1CCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952858539 BCBCUYBWITXBQD-ICSRJNTNSA-N 493.524 0.152 0 50 JCAA O=C(CC[C@H]1NC(=O)NC1=O)N[C@@H]1CC[C@H]2C[C@H]1CN2C(=O)c1ccnc(-n2cccn2)c1 1875361233 QPLBVWCSWMDTOM-MWDXBVQZSA-N 451.487 0.365 0 50 JCAA Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccn3)CC2)cc1 20103234 CAIYWJUPQKLKKF-HXUWFJFHSA-N 450.543 0.868 0 50 JCAA C[C@H]1CN(C[C@@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)CCO1 1875351717 GFHADXBJASGTDF-JXFKEZNVSA-N 467.526 0.421 0 50 JCAA CN(CC(=O)N1CCN(C(=O)Cc2ccc(Cl)s2)CC1)C(=O)[C@@H]1CCN(C)S1(=O)=O 1875321932 BHRUNDOAPHFLMS-AWEZNQCLSA-N 477.008 0.107 0 50 JCAA COC(=O)[C@@H]1CCO[C@H]1C(=O)N[C@H](CNC(=O)C1(OC)CCOCC1)c1ccccc1OC 1875356235 LSKVHKFIFLXBGE-ZHALLVOQSA-N 464.515 0.742 0 50 JCAA C[C@@](O)(C(=O)N1CC(OC2CCN(C(=O)c3nc(O)nc(O)c3F)CC2)C1)C(F)(F)F 2325875961 HCHLSLALJOICHT-MRXNPFEDSA-N 452.361 0.172 0 50 JCAA CC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325899587 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COc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@@H]3N3[C@H](c4ccc(OC)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]4N23)cc1 229982078 MAUSLCIJLGNLSL-DRGMGAIOSA-N 490.516 0.999 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 242574952 NLQCFUUQXJHDPI-QFCZJPRCSA-N 467.427 0.420 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)=O)c(O)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 252444344 HFTVBIGGWJRPJC-OQEHDIDLSA-N 481.454 0.630 0 50 JCAA Cc1coc2c(C)c3oc(=O)c(CCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(C)c3cc12 252695004 SYTMAZQVOJFWGI-JYAXBFRTSA-N 477.510 0.291 0 50 JCAA biogenic C[C@H](NS(=O)(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)c1noc(Cc2ccccc2)n1 1875347285 SNVOHPZCHAWJNR-LBPRGKRZSA-N 456.484 0.646 0 50 JCAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CNC3CC3)C[C@@H]1NC2=O 1704318029 MQXVOBDOOPHSFS-REWPJTCUSA-N 494.548 0.844 0 50 JCAA COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 170624479 PVGWPUAFNMTRQE-GFCCVEGCSA-N 468.919 0.792 0 50 JCAA COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)cc1 906498430 DAQCJCHMFHFJSK-QFIPXVFZSA-N 488.522 0.828 0 50 JCAA C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2O 1530207 FQYGGFDZJFIDPU-YZYAEFBQSA-N 464.511 0.497 0 50 JCAA C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2O 253595527 FQYGGFDZJFIDPU-DGBCZISISA-N 464.511 0.497 0 50 JCAA COc1cc(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1O 334160420 DLAMVTNHYCYRIO-JRSUCEMESA-N 470.427 0.863 0 50 JCAA O=C(Nc1cccc(COCCOc2ccccc2)c1)C(=O)N1CCn2c(n[nH]c(=O)c2=O)C1 1875350829 BJRHAGHEOBOGNA-UHFFFAOYSA-N 465.466 0.508 0 50 JCAA CCOC(=S)S[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 25662945 DBVNLYWRONGHEH-RBGFHDKUSA-N 451.519 0.697 0 50 JCAA C[C@](O)(Cn1ccccc1=O)C(=O)N1CCOC[C@@H]1Cc1cn(C[C@H]2COc3ccccc3O2)nn1 1875358234 NWDQNXYHQNIHOD-RLSLOFABSA-N 495.536 0.501 0 50 JCAA NC(=O)C[C@@H](NC(=O)Cc1cccc(F)c1)C(=O)N1CCC[C@H](NS(=O)(=O)c2ccccc2)C1 1875321914 AULQEQSRMBOYSW-AZUAARDMSA-N 490.557 0.698 0 50 JCAA C[C@]1(C(=O)NC[C@H]2Cc3ccccc3CN2C(=O)C2(C(N)=O)CCC2)CCCNS1(=O)=O 1875322388 RBHZMZXTRPDLJS-DYESRHJHSA-N 462.572 0.184 0 50 JCAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)c4ccc5c(c4)CNC(=O)O5)ccc3C2=O)C(=O)N1 2325897480 XXERSWRWRSWJKI-MRXNPFEDSA-N 470.463 0.850 0 50 JCAA O=C1NC(=O)C2(CC(C(=O)NC[C@@H]3C[C@H]4CC[C@H]3N(C(=O)c3cccc5[nH]ncc35)C4)C2)N1 1875360419 HQIADCMQCXDHFG-VULWSTAMSA-N 450.499 0.908 0 50 JCAA CCCNC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)cnn1C 2732795 BEDYKXHTFMGJDZ-CQSZACIVSA-N 451.553 0.641 0 50 JCAA CN1N=C(C(=O)N2CC(=O)N(CC3CCOCC3)C[C@H](OCc3cccnc3)C2)CCC1=O 14540802 CQANYRIITLFBCK-IBGZPJMESA-N 457.531 0.672 0 50 JCAA O=C1CC[C@@H](N2Cc3c(C(=O)NCc4ccc(C(=O)N5CCOCC5)cc4)cccc3C2=O)C(=O)N1 2325886559 AJARLJJCXZTOKE-OAQYLSRUSA-N 490.516 0.850 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)[C@H]4CCCC(=O)N4)c3C2=O)C(=O)N1 2325897536 YSZWQTQELCSQSQ-HZPDHXFCSA-N 469.498 0.065 0 50 JCAA O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)N[C@H]1CCS(=O)(=O)C1 245256955 UONDVTWVTBCMGU-ULQDDVLXSA-N 471.601 0.191 0 50 JCAA COc1cc(OC)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 253530844 QUFQJZKVDGOCSA-GBCNUAAFSA-N 460.435 0.656 0 50 JCAA biogenic CN1CCN(S(=O)(=O)c2cccc(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)c2)CC1 919993833 FQBOGNJIBVSTDW-XMMPIXPASA-N 497.577 0.955 0 50 JCAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)c4ccc5c(c4)C(=O)NCC5)ccc3C2=O)C(=O)N1 2325896999 LYGADOGWTKHTPA-GOSISDBHSA-N 468.491 0.534 0 50 JCAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)[C@@H]1CNC(=O)C1)CC2 14972775 ZOQZAQLLZKVTCC-AWEZNQCLSA-N 459.524 0.839 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)/C=C/c2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 245225897 ZCIVOLQZDCPPQW-OWLWAPCESA-N 477.466 0.899 0 50 JCAA O=C(C(=O)N1CCN(S(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)CC1)N1CCOCC1 2325879189 LMPPTTSTSKIIDS-UHFFFAOYSA-N 468.532 0.641 0 50 JCAA COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C23CCC=CCCC12[C@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC 8386357 YXRHIFWDGQBKJK-HDSXZHSSSA-N 450.440 0.412 0 50 JCAA O=C(O[C@@H]1[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 19910977 FZFFWKZFQMIXKC-MTFMMBMASA-N 452.419 0.878 0 50 JCAA biogenic COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O 59735076 XCKMDTYMOHXUHG-SXFAUFNYSA-N 476.390 0.151 0 50 JCAA C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CN2C1=O 14731196 GUOGNZGMHNABFP-PKIAMQTDSA-N 451.405 0.470 0 50 JCAA COc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3N3[C@H](c4ccc(OC)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]4N23)cc1 1114611 MAUSLCIJLGNLSL-IUVRRTPNSA-N 490.516 0.999 0 50 JCAA NS(=O)(=O)CCNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)nc2ccccn2c1=O 2049513415 QVTHYYYBNHBBAB-ZDUSSCGKSA-N 460.468 0.056 0 50 JCAA Cn1cc(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4Cl)CCO3)CC2)cn1 253425366 CUKGHBSOVMFRBZ-KRWDZBQOSA-N 453.952 0.812 0 50 JCAA Cc1nn(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cc1Cl 952856232 BPZZVDHLJZVXAA-WMZOPIPTSA-N 486.920 0.450 0 50 JCAA NC(=O)c1ccc(/C=C/C(=O)N2[C@H]3CC[C@H]2CN(C(=O)CCN2C(=O)CCC2=O)CC3)cc1 1875360105 YWNDLRPMRJKRAK-YAOYHJNYSA-N 452.511 0.930 0 50 JCAA C[C@H]1C[C@H](C)CC2(C1)NC(=O)N(CC(=O)NS(=O)(=O)c1cccc(C(=O)N(C)C)c1)C2=O 2325820444 WJTNEPZIRMPEMY-KBPBESRZSA-N 464.544 0.940 0 50 JCAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Br)cc2)CC1 5313299 KMXUDNSATFFURW-CQSZACIVSA-N 493.362 0.378 0 50 JCAA O=C(N[C@@H]1COCC[C@@H]1NC(=O)[C@H]1CCc2cc(Br)ccc21)[C@@H](O)Cn1cncn1 2325878605 WADQXQYAYYYFCC-FJIDUMEYSA-N 478.347 0.521 0 50 JCAA CC(=O)N1CSC[C@@H]1C(=O)N1C[C@H](NC(=O)CNC(=O)c2ccoc2)CC2(CCOCC2)C1 1875322464 UNEKVZGBNHGYOI-QZTJIDSGSA-N 478.571 0.445 0 50 JCAA CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)C(=O)N=c2cc3n([nH]2)CCN(Cc2ccccc2)C3)[C@@H](O)C1 1875351601 BVHSHDLGXJOZDE-UXHICEINSA-N 498.584 0.746 0 50 JCAA CN1C(=O)C(C(c2cccc(F)c2)C2C(=O)N(C)C(=S)N(C)C2=O)C(=O)N(C)C1=S 1146889 LMDPCCVSNBQGNI-UHFFFAOYSA-N 450.517 0.572 0 50 JCAA Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1 13732633 AJIWERQHPCCTMT-LJQANCHMSA-N 451.531 0.263 0 50 JCAA O=C1NCCN(C(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)[C@H]1c1ccc(Br)cc1 2325829660 OZFIJADAOXBKDN-LPHOPBHVSA-N 479.375 0.629 0 50 JCAA COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 12196209 PZIVAKZSZUJYKW-KRWDZBQOSA-N 496.564 0.895 0 50 JCAA Cc1ccc(S(=O)(=O)C[C@@H](C)N2CCOCC2)c(S(=O)(=O)C[C@@H](C)N2CCOCC2)c1 19868870 BUGJLXGPMABGLC-RTBURBONSA-N 474.645 0.984 0 50 JCAA O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 19879123 JARFLQGNRAJUDJ-VBSBHUPXSA-N 452.419 0.878 0 50 JCAA O=C(NCCc1nncn1C1CC1)c1ccc(-n2cc([C@@](O)(C(=O)O)C(F)(F)F)nn2)cn1 1875353905 KIRJZGTUGLTUSB-QGZVFWFLSA-N 466.380 0.396 0 50 JCAA CCOC(=O)c1c(-c2ccccc2)nnn1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 720020 WNUDZKBTTIKVLD-UHFFFAOYSA-N 466.502 0.969 0 50 JCAA CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1SCCN1C(C)=O 247910406 DIWNHLYTNUKILP-VYJAJWGXSA-N 491.515 0.198 0 50 JCAA CS(=O)(=O)c1ccc(C(=O)C2C(=O)[C@@H](O)C[C@H](O)C2=O)c(Cl)c1COCC(F)(F)F 101234462 KGPIRVWYAUCFAI-UWVGGRQHSA-N 472.821 0.885 0 50 JCAA NC(=O)c1ccc(/C=C/C(=O)N2CCC[C@]3(CCN(C(=O)CN4C(=O)CCC4=O)C3)C2)cc1 1875360924 NSCRFCJTUYKQJT-BSBODGDASA-N 452.511 0.789 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCC[C@](O)(C(F)(F)F)C4)cccc3C2=O)C(=O)N1 2325896703 DTTCBOCQWMJACA-JLTOFOAXSA-N 469.416 0.742 0 50 JCAA C[C@H]1CN(C[C@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)CCO1 1875351718 GFHADXBJASGTDF-OXJNMPFZSA-N 467.526 0.421 0 50 JCAA O=C(CC[C@H]1NC(=O)NC1=O)N[C@H]1CC[C@H]2C[C@H]1CN2C(=O)c1ccnc(-n2cccn2)c1 1875361231 QPLBVWCSWMDTOM-LUKYLMHMSA-N 451.487 0.365 0 50 JCAA OC[C@H]1O[C@@H](n2cnc3c(NC[C@@H](O)COc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O 3918035 DIWZLEHFHZUKRM-GJTFHPQTSA-N 467.482 0.443 0 50 JCAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)cn1 13960137 HMBUYHPZUVESRQ-MRXNPFEDSA-N 497.599 0.480 0 50 JCAA COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O 31158282 NAQNISJXKDSYJD-DHWIRCOFSA-N 478.406 0.497 0 50 JCAA biogenic,in-vitro O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 242338931 ZDQMNEQFKZCPED-WMZOPIPTSA-N 473.592 0.558 0 50 JCAA CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@H]1NC(=O)c2ccccc2NC1=O 886025710 WKLKCLHTPHVEPH-MSOLQXFVSA-N 466.494 0.844 0 50 JCAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)c3conc3C3(CN)CC3)c(Br)cc21 2325825542 UOBMPXUUKTWKEF-UHFFFAOYSA-N 484.332 0.737 0 50 JCAA O=C(COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)NCc1cccc(C(=O)O)c1 2325896765 GIYXYVJKOCEOMR-KRWDZBQOSA-N 451.435 0.841 0 50 JCAA CCn1ccc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325897714 FUKZFTAUEZKINT-MRXNPFEDSA-N 481.513 0.740 0 50 JCAA COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c(O)c1OC 40865690 FFRYQAOUWMJQCX-LTGKLFRMSA-N 492.433 0.067 0 50 JCAA O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1 257373260 SZGVJLCXTSBVKL-UHFFFAOYSA-N 479.874 0.702 0 50 JCAA O=C(O)CCOCCOCCOCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1501018260 QBYOEHKZQIFBGV-MRXNPFEDSA-N 477.470 0.024 0 50 JCAA CC(C)N1[C@H]2O[C@H]([C@@H]3O[C@H]4[C@@H](O3)N(C(C)C)S(=O)(=O)N4C(C)C)O[C@H]2N(C(C)C)S1(=O)=O 239439015 ZIEDAKIIJRZKNM-COYYTBTLSA-N 498.624 0.395 0 50 JCAA O=C(CC[C@@H]1NC(=O)NC1=O)N[C@@H]1CC[C@H]2C[C@H]1CN2C(=O)c1ccnc(-n2cccn2)c1 1875361234 QPLBVWCSWMDTOM-NXOAAHMSSA-N 451.487 0.365 0 50 JCAA COC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C 55560095 PMOSEBKECIMMLC-UHFFFAOYSA-N 460.922 0.582 0 50 JCAA O=C1CCN(CCNS(=O)(=O)Cc2ccon2)C(=O)N1C[C@H]1CC(=O)N(c2ccccc2)C1 1875322277 OECOLFIGLPSHAI-INIZCTEOSA-N 475.527 0.801 0 50 JCAA CN(C)C(=O)C[C@]1(O)CCCN(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 1875341887 MUOGUYGROTZYTB-JOCHJYFZSA-N 482.603 0.363 0 50 JCAA CCCN1[C@H]2OC([C@H]3O[C@H]4[C@@H](O3)N(CCC)S(=O)(=O)N4CCC)O[C@@H]2N(CCC)S1(=O)=O 245236930 WTXJUPLAFYQRIQ-FDPKGLCPSA-N 498.624 0.401 0 50 JCAA COc1cc(OC)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 245256539 QUFQJZKVDGOCSA-COWRSKPRSA-N 460.435 0.656 0 50 JCAA biogenic O=C1N[C@H](CC(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)C(=O)Nc2ccccc21 886025746 YWTYXFPHPNHCSZ-GOSISDBHSA-N 463.560 0.392 0 50 JCAA CN(C)c1ccc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)nc1 2325895841 KZBAKRRBIBFLIK-IBGZPJMESA-N 463.494 0.911 0 50 JCAA O=C1CC[C@@H](N2Cc3ccc(CN=c4ccc5nnc(C(F)(F)F)n5[nH]4)cc3C2=O)C(=O)N1 2325897851 KPOZFWIOLXKOSA-CYBMUJFWSA-N 459.388 0.938 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 334161071 SCBODCLFDMPUMA-OQEHDIDLSA-N 465.455 0.924 0 50 JCAA COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)Cn3ccnc3)C[C@@H]1NC2=O 952855890 LZWAMRLQLLADTB-PXNSSMCTSA-N 467.486 0.102 0 50 JCAA O=C1N[C@H]2CN(C(=O)CCc3ccccn3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952856576 OUXSLIUJVGUHFE-ICSRJNTNSA-N 463.498 0.619 0 50 JCAA O=C(NCCN1Cc2ccccc2OCC1=O)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1154700998 YABLXTLLGIYWHR-AZUAARDMSA-N 455.486 0.867 0 50 JCAA C[C@](O)(C(=O)N1CC(OC2CCN(C(=O)c3nc(O)nc(O)c3F)CC2)C1)C(F)(F)F 2325875960 HCHLSLALJOICHT-INIZCTEOSA-N 452.361 0.172 0 50 JCAA O=C1CC[C@H](N2Cc3c(OCC(=O)N[C@H](Cc4ccncc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897212 RBUJYBLCORYLHY-SJORKVTESA-N 466.450 0.034 0 50 JCAA Nc1nc2c(nc(SCc3ccccc3Br)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 8788830 XOBSYPQOVFJWKI-SDBHATRESA-N 484.332 0.368 0 50 JCAA biogenic COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O 13549762 GAMYVSCDDLXAQW-VOFPXKNKSA-N 462.407 0.059 0 50 JCAA O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 247949085 RVLFQUZVJBHSLB-WMZOPIPTSA-N 459.565 0.310 0 50 JCAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)c4cccnc4-n4cncn4)cc3C2=O)C(=O)N1 2325895257 LYEVMGBURSPECP-SFHVURJKSA-N 487.476 0.426 0 50 JCAA CCS(=O)(=O)CCS[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 238997448 AGYBQBUPPJQKDM-ILOCAZANSA-N 484.545 0.237 0 50 JCAA O=C1CC[C@H](N2Cc3c(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897531 YRCYFRAGDXATQN-MSOLQXFVSA-N 465.462 0.639 0 50 JCAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)(c2ccccc2F)C1=O 12213373 BMMSQZUQTFLKQR-CJAUYULYSA-N 489.544 0.956 0 50 JCAA CC(C)OCCCNC(=O)C(=O)NCc1cccc(CNC(=O)C(=O)NCCCOC(C)C)c1 12382723 OWVDAGKRMXZLHV-UHFFFAOYSA-N 478.590 0.782 0 50 JCAA O=C(NC1(c2ccccc2)CN(C(=O)c2ccc3nnn(O)c3c2)C1)c1ccc2nnnn2c1 1875359112 UWHBHEGDMNQILG-UHFFFAOYSA-N 455.438 0.888 0 50 JCAA C[C@]1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O 1321290051 QGDVTSKJWWKJRQ-XMMPIXPASA-N 459.462 0.995 0 50 JCAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N1CCN(CCO)CC1 245255648 JVBDONNETOIAOY-UFYCRDLUSA-N 480.631 0.413 0 50 JCAA COCCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCN3CCC[C@H]3C1)c(=O)n2Cc1ccccc1 252511520 HOZSXKFFQYFFRO-PMACEKPBSA-N 480.569 0.797 0 50 JCAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)Cn1cncn1)CC2 14974342 LVZJCJALKNVIMW-UHFFFAOYSA-N 457.512 0.994 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 242574954 NLQCFUUQXJHDPI-WVXKDWSHSA-N 467.427 0.420 0 50 JCAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)C3(CO)CC3)C[C@@H]1NC2=O 1704316737 ABTZQBYHWJWWMT-UGKGYDQZSA-N 495.532 0.865 0 50 JCAA O=C1CCCN(C(=O)c2ccn3ncnc3c2)CCCNC(=O)c2ncccc2OCCN1 1857702450 BRKBLQYEZHNNSM-UHFFFAOYSA-N 451.487 0.675 0 50 JCAA CCN(CC)S(=O)(=O)CC(=O)NCC[C@H]1CSCCN1C(=O)[C@H]1CCCN1C(C)=O 1875322242 MZMQURGYVNBRAT-DLBZAZTESA-N 462.638 0.119 0 50 JCAA O=C(O)Cc1ccccc1NC(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325897144 PJQXJEAAHJMWEA-MRXNPFEDSA-N 464.434 0.766 0 50 JCAA N=C(NCc1ccccc1OCC(=O)NC[C@@H]1CCCO1)N1CCN(c2ncccn2)CC1 849059020 CGPOZVPEPHGQRE-IBGZPJMESA-N 453.547 0.997 0 50 JCAA C[C@]1(CO)C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@](C)(O)C3 248032978 QCOICVPTIKZOPU-VBGZXGLASA-N 484.630 0.938 0 50 JCAA biogenic O=C(c1sccc1S(=O)(=O)N1CCSCC1)N1CCC(N2C(=O)COCC2=O)CC1 1875322113 IPWBLNVYZMOYSH-UHFFFAOYSA-N 473.598 0.476 0 50 JCAA CC(=O)NC1(CC(=O)N[C@H]2CCS(=O)(=O)C23CN(C(=O)CCc2nccs2)C3)CC1 1875345632 DPJIHEZZRMGQFK-AWEZNQCLSA-N 454.574 0.019 0 50 JCAA NC(=O)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@H](c1cn(CC(=O)O)nn1)C1CCOCC1 1875357082 ZNLURWZBPCHIEW-BEFAXECRSA-N 492.920 0.274 0 50 JCAA O=S(=O)(c1cccc2nonc12)N1CCCN(S(=O)(=O)c2cccc3nonc23)CC1 2787951 FDWHLQYELYQVSK-UHFFFAOYSA-N 464.485 0.844 0 50 JCAA Cc1ccccc1OC[C@@H](O)Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C 5358423 ZEVVDQUUGVZHMS-KRWDZBQOSA-N 467.530 0.881 0 50 JCAA COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)[C@H](C)O)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704321764 YRHXEEZFXNCPPV-ZWOKBUDYSA-N 476.574 0.079 0 50 JCAA O=C1CC[C@H](N2Cc3c(OCC(=O)Nc4ccc5c(c4)CNCCO5)cccc3C2=O)C(=O)N1 2325896614 BGLUTPCRUGFRTC-SFHVURJKSA-N 464.478 0.947 0 50 JCAA Cn1ccc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325898082 RTFDVYHPWSWIHS-OAHLLOKOSA-N 467.486 0.257 0 50 JCAA O=C1CC[C@H](N2Cc3cc(-n4cc(C(=O)N5CC(O)(c6ccccc6)C5)nn4)ccc3C2=O)C(=O)N1 2325898664 RSINWVKOISFYNX-FQEVSTJZSA-N 486.488 0.372 0 50 JCAA N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O 44667951 ZWWMEDURALZMEV-NSHDSACASA-N 497.584 1.000 0 50 JCAA in-vitro CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1857525757 GWCQPUMHZWNQBC-NZURDFQBSA-N 486.477 0.919 0 50 JCAA CCc1c(C(=O)N2CCS(=O)(=O)C[C@@H]2c2cnn(CC)c2)cnc2c1c(=O)n(C)c(=O)n2C 1875343017 CPFQGDCNMAZHCY-MRXNPFEDSA-N 474.543 0.023 0 50 JCAA CC(=O)Nc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1 245256788 SXVWYHCCOMVYBH-LLVBAIKDSA-N 480.470 0.680 0 50 JCAA CN1CCN([C@@H]2CCN(C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)C2)CC1 1875341963 QMLPGJDMQHSIPU-OAQYLSRUSA-N 465.620 0.380 0 50 JCAA O=C(Cn1cc(Cl)c(O)nc1=O)N1CCC(Cn2cc(C[C@H](O)c3ccccn3)nn2)CC1 1875357897 BCJUJKMYFGBSNH-SFHVURJKSA-N 473.921 0.804 0 50 JCAA NS(=O)(=O)c1ccc(CCN[C@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)cc1 18122205 HQTMFDHCJBZRIH-FQEVSTJZSA-N 470.551 0.921 0 50 JCAA CC(=O)N[C@H](C)C(=O)NS(=O)(=O)c1ccc(C(=O)N2CCO[C@@](C)(C3CC3)C2)c(F)c1 1875342270 HXWKWRBEVMPIQO-MPBGBICISA-N 455.508 0.796 0 50 JCAA NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 9212671 CNKBMTKICGGSCQ-ACRUOGEOSA-N 456.543 0.688 0 50 JCAA CC(C)C[C@H]1NC(=O)[C@@H]2C[C@@H](CN2C)NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC1=O 952856999 GCCVAQWAYPYOGQ-WMQCIHAUSA-N 483.573 0.320 0 50 JCAA CCOC(=O)c1nc(N2CCN(C(=O)c3nn(-c4ccccc4)cc3CCCO)CC2)nc(=N)[nH]1 1875352304 BAPMQOFHSWSVHX-UHFFFAOYSA-N 480.529 0.534 0 50 JCAA COC(=O)CN[C@@H]1c2ccccc2C(=O)N1CCN1C(=O)c2ccccc2[C@H]1NCC(=O)OC 334162658 DTLLWGVXIUUDPJ-VXKWHMMOSA-N 466.494 0.821 0 50 JCAA CC(=O)NC1(CC(=O)N[C@@H]2CCS(=O)(=O)C23CN(C(=O)CCc2nccs2)C3)CC1 1875345633 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O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)[C@@H]1CCc2nnc(O)n2C1)c1cccnc1F 1875389742 ZZBGQYSOJILFNI-CABCVRRESA-N 458.494 0.908 0 50 JCAA CN(C)S(=O)(=O)c1ccc(Sc2nc(=NC[C@@H]3CCCO3)[nH]c(=NC[C@@H]3CCCO3)[nH]2)nc1 1875391150 NFUNZMMQEPLQKN-GJZGRUSLSA-N 495.631 0.694 0 50 JCAA Cc1cn2c(C(=O)N[C@@H]3Cc4ccccc4[C@H]3NC(=O)[C@@H]3CC(=O)NC(=O)N3)cnc2s1 2325850629 DBLYWVKFAKTIGA-JKIFEVAISA-N 452.496 0.814 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 239296822 DLKRIXVLJJCBNV-PWIGDYEPSA-N 451.428 0.500 0 50 JCAA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O 257358037 RICIHPWBVUXZED-CABCVRRESA-N 452.468 0.593 0 50 JCAA Cc1nc(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cs1 952857995 YZBZALPXMFBQSU-WMZOPIPTSA-N 469.527 0.599 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)c4cncc5nc(O)[nH]c45)cc3C2=O)C(=O)N1 2325895307 WPULEMRWWUPKGC-MRXNPFEDSA-N 476.449 0.427 0 50 JCAA O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 1089438 ITFBBHLROBPHEW-UHFFFAOYSA-N 450.494 0.735 0 50 JCAA Cc1nccn1CCCN1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952862515 ARGBDRJAOFXNNH-ICSRJNTNSA-N 452.519 0.660 0 50 JCAA O=C1CC[C@@H](N2Cc3c(NCC(=O)N4CCN(C(=O)c5ccccc5)CC4)cccc3C2=O)C(=O)N1 2325897032 MROWCMCOUDCMPS-OAQYLSRUSA-N 489.532 0.844 0 50 JCAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCN(C)CC3)CC2)cc1 245255629 JJSSHFVEZQZBOW-WGSAOQKQSA-N 450.605 0.970 0 50 JCAA O=C1NCCN(C(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)[C@@H]1c1ccc(Br)cc1 2325829661 OZFIJADAOXBKDN-QFBILLFUSA-N 479.375 0.629 0 50 JCAA O=C1CC[C@H](N2Cc3cc(NC(=O)N[C@]4(c5ncccn5)CCOC4)ccc3C2=O)C(=O)N1 2325897076 NWZSUAUUSULGQG-KSFYIVLOSA-N 450.455 0.675 0 50 JCAA O=C(N[C@H]1CCOC[C@H]1NC(=O)[C@H](O)Cn1cncn1)[C@H]1CCc2cc(Br)ccc21 2325878606 WADQXQYAYYYFCC-WNRNVDISSA-N 478.347 0.521 0 50 JCAA CC1(C)COc2c(S(=O)(=O)Nc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)cnn2C1 2325895663 GGJWBHWENTXSNL-HNNXBMFYSA-N 473.511 0.864 0 50 JCAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 239433597 YCDLVTWRPTYDJW-MERXZDIISA-N 451.428 0.500 0 50 JCAA CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@@H]2CN(Cc3ccccn3)C[C@@H]2CC1=O 952865361 PJXOSNXJJHEXKG-LAUBAEHRSA-N 476.541 0.148 0 50 JCAA CC(=O)Oc1ccccc1-c1nc2s/c(=C3\C(=O)N(CC(N)=O)c4ccccc43)c(=O)n2n1 2678178 FAMBMYDWQYPEPT-ZCXUNETKSA-N 461.459 0.493 0 50 JCAA C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)CNC(=O)Cc1ccc(O)cc1 726821573 KWCPNMJSPOEWNX-CYBMUJFWSA-N 461.496 0.219 0 50 JCAA O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 1857524699 BAIAFWNWTHLWBX-GMISPTPDSA-N 458.419 0.410 0 50 JCAA biogenic NS(=O)(=O)c1ccc(C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325895255 LQURDILSMPJHKN-SFHVURJKSA-N 498.517 0.098 0 50 JCAA CS(=O)(=O)c1ccc(=NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]c1 2325896376 XHWKLORYIPLOJT-KRWDZBQOSA-N 470.507 0.353 0 50 JCAA 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Cn1ccnc1[C@]1(CNC(=O)c2c(Cl)cc(S(C)(=O)=O)cc2Cl)NC(=O)NC1=O 1875328597 ARRCPVAFWHPNAW-INIZCTEOSA-N 460.299 0.595 0 50 JCAA COc1ccc(S(=O)(=O)NC[C@H]2[C@H]3CN(C(=O)c4ccn(C)c(=O)c4)C[C@]34CC[C@H]2O4)cc1 1875251341 ZSCQXLXIRUIQCW-DZCCDHAISA-N 473.551 0.992 0 50 JCAA C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](C)O[C@H]2O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@]32C)[C@H](O)[C@H](O)[C@H]1O 238808913 FHKHGNFKBPFJCB-LYLKFOBISA-N 855.028 0.852 0 50 JCAA biogenic,in-vitro COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 245257188 WRFXKVHBAWAHLK-OOYIDZMOSA-N 495.481 0.933 0 50 JCAA CCn1ccc(C(=O)N[C@@H](CC(=O)O)Cc2cn(-c3cccc(S(C)(=O)=O)c3)nn2)cc1=O 1875355298 GLHCSRJEUJBZAB-OAHLLOKOSA-N 473.511 0.668 0 50 JCAA O=C(c1cc(O)ncn1)N1CCC([C@@H]2CCCN(C(=O)[C@@H]3CCc4nnc(O)n4C3)C2)CC1 1875360318 FLFCREIEMLPCGU-HZPDHXFCSA-N 455.519 0.833 0 50 JCAA COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O 15657768 DUBPGEJGGVZKDD-PFKOEMKTSA-N 488.445 0.924 0 50 JCAA endogenous,in-man CCCN1[C@H]2O[C@H]3O[C@@H]4[C@@H](O[C@H]3O[C@H]2N(CCC)S1(=O)=O)N(CCC)S(=O)(=O)N4CCC 239339170 LUAZQEDITOXMFD-BLONOQDTSA-N 498.624 0.401 0 50 JCAA CN1N=C(C(=O)N2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3cccnc3)C2)CCC1=O 14540803 CQANYRIITLFBCK-LJQANCHMSA-N 457.531 0.672 0 50 JCAA CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12 1775977545 VFQSFJCDOYJZGA-RDGPPVDQSA-N 466.494 0.824 0 50 JCAA CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 5358245 CSPDZWLXUHYKRC-MRXNPFEDSA-N 474.562 0.636 0 50 JCAA C[C@]1(C(=O)NC[C@@H]2Cc3ccccc3CN2C(=O)C2(C(N)=O)CCC2)CCCNS1(=O)=O 1875322389 RBHZMZXTRPDLJS-LAUBAEHRSA-N 462.572 0.184 0 50 JCAA O=C1CC[C@H](N2Cc3c(cccc3S(=O)(=O)N3CCCN(c4ccccn4)CC3)C2=O)C(=O)N1 2325899440 DUDQJMSTBIODRO-SFHVURJKSA-N 483.550 0.744 0 50 JCAA CCS(=O)(=O)N(C)CC(=O)N1CCO[C@@H](CNC(=O)c2cc(Cl)c(N)cc2F)C1 1875362382 CDIUFVHHGOTBBZ-NSHDSACASA-N 450.920 0.300 0 50 JCAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2Cc1cccc(Br)c1 1267622 RFHGLKRZXZGSHI-UHFFFAOYSA-N 463.336 0.348 0 50 JCAA C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N(C)CCCN1C(=O)c2ccccc2C1=O 1875321900 AKYGNUHEVYGQTN-AWEZNQCLSA-N 472.523 0.597 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCN=c4ncnc5[nH][nH]cc4-5)c3C2=O)C(=O)N1 2325897590 ZTWUEOMPOPFMBS-OAHLLOKOSA-N 462.470 0.432 0 50 JCAA CCS(=O)(=O)CCS[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 238997449 AGYBQBUPPJQKDM-WKULXVSPSA-N 484.545 0.237 0 50 JCAA CN(C)[C@@H](CO)C(=O)N1CCCC[C@@H]1CNC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)CC(C)(C)C 2325874302 HRPXPNFCTIJMAB-AABGKKOBSA-N 495.665 0.340 0 50 JCAA CCc1n[nH]c(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)s1 2325897955 NWPIHSAQFSECMR-CQSZACIVSA-N 499.553 0.937 0 50 JCAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cnn(C)c4)[C@H]3SC2)s1 2784106 FOSIKGJBSWWILV-QMTHXVAHSA-N 452.543 0.725 0 50 JCAA C[C@]1(O)CCCN(C(=O)c2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)CC1 2325898454 DCPKASUWGPBRHF-MBSDFSHPSA-N 466.498 0.405 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2N)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 334160655 JMPFYZYAZIBFIO-HZVKZAKPSA-N 466.443 0.082 0 50 JCAA O=C(NOC[C@H](O)CO)c1cnc2ncnn2c1Nc1ccc(I)cc1F 2325815436 NFBVKMJIDBRQJP-SECBINFHSA-N 488.217 0.626 0 50 JCAA CCN(CC)C(=O)N1CCN(S(=O)(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325899457 FLOJCIRJDUBQDZ-QGZVFWFLSA-N 491.570 0.216 0 50 JCAA COC(=O)c1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253497800 ZEFPWGPRJNASSL-SXFAUFNYSA-N 482.438 0.935 0 50 JCAA biogenic O=C(c1cc(O)ncn1)N1CCC([C@H]2CCCN(C(=O)[C@@H]3CCc4nnc(O)n4C3)C2)CC1 1875360319 FLFCREIEMLPCGU-JKSUJKDBSA-N 455.519 0.833 0 50 JCAA COc1cc(O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1O 334160421 DLAMVTNHYCYRIO-WHZJULEDSA-N 470.427 0.863 0 50 JCAA CC(=O)Nc1cnccc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325896239 UVKSJOZPHLTJQZ-LJQANCHMSA-N 477.477 0.804 0 50 JCAA C[C@@H](NS(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C 2325899256 XUWABTYFWROLOI-BXUZGUMPSA-N 451.501 0.456 0 50 JCAA Cc1nnnn1-c1ccc(F)c(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(C(N)=O)c3)C2=O)c1 2325842819 JICPGKCEHVRXFJ-NRFANRHFSA-N 466.433 0.614 0 50 JCAA COc1c(OC[C@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21 165923973 JGNRMIWLBBNSMU-QGZVFWFLSA-N 494.552 0.964 0 50 JCAA Cn1ncc(N)c1C(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325896909 KDFTWTSBEAPIHV-HNNXBMFYSA-N 467.486 0.026 0 50 JCAA NS(=O)(=O)CCNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)n2ccccc2nc1=O 1857526946 SYGZWJWTIXCZSV-CYBMUJFWSA-N 460.468 0.056 0 50 JCAA CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857524768 CDLMQSSFJCERSO-VIYGXFRKSA-N 452.412 0.961 0 50 JCAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(c3nccc(=N)[nH]3)C[C@@H]1NC2=O 2356162353 IMJDLBYHJPATLL-RXVVDRJESA-N 490.520 0.973 0 50 JCAA COc1coc(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cc1=O 952864790 MALIUHZHLWPUOC-LPHOPBHVSA-N 468.470 0.227 0 50 JCAA CC1(C)CCc2cc3c4c(c(=O)oc3c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O1)CCCC4 1857525496 UVGZFIJRJBXEFQ-GJLUTBBRSA-N 462.495 0.954 0 50 JCAA CN1CCN(C(=O)c2cn(CCN(C)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)nn2)CC1 14996885 ICDAXRYREVZLNX-UHFFFAOYSA-N 476.481 0.885 0 50 JCAA Cn1ccc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325898081 RTFDVYHPWSWIHS-HNNXBMFYSA-N 467.486 0.257 0 50 JCAA COc1ccc(C(=O)[C@H](NCCS(=O)(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1 1776111533 CXUMNBCBENPYCR-SFHVURJKSA-N 466.512 0.838 0 50 JCAA Nc1nc(O)c2nc(SCc3ccccc3Br)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 239433349 XOBSYPQOVFJWKI-JDTTZNEISA-N 484.332 0.780 0 50 JCAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 1775984670 DAWHFJMVWWCEIH-BTMIILLNSA-N 472.446 0.930 0 50 JCAA biogenic O=C(NC[C@H]1CN(C(=O)c2cccn3nnnc23)Cc2ccccc21)[C@@H]1CCc2nnnn2C1 1875360001 WDOOKJBLYLSAMU-CVEARBPZSA-N 458.486 0.229 0 50 JCAA COC(=O)[C@H](NS(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)c1ccccc1 2325899781 XIQMQUBFWHFKSS-VQIMIIECSA-N 471.491 0.640 0 50 JCAA COc1ccccc1[C@@H](CNC(=O)[C@H]1CCN(C)C(=O)C1)NC(=O)CNC(=O)N1CCCC1 1875334303 JACYERNBWDFXOC-FUHWJXTLSA-N 459.547 0.643 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N[C@H](C(=O)O)c4ccccc4)cccc3C2=O)C(=O)N1 2325896926 KPGMEIKWWHTXOT-UZLBHIALSA-N 451.435 0.769 0 50 JCAA CC(C)N1[C@H]2O[C@@H](C3O[C@@H]4[C@@H](O3)N(C(C)C)S(=O)(=O)N4C(C)C)O[C@H]2N(C(C)C)S1(=O)=O 239439017 ZIEDAKIIJRZKNM-JLOCXQCDSA-N 498.624 0.395 0 50 JCAA O=C(CC[C@@H]1NC(=O)NC1=O)N[C@H]1CC[C@H]2C[C@H]1CN2C(=O)c1ccnc(-n2cccn2)c1 1875361236 QPLBVWCSWMDTOM-QAETUUGQSA-N 451.487 0.365 0 50 JCAA CC(C)(C)OC(=O)N(CCOCCOCCOCCO)CCOCCOCCOCCO 585672457 KKRPLRNWLDABDZ-UHFFFAOYSA-N 469.572 0.308 0 50 JCAA COCC(C)(C)C(=O)N1C[C@@H]2NC(=O)c3ccc(OC)c(c3)OCCn3cc(nn3)CO[C@H]2C1 952864119 YAEFLSJLOSAMAQ-PXNSSMCTSA-N 473.530 0.878 0 50 JCAA Cc1cccc(NC(=O)NC[C@@H]2CCN(C(=O)C[C@H]3Cn4cnc(C(N)=O)c4NC3=O)C2)c1 2325872490 ACBZFVQHZRMBEJ-GJZGRUSLSA-N 453.503 0.919 0 50 JCAA O=C(N[C@H]1CC[C@H]2CCN(C(=O)c3noc4c3COCC4)[C@H]1C2)[C@H]1CCn2c(O)nnc2C1 1875359842 RFLMLRHFYFTUAK-SDADXPQNSA-N 456.503 0.806 0 50 JCAA COCC1(c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)n2)CCOCC1 1875345860 LAYCTBJZQKYZIE-UHFFFAOYSA-N 493.542 0.136 0 50 JCAA NC(=O)c1cn(CCC(=O)N(CCCn2cc(-c3ccsc3)nn2)C2CC2)c(=O)nc1O 2325826240 VMKNPSACRRZVCD-UHFFFAOYSA-N 457.516 0.839 0 50 JCAA COc1ccc(OC[C@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 13204532 PPBXARFHHYIWBO-OAHLLOKOSA-N 469.502 0.571 0 50 JCAA CCCc1ncncc1C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952864634 YEJMJNPYCMNJEM-ICSRJNTNSA-N 478.513 0.648 0 50 JCAA O=C(O)CC1CCN(C(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325896808 HMDTYQVDDCJELI-OAHLLOKOSA-N 456.455 0.213 0 50 JCAA O=S1(=O)CC[C@H](N(CCCN2CCOCC2)S(=O)(=O)c2cnn(C3CCCC3)c2)C1 1875317457 XUAWEOAOIJUHIU-SFHVURJKSA-N 460.622 0.898 0 50 JCAA Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccc(O)cc1)CC2=O 238783645 WBNRHHBGMFXQKL-HMFSKKNISA-N 462.451 0.600 0 50 JCAA biogenic Cn1ccnc1[C@@]1(CNC(=O)c2c(Cl)cc(S(C)(=O)=O)cc2Cl)NC(=O)NC1=O 1875328598 ARRCPVAFWHPNAW-MRXNPFEDSA-N 460.299 0.595 0 50 JCAA CCCCCc1cn(CC2(O)CCN(C(=O)CCc3nc4c(O)nc(=O)n(C)c4[nH]3)CC2)nn1 1875357937 CAWXNCLHWXPACY-UHFFFAOYSA-N 472.550 0.673 0 50 JCAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O 95595102 BSPZFJDYQHDZNR-YLAKUSLOSA-N 485.559 0.545 0 50 JCAA CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(C)C)C(=O)O 1830535 KITUNTLZXUHISK-KVVCQVIGSA-N 472.535 0.749 0 50 JCAA biogenic O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc(Oc2ccc(C(=O)Nc3c[nH]c(=O)[nH]c3=O)cc2)cc1 2924916 BVPWBEAYLSUMAY-UHFFFAOYSA-N 476.405 0.737 0 50 JCAA O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)N1CCN(c2ccccc2)CC1 9291056 IUHLDUKXVXRQHU-UHFFFAOYSA-N 485.614 0.986 0 50 JCAA CC1(C)C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C[C@]2(C)[C@@H]1[C@@H](O)C[C@@]13C[C@H](CC[C@@H]21)[C@](C)(O)C3 247932847 RGKNTHMUHXNDHJ-ATPHZKFFSA-N 484.630 0.936 0 50 JCAA biogenic O=[P@@](O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 253496191 SPFCOGVDMJGDCL-XQZGEAEESA-N 488.611 0.266 0 50 JCAA CN(Cc1cccc(CNC(=O)[C@@H]2CC(=O)NC(=O)N2)c1)C(=O)c1n[nH]c2c1CCSC2 2325850707 FUSUXEKNBNKVOE-HNNXBMFYSA-N 456.528 0.686 0 50 JCAA O=C(O)Cc1ccccc1NC(=O)CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325897143 PJQXJEAAHJMWEA-INIZCTEOSA-N 464.434 0.766 0 50 JCAA Cc1nc2c(c(O)nn2C)c(C)c1CC(=O)N1CCC[C@@H](NC(=O)C(F)(F)F)[C@H]1C(=O)O 1875351294 QOVYZXQOTKVGND-RISCZKNCSA-N 457.409 0.956 0 50 JCAA Cn1cc(N2CCC[C@@H](NC(=O)c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)C2)cn1 2325896442 YNOBRPWSISTVQC-APWZRJJASA-N 450.499 0.580 0 50 JCAA CC(=O)NCCc1cn(CC(C)(C)CNC(=O)[C@H]2[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]3C=C[C@H]2C)nn1 2325851184 RGXOWALZRWMAFR-XWPNQZOQSA-N 472.590 0.931 0 50 JCAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CNC(=O)Cn1nnc2ccccc2c1=O 409413249 GGYXLOSIRUHODK-GHTZIAJQSA-N 470.574 0.647 0 50 JCAA biogenic CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC=O)C(=O)O 4544542 BSSXRCLBQLQBOD-IKGGRYGDSA-N 455.602 0.904 0 50 JCAA C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 253385016 QZJXOAXJLCTDBY-ZBLHGYTHSA-N 464.316 0.729 0 50 JCAA COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@]23CCC=CCC[C@@]12[C@@H](C(=O)OC)C(=O)[C@@H]3C(=O)OC 247869293 YXRHIFWDGQBKJK-SYPZBIJBSA-N 450.440 0.412 0 50 JCAA O=C(O)c1ncc(-c2cn(Cc3ccc(C(=O)NCCOC4CCS(=O)(=O)CC4)o3)nn2)cn1 1875355214 DAGXMFUMQFWRIK-UHFFFAOYSA-N 490.498 0.398 0 50 JCAA N=c1nc2c(c[nH]1)C[C@H](C(=O)N1[C@H]3CC[C@H]1CN(C(=O)c1cnc4c(=O)[nH]ccc4c1)C3)CC2 1875360193 AXMMHOYJQLDDDU-JLSDUUJJSA-N 459.510 0.746 0 50 JCAA O=C(O)Cc1cccc(NC(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1 2325896991 LWYHVRVQYUMTQH-INIZCTEOSA-N 464.434 0.766 0 50 JCAA CN1CCNC(=O)C[C@@H]2CN(Cc3cccnc3)C[C@@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 1616072000 VVNROOQPUDWDAA-NQIIRXRSSA-N 476.541 0.148 0 50 JCAA CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2=O 1772820463 MWOQLGAENOKSHS-BGUKXKQISA-N 465.587 0.479 0 50 JCAA C[C@@H](C(=O)N1CC(CNC(=O)[C@H]2CCCN2S(C)(=O)=O)(C(N)=O)C1)c1ccc(Cl)s1 1875321968 CQHBUKRKZMWZMV-VXGBXAGGSA-N 477.008 0.359 0 50 JCAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)C1 239433640 YGFMXFYTRUFGAI-UXLLHSPISA-N 472.585 0.813 0 50 JCAA C[C@]1(C(=O)NC[C@H]2CN(C(=O)Cc3ccc4nn[nH]c4c3)CC[C@@]23CCOC3)CCNC1=O 1875361679 YXPGHGNRKSQUAI-GMWOSMDTSA-N 454.531 0.398 0 50 JCAA CC(C)(C)OC(=O)N1CC(n2ccc(=NC(=O)C(=O)Nc3ccc(-n4nccn4)nc3)[nH]2)C1 1875353435 SDYKLGNDYMWLNC-UHFFFAOYSA-N 453.463 0.650 0 50 JCAA CCOC(=O)[C@]1(Cc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CCCO1 1875356314 TUUOXIGQJGOQNH-WZONZLPQSA-N 467.482 0.683 0 50 JCAA O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)NCCC(=O)OCc3ccccc3)C2=O)C(=O)N1 2325898944 GDJHCWDVXPPQBC-GOSISDBHSA-N 485.518 0.859 0 50 JCAA COc1cc2c(cc1OC)[C@]13CCN4C(=O)C(=O)[C@@H](C[C@H]41)[C@@H]1[C@H](OCC(=O)O)CC(=O)N2[C@H]13 244874899 XJFDJPYPGIYKFI-RHNXFDTFSA-N 456.451 0.350 0 50 JCAA biogenic,in-vitro C[C@@H]1CN(C[C@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)CCO1 1875351719 GFHADXBJASGTDF-OXQOHEQNSA-N 467.526 0.421 0 50 JCAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)C3([C@H]4CCCN4)CC3)c(Br)cc21 2325825711 ZYCBNTODTOKOPT-CQSZACIVSA-N 457.350 0.977 0 50 JCAA O=C1CC[C@H](N2Cc3cc(NS(=O)(=O)c4ccc5c(c4)NC(=O)CO5)ccc3C2=O)C(=O)N1 2325897499 YFJYCRYBIALGJX-INIZCTEOSA-N 470.463 0.579 0 50 JCAA Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 253414474 XPAUETMCWKPTDC-INIZCTEOSA-N 460.516 0.000 0 50 JCAA biogenic Cc1c[nH]nc1C(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325897258 SDVJZMVWXHDGFI-OAHLLOKOSA-N 452.471 0.741 0 50 JCAA CCOC(=O)[C@]1(CCCOC)CNC(=O)CN(C(C)=O)CCNC(=O)COc2cccc(c2)C1 1857714033 IZEJPOMVEQJNDN-DEOSSOPVSA-N 477.558 0.679 0 50 JCAA O=C1NC[C@@H](C(=O)N[C@H](CNC(=O)[C@@]23CCC(=O)N2CCS3)c2ccc3ccccc3c2)N1 2325850683 FIHOMUJBCFPRCW-STSQHVNTSA-N 467.551 0.860 0 50 JCAA O=C1CC[C@@H](N2Cc3ccc(CNS(=O)(=O)c4cnn(C5CCC5)c4)cc3C2=O)C(=O)N1 2325887256 ZOORZARRVLYLJY-GOSISDBHSA-N 457.512 0.848 0 50 JCAA COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@H](N)CCCCNC(=O)OCc1ccccc1 96028230 XFOSGMNMSACGGK-SJORKVTESA-N 495.537 0.154 0 50 JCAA CCOC(=O)c1nnn(-c2nonc2NCNc2nonc2-n2nnc(C(=O)OCC)c2C)c1C 8846367 RFMIGBYXVBNCBY-UHFFFAOYSA-N 488.425 0.066 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)c4cnc5ncnn5c4)c3C2=O)C(=O)N1 2325897228 RJPSYFPKJLVZHW-MRXNPFEDSA-N 490.480 0.148 0 50 JCAA CN1CCNC(=O)C[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 1615706435 AUQIZCXGIIYVFV-NQIIRXRSSA-N 489.536 0.393 0 50 JCAA NC(=O)c1ccccc1NCC(=O)N1CC2(CCC2)C[C@H]1CNC(=O)C[C@H]1CC(=O)NC1=O 1875359642 LLLOBXQWZZQVSJ-GJZGRUSLSA-N 455.515 0.138 0 50 JCAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cnn(C)c4)[C@@H]3SC2)s1 2784103 FOSIKGJBSWWILV-HZMBPMFUSA-N 452.543 0.725 0 50 JCAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)[C@@H]1CCc2nnc(O)n2C1)c1cccnc1F 1875389744 ZZBGQYSOJILFNI-HUUCEWRRSA-N 458.494 0.908 0 50 JCAA NS(=O)(=O)CCC1(C(=O)N[C@@H]2C=CCN(C(=O)[C@H]3Cc4cc(F)ccc4O3)C2)CCC1 2325828002 WEDZMQCLVQQAQV-SJLPKXTDSA-N 451.520 0.861 0 50 JCAA Cc1csc(NC(=O)C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)n1 2325898148 VEQCUJXMFCFNRW-OAHLLOKOSA-N 483.506 0.540 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C=O)c(O)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 245255652 JWUAYYFDFWJBLD-VIYGXFRKSA-N 467.427 0.240 0 50 JCAA COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCO)C[C@@H]1NC(=O)CC2 1772714324 LIXOIEZYOODOFR-REWPJTCUSA-N 497.548 0.793 0 50 JCAA C[C@@H](C(=O)N1CC[C@@H]2[C@H](C1)NC(=O)CN2C(=O)c1ccsc1Cl)N1C(=O)CCC1=O 1875322155 KKOFATBQOVSUCA-WCFLWFBJSA-N 452.920 0.481 0 50 JCAA COc1ccc2cc1OCCN(C(=O)[C@@H](C)O)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1772713963 XFLRLIMRKMCRBO-IIBYNOLFSA-N 487.557 0.418 0 50 JCAA O=C(CCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1)NC1CCCC1 952865099 MMBMLSIMNBUAGI-ICSRJNTNSA-N 497.556 0.431 0 50 JCAA C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 253385014 QZJXOAXJLCTDBY-ARZPBOQLSA-N 464.316 0.729 0 50 JCAA C[C@H](C(=O)N1CC(CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)(C(N)=O)C1)c1ccc(Cl)s1 1875321967 CQHBUKRKZMWZMV-RYUDHWBXSA-N 477.008 0.359 0 50 JCAA Cc1cccc2nc([C@H]3CN(C(=O)c4cccc(S(=O)(=O)N5CCNC(=O)C5)c4)CCO3)cn12 1875268368 UOUWNYGHQMXXRP-HXUWFJFHSA-N 483.550 0.977 0 50 JCAA NC(=O)CCN(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCOCC1 1875359958 UUJORUWKFZOOSI-VQTJNVASSA-N 457.527 0.875 0 50 JCAA CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1SCCN1C(C)=O 247910409 DIWNHLYTNUKILP-WKWVNEEDSA-N 491.515 0.198 0 50 JCAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 257461716 KCTSUIMXVGYXPH-MXGWVXRGSA-N 484.630 0.938 0 50 JCAA biogenic Cc1c(C(N)=O)cccc1C(=O)NC1([C@H]2CCN(C(=O)CN3C(=O)[C@@H](C)[C@@H](C)C3=O)C2)CC1 1875334387 MCQQDUTVVLNQRA-LZWOXQAQSA-N 454.527 0.846 0 50 JCAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N[C@H](Cc4ccncc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897210 RBUJYBLCORYLHY-IAGOWNOFSA-N 466.450 0.034 0 50 JCAA NS(=O)(=O)c1ccc(Nc2nc3nonc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1 2924118 OTGKSBULVUKSTC-UHFFFAOYSA-N 462.473 0.795 0 50 JCAA Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 248024207 NGQFSZKHINRSHG-PKOBYXMFSA-N 455.602 0.479 0 50 JCAA COc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(OC)cc3o2)cc1 256069005 ZZFCDQFZXFIBBS-LKZJFHPWSA-N 460.435 0.656 0 50 JCAA biogenic COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(N)cc(=O)[nH]3)cc2)nc(OC)n1 9682942 CIPVKRFEWJRFLT-UHFFFAOYSA-N 493.527 0.691 0 50 JCAA O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1 100586828 CSFHSQMAKFKIJO-VNFVSJHDSA-N 485.562 0.898 0 50 JCAA CC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C1 952862725 DDQCHRAMEHOHGI-YYWHXJBOSA-N 487.601 0.070 0 50 JCAA CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@H]2CN(Cc3ccccn3)C[C@H]2CC1=O 1616115060 PJXOSNXJJHEXKG-UTKZUKDTSA-N 476.541 0.148 0 50 JCAA Cc1ccc2cc1OCCNC(=O)CN(Cc1ccccc1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O 1857741174 GRWGVTZSWXOEDW-JPYJTQIMSA-N 468.554 0.601 0 50 JCAA Cc1ncc(CCC(=O)N2C[C@H](NC(=O)[C@]3(C)CCNC3=O)CC3(CCOCC3)C2)c(O)n1 1875360113 ZANAWUKJCZPBMS-VGOFRKELSA-N 459.547 0.463 0 50 JCAA CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)O1 1875362617 MZLVHIDYYDBHOX-ZFWWWQNUSA-N 482.588 0.343 0 50 JCAA NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22828601 AFDMSFGBBAKFGH-UHFFFAOYSA-N 463.498 0.851 0 50 JCAA Cc1cc(C(F)(F)C(=O)N2CCO[C@@]3(CCCN(C(=O)[C@@H]4CC(=O)NC(=O)N4)C3)C2)cs1 1875322103 IFVRUSMKKAZBEP-IFXJQAMLSA-N 470.498 0.966 0 50 JCAA Cc1cnn(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325896860 JBVVQZQOBGYMBA-QGZVFWFLSA-N 466.498 0.601 0 50 JCAA C[C@@H](NS(=O)(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C 2325899257 XUWABTYFWROLOI-RISCZKNCSA-N 451.501 0.456 0 50 JCAA CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O 3830261 JTWOMNBEOCYFNV-NFFDBFGFSA-N 461.500 0.094 0 50 JCAA biogenic,world Cn1c(=O)c2c(nc(SCC(N)=O)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O 170624450 BOXHUNCBAWFMJG-NSHDSACASA-N 453.908 0.104 0 50 JCAA NC(=O)c1cn(CC(=O)N2CCC[C@H](c3cn([C@H]4CCc5c(F)cccc54)nn3)C2)c(=O)nc1O 2325851883 LTVNZFKRRQJLCV-DJJJIMSYSA-N 481.488 0.720 0 50 JCAA Cn1cc(N2CCC[C@H](NC(=O)c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)C2)cn1 2325896443 YNOBRPWSISTVQC-LPHOPBHVSA-N 450.499 0.580 0 50 JCAA NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O 9213055 YUTZYVTZDVZBJJ-IHPCNDPISA-N 460.579 0.350 0 50 JCAA biogenic COC[C@H]1CCCN1S(=O)(=O)N1CCCC(=O)NCCOc2ccc(C)cc2C(=O)NCC1 1857709143 HSHXWNKTEWVQBZ-GOSISDBHSA-N 482.603 0.671 0 50 JCAA COc1ccc(C(=O)N2CC3(CCOCC3)C[C@H]2CNC(=O)c2cncn(C)c2=O)cc1O 1875358749 IVOMLGJRNLLWQE-INIZCTEOSA-N 456.499 0.936 0 50 JCAA C[C@](O)(Cn1ccccc1=O)C(=O)N1CCOC[C@@H]1Cc1cn(C[C@@H]2COc3ccccc3O2)nn1 1875358232 NWDQNXYHQNIHOD-DFIYOIEZSA-N 495.536 0.501 0 50 JCAA O=C(Cc1cc(-c2ccco2)on1)NCCS(=O)(=O)Cc1cn([C@@H]2CCOC[C@H]2O)nn1 1875337947 KGHCBKTYMBRNJL-HZPDHXFCSA-N 465.488 0.122 0 50 JCAA CCn1ccc(CNC(=O)c2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)n1 2325898707 WCAYRDYRKXVOID-SFHVURJKSA-N 462.470 0.175 0 50 JCAA CN1CCN([C@H]2CCN(C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)C2)CC1 1875341962 QMLPGJDMQHSIPU-NRFANRHFSA-N 465.620 0.380 0 50 JCAA COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 31160567 GVEZRDBRYNJUDQ-QSUZLTIMSA-N 476.390 0.151 0 50 JCAA biogenic,in-vitro COc1cc2c(cc1OC)CN(C(=O)C[C@H]1NC(=O)c3ccccc3NC1=O)[C@@H](C(N)=O)C2 888089958 QZBWFNNDQOMUFD-IAGOWNOFSA-N 452.467 0.583 0 50 JCAA CCOC(=O)c1nocc1[C@@H]1[C@H](C(=O)OCC)ON2O[C@@H](C(=O)OC)C[C@@]12C(=O)OCC 12437006 SBTBNFZVHDLLHC-FENZULKGSA-N 456.404 0.293 0 50 JCAA CCOC(=O)[C@]1(Cc2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)CCCO1 1875355248 DZKGNQOHNAPDAD-FDDCHVKYSA-N 467.482 0.683 0 50 JCAA O=C1CCC(=O)N(Cc2cn(-c3ccc(C(=O)N4C[C@]56CCC[C@@]5(C4)C(=O)NC6=O)cc3)nn2)C1 2325871589 QZGPYBMTWIALHM-PSWAGMNNSA-N 476.493 0.228 0 50 JCAA CC(C)(C)n1c(=O)[nH]c(O)c(C(c2ccncc2)c2c(O)[nH]c(=O)n(C(C)(C)C)c2=O)c1=O 100962567 QSTJHVXFDVIJBX-UHFFFAOYSA-N 457.487 0.883 0 50 JCAA CN(CC(=O)N1CCCC1)C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c1ccccc1 842479527 PLGLBRGNJSTMEM-SPQRHKFCSA-N 471.601 0.461 0 50 JCAA Cc1nc(C)c(CC(=O)NC[C@H]2CC3(CCC3)CN2C(=O)CC[C@@H]2NC(=O)NC2=O)c(O)n1 1875360078 YIOPJNOBJBGVLW-ZBFHGGJFSA-N 458.519 0.217 0 50 JCAA COc1ccc2cc1OCC(=O)NCCNCCCC(=O)NC[C@](CC1CC1)(C(=O)NCCO)C2 1857690594 GHMMWZAYMZNTPG-RUZDIDTESA-N 490.601 0.127 0 50 JCAA O=C1NCCCc2oc(C(=O)N3CC[C@H]([C@@H]4CCCN4C(=O)CN4C(=O)CCC4=O)C3)cc21 1875361587 WDAPPVPCQFHSPM-HOCLYGCPSA-N 456.499 0.558 0 50 JCAA O=C1CC[C@H](N2Cc3c(C(=O)NCc4ccc(C(=O)N5CCOCC5)cc4)cccc3C2=O)C(=O)N1 2325886558 AJARLJJCXZTOKE-NRFANRHFSA-N 490.516 0.850 0 50 JCAA Cc1ccc(S(=O)(=O)C[C@H](C)N2CCOCC2)c(S(=O)(=O)C[C@H](C)N2CCOCC2)c1 19868872 BUGJLXGPMABGLC-OALUTQOASA-N 474.645 0.984 0 50 JCAA COCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCN3CCC[C@H]3C1)c(=O)n2Cc1ccccc1 252511521 HOZSXKFFQYFFRO-UXHICEINSA-N 480.569 0.797 0 50 JCAA CNC(=O)[C@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O 886025712 WKLKCLHTPHVEPH-ZWKOTPCHSA-N 466.494 0.844 0 50 JCAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)NC[C@H]1CCCO1)c(=O)n2-c1ccccc1 20345032 MNNAYQFQZIHGPT-MRXNPFEDSA-N 452.467 0.938 0 50 JCAA CN(CC(=O)N1CCCC1)C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c1ccccc1 842479525 PLGLBRGNJSTMEM-KAPURRDVSA-N 471.601 0.461 0 50 JCAA O=C(NCCN1Cc2ccccc2OCC1=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1154701009 YABLXTLLGIYWHR-UYAOXDASSA-N 455.486 0.867 0 50 JCAA Cc1noc(CCNC(=O)CNC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)n1 1776111684 LHIHTICSNVJXOL-UHFFFAOYSA-N 450.517 0.975 0 50 JCAA CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(C(=O)CN)CC1 1875355617 BAJUYTKOZNQTGC-INIZCTEOSA-N 451.376 0.926 0 50 JCAA Cn1c(S(=O)(=O)NC(=O)c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)cnc1Cl 1875343689 RDZGDVLLUOXCBU-UHFFFAOYSA-N 450.901 0.566 0 50 JCAA CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O 8952145 SMHWZPBUCYICGN-NZSAHSFTSA-N 489.573 0.425 0 50 JCAA biogenic O=C(CCN1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCCOCCOCC1 13303547 ZRNULKAIIJQRAP-UHFFFAOYSA-N 464.515 0.598 0 50 JCAA Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cn1 2803343 IWCVKMJZXZTOSC-UHFFFAOYSA-N 455.381 0.939 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 334161072 SCBODCLFDMPUMA-PVIWCNJMSA-N 465.455 0.924 0 50 JCAA COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(=O)N1CCN(C(=O)Cc2cccs2)CC1 1875254342 FQOWYQJKOAJDRH-UHFFFAOYSA-N 494.595 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480.470 0.680 0 50 JCAA NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](c1cn(CC(=O)O)nn1)C1CCOCC1 1875357085 ZNLURWZBPCHIEW-HNAYVOBHSA-N 492.920 0.274 0 50 JCAA COC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)CC2)cc1 100586872 ASOAODJUKBBAPA-FVCZOJIISA-N 488.566 0.978 0 50 JCAA CC(C)N1[C@H]2OC([C@H]3O[C@H]4[C@@H](O3)N(C(C)C)S(=O)(=O)N4C(C)C)O[C@@H]2N(C(C)C)S1(=O)=O 239439016 ZIEDAKIIJRZKNM-FDPKGLCPSA-N 498.624 0.395 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)NCC(F)F)c3C2=O)C(=O)N1 2325898129 UDYWNTGPNLTUPZ-CYBMUJFWSA-N 451.430 0.844 0 50 JCAA COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(C(=O)C(=O)CC(C)C)CC2 20454113 JMXJJYRCUJZWMV-UHFFFAOYSA-N 463.531 0.346 0 50 JCAA O=C1CC[C@@H](N2Cc3cc(NS(=O)(=O)c4ccc5c(c4)S(=O)(=O)CC5)ccc3C2=O)C(=O)N1 2325896660 CWKVBWGNJJIUOX-QGZVFWFLSA-N 489.531 0.578 0 50 JCAA CC(=O)Nc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)cc1 245256789 SXVWYHCCOMVYBH-LXHROKJGSA-N 480.470 0.680 0 50 JCAA O=C1CC[C@H](N2C(=O)c3ccc(CCCN=c4ccc5nnc(C(F)F)n5[nH]4)cc3C2=O)C(=O)N1 2325896466 ZEKKXILLAQQJCH-AWEZNQCLSA-N 483.435 0.930 0 50 JCAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)NC[C@@H]1CCCO1)c(=O)n2-c1ccccc1 20345030 MNNAYQFQZIHGPT-INIZCTEOSA-N 452.467 0.938 0 50 JCAA O=C(Cn1cc(Cl)c(O)nc1=O)N1CCO[C@@H](c2cn(Cc3nc4ccccc4o3)nn2)C1 2325825941 IQUJGHUFMGGKDD-MRXNPFEDSA-N 471.861 0.983 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2ccc3oc(=O)sc3c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 242522374 IPTYNMRMHDIPRD-HKUYMTLNSA-N 497.478 0.889 0 50 JCAA CC(=O)N[C@@H]1[C@H](Oc2cccc(C(=O)O)c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 334161510 ZXRARLHLTDZJSY-WVXKDWSHSA-N 467.427 0.420 0 50 JCAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4cncc(N5CCCC5=O)c4)cc3C2=O)C(=O)N1 2325887188 XLUFRQVDMVAITC-IBGZPJMESA-N 461.478 0.899 0 50 JCAA COc1nccc(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]1 2325897625 AWUVYWBWTSQJSI-OAHLLOKOSA-N 495.496 0.322 0 50 JCAA 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2325896038 PGKWCDSZZZGPQS-ZWKOTPCHSA-N 451.435 0.579 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)N4CCN(c5ccccc5F)CC4)c3C2=O)C(=O)N1 2325897226 RINGVTAYVBSEMK-LJQANCHMSA-N 493.495 0.988 0 50 JCAA COc1c2c(cc3c1OCO3)C[C@H]([C@H]1C(=O)N=C(O)N(C)C1=O)[C@@]1(C2)C(=O)N(C)C(=O)N=C1O 245324826 ADKBAWJVGWFRBU-SXUOVDMSSA-N 472.410 0.202 0 50 JCAA COc1ccc2cc1OCCN(C(=O)[C@H](C)O)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1772714564 XFLRLIMRKMCRBO-HRAATJIYSA-N 487.557 0.418 0 50 JCAA CN(C)S(=O)(=O)[C@H]1CCN(C(=O)[C@H]2C[C@H](n3cc(CNc4ncccc4C(=O)O)nn3)C2)C1 1875355512 LYHUOWCNRRPYDJ-BPUTZDHNSA-N 477.547 0.427 0 50 JCAA CC(=O)N[C@H](CC(C)C)C(=O)NCc1cnn(Cc2cn(-c3cnccc3C(=O)O)nn2)c1 1875355380 INNGURGHTZLPHI-GOSISDBHSA-N 454.491 0.772 0 50 JCAA C[C@@]1(O)CCCN(C(=O)c2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)CC1 2325898452 DCPKASUWGPBRHF-FDDCHVKYSA-N 466.498 0.405 0 50 JCAA O=C(O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 12657088 FZFFWKZFQMIXKC-VBSBHUPXSA-N 452.419 0.878 0 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NFUNZMMQEPLQKN-GASCZTMLSA-N 495.631 0.694 0 50 JCAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(N)cc(N)n3)cc2)nc(OC)n1 2671294 FROGABNVAFLMDR-UHFFFAOYSA-N 492.543 0.980 0 50 JCAA CCn1ncc(Br)c1C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12 20602276 YBXXFWMAJFDCFT-BONVTDFDSA-N 473.305 0.581 0 50 JCAA C[C@]12CC[C@H]3c4ccc(O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)cc4CC[C@@H]3[C@@H]1C[C@H](O)[C@@H]2O 253615054 UZKIAJMSMKLBQE-PGGHDUDCSA-N 464.511 0.145 0 50 JCAA O=C1CC[C@@H](N2C(=O)c3ccc(C(=O)NC4CCN(Cc5ccncc5)CC4)cc3C2=O)C(=O)N1 2325897732 GESDMAUABUOYLH-HXUWFJFHSA-N 475.505 0.877 0 50 JCAA O=C(c1cc(O)ncn1)N1CCC([C@H]2CCCN(C(=O)[C@H]3CCc4nnc(O)n4C3)C2)CC1 1875360317 FLFCREIEMLPCGU-HOTGVXAUSA-N 455.519 0.833 0 50 JCAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cnn(C)c4)[C@H]3SC2)s1 2784104 FOSIKGJBSWWILV-IINYFYTJSA-N 452.543 0.725 0 50 JCAA COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O 49180957 FLSOTPIEFVBPBU-LDBVRRDLSA-N 492.433 0.067 0 50 JCAA in-vitro Cn1cnc2c1c(=O)n(CC(=O)NCc1cn(-c3ccccc3)nc1-c1ccncc1)c(=O)n2C 303029993 NVOSCNDSFLDMIV-UHFFFAOYSA-N 470.493 0.998 0 50 JCAA Nc1cccc(-c2cn(CCCNC(=O)[C@H](CO)NS(=O)(=O)c3ccc(Cl)cc3)nn2)n1 2325842650 DOCFHSDQFRDPDR-KRWDZBQOSA-N 479.950 0.421 0 50 JCAA CCCN1[C@@H]2OC3O[C@@H]4[C@@H](OC3O[C@H]2N(CCC)S1(=O)=O)N(CCC)S(=O)(=O)N4CCC 239339171 LUAZQEDITOXMFD-XEYBEUGNSA-N 498.624 0.401 0 50 JCAA O=C1CC[C@H](N2Cc3c(OCC(=O)N[C@@H](Cc4ccncc4)C(=O)O)cccc3C2=O)C(=O)N1 2325897211 RBUJYBLCORYLHY-IRXDYDNUSA-N 466.450 0.034 0 50 JCAA O=C1Nc2c(S(=O)(=O)N3CCOCC3)cc(S(=O)(=O)N3CCOCC3)c3cccc1c23 844108 QWYMJUFCOXYVKZ-UHFFFAOYSA-N 467.525 0.447 0 50 JCAA Cc1csc(=O)n1CC(=O)N1CC[C@](Cc2cn([C@@H]3COC4(CCC4)[C@H]3O)nn2)(C(=O)O)C1 1875355160 BPFWJWJNZAJUIH-OXFYSEKESA-N 477.543 0.211 0 50 JCAA CCn1ncc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c1C(=O)N1CCOCC1 2732719 SOHFWUMBCXVHTC-MRXNPFEDSA-N 493.590 0.457 0 50 JCAA COc1cc2nc(CN(CCO)[C@@H]3CS(=O)(=O)C[C@H]3O)nc(N3CCCCC3)c2cc1OC 247951327 MBSNCQVJMRYXFO-QZTJIDSGSA-N 480.587 0.590 0 50 JCAA COCCn1nc(C(=O)N2CCC[C@@H](n3cc(-c4cnc(C(=O)O)nc4)nn3)CC2)ccc1=O 1875355175 CETYKIYUMYBGQC-OAHLLOKOSA-N 468.474 0.504 0 50 JCAA O=C(O[C@@H]1[C@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4543959 FZFFWKZFQMIXKC-NBYUQASBSA-N 452.419 0.878 0 50 JCAA biogenic CCOC(=O)COc1c(I)cc([C@H]([C@H]2C(=O)NC(=S)N(C)C2=O)[C@@H]2C(=O)NC(=S)N(C)C2=O)cc1OCC 239174292 PSHRTVSBRXDPJH-MUJYYYPQSA-N 676.511 0.694 0 50 JCAA NS(=O)(=O)CCC1(C(=O)N[C@H]2C=CCN(C(=O)[C@H]3Cc4cc(F)ccc4O3)C2)CCC1 2325828001 WEDZMQCLVQQAQV-FUHWJXTLSA-N 451.520 0.861 0 50 JCAA COC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325899741 UTCHKTHSYBUOEH-HUUCEWRRSA-N 451.501 0.314 0 50 JCAA Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n(C)c1=O 917424 XDLRMKBPWTXJKP-UHFFFAOYSA-N 450.421 0.801 0 50 JCAA COCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 13614676 DOYFXHYTECIOPY-LJQANCHMSA-N 467.569 0.513 0 50 JCAA CC(C)[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)[C@H]12 170621909 PYQHJMWKCSJZDE-VDNWNZSNSA-N 454.508 0.915 0 50 JCAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)CN1CCOC1=O)CC2 11997207 IBQSYLDQBRAFKH-UHFFFAOYSA-N 480.521 0.892 0 50 JCAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(Br)c(C)nn3C)[C@@H]2SC1 20602280 FRYPXUYNMCAXKZ-BONVTDFDSA-N 473.305 0.406 0 50 JCAA CCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 252694744 PHTZWFITMNFQCB-COWRSKPRSA-N 460.435 0.743 0 50 JCAA biogenic O=C(CCn1c(=O)nc(O)c2ccccc21)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 917385888 WPHYHWBGAVZAIV-UHFFFAOYSA-N 467.507 0.786 0 50 JCAA COc1ccc(CCNS(=O)(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325899181 RUZIWAWSOXEOMI-GOSISDBHSA-N 457.508 0.977 0 50 JCAA CC(=O)OC[C@H]1O[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 95495870 OECNRSQLSUXGSO-DGTMBMJNSA-N 492.692 0.556 0 50 JCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1ccc3nn[nH]c3c1)CCCNC2=O 1857707983 CXNPKQZZEVZCTO-UHFFFAOYSA-N 452.471 0.737 0 50 JCAA C[C@@H]1CC[C@H](NC(=O)c2cccc(-n3cc(CN4CC(=O)CCC4=O)nn3)c2)CS1(=O)=O 2325871407 KMCNMDRMGRWUBR-ZBFHGGJFSA-N 459.528 0.654 0 50 JCAA C[C@H]1CN(C(=O)CN2c3ccccc3N(CC(=O)N3CCO[C@@H](C)C3)S2(=O)=O)CCO1 229550122 MTJHZGSYAUAPIL-HOTGVXAUSA-N 452.533 0.052 0 50 JCAA COC(=O)c1cnc(C(=O)N2CCCNC(=O)c3ccc(OC)cc3OCCNC(=O)C2)cn1 1857705872 ZCKOLASBEGTSDH-UHFFFAOYSA-N 471.470 0.043 0 50 JCAA O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)Nc4cccc(C(=O)O)c4)c3C2=O)C(=O)N1 2325897245 RRKMBDDCXXVROD-HNNXBMFYSA-N 450.407 0.837 0 50 JCAA CCn1ncc(Br)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 20602279 YBXXFWMAJFDCFT-MEBBXXQBSA-N 473.305 0.581 0 50 JCAA NC(=O)C1(O)CCN(C(=O)c2ccccc2Cn2cc(C[C@H](O)c3ccccn3)nn2)CC1 1875314919 ACLCNEIZPFOZKP-FQEVSTJZSA-N 450.499 0.450 0 50 JCAA O=C1NC[C@@H](C(=O)N[C@@H](CNC(=O)[C@@]23CCC(=O)N2CCS3)c2ccc3ccccc3c2)N1 2325850680 FIHOMUJBCFPRCW-BSRJHKFKSA-N 467.551 0.860 0 50 JCAA COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(C[C@H](C)Cc1ccc3c(c1)OCO3)CC2 12196212 PZIVAKZSZUJYKW-QGZVFWFLSA-N 496.564 0.895 0 50 JCAA CCCN1[C@@H]2OC(C3O[C@@H]4[C@@H](O3)N(CCC)S(=O)(=O)N4CCC)O[C@H]2N(CCC)S1(=O)=O 245236934 WTXJUPLAFYQRIQ-KLHDSHLOSA-N 498.624 0.401 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)/C=C/c2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245225899 ZCIVOLQZDCPPQW-UKJPNLKPSA-N 477.466 0.899 0 50 JCAA CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)O1 1875362616 MZLVHIDYYDBHOX-UKRRQHHQSA-N 482.588 0.343 0 50 JCAA CCNc1ncc(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cn1 952856197 AEAWVCICAPEHSA-HKUYNNGSSA-N 465.518 0.487 0 50 JCAA CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)O1 1875362614 MZLVHIDYYDBHOX-DZGCQCFKSA-N 482.588 0.343 0 50 JCAA CCOC(=O)C1CCN(S(=O)(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325899280 YLINZZOKGODSCA-MRXNPFEDSA-N 463.512 0.411 0 50 JCAA COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(C(=O)[C@@H]1CNC(=O)C1)CC2 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biogenic O=C1CC[C@@H](N2Cc3c(cccc3S(=O)(=O)N3CCCN(c4ccccn4)CC3)C2=O)C(=O)N1 2325899439 DUDQJMSTBIODRO-GOSISDBHSA-N 483.550 0.744 0 50 JCAA COC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1)[C@H](C)O 239331376 KNTSKNRYYBPHED-BPUDTRNYSA-N 634.712 0.028 0 50 JCAA O=C1NCCCN(C(=O)CCc2nc(O)n[nH]2)CCN2C(=O)[C@@]3(c4ccccc42)[C@H]1C[C@@H]1CCCN13 2100532944 NOPJTZMMQYOSRP-XOVJRCOKSA-N 493.568 0.518 0 50 JCAA CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O 4097284 JTWOMNBEOCYFNV-RSUWNVLCSA-N 461.500 0.094 0 50 JCAA biogenic,world COc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 245225719 HKSHAWXNGYPNID-NXNFSMPISA-N 453.444 0.730 0 50 JCAA COc1ccc(-c2cc(=O)c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(OC)cc3o2)cc1 256069003 ZZFCDQFZXFIBBS-LCNLMQJVSA-N 460.435 0.656 0 50 JCAA biogenic O=C1CC[C@@H](N2C(=O)c3ccc(CCCN=c4ccc5nnc(C(F)F)n5[nH]4)cc3C2=O)C(=O)N1 2325896467 ZEKKXILLAQQJCH-CQSZACIVSA-N 483.435 0.930 0 50 JCAA Cc1cc(C(=O)N2C[C@]34CCCC[C@]3(C2)CN(C(=O)c2cc[nH]c(=N)c2N)C4)nn1CCO 1875330226 TUFJLQUEQVZVDW-DHIUTWEWSA-N 453.547 0.732 0 50 JCAA COc1cncnc1NC(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 2325897673 DFQFTIMARZDKTB-OAHLLOKOSA-N 495.496 0.900 0 50 JCAA CCOC(=O)C1CCN(S(=O)(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325899279 YLINZZOKGODSCA-INIZCTEOSA-N 463.512 0.411 0 50 JCAA O=C(O)CC1CCN(C(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325896807 HMDTYQVDDCJELI-HNNXBMFYSA-N 456.455 0.213 0 50 JCAA CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1 100686489 IFAOJWCXOQHSQT-ZJNRKIDTSA-N 479.490 0.548 0 50 JCAA Cn1cc(CN2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4Cl)CCO3)CC2)cn1 241124229 JGNVHMCFBGWQSM-SFHVURJKSA-N 467.979 0.807 0 50 JCAA C[C@@H](C(=O)N1CC(CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)(C(N)=O)C1)c1ccc(Cl)s1 1875321965 CQHBUKRKZMWZMV-NEPJUHHUSA-N 477.008 0.359 0 50 JCAA CC(C)N1C[C@H](C(=O)N2Cc3ccc(CNC(=O)CC4CC(=O)NC(=O)C4)cc3C2)CC1=O 1875346264 XZDGQEXYGYTSLM-LJQANCHMSA-N 454.527 0.845 0 50 JCAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2Cl)CC1 5313266 KIFWVDMPJZQZQI-ZDUSSCGKSA-N 483.356 0.922 0 50 JCAA CS(=O)(=O)N1CCN(C(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 16361011 OGFJKDCEGJTNPK-UHFFFAOYSA-N 456.575 0.551 0 50 JCAA NS(=O)(=O)c1ccc(CNC(=O)C[C@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1 223239938 PBVNPIXBIKWWRP-LJQANCHMSA-N 469.523 0.985 0 50 JCAA O=C(O)CCOCC(COCCC(=O)O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 606303251 NRIDXCVOVMVZJD-DEYYWGMASA-N 461.537 0.180 0 50 JCAA O=C1N[C@H]2CN(C(=O)c3cnc(C4CC4)nc3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952866528 AYXHYNFCMSDJBJ-HKUYNNGSSA-N 476.497 0.573 0 50 JCAA O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2840468 KCNBTELRONUJGO-UHFFFAOYSA-N 492.579 0.566 0 50 JCAA O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(C(=O)CO)C[C@@H]2Oc2ccc(cc2)CN1 1772706126 OTHKLUZBPTZPBT-GOTSBHOMSA-N 495.532 0.865 0 50 JCAA COCCN1C(=O)C[C@@](CC(=O)N2CCN(CC(=O)NC(C)C)CC2)(c2ccccc2OC)C1=O 39380223 GAUPMFIOPMWQDY-VWLOTQADSA-N 488.585 0.397 0 50 JCAA CN1CCNC(=O)C[C@H]2CN(Cc3cccnc3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 952858165 VVNROOQPUDWDAA-GHTZIAJQSA-N 476.541 0.148 0 50 JCAA Cc1ccc(C(=O)N[C@](C)(Cn2cccn2)C(=O)O)c(-n2cc(CCCS(N)(=O)=O)nn2)c1 1875354239 RWJUBGDMLPXMEI-HXUWFJFHSA-N 475.531 0.267 0 50 JCAA O=C1CN(C(=O)[C@H]2CCn3ncnc3C2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857699122 OVKBWRHYETVVLN-AWEZNQCLSA-N 460.922 0.651 0 50 JCAA O=C1CC[C@H](N2Cc3cc(-n4cc(C(=O)Nc5cnn(-c6ncccn6)c5)nn4)ccc3C2=O)C(=O)N1 2325898520 IVWORBGUZVIWSU-SFHVURJKSA-N 498.463 0.256 0 50 JCAA CCc1c(C(=O)N2CCS(=O)(=O)C[C@H]2c2cnn(CC)c2)cnc2c1c(=O)n(C)c(=O)n2C 1875343016 CPFQGDCNMAZHCY-INIZCTEOSA-N 474.543 0.023 0 50 JCAA CC(C)=CCN1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1 952865387 XPXHFDYSIDLKEB-XZOQPEGZSA-N 493.612 0.895 0 50 JCAA Cc1cc(C(=O)N2C[C@]34CCCC[C@@]3(CN(C(=O)Cn3nnnc3C)C4)C2)ncc1C(N)=O 1875360202 BBUOYTACTNFDBK-FGZHOGPDSA-N 452.519 0.329 0 50 JCAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N[C@@]4(c5ncccn5)CCOC4)ccc3C2=O)C(=O)N1 2325897078 NWZSUAUUSULGQG-ZHRRBRCNSA-N 450.455 0.675 0 50 JCAA CCOC(=S)S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 25662940 DBVNLYWRONGHEH-XFIYOXNOSA-N 451.519 0.697 0 50 JCAA COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 245257189 WRFXKVHBAWAHLK-XNBWIAOKSA-N 495.481 0.933 0 50 JCAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCC[C@@](O)(C(F)(F)F)C4)cccc3C2=O)C(=O)N1 2325896706 DTTCBOCQWMJACA-XOBRGWDASA-N 469.416 0.742 0 50 JCAA CNC(=O)[C@@H]1CN(CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c2ccccc2O1 241961343 URPHJDLJFTUEAI-YADARESESA-N 465.510 0.975 0 50 JCAA CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC=O)C(=O)O 4544546 BSSXRCLBQLQBOD-IXDOHACOSA-N 455.602 0.904 0 50 JCAA COc1cc2c(cc1OC)N1C(=O)C[C@H](OCC(=O)O)[C@H]3[C@@H]1[C@@H]2[C@@]12CCN1C(=O)C(=O)[C@@H]3C2 169302062 RXLPSBUAFKMRNI-KWJQLEKGSA-N 456.451 0.566 0 50 JCAA biogenic COc1cc2nc(CN(CCO)[C@H]3CS(=O)(=O)C[C@H]3O)nc(N3CCCCC3)c2cc1OC 247951329 MBSNCQVJMRYXFO-ZWKOTPCHSA-N 480.587 0.590 0 50 JCAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(C(=O)c2nn(C)c3ccccc23)CCCNC1=O 1704337149 WVHADAICWAIPKH-OXQOHEQNSA-N 470.574 0.961 0 50 JCAA CCOCn1nnc(C(=O)N2CCN(C(=O)[C@H](O)Cc3ccccc3Cl)C[C@H]2C)c1N 2325829050 ZCHHMFASSBIWBL-CZUORRHYSA-N 450.927 0.784 0 50 JCAA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF 25668028 SUUHZYLYARUNIA-YEWWUXTCSA-N 453.467 0.940 0 50 JCAA in-vivo O=C(c1ncn(-c2ccccc2)n1)N1CCC(Cc2cn(CCN3CCOCC3)nn2)(C(=O)O)CC1 1875355712 NZINAHAZABNDOB-UHFFFAOYSA-N 494.556 0.741 0 50 JCAA O=C(CNC(=O)c1cccs1)N[C@H]1CC(=O)N(C2CN(C(=O)CSCc3cscn3)C2)C1 1875322118 IXYAKEZNUBBSNW-ZDUSSCGKSA-N 493.636 0.796 0 50 JCAA NC(=O)c1ccccc1NCC(=O)N1CC2(CCC2)C[C@@H]1CNC(=O)C[C@@H]1CC(=O)NC1=O 1875359643 LLLOBXQWZZQVSJ-HUUCEWRRSA-N 455.515 0.138 0 50 JCAA CC(=O)N[C@@H]1[C@H](OC(=O)c2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 239296820 DLKRIXVLJJCBNV-CWVBCOCOSA-N 451.428 0.500 0 50 JCAA C[C@@H]1Cc2cc(C(=O)N[C@H]3CS(=O)(=O)C[C@H]3N3CCCCC3)ccc2N1S(C)(=O)=O 241588382 PCRNXGCEDHVGKJ-DKSSEZFCSA-N 455.602 0.779 0 50 JCAA COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C(N)=O)CC3)c3ccccc3c2=O)cc1 3660363 DOLNZEQFNYQWOE-UHFFFAOYSA-N 463.494 0.848 0 50 JCAA