smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1 2724621 CHRYZCFGKROJFA-SANMLTNESA-N 542.032 4.838 0 50 KJAA CC(=O)Nc1ccc(C(=O)N(Cc2ccc(OC3Cc4ccccc4C3)cc2)[C@H]2CCCCNC2=O)cc1 12338211 CODVXKXNUGIHFM-LJAQVGFWSA-N 511.622 4.502 0 50 KJAA CCOC(=O)c1sc(N[C@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 97950961 PDCCPSFHKAVBQH-FQEVSTJZSA-N 537.849 4.957 0 50 KJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(I)cc1 100212195 XWAJIOGHIYSHFD-XKZIYDEJSA-N 540.382 4.649 0 50 KJAA C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21 165119700 HHGHJWFDGDHDSS-ZLZVUVTQSA-N 628.041 4.658 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4c(c3)ncn4C)c(=O)cc1[C@@H](NC(C)=O)CC2 263584973 COXHKQAUBZSKFE-AHWVRZQESA-N 645.782 4.922 0 50 KJAA biogenic CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1ccccn1 888088793 RKWATLAGHMQULF-XCZPVHLTSA-N 602.732 4.588 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc2c(c1)OCO2 888090290 PWDXQXZYVWLAEB-DDILOZNCSA-N 567.978 4.937 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(c3ncnc4sccc34)C[C@H]1NC(=O)CC2 1616068652 IKYQTTSKVRUXKC-PKTZIBPZSA-N 516.623 4.719 0 50 KJAA Cn1cc(N(C(=O)c2ccccc2)[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C2CCN(C3CCCCC3)CC2)cn1 2325826650 IGVONSGQTWKOJK-PMERELPUSA-N 557.695 4.890 0 50 KJAA COc1ccc(-c2cn(C[C@@H]3CCN(C(=O)[C@H]4[C@@H]5C(=O)N(Cc6ccccc6)C(=O)[C@H]5C=C[C@H]4C)CC3(F)F)nn2)c(Cl)c1 2325835124 FEOXIJASURCWSV-NEUZBEQKSA-N 624.088 4.714 0 50 KJAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1122311 IXADKDLDWDSSHI-UHFFFAOYSA-N 524.400 4.609 0 50 KJAA COC(=O)c1cccc(O[C@@H](NC(=O)c2ccc(C)cc2)C(Br)(Br)Br)c1 1232316 LYTFNUYAKBSKKJ-QGZVFWFLSA-N 550.041 4.755 0 50 KJAA Cn1cnnc1C1CCN(Cc2cc(-c3ccccc3)ccc2OCC(=O)Nc2ccc3c(c2)OCO3)CC1 12508441 KWUOGCWLPPKPOM-UHFFFAOYSA-N 525.609 4.608 0 50 KJAA Cc1ccccc1CSc1nnc(CCNC(=O)CN2C[C@@H](c3ccccc3)CC2=O)n1-c1ccc(F)cc1 100906353 PUZSJEWKMWPSGD-DEOSSOPVSA-N 543.668 4.682 0 50 KJAA O=C(N[C@@H]1CCCN(c2ccc(Br)cc2)C1=O)c1ccc(Br)c(C(F)(F)F)n1 1875317983 IUVXQTXKQJVATJ-CQSZACIVSA-N 521.131 4.551 0 50 KJAA CCOc1cccc(-c2cn(Cc3ccc(C(=O)N[C@H]4CCc5nc(Br)c(Br)n5C4)cc3)nn2)c1 2325831979 WLHIZUFBNAZZFY-IBGZPJMESA-N 600.315 4.858 0 50 KJAA CCCCN1C(=O)c2ccc(C(=O)N[C@@]34CC[C@@H](C[C@@H]3n3cc(-c5cc(F)c(Br)c(F)c5N)nn3)C4)cc2C1=O 2325836070 BIBIDSBESHUSJI-DQLUVQFMSA-N 613.463 4.878 0 50 KJAA COc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(Cn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)cc2)CC1 2325836212 GHASRLGPIVCQDR-UHFFFAOYSA-N 625.474 4.613 0 50 KJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2 650029 IBKJBHMDQWHHFI-UHFFFAOYSA-N 547.500 4.938 0 50 KJAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(C)(=O)=O 1145227 YNQMLXVSMCWZRW-GOSISDBHSA-N 500.020 4.544 0 50 KJAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl 3051674 JMKUVXSEEQJXIU-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA COc1ccc2nc(NC(=O)CSc3nnc4c5cc(Br)ccc5n(C)c4n3)sc2c1 8701500 KVTMEQMTXDGOHB-UHFFFAOYSA-N 515.418 4.628 0 50 KJAA CCOC(=O)C1=C(COC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=O)N[C@H]1c1ccco1 136191678 IUWDDLITVAYAOS-DEOSSOPVSA-N 540.956 4.549 0 50 KJAA O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 147888362 SVVKRZQAFRVDED-UUZIFAJNSA-N 566.562 4.877 0 50 KJAA CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 253681542 BBNQHOMJRFAQBN-QOUNLNLTSA-N 725.788 4.567 0 50 KJAA COC(=O)c1ccc(NC(=O)CSC2=N/C(=C/c3ccc(OC)cc3)C(=O)N2c2ccc(OC)cc2)cc1 1409358 YZQKGOOGDSYHMZ-LFVJCYFKSA-N 531.590 4.606 0 50 KJAA Cn1nc(/N=[N+](\[O-])c2cnn(C)c2C(=O)Nc2ccc(Cl)cc2)cc1C(=O)Nc1ccc(Cl)cc1 22019016 DPLVXHUKOYCJHO-OVXWJCGASA-N 513.345 4.891 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2cccc(Cl)c2Cl)cc1 59626807 ZSVPOVGTJPIUGD-UHFFFAOYSA-N 536.456 4.985 0 50 KJAA COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 145961922 QUSSZSMDFABHLI-UHFFFAOYSA-N 555.557 4.993 0 50 KJAA COc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)c(OC)c1OC 170612677 YELFAUAEOZKVLG-QFIPXVFZSA-N 511.372 4.659 0 50 KJAA COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253413133 TWZGYWVMXJXELQ-QYTMHSNXSA-N 705.757 4.732 0 50 KJAA biogenic Cc1cc(C)c(C)c(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCNC(=O)[C@H]3c3ccccc3Br)cc2)c1C 2325834116 BKINUQYHRYJFBC-HHHXNRCGSA-N 614.562 4.586 0 50 KJAA COc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1 2325837415 LUPHMTOFEXZDDS-UHFFFAOYSA-N 631.321 4.836 0 50 KJAA C[C@@H]1CN(C(=O)c2cccc(C(=O)N3CCC(n4cc(-c5cccc(NCc6cccs6)c5)nn4)CC3)c2)CCN1c1nccn2cnnc12 2325844981 WBHSHYDHYNUFCT-RUZDIDTESA-N 687.834 4.885 0 50 KJAA O=C(OCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1)[C@@H]1CCCN(C(=O)N2CCc3sccc3C2)C1 2325875234 KTIJFIBYEAUOOB-CTNGQTDRSA-N 552.678 4.514 0 50 KJAA CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2859278 LVMISEPRTNNWJJ-UHFFFAOYSA-N 527.956 4.891 0 50 KJAA COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)CCn3ccc(C)n3)cc2c(OC)c1OC 12041808 WWEZQGXVFKPUJE-UHFFFAOYSA-N 549.647 4.632 0 50 KJAA Cc1ccn(CCC(=O)N(CCc2ccc(F)cc2)Cc2cc3cccc(C)c3nc2N2CCC[C@@H](O)C2)n1 14953938 TYIGNFFTSAZLCP-MUUNZHRXSA-N 529.660 4.810 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4cccs4)nn3c2=O)cc1C 25784165 RANVZRQZTQVBBF-HZHRSRAPSA-N 511.632 4.987 0 50 KJAA COc1ccc(NC(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 150345879 QKOIZGHSYUPFFZ-HKBQPEDESA-N 641.652 4.798 0 50 KJAA COc1ccc(C(=O)COc2ccc3occ(C(=O)c4cc(OC)c(OC)c(OC)c4)c3c2)cc1OC 170622162 XZVJXXIMVKJLED-UHFFFAOYSA-N 506.507 4.969 0 50 KJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 822982585 MLMNSFLNAAXNJR-UHFFFAOYSA-N 505.596 4.578 0 50 KJAA Cc1cc(Nc2nccc(-c3cccnc3)n2)ccc1NC(=O)c1cccc(NC(=O)/C=C/CN(C)C)c1 1875380161 GQDFAEDDGNDJJF-UXBLZVDNSA-N 507.598 4.899 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)Cn1c(=O)oc3ccccc31)CCCCN(C(=O)c1sc(C)nc1C)CCn1ccnc1-2 2356134544 RUNMOYMBQHINNG-UHFFFAOYSA-N 658.781 4.774 0 50 KJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c(Cl)c3N2)cc1OC 714929 KZRPADTXGAHOKI-GHTZIAJQSA-N 577.991 4.812 0 50 KJAA COc1cc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)cc(OC)c1OC 1193965 CLJVKIIUYMDMNP-HSZRJFAPSA-N 511.372 4.659 0 50 KJAA Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(CN4CCN(Cc5cccnc5)CC4)cc3)C2)s1 20774962 YMPSNRJWIIAYFV-AREMUKBSSA-N 504.700 4.701 0 50 KJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1cc(Cl)c(Cl)cc1Cl 59630875 BBFFVBRVPQMNFA-UHFFFAOYSA-N 530.817 4.575 0 50 KJAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 230004048 LQWKXNWJTASVRH-OYUWMTPXSA-N 502.567 4.539 0 50 KJAA CCN1CCC(N[C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(C/C=C/c3ccccc3)C2)CC1 299770627 XDTFEVNYUAFZLA-KPDMQJOWSA-N 569.716 4.584 0 50 KJAA CCOC(=O)[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2OC)C[C@]1(C)C(F)F 1875347301 STQQEGSELJQHQT-WLFKAVNJSA-N 528.596 4.781 0 50 KJAA Cc1cccc(-n2c(O)nc3cc(C(=O)OCC(=O)c4cc(C)n(-c5c(C)n(C)n(-c6ccccc6)c5=O)c4C)ccc3c2=O)c1 2325847072 YUQHAXITKUQUPA-UHFFFAOYSA-N 617.662 4.645 0 50 KJAA CCCC(=O)CC[C@H](C)[C@@H]1OC(=O)CC=C(C)[C@H](O)C=C(C)C=C[C@H]2C(=O)[C@@H](C=C[C@H](O)C[C@H](O)[C@H]1C)C(O)=C2C 2332924329 QKLXRUXMYTWQRL-AXYVLTGRSA-N 572.739 4.848 0 50 KJAA Cc1c(N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 1232302 RVSRNNWWDHEEHT-LJQANCHMSA-N 532.653 4.785 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 6227031 WQGRXXZJRJXBHM-WPUHHHFCSA-N 593.499 4.731 0 50 KJAA CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)oc2cc(Br)c(OC(C)=O)cc12 9075752 APGIEDSGAWNELW-UHFFFAOYSA-N 501.377 4.620 0 50 KJAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(Br)ccc4N4CCN(c5ccccn5)C[C@H]43)C2=O)cc1 248288030 HINDZKFFIZMCJN-SVEHJYQDSA-N 574.479 4.681 0 50 KJAA COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@@]23N=C(c2ccccc2)OC3=O)cc1OC 253487605 MOAYBUZKDWDQOI-WEBZSHJMSA-N 537.616 4.918 0 50 KJAA COc1cc(C(=O)NN=Cc2ccc(OC(=O)COc3ccc(Cl)cc3Cl)cc2)cc(OC)c1OC 254556864 SZCBARYDDHHBOL-UHFFFAOYSA-N 533.364 4.768 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3n[nH]c(CCC4CCCC4)n3)c(=O)cc1[C@H](NC(C)=O)CC2 409413627 OQBKMNDTYUDCES-RUZDIDTESA-N 632.762 4.935 0 50 KJAA CCOc1ccc(C[C@@H](C)CN=c2ccc(C(=O)N3CCC(n4cc(Br)cn4)CC3)c[nH]2)cc1 1875361237 UOFIEDUWYDFJML-LJQANCHMSA-N 526.479 4.629 0 50 KJAA C[C@@H]1C[C@@H](c2cn(-c3ccc(Br)cc3F)nn2)CCN1C(=O)c1cc(-c2ccccc2)nc2c1c(O)nc(=O)n2C 2325835801 VKPVLOYBYZSYOC-AEFFLSMTSA-N 618.467 4.592 0 50 KJAA Cc1cc(C)c(NC(=O)Cn2c(=O)/c(=C/c3c(F)cncc3N(C)C)s/c2=C\C(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 2325837052 BKWPWJIEQGADCQ-GLYYIVJSSA-N 600.760 4.864 0 50 KJAA COC(=O)c1ccc(N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 2389043 FZOFBDFHQNZSJB-INIZCTEOSA-N 527.573 4.616 0 50 KJAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1 2857825 BLNRTIYGSUVNSK-UHFFFAOYSA-N 503.653 4.786 0 50 KJAA COc1ccccc1-n1c(SCC(=O)Nc2nc3ccccc3s2)nc(O)c(Cc2ccccc2)c1=O 2919609 DRPZLANLIVJGPZ-UHFFFAOYSA-N 530.631 4.878 0 50 KJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1Cc1ccc(OC)c(C)c1 14963025 QHDSEPVSMBMVNH-LXFBAYGMSA-N 509.606 4.765 0 50 KJAA CCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)COc2ccc(CC)cc2)C(Cl)(Cl)Cl)cc1 100683303 DBEGGSLUTCAFJH-HXUWFJFHSA-N 532.877 4.604 0 50 KJAA CCOc1ccc2nc(NC(=O)C(=O)[C@@H](C(=O)c3ccccc3F)[C@@H]3OC(=O)c4ccccc43)sc2c1 100721620 ZELWNOUFNSTJBZ-ZJSXRUAMSA-N 518.522 4.753 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2ccc(OC)c3ccccc23)CC[C@H]1N1CCN(c2ccccc2OC)CC1 102019655 SADIWQFHQRITTR-LBNVMWSVSA-N 531.697 4.823 0 50 KJAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 247961085 XPHWSLMTNITVDN-APSVEGKFSA-N 531.534 4.731 0 50 KJAA CCOC(=O)c1csc(NC(=O)CCCCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1 252552520 UVKUWXLEKWNBQJ-HSZRJFAPSA-N 652.770 5.107 0 50 KJAA Cc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)ncnc21 1857799537 JDUOEKVCAXBPQL-UHFFFAOYSA-N 567.671 4.678 0 50 KJAA C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CC[C@H](C4CC4)[C@H]3Cn3cc(-c4cc(Cl)cc(Cl)c4)nn3)c2)C[C@@H](C)O1 2325837866 ZBSBIMFRDXYXFD-ZZSDKKEASA-N 618.587 4.991 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100839556 CECKXSMKEGIWRD-FQKMCRJQSA-N 593.057 4.646 0 50 KJAA O=C1[C@@H]2[C@H](c3ccc4ccccc4n3)N3CCC[C@@]3(C(=O)OCc3ccccc3)[C@@H]2C(=O)N1c1ccccc1 245256974 VDIVWQCPHRJJKY-OAJQQGRKSA-N 517.585 4.673 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)NCCc3nc4ccccc4n3C)c(=O)cc1[C@H](NC(C)=O)CC2 252570635 XALHCNFDLCSCHT-GGXMVOPNSA-N 655.796 4.935 0 50 KJAA COC(=O)c1sc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)nc1C 253411372 ONUGUPGYTAGUNU-GMAHTHKFSA-N 670.810 4.587 0 50 KJAA biogenic COc1ccc(-c2oc3c(c2CC(=O)NCC(=O)Nc2ccccn2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443384 MKIFITLMNZEFOO-WGLOFEKDSA-N 660.079 4.707 0 50 KJAA COC(=O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)Cc1csc(Cc2cccc(Cl)c2)n1 1875346546 HGWXVQBZRCPAQN-FQEVSTJZSA-N 519.848 4.819 0 50 KJAA CC[C@](C)(c1ccc(F)cc1)n1cc(CN2[C@@H](C)CN(C(=O)[C@@H]3[C@H](C)C=C[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)C[C@H]2C)nn1 2325832161 AIPWGQYDBBTLGW-QZXGPXLSSA-N 626.777 4.635 0 50 KJAA Nc1c(-c2cn(C[C@H]3[C@@H](C4CC4)CCN3C(=O)c3cccn(Cc4ccccc4)c3=O)nn2)cc(F)c(Br)c1F 2325845505 IWESBUYWAJOHNP-DVECYGJZSA-N 609.475 4.719 0 50 KJAA CCn1nc(CC(C)C)cc1C(=O)N[C@H]1C[C@H]2C(=O)NCc3nc(oc3C)-c3ccc(OC)c(c3)Oc3cc(ccc3O)CCC(=O)N2C1 2356138566 MGJIJFXNYBBVRM-BDYUSTAISA-N 670.767 4.533 0 50 KJAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(COc4cccc(Cl)c4)c3)cc2)ncn1 656995 LQCOHJPRTYQBMP-UHFFFAOYSA-N 524.986 4.771 0 50 KJAA Cc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 1205888 INNWABWQPLXNOD-UHFFFAOYSA-N 524.355 4.573 0 50 KJAA Cc1nn(CC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)c(=O)c2ccccc12 12051575 LBZFHIGJMZBBPY-SANMLTNESA-N 529.612 4.673 0 50 KJAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@H]1[C@H]2C[C@@H](OC(C)=O)[C@@]2(C)[C@H]([C@H](C)CC(=O)O)CC[C@H]12 257356484 IHXQHJYTUOOAEI-VEMHFMDXSA-N 520.663 4.771 0 50 KJAA CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(C=C[C@H](C)[C@@H](C2CCCCC2)O1)C3 953104664 SHRUSRJMZSPNGG-DFOXCPHHSA-N 610.788 4.841 0 50 KJAA Cc1ncc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)cn1 1772817137 HUGYAMWQFDNPKU-UIOOFZCWSA-N 688.880 4.671 0 50 KJAA COc1ccc(CN(C(=O)[C@H]2C[C@H]2C(=O)Nc2ccc(F)cc2F)c2ccc3c(c2)OCO3)c(OC)c1 1775965125 FPPMILVPTIYKFM-UXHICEINSA-N 510.493 4.519 0 50 KJAA COc1ccc([C@@H](CC(=O)NCc2c3c(c(OC)c4c2OCO4)CN(C)CC3)c2ccc3cccnc3c2O)cc1 1857526781 XTULSVAUSGMDLO-XMMPIXPASA-N 555.631 4.513 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 2916431 CLRSFIYWUYQBJO-HDFSHUSISA-N 554.668 4.694 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(SC)cc2)C[C@@H]1C 888088556 FWFWAJBPPRBUML-VBBXZNBUSA-N 610.088 4.561 0 50 KJAA CC[C@H](C)[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](CC(C)C)NC(=O)CCC1 2084381997 CQYFQOINERNYSB-AIKBEYBBSA-N 681.929 4.633 0 50 KJAA COC(=O)[C@@H](Cc1ccc(Cl)cc1)n1cc(CN2[C@@H](C)CN(C(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)C[C@H]2C)nn1 2325831557 JZXYRHYVNIRJTJ-RTPQPHRDSA-N 662.018 4.921 0 50 KJAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(C(=O)[C@H](C)Oc4cccc(F)c4F)CC3)[C@H]2c2ccccc2OC)cc1 2325848262 CMRXPIWSPRBJET-AYJUJVHVSA-N 607.654 4.605 0 50 KJAA O=C1Nc2ccccc2S(=O)(=O)N1Cc1nc(O)c2c(-c3ccc(Br)cc3)csc2n1 2325851394 YPZJSWDRRJJJPC-UHFFFAOYSA-N 517.386 4.563 0 50 KJAA COC(=O)c1sc2cc(NC(=S)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1Cl 20220586 HRXBOPZMPYRTOG-UHFFFAOYSA-N 504.033 4.585 0 50 KJAA CC(/C=C/c1ccco1)=N\NC(=O)COc1cc(I)c(Br)c(I)c1 150412922 CCCHGAFZMZWZDL-VKGNWJIDSA-N 615.003 4.836 0 50 KJAA O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2c[nH]c3ccccc23)C1 200545135 QREZDLAKAAOPJJ-LOSJGSFVSA-N 550.659 4.779 0 50 KJAA COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 263586096 PZAKEZOODSVUDR-PPHZAIPVSA-N 509.580 4.746 0 50 KJAA biogenic CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(Cc2cnc(-c3ccccc3)s2)CCCNC1=O 1704322809 PDVVVAGSUZHGHC-LJAQVGFWSA-N 633.844 4.553 0 50 KJAA O=C(c1ccc(F)cc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 1857800175 NNCVFVFNAWPYAA-UHFFFAOYSA-N 532.018 4.991 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 1857800778 NYBXKXUWLDLNAX-NHCUHLMSSA-N 523.014 4.591 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1cc3c(CC(=O)NCCNc4ncccn4)c(-c4ccccc4)oc3c(=O)cc1[C@@H](NC(C)=O)CC2 2049251995 IVKRNAFGKKCSIH-NDEPHWFRSA-N 663.731 4.837 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4cccc(C)c4C)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2747676 UHDBFELMGKTUBJ-ITNPZBTBSA-N 584.694 4.621 0 50 KJAA O=C(c1ccc(-c2ccc(F)cc2)nc1N1CCC[C@H](CO)C1)N1CCN(C/C=C/c2ccccc2)CC1 14984384 NDLOVZIRBSPVRZ-HATBAZKYSA-N 514.645 4.568 0 50 KJAA Cc1csc(CN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCN(c6cccc(C(F)(F)F)c6)CC5)C4)c3C2=O)n1 102325054 LRLIZYMPWCOLRB-FQEVSTJZSA-N 597.663 4.832 0 50 KJAA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1ccc(OCc2ccccc2)cc1 239433240 XKEYAQVDDHOFAE-NPFIHWEYSA-N 533.580 4.863 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)c3csc(-c4ncccn4)n3)CC1)C(=O)NC2 1772714049 XOPVLLUHFDCVTO-UHFFFAOYSA-N 736.807 4.902 0 50 KJAA C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@@H](Cc2cn([C@H](C)c3ccc(Br)cc3F)nn2)C1 2325836778 UXCPSBYGKUPCBR-ZACQAIPSSA-N 607.322 4.761 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Br)N[C@H](c1ccc(Br)o1)C[C@H]2C(F)(F)F 647208 LVQGMESLWSPDDO-AAEUAGOBSA-N 580.203 4.942 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(C)cc1 783589 CCYIIKWUIHOYEQ-UHFFFAOYSA-N 524.664 4.908 0 50 KJAA COc1ccc(CNC(=O)CC[C@@H]2N=C3c4ccccc4N=C(SCc4cccc(F)c4)N3C2=O)cc1 2967297 SSHXKNIUTHDEPR-DEOSSOPVSA-N 516.598 4.823 0 50 KJAA O=C(NCCOc1ccccc1Cc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 12376598 IAXZGYDPTHRUCM-MUUNZHRXSA-N 514.647 4.779 0 50 KJAA O=C(CC[C@@H]1CN(Cc2ccc(Cl)cc2)CC[C@@H]1N1CCOCC1)NCc1ccc(C(F)(F)F)cc1 208806828 QFJHRWOJDMRTFJ-RDGATRHJSA-N 524.027 4.978 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2n1C 252523154 BZGRLOREPIUFKS-KIAWGTRXSA-N 655.796 4.935 0 50 KJAA COc1ccc2occ([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(OC)c(OC)c6)coc5c43)c(=O)c2c1 263586662 WQPBEXIQFTXWHL-MRXNPFEDSA-N 542.496 4.739 0 50 KJAA biogenic C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCCn3c(=O)c(=O)[nH]c4ccccc43)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848442977 QOHSCQGBVZGNMF-BKMJKUGQSA-N 697.741 4.650 0 50 KJAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCCNC(=O)CN(C)C(=O)c4nn(C)c5c4C[C@@H](CC5)N(CCC(C)C)C(=O)C3)c2c1 1875242386 PSFWYZFQCQEDCQ-HHHXNRCGSA-N 696.849 4.698 0 50 KJAA O=C(N[C@H]1CCCN(c2ccc(Br)cc2)C1=O)c1ccc(Br)c(C(F)(F)F)n1 1875317982 IUVXQTXKQJVATJ-AWEZNQCLSA-N 521.131 4.551 0 50 KJAA Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@H](c3ccccc3)c3ccc(Br)cc3F)CC2)c1 2325835752 SYFDVZRCNCUIGP-GDLZYMKVSA-N 616.553 4.724 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)N3CCO[C@@H](c4cc(F)c(Cl)cc4Cl)C3)c2)c(=O)n(-c2ccccc2)n1C 2325845647 NDYUCXZXQQXMKA-AREMUKBSSA-N 633.529 4.969 0 50 KJAA Cc1c(Br)sc(C(=O)N[C@@H]2CC[C@@H]3CN(C(=O)c4sc5nccn5c4C)C[C@H]3C2)c1C 2325876494 XQBXZZPJIXWTNZ-BZUAXINKSA-N 521.506 4.816 0 50 KJAA Cc1c(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 866674 DYBXOWPMPMRMSB-FUHWJXTLSA-N 502.522 4.655 0 50 KJAA O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1Cl 1077708 XJJYTXBBDMRJSR-FQEVSTJZSA-N 531.396 4.808 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(I)cc2)c2cc(C)cc(C)c2)cc1OC 1176150 LDINYJXDDBAPLN-UHFFFAOYSA-N 580.444 4.759 0 50 KJAA COc1ccc(CCN(C(=O)c2ccc(Cl)cc2)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 18107250 VSEGLBKYNPUHHQ-JOCHJYFZSA-N 510.949 4.513 0 50 KJAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 19894153 UNXQKKCTSBMTLV-CAVYSCNFSA-N 502.611 4.798 0 50 KJAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Cc3ccsc3)cc12 20211396 PJEJQMRHULFMKR-UHFFFAOYSA-N 519.623 4.880 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 150346782 LXIIROFESMFXMS-PNZYDNNZSA-N 623.481 4.528 0 50 KJAA COc1ccc2cc1OCCCN(S(=O)(=O)c1ccc(F)c(F)c1)CCCCN(C(=O)c1ocnc1C)CCn1ccnc1-2 2356134834 FCRSJITYDYVNNQ-UHFFFAOYSA-N 629.686 4.529 0 50 KJAA CCCCOc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@H]3CCCO3)c(Cl)cc2Cl)cc1 12410773 VLXBVYDWCFNRQT-QGZVFWFLSA-N 501.432 4.882 0 50 KJAA CCOc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1 13389050 ISNHLTWBYJRGSL-UHFFFAOYSA-N 516.710 4.911 0 50 KJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2cccc(Cl)c2)CC1 16487736 HCPPFNRBLQSEIF-UHFFFAOYSA-N 504.439 4.538 0 50 KJAA COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 101135411 RVZRFXQNUIMNED-IZLXSDGUSA-N 576.646 4.944 0 50 KJAA CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 162434113 NGNZQSPFQJCBJQ-NSDPJUTJSA-N 785.983 4.724 0 50 KJAA CC(=O)c1ccc2ccccc2c1OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239235528 WCYAYJCZIKECKV-NHUCAYLPSA-N 505.570 4.612 0 50 KJAA Cc1cc(O[C@H](C)C(=O)N(CCC(=O)O)Cc2cc(Br)c3c(c2)OCCO3)ccc1C(C)C 1875342859 KKMVWPHSAQVUAX-QGZVFWFLSA-N 520.420 4.923 0 50 KJAA O=C(NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1)[C@H]1COc2ccccc2O1 14991602 CWISJAPWACNPDK-HSZRJFAPSA-N 507.015 4.728 0 50 KJAA CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19899105 ZZKWVAIEAHEKSR-NSOVKSMOSA-N 527.621 4.890 0 50 KJAA COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OCc1ccccc1 150609190 IAOWYHIXMTUURZ-YPCWPJDZSA-N 656.757 4.956 0 50 KJAA CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1 196177520 QXQZJBBLMSBZHP-UHFFFAOYSA-N 510.598 4.769 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N[C@@H](CC(C)C)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 252569030 VUUBYMFYNQBUJJ-RAHIQWLESA-N 642.757 4.610 0 50 KJAA O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1)Nc1cccc(Br)c1 1074703 HRQUOZUOTDNYFE-UHFFFAOYSA-N 540.418 4.830 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccc(Cl)cc2)cc1 1137152 QBOMQBHTMASYTB-UHFFFAOYSA-N 500.020 4.621 0 50 KJAA CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2867133 MJXCRUICLYXUHT-UHFFFAOYSA-N 542.381 4.740 0 50 KJAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@@H]1CCCO1 102558493 GRYZGOUCWNYSEM-LJAQVGFWSA-N 537.664 4.567 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OCC(C)C)cc2)C[C@@H]1C 888090340 TXGUOGMFLRBOAF-XTZSJBKOSA-N 636.101 4.873 0 50 KJAA Cc1n[nH]c(C)c1CC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1800430505 ORPJWRSPYHKXLE-SVBPBHIXSA-N 704.923 4.842 0 50 KJAA Cc1nn(-c2ccccc2)c2c1C(=O)[C@@]1(C)C(=C2)Oc2c(-c3ccc4c(O)nc(=O)n(Cc5ccco5)c4n3)c(O)c(C)c(O)c21 1848442964 QDHHYNYITYBNBG-UMSFTDKQSA-N 615.602 4.907 0 50 KJAA CN(CC1CN(C(=O)OCc2ccccc2)C1)C(=O)c1ccc(OCc2ccc(Br)cc2)nc1 1875333958 RFOHVLNJSQMBKV-UHFFFAOYSA-N 524.415 4.764 0 50 KJAA CC(C)(C)OC(=O)NCc1nc(-c2ccc(NC(=O)c3cncc(-c4ccc5c(c4)CCO5)c3)cc2)n[nH]1 1875351286 QFZPJXDPGSOWIK-UHFFFAOYSA-N 512.570 4.746 0 50 KJAA CC(C)(C)OC(=O)c1cc(Br)cc(N2CC[C@@H](NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)C2=O)c1 2325837777 XDHDBBLDJNBNPD-JOCHJYFZSA-N 618.326 4.947 0 50 KJAA O=C(c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)N1CCO[C@H](c2cn([C@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325843450 FZZNAHFYSNBYEC-SVBPBHIXSA-N 630.478 4.915 0 50 KJAA COC(=O)[C@]1(c2cccc(Br)c2)CCN(C(=O)[C@H](NC(=O)Cc2ccc(Br)cc2)c2ccccc2)C1 2325846514 IROHTRBUFXSCNO-LEAFIULHSA-N 614.334 4.955 0 50 KJAA O=C(C[C@@H](c1ccc(F)cc1Cl)C(F)F)N[C@H](Cc1ccc(I)cc1)C(=O)O 2325861249 KLIFRWXSLPYAHM-GOEBONIOSA-N 525.692 4.635 0 50 KJAA CCc1ncc(C(=O)N2CCCCN(C(=O)[C@@H](C)n3cc(Cl)cn3)CCn3ccnc3-c3ccc(OC)c(c3)OCCC2)cn1 2356134039 UUQVFLIMYABIMT-HSZRJFAPSA-N 635.169 4.556 0 50 KJAA Cc1ccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3cc(Br)ccc3n2)cc1C 696082 HEBAWWMXVHCUNJ-UHFFFAOYSA-N 524.440 4.859 0 50 KJAA COc1cc(C(=O)N[C@@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc(OC)c1OC 25577813 ZXVKPVLNWSZYPW-IBGZPJMESA-N 520.866 4.742 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 100534147 JFQQGOBBNAXTMX-BUDNTJSZSA-N 619.095 4.768 0 50 KJAA COc1ccc(CNC(=O)[C@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1 252527752 DGFPMQGJNKIBAD-SUYBVONHSA-N 603.716 4.625 0 50 KJAA COC(=O)C[C@H](c1cc2ccc(OC)cc2nc1O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253623956 VWMMUDVGBVKRSB-JOCHJYFZSA-N 527.577 4.544 0 50 KJAA biogenic COC(=O)[C@@]1(c2cccc(Br)c2)CCN(C(=O)[C@H](NC(=O)Cc2ccc(Br)cc2)c2ccccc2)C1 2325846516 IROHTRBUFXSCNO-NAKRPHOHSA-N 614.334 4.955 0 50 KJAA C[C@@H]1CC[C@H]2CNC(=O)C3(CCNCC3)COCC=CCN(c3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccc(Cl)c(c3)C(=O)N2C1 2325894048 QFFNSNYAUPDAKO-RDGATRHJSA-N 683.193 4.867 0 50 KJAA COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc(OC)c1OC 22017530 UBARRXXIBVZBJQ-PXDATVDWSA-N 505.640 4.970 0 50 KJAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(OCc4ccccc4)cc3)c2=O)=N1 100837965 CBDTWJMCTKRCFB-OCEWKHMESA-N 530.671 4.827 0 50 KJAA O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCc1cccc(F)c1 102089161 DRKHOBYJQCINQJ-BHBYDHKZSA-N 547.694 4.512 0 50 KJAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 239038608 DNOAUEBSLOJGFH-FLKJNDQDSA-N 514.581 4.619 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCc3ccc(F)cc3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088624 IQMUBJPPVQKSDU-HVNZXBJASA-N 605.707 4.798 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c([C@H]2COc3ccccc3O2)n1 888089701 ZYVFTVFIZKEGCD-BTVWIUPZSA-N 698.777 4.959 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)C[C@@H]1C 888090677 NTTAEAHLYHDDBS-FLXXOSBISA-N 674.062 4.797 0 50 KJAA CC(=O)c1ccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(OCC5CC5)cc(c4)C(=O)NCCC(=O)N[C@H]3C2)s1 952857539 PTNQULVDHKEEOZ-WUFINQPMSA-N 617.724 4.581 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3ccc(SC)cc3)C[C@@H]1NC(=O)CN(C)C2 952859650 ZENVDGLHGLLDHX-WNJJXGMVSA-N 533.694 4.541 0 50 KJAA CC[C@@H]1CCc2nc(O)c(-c3noc(C4CCN(S(=O)(=O)c5ccc6c(c5)CCCC6)CC4)n3)cc2C1 1875343584 NZHRGLHHSZDBGG-GOSISDBHSA-N 522.671 4.799 0 50 KJAA Cc1ccc(C(=O)N2CCNC(=O)[C@@H]2c2ccc(Br)cc2)c(-n2cc(Cn3ccnc3-c3cccs3)nn2)c1 2325831215 BNKXMTYNARMMFB-VWLOTQADSA-N 602.518 4.625 0 50 KJAA CCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(C)cc5)c5ccccc54)c(=O)n3n2)cc1 2673295 PELQWIDRTZQNPQ-QPLCGJKRSA-N 522.630 4.770 0 50 KJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br)N1CCN(Cc2ccccc2)CC1 8443642 QBACETVHWJUYPG-UHFFFAOYSA-N 534.336 4.729 0 50 KJAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cs1 59626907 PUJLYGQIYXKKCC-UHFFFAOYSA-N 527.075 4.607 0 50 KJAA C[C@H](C(=O)OCC(=O)Nc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc4ccccc34)cc2C1=O 150392051 GNSLAYRSRQJKAL-OAQYLSRUSA-N 629.625 4.955 0 50 KJAA O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc5ccccc5c4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1cccc(F)c1 253531410 KWTNRJJQQQYHRL-WIIGKZCBSA-N 546.562 4.650 0 50 KJAA CNC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc(C(C)(C)C)c1 2325865685 MFDSSROLVNZGPW-DEOSSOPVSA-N 594.503 4.810 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1 2059810 DDUAOQKIQXNVSN-FJSZTYFPSA-N 546.652 4.569 0 50 KJAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2I)C(Cl)(Cl)Cl)cc1 3137482 JNYJBGMLDTZZPU-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA C[C@H](NC(=O)c1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)[nH]c1=O)c1cccc2ccccc12 19811547 SKYGXULRBOPNKX-DDVUFSRBSA-N 506.650 4.850 0 50 KJAA O=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1/C=C/[C@@H](O)COc1ccc(I)cc1 888088208 UYFMSCHBODMWON-BALKFHRXSA-N 512.384 4.582 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3c(C)nc4ccccc43)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088712 NGCAQFCOPHSTDG-UBOZLPQGSA-N 641.769 4.774 0 50 KJAA CC(C)(c1cn(-c2ccc(Br)c(Cl)c2)nn1)N1CCN(C(=O)c2cc(N3CCNC3=O)ccc2Cl)CC1 2325831595 KRPATKWBSGFRGO-UHFFFAOYSA-N 607.340 4.559 0 50 KJAA Cc1nc(C)c(C(=O)N2CCCCN(C(=O)Cn3cnc4ccccc4c3=O)CCCn3ccnc3-c3cccc(c3)OCC2)s1 2356136560 ZIDXNNMGQIDIFV-UHFFFAOYSA-N 639.782 4.567 0 50 KJAA O=C(CCc1ccncc1)N1CCCCN(C(=O)CCn2cnc3ccccc3c2=O)CCn2ccnc2-c2cccc(c2)OCCC1 2356136889 AHYHEWUZWGIMIM-UHFFFAOYSA-N 647.780 4.598 0 50 KJAA CCOC(=O)C1=C(C)N=C2S[C@@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)c(OC)c1 974089 WYGXEVQGKPYDCV-RBBKRZOGSA-N 545.455 4.901 0 50 KJAA Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(Br)c1 1074793 RAHJKCNCLRIGQB-UHFFFAOYSA-N 529.247 4.545 0 50 KJAA CCCCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F 3832823 QEMGDBNHWRZHTP-UHFFFAOYSA-N 518.436 4.543 0 50 KJAA CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccccn1 888088707 MWBOPDPRSCIFGB-AHKZPQOWSA-N 588.705 4.545 0 50 KJAA CN(Cc1ccccc1OCc1cn(Cc2ccc(C(C)(F)F)cn2)nn1)C(=O)C12CCC(C(=O)O)(CC1)CC2 1875324933 ORDKJNSNHNIVQZ-UHFFFAOYSA-N 553.610 4.796 0 50 KJAA C[C@H](C(=O)N1CC[C@@H](C2CC2)[C@@H]1Cn1cc(-c2ccc(Cl)cc2F)nn1)N1C(=O)c2ccc(Br)cc2C1=O 2325830746 PXBMDDITAREEON-OSDILXSKSA-N 600.876 4.812 0 50 KJAA COc1ccc(Br)c2c1CCN(C(=O)C(=O)Nc1ccc(CNC(=O)c3ccc(Br)cc3)cc1)C2 2325843368 CTSNJTUQEAIAQX-UHFFFAOYSA-N 601.295 4.674 0 50 KJAA C[C@H](c1ccc(Br)cc1F)n1cc(CN(C)CCN(C)C(=O)c2cc(=O)n(C)c3ccc(Br)cc23)nn1 2325844345 FQIDKFPGFVCGPA-MRXNPFEDSA-N 634.348 4.607 0 50 KJAA CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)C1 8583556 ZZKFNAVZDIIRTM-OAQYLSRUSA-N 567.063 4.749 0 50 KJAA Cc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)sc1Cc1cc(Cl)ccc1Cl 8818948 KCXZOGUHNHUIOY-UHFFFAOYSA-N 502.470 4.727 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CC(F)(F)F)cnc2n1CCc1ccccc1 14755703 RUTWUCHLCVUSCB-UZLBHIALSA-N 518.536 4.936 0 50 KJAA CSCC[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 1772492628 VBFWCPMYEUWENW-LHZKHRLISA-N 521.720 4.613 0 50 KJAA CC[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)[C@H](CC)CN1Cc1ccccc1 2325844715 OVLLRKHWDSVOEA-URLMMPGGSA-N 615.800 4.825 0 50 KJAA C[C@@](Cc1cccc(Br)c1)(NC(=O)[C@@H]1CN(C(=O)c2ccc(Cn3cc(-c4cccc5c4C(=O)NC5=O)nn3)cc2)CCO1)c1ccccc1 2325899786 XKLWJMKPLRQKMR-YAYIQTBWSA-N 733.623 4.755 0 50 KJAA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(C)nn(-c5ccccc5)c4C)c(=O)n32)cc1 2784536 JDNYHOOOFRHLFY-RAWKODRKSA-N 575.694 4.685 0 50 KJAA CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2C1=O 150393919 MYIFARXPGMDCIC-VWLOTQADSA-N 640.476 4.982 0 50 KJAA C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(OCC)cc4Br)c(=O)n32)cc1OCC 214019099 QYXMPEBICAYLEN-PRLWALMFSA-N 657.583 4.932 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252527540 CUYRWMXIWNCVDB-MXBOTTGLSA-N 616.715 4.897 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3cccnc3OC)c(=O)cc1[C@@H](NC(C)=O)CC2 263585479 JCLSEIOPVSKUIP-DEOSSOPVSA-N 604.704 4.878 0 50 KJAA biogenic Cc1ccccc1-c1nn(-c2ccccc2)cc1[C@H]1CC(c2cccs2)=NN1C(=O)CN1CCOCC1 328596923 BNRUCVFGGFMZIF-AREMUKBSSA-N 511.651 4.919 0 50 KJAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cccc3[nH]ccc23)CCCNC(=O)c2csc1n2 1772817544 OPKVKUOAGZJETI-SVEHJYQDSA-N 669.833 4.884 0 50 KJAA CCOC(=O)[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2OC)C[C@@]1(C)C(F)F 1875347300 STQQEGSELJQHQT-HHAUDXLFSA-N 528.596 4.781 0 50 KJAA CCOCCOCC(=O)N(Cc1ccnc(OC2CCOCC2)c1)[C@H](C(=O)NC)c1ccc(-c2ccc(C)cc2)s1 2325839296 OTMUTZVPEAUSIX-PMERELPUSA-N 581.735 4.545 0 50 KJAA C[C@H](c1ccc(F)cc1)N1CCC[C@H](NC(=O)N=c2[nH]nc(-c3cc(Cl)cc(Cl)c3)s2)C1=O 2325852206 WDYJWPLKVPOWEV-XIKOKIGWSA-N 508.406 4.947 0 50 KJAA CN(C)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3c(Cl)cccc3Cl)N(C[C@H]3CCCO3)C2=S)cc1 2307775 VFFWEKANGLVRLB-YLJYHZDGSA-N 521.470 4.569 0 50 KJAA Cc1c(C2=CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1CC(=O)N1CCCC1 8599597 NGHAEFORPVUCOZ-UHFFFAOYSA-N 542.499 4.813 0 50 KJAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NCc3ccncc3)cc12 14749106 FKGLLQNMUCOMCM-UHFFFAOYSA-N 526.597 4.529 0 50 KJAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1 100839641 KLBGQQJVMKBCIK-ASSGYOTOSA-N 530.671 4.829 0 50 KJAA COc1cc([C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC 150343528 BNVMFCREHRTWMW-UMSFTDKQSA-N 650.736 4.703 0 50 KJAA O=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2Cl)c1 855876 CLCLADVTSRTGNO-UHFFFAOYSA-N 509.765 4.854 0 50 KJAA CC(=O)Nc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1145035 KKNRALMOEUFSMH-UHFFFAOYSA-N 516.417 4.550 0 50 KJAA COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)C(C)C)cc1 2867041 WDVIZOSDOSTEIQ-HXUWFJFHSA-N 522.458 4.988 0 50 KJAA CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 2867098 MMQTXGFNZXCUBX-UHFFFAOYSA-N 538.855 4.635 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)CC(C)(C)OC)cnc2n1CCc1ccccc1 14541627 JLRNFGLJKIBYCY-TZIWHRDSSA-N 522.646 4.656 0 50 KJAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O 150652921 LXKFWDNLLKDWAS-WIIGKZCBSA-N 639.679 4.556 0 50 KJAA O=C(Oc1ccc(OCc2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239259354 ZBYFVANBDHDMNC-YFYZGSBZSA-N 519.597 4.835 0 50 KJAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(Cc1ccccc1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704338530 FKNRZLOTCZNJDG-OIFRRMEBSA-N 670.884 4.617 0 50 KJAA Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Cc1csc(S[C@H](C)C(N)=O)n1 2325852337 AHMYORPTZLBJFH-CYBMUJFWSA-N 522.574 4.870 0 50 KJAA Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O 2191937 OHDLQXMQGOGGML-UHFFFAOYSA-N 592.068 4.678 0 50 KJAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2I)C(Cl)(Cl)Cl)c1 3053102 DDSOMEGWGOYDFB-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2 25557792 URORLZXVTFVIPS-UHFFFAOYSA-N 520.680 4.677 0 50 KJAA in-vitro COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(Cl)cccc4Cl)c(=O)n32)cc1 43759559 GWUYPWLLKPUPRY-PZDOZLBDSA-N 517.434 4.502 0 50 KJAA CCOC(=O)N1CCc2c(sc(NC(=O)COc3ccccc3OC)c2C(=O)Nc2ccc(OCC)cc2)C1 59749823 ZRBRFSSIDKTUKT-UHFFFAOYSA-N 553.637 4.940 0 50 KJAA Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1 72317087 ZIUDADZJCKGWKR-AREMUKBSSA-N 512.683 4.624 0 50 KJAA in-vitro COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1Br 229891934 LRPQLIFIQYMTRH-NDBXHCKUSA-N 547.380 4.995 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(O)c(OC)c1 888089608 RKGDTPBUBRVVGL-KYPWRMEMSA-N 569.994 4.923 0 50 KJAA CCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1218833 WAUKPQHMYUVSLL-QGZVFWFLSA-N 509.242 4.929 0 50 KJAA CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2c2ccccc2)sc2c1CCCC2 2785765 AXGWFIUUASJMRV-KGENOOAVSA-N 563.705 4.961 0 50 KJAA COc1ccccc1CCC(=O)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 22853138 LLERZYQJGBEDIY-GDLZYMKVSA-N 542.724 4.658 0 50 KJAA CCc1cc(Br)cc(CC)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101069092 ZXZSJAGPIJZABH-KHFRZORUSA-N 521.455 4.931 0 50 KJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)N(C)Cc2cscn2)CC1 101960686 HGFIVBSIYFGRKQ-XTEPFMGCSA-N 547.769 4.603 0 50 KJAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(Br)c1O 226873475 KNNPXRVDEKMFOZ-QZNHQXDQSA-N 527.346 4.744 0 50 KJAA COc1cc([C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253471277 OPIYHTSWBHWRNZ-OAHLLOKOSA-N 521.444 4.579 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 263585538 JUNKHPMXUUHJPS-ZXRKZBAXSA-N 645.753 4.502 0 50 KJAA biogenic COc1cc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)C 888090151 FSDRXANPOLOOTH-UMQLDTHWSA-N 652.100 4.634 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc2c(c1)OCO2 888090293 PWDXQXZYVWLAEB-KYPWRMEMSA-N 567.978 4.937 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OCC(C)C)cc2)C[C@H]1C 888090338 TXGUOGMFLRBOAF-MWWFPHHBSA-N 636.101 4.873 0 50 KJAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2c[nH]c3ccccc23)CCCNC(=O)c2csc1n2 1772818042 XCRHVKUCOQKVNE-SVEHJYQDSA-N 669.833 4.884 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1cc3c(CC(=O)NCCCN(C)C)c(-c4ccccc4)oc3c(=O)cc1[C@@H](NC(C)=O)CC2 2049252102 STBWPXBZEOZDJS-NDEPHWFRSA-N 627.738 4.887 0 50 KJAA CCc1c(C)sc2nc(S[C@H](C(=O)N3CCC[C@@H](C(N)=O)C3)C(C)C)n(-c3cccc(C)c3C)c(=O)c12 2325727195 DHKNAFKZCBMIRA-XXBNENTESA-N 540.755 4.775 0 50 KJAA COc1ccc(OS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Oc4ccc(OC)cc4)ccc2-3)cc1 2690028 PMUCYMXYMHXYFD-UHFFFAOYSA-N 538.599 4.810 0 50 KJAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccccc1 20991908 WIQOWBNZMFKVBA-ZCYQVOJMSA-N 525.571 4.526 0 50 KJAA Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1 68206550 CDJNNOJINJAXPV-UHFFFAOYSA-N 525.535 4.535 0 50 KJAA in-vitro CC[C@H](C)C(=O)N1c2ccc(C)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 150449422 LXTVTBVZFQPUAY-HNNXBMFYSA-N 647.793 4.958 0 50 KJAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229968491 RWJVPNNPOYZWRN-RBZQAINGSA-N 506.942 4.576 0 50 KJAA O=C1[C@H]2[C@@H](c3cccnc3)N(c3ccc(Br)cc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 229979038 QWVYWZXTRYISRT-XUVXKRRUSA-N 518.289 4.914 0 50 KJAA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc(OCc2ccccc2)cc1 239309066 HFALMJXTOYRLED-USYGTZDMSA-N 533.580 4.863 0 50 KJAA Cc1cccc(/C=C/c2cc(C(=O)NC[C@H]3[C@@H](C)N(C)CCN3C)c3cc(Br)ccc3n2)c1 2325855793 OVOMQHDLRIMWSG-IBDZJSBUSA-N 507.476 4.840 0 50 KJAA O=C1NC(=O)c2c1cccc2-c1cn(Cc2nn3c(c2C(=O)NCc2oc4ccc(F)cc4c2-c2ccccc2)CCC3)nn1 2325899571 LKRWEIQTFRKATH-UHFFFAOYSA-N 601.598 4.502 0 50 KJAA COc1cc(Cl)cc2cc(C(=O)N3CCCCN(S(=O)(=O)N(C)C)CCOc4cccc(c4)-c4nccn4CCC3)oc12 2356140141 VWRHDVMITIWLOT-UHFFFAOYSA-N 630.167 4.772 0 50 KJAA CC(C)c1cc(I)ccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2cccs2)n1C 2860387 OMFHVUFEKWORRF-ZDUSSCGKSA-N 569.494 4.826 0 50 KJAA C[C@H](NC(=O)CCCCCCCCC(=O)N[C@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 5221553 PZRMTWUETISIOM-BFHHXVSESA-N 524.658 4.797 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150617064 QFUVNZNNQZNZCW-DTDQMKFYSA-N 634.714 4.585 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOc1ccccc1OC 150653259 DKRUMBWSXBQJNG-UNFOWLHKSA-N 647.769 4.893 0 50 KJAA biogenic COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1Br 248259288 UYWXKCLFANPCNP-VPBXCIAMSA-N 547.380 4.995 0 50 KJAA COc1ccccc1[C@@H]1[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCC(=O)N1c1ccc(C)cc1 2325714037 VCOMVLXSLSMWTB-FUFSCUOVSA-N 600.112 4.814 0 50 KJAA COC(=O)[C@@H]1C[C@H](n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CN1C(=O)[C@@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1 2325831396 GOKQICVCIBMLEJ-CGYQNGNCSA-N 621.319 4.691 0 50 KJAA CN1CCN(c2cc(F)c(Br)cc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1 2325843417 FGMIRTDTPIIBPS-UHFFFAOYSA-N 621.960 4.993 0 50 KJAA Cc1nn(Cc2cccc(Br)c2)cc1C(=O)N1CCO[C@H](c2cn(-c3cccc(Br)c3C)nn2)C1 2325845759 QFFUYUDQMUPZQC-DEOSSOPVSA-N 600.315 4.868 0 50 KJAA Cc1ccc(C(=O)N2CC(C)(C)[C@@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 2325848831 SSRRTWKXWAJTSO-IXFSTUDKSA-N 639.501 4.883 0 50 KJAA Cc1nn(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)c(C)c1Br 2784048 SBYCMOAODXHPLC-UHFFFAOYSA-N 515.412 4.761 0 50 KJAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3034917 URAYMSKZNIAAPW-CYBMUJFWSA-N 522.667 4.970 0 50 KJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3C2=O)cc1 12243427 XISXBRAVSXFOQD-UHFFFAOYSA-N 509.528 4.832 0 50 KJAA C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O 15262607 BKGUPIVDQHHVMV-TZBHXCTPSA-N 514.571 4.610 0 50 KJAA biogenic,in-vitro CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 226178713 DRALDEYSNGRUOW-KHFAYXATSA-N 586.800 4.546 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@@H](C)Cc3ccco3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088272 DDZSUXZBGUPTGU-VSBMSIFKSA-N 591.705 4.640 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2cncc(O)c2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817829 SXGJGHFDZCZVRJ-UIOOFZCWSA-N 689.864 4.674 0 50 KJAA CCOC(=O)N1CCN(C(=O)CC[C@@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)CC1 1857525550 GXOSOLHKVMYJQT-UOUOZPLMSA-N 532.766 4.694 0 50 KJAA Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccc(Br)cc4)C(=O)C3)c2)c1 2325832200 BHMZZWLSTVNOSU-UHFFFAOYSA-N 621.351 4.805 0 50 KJAA COc1ccc([C@H](CNC(=O)[C@@H]2C[C@H]2c2cccc(Br)c2)NC(=O)[C@H]2CC[C@@H](C)S2)cc1 2325876861 COCPYHQYNROLIP-AJBGWJBCSA-N 517.489 4.819 0 50 KJAA Cc1cc(I)ccc1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2)n1C 2843558 RVWCWXNNZKUBEA-AWEZNQCLSA-N 508.385 4.599 0 50 KJAA COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC 3989256 CMLUGNQVANVZHY-POURPWNDSA-N 645.149 4.871 0 50 KJAA investigational CN(Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)cc1)Cc1ccc2ncccc2c1 15005335 DIXZQZQPLJWHMW-MUUNZHRXSA-N 530.713 4.595 0 50 KJAA CCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)COc2ccc(CC)cc2)C(Cl)(Cl)Cl)cc1 100683299 DBEGGSLUTCAFJH-FQEVSTJZSA-N 532.877 4.604 0 50 KJAA COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2c(F)cccc2Cl)o1 218385614 AYSNCWOAXUNYGH-GOSISDBHSA-N 510.949 4.873 0 50 KJAA biogenic C[C@H]1CN(C(=O)c2c[nH]nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)CCc2cc(Br)c(O)cc21 1875350938 FZZLTKFJBFKNRJ-RDJZCZTQSA-N 533.467 4.794 0 50 KJAA Cc1cc(C(=O)COC(=O)[C@@H](C)c2cc3ccccc3nc2O)c(C)n1C[C@@H]1COc2ccccc2O1 1875352681 PHAYXLCSIHLNOU-GHTZIAJQSA-N 500.551 4.728 0 50 KJAA Cc1nc(O)n(Cc2ccccc2)c(=O)c1CC(=O)N1CCCC[C@H]1c1cn([C@H](C)c2ccc(Br)cc2F)nn1 2325843484 GSSCSPDLXWSDJM-BCHFMIIMSA-N 609.500 4.704 0 50 KJAA COc1ccc(C(=O)N2CCCCN(C(=O)Cc3c(C)noc3C)CCCn3ccnc3-c3cccc(c3)OCC2)c(OC)c1OC 2356140110 USYFYUJCUXWCKE-UHFFFAOYSA-N 645.757 4.957 0 50 KJAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1 1124303 KXZLWOZOZRPXDB-UHFFFAOYSA-N 567.937 4.851 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2 4544808 HNICLNKVURBTKV-NDEPHWFRSA-N 648.782 4.900 0 50 KJAA biogenic,in-vitro CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4ccccc4I)C3=O)sc2c1 97840730 UOLIFTNJVLVXAO-MRXNPFEDSA-N 510.378 4.724 0 50 KJAA CC(=O)N1CCCCC[C@H]1C1CCN(c2nccc3ccc(S(=O)(=O)N4CCC(c5cnco5)CC4)cc23)CC1 2325823481 URFNRYRDVGQUGK-NDEPHWFRSA-N 565.740 4.799 0 50 KJAA C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3cc(F)ccc3F)ccc2Cl)C[C@@H](C)O1 2325846628 LKIJZNDXLQNONO-RHGYRFJNSA-N 614.111 4.850 0 50 KJAA CCOc1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc(OCC)c1OCC 10004257 VABLDJYTGFSDQT-UHFFFAOYSA-N 504.027 4.847 0 50 KJAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 150487452 QGBQYECAXQRAGE-WTDOPDLHSA-N 666.619 4.850 0 50 KJAA O=C1[C@@H]2[C@@H](ON(c3ccc(Br)cc3)[C@H]2c2cccnc2)C(=O)N1c1cccc(C(F)(F)F)c1 169620956 QWVYWZXTRYISRT-SLFFLAALSA-N 518.289 4.914 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(S(=O)(=O)C(F)F)cc3)o2)cc1 825181623 PMIMFTWELBCNSI-UHFFFAOYSA-N 505.524 4.509 0 50 KJAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(Cc1ncc(C)c(OC)c1C)CCCNC2=O 1704317913 KNHVPYPYZYCPIB-UHFFFAOYSA-N 564.658 4.679 0 50 KJAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NCCC(=O)Nc2nc3ccccc3s2)cc1 2049513376 KIDMSQQDWKKRAO-UHFFFAOYSA-N 517.563 4.667 0 50 KJAA CC(C)(NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1)c1cn([C@@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325832094 YODFOPZAMGBTEU-XMMPIXPASA-N 617.483 4.799 0 50 KJAA Cc1ccc(C(=O)N[C@H]2CCCN(c3c(C)cc(Br)cc3C)C2)c(-n2cc(CN3CCN(C(=O)OC(C)(C)C)CC3=O)nn2)c1 2325845333 FBQUACHIXQLIJF-VWLOTQADSA-N 680.648 4.933 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cc(Cl)ccc2Cl)cc1 1060318 UVVZQUWENCDNLZ-UHFFFAOYSA-N 556.493 4.532 0 50 KJAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)Cc2cccc(C(F)(F)F)c2)cc1OCC1(C)COC1 14999749 DXUOXWKXXHZXSR-QFIPXVFZSA-N 507.549 4.880 0 50 KJAA O=C(N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 100726843 HCYAEZZYMAFTJJ-CQSZACIVSA-N 546.620 4.843 0 50 KJAA Cc1ccccc1CSc1nnc(CCNC(=O)CN2C[C@H](c3ccccc3)CC2=O)n1-c1ccc(F)cc1 100906350 PUZSJEWKMWPSGD-XMMPIXPASA-N 543.668 4.682 0 50 KJAA COc1cc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC 253470901 IAHVEZJAHUEABK-QFIPXVFZSA-N 542.588 4.887 0 50 KJAA COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)c(OC)c1 263585710 LOBPZZAJJDIIDS-QGZVFWFLSA-N 504.491 4.641 0 50 KJAA biogenic COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3[nH]c4c(F)cccc4c3C)C[C@@H]21 1875242008 ZYRQCHBKCITQTM-RBBKRZOGSA-N 529.568 4.793 0 50 KJAA CCOP(=O)(OCC)[C@H](NCCN[C@H](c1ccccn1)P(=O)(OCC)OCC)c1ccccn1 22852014 CUBULKKMANJKPG-VXKWHMMOSA-N 514.500 4.885 0 50 KJAA COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 97756764 FSGBHQWRQGCSPT-SANMLTNESA-N 502.567 4.773 0 50 KJAA O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 147581299 YHLULIUXPPJCPL-LUYUGSQRSA-N 566.562 4.877 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1Br 245247517 UJUIGLRGHINTOY-XDZXDJIYSA-N 587.426 4.627 0 50 KJAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3cc(C)ccc3Cl)CC[C@@H]1OCc1cccc(c1)O2 952861873 CRZROJSOJPTJLU-VMPREFPWSA-N 592.092 4.889 0 50 KJAA Cc1ccc2c(C)c(CCC(=O)N3CC(F)(c4cn([C@H]5CCCN(c6ccc(Br)cc6)C5=O)nn4)C3)c(=O)oc2c1 2325830188 BHYWUFOCDYZQIS-DEOSSOPVSA-N 622.495 4.772 0 50 KJAA COC(=O)[C@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cc(Cl)ccc1OC)C(F)(F)F 3619706 FETWTFSLDOIBAQ-QGZVFWFLSA-N 515.794 4.912 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3nc(C)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2 206229532 JCKWNCJDWGASDY-JTHBVZDNSA-N 612.774 4.800 0 50 KJAA CC[C@@H]1NC(=O)CCCN(C(=O)c2c(F)cccc2Cl)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857701284 OBBUDCPEWRKWLX-VWLOTQADSA-N 657.114 4.986 0 50 KJAA COc1ccc(C(=O)N=c2[nH]nc(-c3cn(-c4ccccc4)nc3-c3ccc(OC)c(F)c3)s2)cc1 1857800698 JVURMTNETWNCMB-UHFFFAOYSA-N 501.543 4.888 0 50 KJAA COc1ccccc1-n1c(S[C@H](C)c2nc(=N)[nH]c(=Nc3ccccc3)[nH]2)nc2cc(Cl)ccc2c1=O 2325722322 RDBZKBNJMWOGCZ-OAHLLOKOSA-N 532.029 4.664 0 50 KJAA O=C(c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1C[C@H](O)C[C@@H]1c1ccc(Br)cc1 2325845384 GDQRKAJQRKSCIH-ILBGXUMGSA-N 622.944 4.701 0 50 KJAA O=S(=O)(NC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1ccccc1 822737 YHHBGHUJICCQNG-INIZCTEOSA-N 538.261 4.659 0 50 KJAA Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)c2ccccc2)cc1 11865709 KFAVFFAOPVFRPH-AREMUKBSSA-N 503.576 4.605 0 50 KJAA COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3[C@H]3C2=C(c2ccccc2)C[C@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1 239439281 ZROUANUJFOYOMA-IBGMJEBISA-N 586.644 4.905 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3ccc4ccn(C)c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 252538117 MSHONPOEKOJILE-IQGLISFBSA-N 584.673 4.794 0 50 KJAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13N=NN(c4ccccc4)[C@]21[C@H]1C=C[C@H]3C1 257359086 YJNOMARBDSJKLG-FOQGZJIQSA-N 557.697 4.892 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc(-c2ccco2)no1 263585812 MWTHLTVJMZECLE-WEMPGLRGSA-N 645.713 4.649 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3cccc(-c4nc[nH]n4)c3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 409413608 OIROCBJUEZTXCR-RNAHPLFWSA-N 626.714 4.723 0 50 KJAA COc1cc2ccc([C@@H](C)NC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)c(OC)c3)cc2cc1OC 1875351711 GDQUDPFDPFZAOZ-QGZVFWFLSA-N 513.616 4.533 0 50 KJAA COC(=O)CN1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@H](n2oc(=O)n(-c3ccc(Cl)c(Cl)c3)c2=O)C1(C)C 1231964 AYQQPHQOFXLAPO-GOSISDBHSA-N 576.220 4.598 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 2918791 PZBALGMUXYMVGN-DBXPASCUSA-N 556.640 4.543 0 50 KJAA COc1cc(CC(=O)N(Cc2ccco2)Cc2cc3ccc(F)cc3nc2N(C)C)cc(OC)c1OC 14884429 FVXWXGFBHODHRQ-UHFFFAOYSA-N 507.562 4.830 0 50 KJAA COc1ccc(NC(=O)[C@@H](c2csnn2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1 150346513 MXGNBLWGXWYEON-AREMUKBSSA-N 639.612 4.579 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCc3nc4ccccc4n3C)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252540093 OSEZKZKNRVRCBU-QNLPTKCRSA-N 627.742 4.503 0 50 KJAA CC(=O)N1CSC[C@H]1C(=O)N[C@@H]1CC[C@@H](NC(=O)c2oc3c(C)ccc(C)c3c2C)c2ccccc21 2325877354 PFBQNYAOEITRIA-ZLNRFVROSA-N 505.640 4.702 0 50 KJAA CCOc1ncccc1C(=O)N1CCCCN(C(=O)[C@H]2COc3ccccc3O2)CCOc2cccc(c2)-c2nccn2CCC1 2356135142 QYMHVGQPSNOFNA-WJOKGBTCSA-N 625.726 4.718 0 50 KJAA Cc1ccsc1C(=O)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 23158984 RPFIXFMAYWGBFZ-SANMLTNESA-N 504.700 4.701 0 50 KJAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1C 101130342 LBVBKVKUANEWNC-ZTKZIYFRSA-N 575.694 4.990 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 150653826 BOYPMCVOEHOKMU-OUZRWCOESA-N 666.816 4.769 0 50 KJAA biogenic COc1ccc([C@@H](CC(=O)Nc2cccc3c(O)cccc23)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089699 ZKUOGJCQNPYZBP-LJQANCHMSA-N 505.523 4.699 0 50 KJAA O=C(N[C@H](c1ccccc1)c1cccc(Cl)c1Cl)[C@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2 1875347248 SBWNORKWGCPEPD-BBVWWWHTSA-N 509.433 4.963 0 50 KJAA O=C(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)N[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 2325837771 WWIDJJWQZRPMLI-QHCPKHFHSA-N 635.378 4.976 0 50 KJAA COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 1232979 CZHXUMMIQCROOK-OAQYLSRUSA-N 524.857 4.968 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1ccccc1 2230200 XDICLWJGURCCJO-FCKOQQNDSA-N 504.995 4.712 0 50 KJAA O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1nnc(C(F)(F)F)s1 12376358 IQQPWLCJKSYTEM-UHFFFAOYSA-N 515.546 4.823 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2cc(Cl)ccc2OC)cc1OC 59641088 DPOMNCPLUPGZMT-UHFFFAOYSA-N 569.861 4.962 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)Cc3cccnc3)cnc2n1CCCc1ccccc1 102404137 ALBXZHHSXOWVDV-QPPBQGQZSA-N 541.652 4.869 0 50 KJAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229894154 HQSIGFXCYUDQCL-BJESRGMDSA-N 505.361 4.511 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@@H](NC(=O)OC[C@@H]2[C@H]3C=CC=C[C@@H]3[C@H]3C=CC=C[C@@H]23)C(=O)O)c(C)c2c1OC(C)(C)C2 521290334 CNVDMZSITINVNW-QAUFCQNWSA-N 666.841 4.824 0 50 KJAA COc1ccc(/C=C/C(=O)O[C@@H](c2cncc(Br)c2)C(F)(F)F)cc1S(=O)(=O)N1CCCCC1 1875332974 SWFNNBZQDBPDBO-PVHVJQTOSA-N 563.392 4.887 0 50 KJAA COC(=O)[C@H](C)NC(=O)[C@@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1 2325826757 LSDFYBFPXPFWSZ-WXVAWEFUSA-N 511.707 4.553 0 50 KJAA O=C(Cc1cccc2ccccc12)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 1232986 PBQZLYLDOAYDPW-HXUWFJFHSA-N 510.830 4.880 0 50 KJAA O=C(O)c1ccc(Oc2c(F)c(F)c(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(F)c2F)cc1C(=O)O 3130702 ZTLSPDHXVMBSPO-UHFFFAOYSA-N 510.304 4.620 0 50 KJAA CCOC(=O)c1ccccc1NC(=O)c1sc(NC(=O)Cc2ccc(OC)cc2)c(C(=O)OCC)c1C 8861158 YXGFWGCLSSYBQE-UHFFFAOYSA-N 524.595 4.852 0 50 KJAA O=C([C@@H]1C[C@@H](NCc2ccc(Cl)cc2)CN1Cc1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 101891410 NVZGOJKQVCSDOS-VPUSJEBWSA-N 558.048 4.835 0 50 KJAA COc1cc([C@@H]2SC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1O 958528034 NLNUEFWWSFBNCC-OFVILXPXSA-N 507.564 4.859 0 50 KJAA CN(C(=O)[C@@H]1CC[C@H](n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1 2325836493 OAWYFSNLNJKTFV-CPFNUKBASA-N 627.490 4.975 0 50 KJAA CCOC(=O)C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861283 LDEMFMADANUKMH-HHHXNRCGSA-N 505.578 4.966 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1ccc(OCC(=O)N3CCCCC3)cc1)CC(=O)N[C@H]2C(C)C 2356138529 OAUXSZZWNXZENH-TVYLWUJTSA-N 769.925 4.632 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(F)cc2)cc1 1072692 DGMDMYIGHHVBNX-UHFFFAOYSA-N 507.381 4.821 0 50 KJAA Cc1c(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c(=O)n(-c2ccccc2)n1C 2840376 MXGOGMCVACHBRX-UHFFFAOYSA-N 505.547 4.753 0 50 KJAA CCCCC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 15777231 VJTACTJGLJILRG-GFCCVEGCSA-N 508.640 4.580 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1 15798903 IWMDOAJZDDLBNY-HAHDFKILSA-N 511.994 4.880 0 50 KJAA O=C1N[C@@H](Cc2ccccc2)C(=O)NCCCN(C(=O)c2cc(-c3ccccc3)no2)Cc2cn(nn2)CCCOc2ccc1cc2Cl 1704322933 SIPJOBDQBFZZEA-PMERELPUSA-N 668.154 4.559 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cc(CCN5CC[C@H](C)C(C)(C)C5)nn4)cc3)CC2)c(C)c1C 2325830515 KQCNQODOPHVZBJ-QHCPKHFHSA-N 620.864 4.867 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H]3CCCN(C)[C@@H]3c3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C 2325837254 HKTFEGXHRHGGIV-FYBSXPHGSA-N 622.191 4.776 0 50 KJAA O=C(N[C@@H](Cc1ccccc1I)C(=O)O)OCC1c2ccccc2-c2ccccc21 2382675 YMKDZEDXFIXGNK-QFIPXVFZSA-N 513.331 4.826 0 50 KJAA in-vitro CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)nnc1-c1nn(C)c(C)c1Cl 2758699 ORYLFKLDRWXOHN-UHFFFAOYSA-N 537.111 4.897 0 50 KJAA COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c(OC)c1 11908942 UFXXDPGWNIBCLY-HSZRJFAPSA-N 506.603 4.978 0 50 KJAA CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2ccccc2C(F)(F)F)CC1 102307714 BCJJHQPBCDDUAZ-UHFFFAOYSA-N 532.563 4.839 0 50 KJAA CC[C@H](C)C(=O)N1c2ccc(OC)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 150358480 ZWKFAPJCAPZURQ-AWEZNQCLSA-N 663.792 4.658 0 50 KJAA CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(C)(C)C[C@H]3C 257355094 LPVYZZMUDCZDQO-YVNDSIJHSA-N 711.926 4.971 0 50 KJAA in-vitro COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@@H]4c2cc(OC)c(OC)cc2OC)cc1OC 263585141 FNPGRJLTPUOBKV-GOSISDBHSA-N 518.518 4.944 0 50 KJAA biogenic CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(-c2ccco2)n[nH]1 888089796 INHGQMPYIVYCOQ-OOFIYHFUSA-N 630.702 4.706 0 50 KJAA O=C(NCc1cn(Cc2cccc(C(=O)N3CCN(c4cccc(Br)c4)CC3)c2)nn1)Nc1ccc(F)c(F)c1 2325837751 WHEDDVIKEFHFBJ-UHFFFAOYSA-N 610.463 4.651 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1 2682255 ZJRYOULSRQLONL-QKSFETHESA-N 500.645 4.673 0 50 KJAA O[C@H](Cn1nnc2ccccc21)Cn1c2ccc(I)cc2c2cc(I)ccc21 6475507 NJMQAEVOXDULBH-HNNXBMFYSA-N 594.194 4.810 0 50 KJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 8655909 DEDPOWKCMUNVBZ-QZTJIDSGSA-N 528.652 4.642 0 50 KJAA C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O 15262610 BKGUPIVDQHHVMV-LSHKVNPSSA-N 514.571 4.610 0 50 KJAA biogenic,in-vitro COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)c2cc(OC)c(OC)c(OC)c2)cc1 150346060 HZAAVHDLNMEPMH-MGBGTMOVSA-N 638.725 4.941 0 50 KJAA COC(=O)[C@]1(C)C=C(N(C(=O)C(=O)N(C2=C[C@@](C)(C(=O)OC)N(c3ccccc3)C2=O)c2ccccc2)c2ccccc2)C(=O)N1c1ccccc1 150417562 FIOVYMUEZCSCJB-ZAQUEYBZSA-N 698.732 4.778 0 50 KJAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)CCc1nc3ccccc3s1)CCNC(=O)CC2 1875242389 PVKSFCFGGICWEB-SANMLTNESA-N 642.778 4.834 0 50 KJAA Cc1ccc(C)c(C2=NO[C@H](C(=O)N3C[C@H](C)N(Cc4cn([C@H]5CCCN(c6ccc(Br)cc6)C5=O)nn4)[C@H](C)C3)C2)c1 2325832112 ZBOXHCOQSIOUKG-UPMTXXFGSA-N 648.606 4.640 0 50 KJAA CC(C)(C)c1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3CCN(C(=O)c4c(Cl)cccc4Cl)CC3)C2=O)cc1 2325834159 COIYCTCXPVUSFT-HAVVHWLPSA-N 603.572 4.901 0 50 KJAA O=C(Nc1ccc(Cc2nnc3ccccn23)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 2325852849 WGERISMDMOLCOZ-UHFFFAOYSA-N 544.036 4.977 0 50 KJAA CC[C@@H]1Oc2cc([C@@H](C)NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc4ccccc4c3)ccc2NC1=O 2325871656 UATANMZVHMDOEM-YMUMJAELSA-N 569.683 4.942 0 50 KJAA CCOc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(C)cc4)c(=O)n3n2)cc1 16729586 AAGDJNGEEFSXJX-UQQQWYQISA-N 505.603 4.926 0 50 KJAA CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19898313 RZALXTGXYWHDDL-XCRWMPKNSA-N 502.611 4.798 0 50 KJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1Cc1ccccc1 245311682 QEPGGZRGNWTYNB-JCYYIGJDSA-N 540.597 4.501 0 50 KJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245313059 ZKJXRHVXXVVYBF-NGSHPTGOSA-N 506.002 4.631 0 50 KJAA CC(C)(NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1)c1cn([C@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325832093 YODFOPZAMGBTEU-DEOSSOPVSA-N 617.483 4.799 0 50 KJAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccccc1 1186082 PEHNSPSLASUWHY-UHFFFAOYSA-N 509.809 4.945 0 50 KJAA COc1ccc(C)cc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 1220281 GPWORUDTHCGDIJ-UHFFFAOYSA-N 503.418 4.909 0 50 KJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1 2978513 XVXIUQPRYAUYRV-UHFFFAOYSA-N 511.625 4.694 0 50 KJAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3034918 URAYMSKZNIAAPW-ZDUSSCGKSA-N 522.667 4.970 0 50 KJAA Cc1ccc(C(=O)N[C@H](NCc2ccccc2)C(Br)(Br)Br)cc1 15229479 RQWHDONRTVQVBK-INIZCTEOSA-N 505.048 4.679 0 50 KJAA CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)NC(=O)N[C@H]1c1ccco1 136198226 NKVBWTSCKYRNKV-SANMLTNESA-N 527.533 4.532 0 50 KJAA CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1 169618834 GYPRMQYUNZYARE-VCXDHIOWSA-N 502.996 4.596 0 50 KJAA COc1cc([C@@H]2c3sc(O)nc3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@@H]54)[C@@H]23)ccc1O 245326430 JYKQUDWPKABQBK-IEGRFRLISA-N 541.050 4.894 0 50 KJAA COc1ccc(-n2c(N)c(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)sc2=S)cc1 1775975842 GVGBJNRXVPDXIA-MRXNPFEDSA-N 544.724 4.960 0 50 KJAA CCC[C@]1(O)CCCN(CCc2cn(C[C@]3(CNC(=O)c4cc5c(Br)c(F)ccc5[nH]4)CC34CCC4)nn2)C1 2325831003 XILADRNNUVGRDO-WDYNHAJCSA-N 601.565 4.821 0 50 KJAA Cc1cc(N2C[C@H](C(=O)N3CC[C@@H](c4cn(Cc5cc(-c6ccccc6)n[nH]5)nn4)C[C@H]3C)CC2=O)ccc1Br 2325832120 ZGLBAZZEAAJQLU-YMPZKCBVSA-N 602.537 4.935 0 50 KJAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2I)C(Cl)(Cl)Cl)c1 3053101 DDSOMEGWGOYDFB-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccco3)C(=O)CCn3nc(C)cc3C)cc12 20775056 YRHNCFLRECXULO-UHFFFAOYSA-N 517.630 4.878 0 50 KJAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 245231729 JRKPKOCHWCHIKT-FYVIMPCRSA-N 646.321 4.952 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3cccc(-c4nc[nH]n4)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 1772492644 VIPWAIAALUSFOK-AHKZPQOWSA-N 658.781 4.820 0 50 KJAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2S(=O)(=O)c2ccc(Cl)cc2)cc1 1857800267 GSHWYHSNYSJOAT-UHFFFAOYSA-N 554.092 4.603 0 50 KJAA C[C@H]1CN(C(=O)[C@@H]2C[C@@H]2c2ccccc2OC(F)F)C[C@@H](C)N1Cc1cn([C@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836574 PQMKLGKKJJOXAW-QWIXEWJCSA-N 643.533 4.845 0 50 KJAA Cc1cccc(C2(CN(C(=O)C3CN(C)CCN(C)C3)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C(F)F)cc3)CC2)c1C 2325839071 HYNXDYZZASECIO-DGPALRBDSA-N 596.763 4.631 0 50 KJAA CCc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(Br)c(O)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230021567 HOPXOLNOZVTPEY-WMTXJRDZSA-N 523.383 4.777 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2[nH]1 252523070 BUPBHOKIPDSSHJ-CMRVEJQSSA-N 641.769 4.925 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc2ccccc2n1C 252538783 NICXNTGTCSBYQH-ANEVFFQDSA-N 641.769 4.893 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 1857800777 NYBXKXUWLDLNAX-LEWJYISDSA-N 523.014 4.591 0 50 KJAA C[C@](O)(C(=O)N1CCC[C@@H](CCn2cc(CC[C@@H](O)Cc3ccc(F)cc3)nn2)CC1)c1ccc(F)c(Br)c1 2325830635 NMKJTGXGVDPHBX-VPGDJBLGSA-N 605.524 4.782 0 50 KJAA CC(C)(C)OC(=O)N[C@H](Cc1ccccc1Cl)C(=O)N1CC(O)(c2cn(-c3ccc(Br)cc3Cl)nn2)C1 2325831639 MBOIMJVFVGUPAZ-LJQANCHMSA-N 611.324 4.502 0 50 KJAA Cn1nc(C(=O)N2CCCCN(C(=O)c3cscn3)CCCn3ccnc3-c3cccc(c3)OCC2)c2ccccc21 2356137498 NHTPNWIPMGNFIH-UHFFFAOYSA-N 583.718 4.741 0 50 KJAA CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(I)cc1C(C)C 2860855 WOENYZXXOGOBAV-UHFFFAOYSA-N 593.491 4.947 0 50 KJAA COC(=O)CSc1ccc([C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 15686311 CEPPMJUAEJDPKE-MRXNPFEDSA-N 503.256 4.995 0 50 KJAA CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 27645690 IIDSDBBDZNDWCN-BJKOFHAPSA-N 524.658 4.890 0 50 KJAA in-vitro CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)c(OCC(=O)Nc3ccccc3OC)cc2Br)NC(=S)N1 59608382 ASRRCZQYDUGOTC-XMMPIXPASA-N 592.512 4.620 0 50 KJAA COCO[C@H]1C(=O)[C@]2(C)[C@@H](OCOCc3ccccc3)C[C@H](OCc3ccc(OC)cc3)[C@@]3(COC(C)(C)O3)[C@H]2C(=O)[C@@]2(O)CC[C@H]1C2(C)C 150663747 XAAJTKMCNGVNAM-QVXRTPGQSA-N 696.834 4.996 0 50 KJAA COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(OC)cc7)C(=O)[C@@H]6[C@@H]54)[C@H]3C2=O)cc1 239439280 ZROUANUJFOYOMA-FMWHLLNSSA-N 586.644 4.905 0 50 KJAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1 1140935 NCZKXYPVPVIONA-UHFFFAOYSA-N 540.649 4.683 0 50 KJAA COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 1205590 UTIJOQONVRKBOF-UHFFFAOYSA-N 503.418 4.596 0 50 KJAA C[C@H](c1nccs1)N(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)C1 11909078 KUBXJEOZICOLFJ-UYAOXDASSA-N 520.630 4.557 0 50 KJAA COC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](NC(=O)[C@H](CSCNC(C)=O)NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)[C@H](C)OC(C)(C)C 150662547 LJOBHNRVNVIBPX-QOTGBRPGSA-N 744.952 4.672 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 252527542 CUYRWMXIWNCVDB-SUYBVONHSA-N 616.715 4.897 0 50 KJAA O=C(N1CC(O)(c2cn(Cc3ccc4ncccc4c3)nn2)C1)C1(c2cccc(C(F)(F)F)c2)CCCCC1 2325852699 OMHJUQDRZAQZES-UHFFFAOYSA-N 535.570 4.825 0 50 KJAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 870075 MIGZTMRFEDPJQH-UHFFFAOYSA-N 519.019 4.817 0 50 KJAA C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 1139870 OMLOJBNRJUMIAA-INIZCTEOSA-N 520.438 4.889 0 50 KJAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1ccccc1 2848108 ANLBGULHKXNNNP-LBPRGKRZSA-N 524.391 4.561 0 50 KJAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)Cc2csc(-c3ccccc3)n2)cc1OCC1(C)COC1 11973830 JHEXNQCHJDJGOW-DEOSSOPVSA-N 522.667 4.984 0 50 KJAA COc1ccc(C(=O)NCCCOc2cccc(CN3CCN(c4cccc(C)c4C)CC3)c2)c(OC)c1OC 102410193 PHZYBPDLQYALMW-UHFFFAOYSA-N 547.696 4.850 0 50 KJAA COc1ccc(C(C2=C(O)[C@@H](c3ccc(C)cc3)C(=O)NC2=O)C2=C(O)[C@@H](c3ccc(C)cc3)C(=O)NC2=O)cc1CN1CCCCC1 150624194 PTNOMTMZMWBHOP-LOYHVIPDSA-N 649.744 4.886 0 50 KJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N1c1ccccc1 226832217 GZQFZDNPGFECFD-GMQQYTKMSA-N 526.570 4.505 0 50 KJAA COc1cccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)c2)c1 239338824 LHDFXNIYIMTTCH-PCNCMIPDSA-N 509.558 4.664 0 50 KJAA CC[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@@H](CC=C(C)C[C@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 306147234 VOZIAWLUULBIPN-COVUNTMRSA-N 542.713 4.924 0 50 KJAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(-n4ccnc4)cc3)C[C@@H]1NC(=O)CC2 952857908 YGPDNLBHNJBOFP-WUFINQPMSA-N 552.631 4.536 0 50 KJAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccc(C)c4ncccc34)C[C@@H]1OCc1cccc(c1)O2 952861900 DAJNTOIDUJLKTJ-LQJZCPKCSA-N 639.753 4.563 0 50 KJAA CN(C)C1CCN(c2ccc(NC(=O)C3(S(=O)(=O)c4ccc(Br)cc4)CCCC3)cc2)CC1 1875338963 RKOHZYPJCPNNNH-UHFFFAOYSA-N 534.520 4.705 0 50 KJAA CC(C)C[C@H]1NC(=O)CN(C(=O)Nc2cccc(C(F)(F)F)c2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940193640 WWVVVDDZLLLRKK-RUZDIDTESA-N 600.642 4.533 0 50 KJAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)NCc1cccc(Cn2cnc3ccccc32)c1 2325775604 PDFKPQPNYQRWTO-QHCPKHFHSA-N 543.635 4.876 0 50 KJAA C[C@]1(c2ccc(F)c(Cl)c2)NC(=O)N(CC(=O)Nc2cc(Br)ccc2CN2CCN(Cc3ccccc3)CC2)C1=O 2325833575 MWNCWXHUQIXDGC-SSEXGKCCSA-N 642.957 4.965 0 50 KJAA COC(=O)[C@]1(c2cccc(Cl)c2)CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1 2325848046 YTXHRKHLGXSUMH-GDLZYMKVSA-N 620.530 4.600 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 2909938 PTOJYJJRYHHHMS-GJFKPFFXSA-N 579.472 4.829 0 50 KJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCC(=O)Nc2cccc(C)c2)CC1 101345168 MJFCZPIOXCGZSH-LITSAYRRSA-N 527.713 4.830 0 50 KJAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21 252517276 DOBHVABSGZTJFD-YDSTWLSQSA-N 524.326 4.752 0 50 KJAA COc1cc(OC)cc(N2C[C@@H](c3nc(CC(=O)Nc4nc(-c5ccccc5Cl)cs4)no3)CC2=O)c1 1875350986 HISBJSNYVTVFBS-AWEZNQCLSA-N 540.001 4.565 0 50 KJAA Cc1cc(Br)c2c(c1)CN(C(=O)c1ccnc(C(=O)NCCCn3cc([C@H](O)c4ccc(Cl)cc4F)nn3)c1)CC2 2325836158 FGOSANGUELGTBP-HHHXNRCGSA-N 641.929 4.637 0 50 KJAA COC(=O)[C@@]1(c2ccc(Br)cc2)CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 2325838545 SEACBAUHNXBZIG-VWLOTQADSA-N 622.335 4.969 0 50 KJAA CCOC(=O)[C@H]1CCC(F)(F)c2nc(NC(=O)CCc3nc(O)c4c5c(sc4n3)CCCC5)sc2C1 2325852610 MLVXJDKYYVFFMP-LBPRGKRZSA-N 536.626 4.911 0 50 KJAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)c(Cl)c3)c2=O)=N1 16700457 AONXMENMZFDZNU-ACEGTKJHSA-N 507.464 4.803 0 50 KJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl 138208336 UHHIVOAGOSKCQA-PCCBWWKXSA-N 516.907 4.712 0 50 KJAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 226891021 CTCQFSBMMNVBBQ-BHDDXSALSA-N 529.774 4.868 0 50 KJAA C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C 1690107035 GHKOONMJXNWOIW-UHFFFAOYSA-N 568.604 4.837 0 50 KJAA CCOc1ccccc1CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)[C@@H](C)C1 2325843977 VCRHEJUHBGWNJR-QHCPKHFHSA-N 652.217 4.708 0 50 KJAA C[C@@H]1NC(=O)CN(C(=O)c2ccccn2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356136486 WUDRLNJLRUHCJM-BYXVTNLJSA-N 665.801 4.513 0 50 KJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 674081 KRYDQXHGWQWTPA-UHFFFAOYSA-N 521.341 4.800 0 50 KJAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(I)cc1 1194041 QCZQXLUSUIGDLV-UHFFFAOYSA-N 526.783 4.779 0 50 KJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccccc3F)cnc2n1CCc1ccccn1 14745385 AEXJHFQIQRZONM-UHFFFAOYSA-N 501.562 4.950 0 50 KJAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 239275085 BDVCXCSXWQRPKZ-WVTMUAPCSA-N 646.321 4.952 0 50 KJAA COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253413135 TWZGYWVMXJXELQ-UXCMTWRGSA-N 705.757 4.732 0 50 KJAA biogenic CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)c1cc3c(-c4ccccc4)nn(C)c3s1)CCCNC2=O 2100533221 GNCDEYUOXGRNGX-QHCPKHFHSA-N 615.804 4.574 0 50 KJAA Cc1ccc(C)c(-n2c(SCC(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)nc3sc(C)c(C)c3c2=O)c1 2325834477 LMCGADGTKWWZRJ-UHFFFAOYSA-N 610.827 4.923 0 50 KJAA CCc1cc([C@@H](C(=O)NCc2ccccc2)N(C[C@@H]2[C@H]3CCC[C@H]32)C(=O)c2nccc3c2NCCC3)on1 2325838942 DDOOETDLOWSXAM-KVOKEACQSA-N 513.642 4.536 0 50 KJAA Cc1cc(Br)cc(C)c1S(=O)(=O)NC(=O)[C@@H](CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1 2325841605 AVVWXNNYHIOMMD-SFHVURJKSA-N 545.883 4.833 0 50 KJAA COc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2COc2ccc3c(C)cc(=O)oc3c2)c1 2722672 HAGPZXLMAOAYBL-RUZDIDTESA-N 515.562 4.946 0 50 KJAA CCOC(=O)[C@@H](Cc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 8687505 YHKZOHRPIVLBFT-ZVUFKJGISA-N 587.632 4.867 0 50 KJAA aggregator O=c1c(CN2CCC(N3CCc4ccccc4C3)CC2)cc2cc3c(cc2n1Cc1cccc(F)c1)OCO3 12161467 AICUWNLTHVPMFL-UHFFFAOYSA-N 525.624 4.940 0 50 KJAA CCN(CC)C(=O)c1sc(NC(=O)c2cc3cc(Br)ccc3oc2=N)c(C(=O)OC)c1C 20568800 YBUDPNLFCLASRP-UHFFFAOYSA-N 520.405 4.566 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1 101124250 KXHWUIDRUPAKKU-BFOKUZPWSA-N 560.679 4.959 0 50 KJAA COc1ccccc1N1CCN(C(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1 150653418 FXERHHHIEJGJRH-YTMVLYRLSA-N 690.863 4.754 0 50 KJAA biogenic COc1cc([C@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC 253471399 RBICTJODMMLJMH-NRFANRHFSA-N 521.541 4.544 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 263586366 SZNWNGHOQCCBJK-ASVWTAOFSA-N 684.790 4.983 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3cccc(-c4nc[nH]n4)c3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 409413602 OIROCBJUEZTXCR-FYBSXPHGSA-N 626.714 4.723 0 50 KJAA COC(=O)CC[C@@H]1CN(Cc2coc3ccccc3c2=O)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 1073290000 XDGVKMJGUSCQCE-RLWLMLJZSA-N 557.613 4.778 0 50 KJAA COc1ccc([C@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1772493096 CWWWKEIQSUOPBA-XYBSTNMKSA-N 775.921 4.837 0 50 KJAA O=C(OC[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 1875352672 PAXGYDNLONGKFN-OSPHWJPCSA-N 535.394 4.601 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)Cc1c[nH]c3ccccc13)CCCCN(C(=O)[C@H]1CCOC1)CCn1ccnc1-2 2356134892 HCJBRLICQKAXSV-SANMLTNESA-N 599.732 4.539 0 50 KJAA CCN(CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@@H]1c1cc(Br)c(O)c(OC)c1 1118415 WATQBNCOTPQQEK-QFIPXVFZSA-N 529.431 4.774 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 101131088 FSCYPHYXKKLAOY-IAOUMNOZSA-N 554.624 4.516 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C[C@@H]3CCCOC3)CC1)C(=O)NC2 1772705327 RTVVOLMGUQGRIX-SANMLTNESA-N 645.753 4.575 0 50 KJAA Cc1c(C)c2cc(-c3ccc4c(O)nc(=O)n(CCc5c[nH]c6ccccc56)c4n3)c(O)c(C)c2oc1=O 1857526347 BZAXEJRUNWLULS-UHFFFAOYSA-N 508.534 4.625 0 50 KJAA C[C@H]1CN(C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2c2ccn(C)n2)C[C@@H](C)N1Cc1cn([C@@H]2CCCc3c(F)cc(F)cc32)nn1 2325843802 QCONQCLKUYNSIN-XGSJZYLZSA-N 628.772 4.553 0 50 KJAA COC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O 1151395 LLTSTOZGYGVFTG-XMMPIXPASA-N 546.023 4.641 0 50 KJAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 100738098 BSMDIVFQSZLDFF-UHFFFAOYSA-N 596.080 4.815 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100839564 CTRJLQVWBGLHBO-CRCYZHLCSA-N 593.057 4.646 0 50 KJAA CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1ccccn1 888088794 RKWATLAGHMQULF-XTEPFMGCSA-N 602.732 4.588 0 50 KJAA Cc1ccc(-c2cn(C[C@@H]3[C@@H](C4CC4)CCN3C(=O)c3cc(=O)n(C)cc3Br)nn2)cc1C(=O)Nc1ccccc1 2325835822 VSEHDUNJTZZMAP-QDPGVEIFSA-N 615.532 4.908 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)[C@@H]1CCn3nccc3C1)CCCCN(C(=O)c1[nH]c3c(c1C)C(=O)CCC3)CCn1ccnc1-2 2356138522 LUJVEOGQXVTYHI-HHHXNRCGSA-N 667.811 4.707 0 50 KJAA COc1ccc(N(C(=O)c2ccc(-n3cnnn3)cc2)C2(C(=O)Nc3ccccc3C)CCCCC2)cc1 719053 TYXUAKRHBWZNBG-UHFFFAOYSA-N 510.598 4.968 0 50 KJAA Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1122324 RSZUUTUTONRKAS-UHFFFAOYSA-N 518.348 4.802 0 50 KJAA C[C@@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C 12383987 NXELGNARXNEQHE-LLVKDONJSA-N 515.920 4.848 0 50 KJAA CSc1ccc2cc(CN(C[C@@H]3COc4ccccc4O3)C(=O)CCn3ccc(C)n3)c(N3CCOCC3)nc2c1 101867499 YUKFLRCTDHYCMB-RUZDIDTESA-N 573.719 4.557 0 50 KJAA CC(=O)c1ccc(N2CCN(C(=O)CC[C@H]3CN(Cc4cccc5ccccc45)CC[C@H]3N3CCOCC3)CC2)cc1 102189192 RCIIYQMSYGHKNY-AFPLUKJUSA-N 568.762 4.694 0 50 KJAA COC(=O)CC1CCN(C(=O)CCCCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1 252548783 QKSYTVWDHVFKBT-HHHXNRCGSA-N 637.774 4.637 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc4cccc(F)c4n3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616108722 PNNSMUOWYNZOKC-JSOSNVBQSA-N 642.728 4.943 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3cnn(-c4ccccc4OC)c3)C[C@H]1NC(=O)CC2 1616117661 FPYAGKGSPLHRLJ-IAPPQJPRSA-N 582.657 4.544 0 50 KJAA CCOC(=O)c1c(N[C@@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 1446726 HSNLCGMRFTVFOT-LJQANCHMSA-N 507.823 4.983 0 50 KJAA Cc1cccc(C)c1NC(=O)[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl 4012612 LLWVKUGTMBXWSH-HSZRJFAPSA-N 510.377 4.702 0 50 KJAA Cc1cccc(N(C(=O)c2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccc(Cl)cc2)c1 6142367 HQPCGSIGXZDWHY-XZOQPEGZSA-N 518.418 4.971 0 50 KJAA aggregator CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c(C(=O)OCC)c2C)cc1 8425707 FDBHQFGDKJVGIZ-UHFFFAOYSA-N 570.620 4.940 0 50 KJAA COc1ccc(S(=O)(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@H]2CCCO2)cc1OC 12244204 WMMBPSGDIIWPPW-JOCHJYFZSA-N 517.669 4.757 0 50 KJAA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)cc2)CC1 16361542 LCMUCVQCWZIZKQ-UHFFFAOYSA-N 509.459 4.578 0 50 KJAA C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O 53276076 QBUVFDKTZJNUPP-BBROENKCSA-N 582.657 4.807 0 50 KJAA in-vivo O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(-c2ccccc2)cc1 239247980 XUNCLLAZQVCLKF-DSJQIVRYSA-N 503.554 4.951 0 50 KJAA CO[C@H]1C[C@@H](O[C@@H]2C/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O[C@H]5C[C@@H](C/C=C\2C)O[C@]2(C=C[C@H](C)[C@H](C(C)C)O2)C5)[C@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](NC(C)=O)[C@@H](C)O1 252498778 RKWCFUJZVDFNJI-DEXYXXJKSA-N 886.089 4.885 0 50 KJAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc3c(c2)OCO3)c1O 253496538 LUWWENKCJPUWFB-HNNXBMFYSA-N 533.364 4.543 0 50 KJAA O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)CC1 1857798405 DJEDPQUTXBGURZ-UHFFFAOYSA-N 515.570 4.602 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCN(CCc2ccc(Cl)c(Cl)c2)CC1 2325846391 GJBMKOHXKWQNNH-UHFFFAOYSA-N 642.609 4.901 0 50 KJAA CCOc1cc(CNc2cc(C(=O)NCc3cccnc3)cc(S(=O)(=O)Nc3ccccc3)c2)ccc1OC 102387555 IKSWIQYRHXRFPX-UHFFFAOYSA-N 546.649 4.832 0 50 KJAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 150367674 LXKFWDNLLKDWAS-CRXYYGHGSA-N 639.679 4.556 0 50 KJAA COC(=O)[C@@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 334162442 TVLARSIRFSSNNO-NBDFOYSNSA-N 505.740 4.707 0 50 KJAA COc1cc(C(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc(OC)c1OCCCN 1857703851 TVPUTGPEYYDUTM-AREMUKBSSA-N 539.717 4.534 0 50 KJAA CC(C)(c1cn(-c2cccc(Br)c2F)nn1)N1CCN(C(=O)c2cnn(-c3ccccc3)c2Br)CC1 2325830131 AELGDJSMFWXAJK-UHFFFAOYSA-N 617.321 4.810 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N(C)[C@H](C)c3cccc(N4CCOC4=O)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C 2325843609 KFZOUGODTNOYDC-HXUWFJFHSA-N 638.146 4.753 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(Cc1ccc(-n3ccnc3)cc1)CC(=O)N[C@H]2C(C)C 2356139848 JSVGINKGFWFLKF-VDALTMKYSA-N 680.835 4.786 0 50 KJAA COc1ccc(CCNC(=O)[C@@H](C)Sc2nnc(Nc3ccccc3)n2-c2ccccc2)cc1OC 1063726 NNBUZYJCTIHHQY-LJQANCHMSA-N 503.628 4.868 0 50 KJAA Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O 101465864 GHMLOAUJNIAWRA-YWKPNGTOSA-N 501.808 4.774 0 50 KJAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247746423 PWMYXGFYMMHRTG-LWSSLDFYSA-N 509.528 4.988 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nccs1 252552606 UXXWTMGFHUGNFG-YGNPSHASSA-N 580.707 4.785 0 50 KJAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 263586060 PLDFFTYTELYRCX-LITSAYRRSA-N 640.737 4.959 0 50 KJAA biogenic O=C(Cc1cccc(Cl)c1)N1CCN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1 2325833967 XZIGLRKMBISEAL-RUZDIDTESA-N 606.959 4.676 0 50 KJAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)sc2c1CCCC2 715587 FVFDEPYBGIJUNB-WYMLVPIESA-N 532.684 4.639 0 50 KJAA Cc1cc(C)n(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(=O)n1 1189134 FKILJXQZRAERKD-MRXNPFEDSA-N 505.210 4.554 0 50 KJAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)cc1 12244956 ICVVXROHAFJISL-UHFFFAOYSA-N 509.528 4.832 0 50 KJAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)c2[nH]nc3c2CCCC3)cc1 20235368 ZCTBZUSRLFQLCR-UHFFFAOYSA-N 529.641 4.771 0 50 KJAA CCOc1ccccc1-n1c([C@H](C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O 29043264 BKQFRNYHFIQEKN-NRFANRHFSA-N 547.055 4.722 0 50 KJAA in-vitro O=C(c1cnsn1)N1CCCC[C@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55307942 WCLFPFXYLSVFEV-QHCPKHFHSA-N 526.106 4.978 0 50 KJAA COc1ccccc1-c1cccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C(=O)c2ccc4c(c2)OCO4)CCCN3C(=O)CC(C)C)c1 1704343662 MKQLKIKXGGYUNM-CDZUIXILSA-N 682.818 4.991 0 50 KJAA Cc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(F)cc3)CC2)cc1 1857800156 ASUSRJVOSNSFIE-UHFFFAOYSA-N 511.600 4.646 0 50 KJAA COc1ccccc1[C@@H]1[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCC(=O)N1c1ccc(C)cc1 2325714040 VCOMVLXSLSMWTB-PWUYWRBVSA-N 600.112 4.814 0 50 KJAA Cc1cc(C(=O)N2CC[C@@H](c3cn(C[C@@H](O)c4cccc(Br)c4)nn3)C2)nn1-c1ccccc1Br 2325831240 CDWPSQFAVIZEKA-HOYKHHGWSA-N 600.315 4.661 0 50 KJAA O=C(c1ccccc1)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)CC1 714876 DQRPVUSBQPHQSC-SFTDATJTSA-N 562.390 4.904 0 50 KJAA O[C@@H](CN1CCCCC1)Cn1c2ccc(I)cc2c2cc(I)ccc21 4256476 XBSCNVFMRDPHJM-INIZCTEOSA-N 560.217 4.851 0 50 KJAA CCCn1c2ccccc2c2nnc(SCC(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)nc21 12411483 QFAVLZIICFFIJZ-UHFFFAOYSA-N 504.704 4.595 0 50 KJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)C2 14976442 UFNMCYZDBNPROQ-NRFANRHFSA-N 521.013 4.761 0 50 KJAA COc1ccccc1-c1ccc(C(=O)NCc2nc3ccccc3s2)c(N2CCC(N3CCC[C@@H](CO)C3)CC2)n1 101269036 WVFNMLQFRPOOKW-JOCHJYFZSA-N 571.747 4.970 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(C(=O)OC)cc1 888088761 QGOPIYBJTFUDAG-DRTJVDATSA-N 582.005 4.995 0 50 KJAA COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1S(=O)(=O)Nc1ccc(Br)cc1 2325845270 CEHFZTVKPJWJSY-UHFFFAOYSA-N 609.340 4.983 0 50 KJAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14746204 QSUZCHSEEAJGPB-UHFFFAOYSA-N 510.638 4.777 0 50 KJAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 96023731 MFIXLWYJTVEVGO-YHGWSDCJSA-N 604.825 4.668 0 50 KJAA biogenic,in-vitro CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]21 245231802 JSFPBFCXLKEATQ-JQLVHUOESA-N 656.327 4.652 0 50 KJAA O=C(NCCCn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cc(C(=O)N2CCC(c3nccc(-c4cncnc4)n3)CC2)ccn1 2325832645 NEJVZMUWQVEWOW-UHFFFAOYSA-N 677.773 4.916 0 50 KJAA O=C(c1ccc(F)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)N1CCc2c(Br)ccc(Cl)c2C1 2325837042 BBHRHASTBZIGJU-UHFFFAOYSA-N 606.945 4.947 0 50 KJAA Cc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)N3CC[C@@H](Cc4cn(-c5cc(Br)ccc5F)nn4)C3)cc12 2325843974 VCIYCBZVZHJFCF-KRWDZBQOSA-N 600.456 4.792 0 50 KJAA C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2 68152777 ZZWJKLGCDHYVMB-BWGXUDETSA-N 606.626 4.595 0 50 KJAA in-vitro COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC(=O)c4ccccc4)cc3)C2=O)cc1 226823013 JAFRYOZMXQRUJI-HZFUHODCSA-N 520.541 4.966 0 50 KJAA COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2ccc(OC)c(OC)c2OC)cc1OC 263584939 CGILUMUIOPIBJP-SFHVURJKSA-N 518.518 4.944 0 50 KJAA biogenic O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCOCCOCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1775953405 IUSLKFLLLNNOGR-UUWRZZSWSA-N 941.858 4.689 0 50 KJAA CC[C@@H]1NC(=O)CCCN(Cc2ccccc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857703584 NSYAPWCZXLUWBP-MHZLTWQESA-N 590.696 4.554 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)c2ccc(Cn3cc(-c4ccn([C@H]5CC5(F)F)n4)nn3)o2)C1=O 2325831823 QSMPJABROPLEQG-REWPJTCUSA-N 614.451 4.668 0 50 KJAA O=C(NN1C(=O)c2cc(I)ccc2N[C@@H]1c1cccc(Cl)c1Cl)c1ccncc1 671195 BLWVAYAWEOFHIA-SFHVURJKSA-N 539.160 4.905 0 50 KJAA O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 671600 NTOCZAKDMJHDPN-FQEVSTJZSA-N 500.736 4.743 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1OC 1050742 OSZYWLPLVOIOON-UHFFFAOYSA-N 505.390 4.544 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2Cl)cc1 2877534 CLNSNONCVIRTBF-UHFFFAOYSA-N 507.395 4.542 0 50 KJAA CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccccc1Br 2921148 DGCHLBISCKQKOT-UHFFFAOYSA-N 530.415 4.960 0 50 KJAA Cc1c(NC(=S)N[C@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 97950828 SSMJJBPZNWHKEP-IBGZPJMESA-N 591.746 4.660 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1 254308883 ODMPCRVJFRVHDE-UHFFFAOYSA-N 509.566 4.756 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)CCc1cn[nH]c1)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857705416 GQMQWUVVDFUYKB-XNMGPUDCSA-N 516.642 4.504 0 50 KJAA Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C(=O)NCc4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)CC3)cc12 2325836174 FQJSHFXYXFWQCR-UHFFFAOYSA-N 604.878 4.576 0 50 KJAA O=C(Nc1ccsc1C(=O)NCCNS(=O)(=O)c1cc(Br)ccc1Br)c1ccccc1Cl 2325838560 STRLELGAIYDFCK-UHFFFAOYSA-N 621.760 4.887 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2[C@H]1c1ccccc1 2107538 IRTDRLUPQLQBGM-GJJIMWKLSA-N 598.574 4.552 0 50 KJAA CCOC(=O)C[C@@H](NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O)c1ccc(C)cc1 12413158 KGAYXBMNDBQRQQ-HSZRJFAPSA-N 506.986 4.743 0 50 KJAA CCc1ccc(CN(C(=O)c2nc(SCc3ccccc3)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 16474828 ALVKBPLFHYNIFN-OAQYLSRUSA-N 516.088 4.814 0 50 KJAA CC1(C)N=C(O)N(C[C@@H](O)COc2ccc(C3(c4ccc(OC[C@H](O)CN5C(=O)C(C)(C)N=C5O)cc4)c4ccccc4-c4ccccc43)cc2)C1=O 150454174 IVNCSVGYHHZQIS-VSGBNLITSA-N 718.807 4.599 0 50 KJAA COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253411294 OLHYAHZLKMXUAW-OOOSNSGVSA-N 661.704 4.937 0 50 KJAA biogenic COC(=O)C[C@H](c1ccc(SC)cc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263586099 PZAKEZOODSVUDR-XHCCPWGMSA-N 509.580 4.746 0 50 KJAA biogenic COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@@H]4c2cc(OC)c(OC)c(OC)c2)cc1OC 263586278 SBVJDSPMPWDOIP-GOSISDBHSA-N 518.518 4.944 0 50 KJAA biogenic Cc1cc(=O)n2c(c1-c1ccccc1)SC[C@H]2C(=O)N1CC(F)(c2cn([C@@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325843655 LIUFMEULQTVHKQ-RPWUZVMVSA-N 663.573 4.900 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc4nsnc4c3)cnc2n1C[C@@H]1CCCO1 102008548 KIHWMJVNXHUUDW-FQEVSTJZSA-N 542.621 4.871 0 50 KJAA Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc1cccc(Cl)c1C)C2=O 150392034 QWTJFLJDTGBMBP-KRWDZBQOSA-N 626.449 4.572 0 50 KJAA COc1cccc([C@@H]2[C@H]3CCc4ccccc4[C@H]3N=c3s/c(=C\c4cc(Cl)c(O)c(OC)c4)c(=O)n32)c1 252430776 JMWUQTXUDWURDB-NAYLZMBHSA-N 533.049 4.641 0 50 KJAA CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O 261492838 IFLHDGGEJKVLAF-ASZZAFOJSA-N 824.744 4.837 0 50 KJAA biogenic COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H](CCSC)c2nc(-c3ccccn3)no2)cc1 824896176 HJDRISMBOGZXRH-OAQYLSRUSA-N 546.605 4.968 0 50 KJAA COc1ccc(/C=C/C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)cc1 11790734 RTDNUHPEJHNEQI-ZRFOIIEFSA-N 518.561 4.895 0 50 KJAA COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCc3cccc(C(F)(F)F)c3)cc2c(OC)c1OC 12135884 DGBRXLUNUKIWCH-LJQANCHMSA-N 505.537 4.530 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1 12213349 KARSWQOVYARNPR-NRFANRHFSA-N 541.677 4.581 0 50 KJAA CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c(C(c3ccccc3)c3ccccc3)c(=O)[nH]2)cc1 16662346 PGJVHPXBNKHRRF-UHFFFAOYSA-N 515.591 4.563 0 50 KJAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(Cc5ccc(Cl)cc5)c5ccccc54)c(=O)n32)cc1 100839243 WXQHZWHPVKWEPH-SUUDBTLLSA-N 614.123 4.766 0 50 KJAA CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C(C)C)CN1C 888088231 OCSWFGBCAFIWDH-BICMWZMMSA-N 667.929 4.796 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3cn(C)c4ccccc34)c(=O)cc1[C@@H](NC(C)=O)CC2 888088750 PQHSCHSWJLBJGK-DCFHFQCYSA-N 612.727 4.514 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(C(C)C)n1 888089997 VIJSGYLZHXBSLZ-KVFJWPORSA-N 606.724 4.570 0 50 KJAA COc1ccc(C)cc1-n1cc(C(=O)N2CC[C@H](C3CC3)[C@@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)ccc1=O 2325831830 REGBHELKYKDRRA-DVECYGJZSA-N 639.501 4.977 0 50 KJAA O=C(NC1CCN(Cc2cn(Cc3ccc(F)nc3Br)nn2)CC1)c1cc(-c2ccco2)nc2cc(F)ccc12 2325836525 ORFWYBAEIKEJRX-UHFFFAOYSA-N 608.447 4.965 0 50 KJAA CN(C)c1cccc2c(S(=O)(=O)NCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)cccc12 2169477 USJKPOZTSFSPTN-UHFFFAOYSA-N 568.765 4.552 0 50 KJAA C[C@@]1(C(=O)NCCCCCCNC(=O)[C@]2(C)CC2(Br)Br)CC1(Br)Br 2772541 VMMCMGBEHWUNQK-KBPBESRZSA-N 595.996 4.571 0 50 KJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccc(-n5cccn5)cc4)cc3N2)cc1OC 2800790 KVJWWMPSQOYBIO-CVDCTZTESA-N 526.519 4.676 0 50 KJAA COc1cccc(-c2nc3cc(OC)c(OC)cc3cc2CN(C[C@@H]2CCCO2)C(=O)c2cc(C)nn2C)c1 12246997 YMUPXWJNKCUURM-DEOSSOPVSA-N 530.625 4.791 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2N(C(=O)Cc2ccccc2)C1(C)C 150353861 PNJLPPPRNYDMLA-UHFFFAOYSA-N 697.809 4.855 0 50 KJAA COc1ccc(OC)c(C(=O)COc2ccc3occ(C(=O)c4cc(OC)c(OC)c(OC)c4)c3c2)c1 170622175 GYNPDMSTRDJNKH-UHFFFAOYSA-N 506.507 4.969 0 50 KJAA Cc1c(C(=O)NCCS(=O)(=O)Cc2cn(Cc3ncc(-c4cccc(Br)c4)o3)nn2)sc2ccccc12 2325831475 IJKVZAAQSTWQRE-UHFFFAOYSA-N 600.520 4.612 0 50 KJAA Cc1sc(=O)n(CC(=O)N2CCC[C@](O)(c3cn(-c4ccc(Br)c(Cl)c4)nn3)CC2)c1-c1ccccc1 2325836470 NQBMCRCJBWGDAV-AREMUKBSSA-N 602.942 4.782 0 50 KJAA Cc1cccc(CNC(=O)c2ccc(C(=O)N3CCC[C@@](O)(c4cn(-c5ccc(Br)cc5F)nn4)CC3)cc2)c1 2325836629 QSPOJPOSGGZXOL-PMERELPUSA-N 606.496 4.921 0 50 KJAA CC(C)(COc1cc(Cl)cc(Cl)c1)C(=O)N1CCN(Cc2cn([C@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C(=O)C1 2325848464 GISUGAFHZPOLPS-VWLOTQADSA-N 678.415 4.992 0 50 KJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)cc1C 1113292 YHOQHYZLHYBNPY-UHFFFAOYSA-N 508.419 4.587 0 50 KJAA COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 1813620 VUMSCHMXOAEQDX-UHFFFAOYSA-N 503.561 4.614 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1I 3137471 KBADFJHCXZPXKW-AWEZNQCLSA-N 528.630 4.704 0 50 KJAA O=C(c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12374891 GJWFSOKIKWWODA-BSTIKWANSA-N 503.569 4.863 0 50 KJAA COc1ccc(N2CCC[C@H](n3cc(CN4CCN(C(=O)[C@H](Cc5c(C)cc(C)cc5C)C(F)(F)F)CC4)nn3)C2=O)cc1 2325830644 NNVFYVXQRUGTAY-VMPREFPWSA-N 612.697 4.645 0 50 KJAA CCC(CC)N1C[C@H](C(=O)N2CC(NC(=O)[C@@H]3C[C@]3(C)c3ccc(F)c(F)c3)(c3ccc(Br)cc3)C2)CC1=O 2325831398 GQQBJSCURMHWKM-BDOPKQKUSA-N 602.520 4.896 0 50 KJAA C[C@@H]1CN(C(=O)c2ccc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)cc2)C[C@@H](C)O1 2325834254 GAUXIONAAMGOAS-LJKQEARRSA-N 602.540 4.997 0 50 KJAA Cc1ccc(N2C[C@H](C(=O)N3CC[C@H](c4cn(Cc5cc(C(F)(F)F)cc(S(C)(=O)=O)c5)nn4)C[C@@H]3C)CCC2=O)cc1C 2325836190 FZMRARQTVFXJPA-OEMFJLHTSA-N 631.721 4.903 0 50 KJAA CC(C)c1ncc([C@H](C(=O)Nc2cccc(F)c2)N(C(=O)CC23COC(CF)(C2)C3)[C@H]2C[C@@H](F)C2)cn1 2325839272 NTECHIDIEFGMMR-RWLYCBGDSA-N 516.564 4.657 0 50 KJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2nn(C)c(C)c2Br)cc1 2735631 INDFDOZTIBRHQE-UHFFFAOYSA-N 571.457 4.597 0 50 KJAA O=C(Oc1ccc(N(C(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccccc2)cc1)c1ccccc1 100728777 YLGAZBMZVYDWCU-WUFINQPMSA-N 555.608 4.575 0 50 KJAA O=C(CO[C@H]1OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 101136917 ZVWCLOAYABELGR-IANDGLOUSA-N 580.589 4.919 0 50 KJAA O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc3ccccc3c2)C1 200596559 JBHDXHCRHVBBSE-WIOPSUGQSA-N 554.613 4.517 0 50 KJAA CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1 205669012 FTODTDQFHDJWIQ-UHFFFAOYSA-N 568.600 4.565 0 50 KJAA in-vitro CCCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1OCC 238950219 XDZTUBPFICBOGE-XQBPLPMBSA-N 500.901 4.631 0 50 KJAA Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1[C@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 263587418 GTFYOHOIZJCUEJ-KMRXNPHXSA-N 502.640 4.511 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)[C@@H](Cc1ccccc1)n1cnnn1)CCc1c([nH]c3ccccc13)C2 1857701536 NCJTUSGIUYOSCK-GDLZYMKVSA-N 550.663 4.782 0 50 KJAA CC(C)(C)OC(=O)N1CCCc2cc(NC(=O)C(=O)N3CCN(c4cc(-c5ccc(Cl)cc5)[nH]n4)CC3)ccc21 1875352118 UNBJJCPLKJDTDY-UHFFFAOYSA-N 565.074 4.705 0 50 KJAA Cc1cc(=O)c(C(=O)N2CCC(N3CC[C@H](n4cc(-c5cc(Cl)cc(Cl)c5)nn4)C3=O)CC2)nn1-c1ccc(Cl)cc1 2325830272 DGQBFUFTLCMHHH-VWLOTQADSA-N 626.932 4.838 0 50 KJAA CC[C@H](NC(=O)c1c(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)nn2c1CCC2)[C@H](c1ccc(C)cc1)n1cncn1 2325844811 RIWHJSGWHYHVJO-QGRQJHSQSA-N 709.819 4.746 0 50 KJAA CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)CC1 150346467 XLPWDPFZLHTEFY-HKBQPEDESA-N 694.824 4.905 0 50 KJAA COCCO[C@H]1[C@H](OCCOC)[C@@H](OCCOCc2ccccc2)[C@H](OCCOCc2ccccc2)[C@@H](OCCOC)[C@@H]1OCCOCc1ccccc1 150663741 FGWZXRROWAYHDJ-CRJHUGKGSA-N 756.930 4.901 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(OCC(=O)O)cc1 888089269 RIYDMDFDDOOHGU-RZPPXLNNSA-N 598.004 4.672 0 50 KJAA COc1ccccc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3OC)C4=O)cc2C1=O 629761 MADDMXXADWRECX-UHFFFAOYSA-N 532.508 4.536 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12126046 FWGHUVNYIWCZMF-JOCHJYFZSA-N 515.653 4.526 0 50 KJAA O=C(NCc1nc(-c2ccccc2)cs1)c1ccc(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O 102683084 CMUXSRGYQZCLHJ-UHFFFAOYSA-N 568.621 4.931 0 50 KJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@@H](C)NC(=O)c3ccc(C(=O)c4cc(OC)ccc4OC)cc3)cc2)c1 105996003 SKNDJAAHGRTIGN-OAQYLSRUSA-N 610.663 4.731 0 50 KJAA CCOC(=O)C1=C(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)NC(=O)N[C@H]1c1ccco1 138418839 WJXKYBOHDZZNNW-LZOBOZSZSA-N 598.612 4.577 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(C2CCC2)n1 888089679 WHZHWJXELWSJIY-IYRXFJASSA-N 618.735 4.714 0 50 KJAA O=C(Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1 1875351112 LGHMEJLDMQFNGC-UHFFFAOYSA-N 545.555 4.743 0 50 KJAA Cc1ncc(N(C(=O)c2ccc(Cl)nn2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2nn(C)cc2Cl)cc1Br 2325899790 XLNUYLUWRSBPDF-JOCHJYFZSA-N 619.263 4.738 0 50 KJAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 8454410 KSINNEXAQPIJIF-MELADBBJSA-N 507.738 4.868 0 50 KJAA C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O 32785893 BPYKTIZUTYGOLE-BMNRKXRESA-N 584.673 4.531 0 50 KJAA in-vitro COc1ccccc1/C=C\C=c1/sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCc1ccccc1)=C(C)N=2 100871423 KWODEOVZNNVGQD-IOLIYZPASA-N 528.655 4.714 0 50 KJAA COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C(=O)c2ccc3c(c2)OCO3)cc1 102703754 IIXQNOZILRTJRQ-UHFFFAOYSA-N 543.595 4.915 0 50 KJAA COc1cc(CN2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc(Cl)c1OCC(=O)O 1857706406 ISNOVBMQCXRORA-QHCPKHFHSA-N 545.076 4.801 0 50 KJAA Cc1oc(-c2ccccc2)nc1Cn1cc(C(C)(C)N2CCN(C(=O)c3cc(O)nc4ccc(Br)cc34)CC2)nn1 2325836617 QMHYYDAYQJALBB-UHFFFAOYSA-N 616.520 4.999 0 50 KJAA COc1ccccc1NC(=O)COc1ccc(-c2ccccc2)cc1CN1CCC(c2nncn2C)CC1 15005408 AYEHZDBTMGTEHR-UHFFFAOYSA-N 511.626 4.888 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc(OC)c(OC)c(OC)c2)cc1OC 263586407 UDGLPHBBKNAMLU-MRXNPFEDSA-N 534.517 4.650 0 50 KJAA biogenic CSc1ncccc1C(=O)N1C[C@@H]2C[C@H]1C(=O)NCCCCN(Cc1c[nH]nc1-c1ccccc1)CCCN2C(=O)c1ccccc1 1704319842 ZDVRHOQQLGMCND-SMCANUKXSA-N 651.837 4.721 0 50 KJAA COC(=O)[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(C)C 1857525671 TVLARSIRFSSNNO-YOCPPTCWSA-N 505.740 4.707 0 50 KJAA Cc1ccc(C)c(C2=NO[C@H](C(=O)N3C[C@H](C)N(Cc4cn([C@@H]5CCCN(c6ccc(Br)cc6)C5=O)nn4)[C@H](C)C3)C2)c1 2325832111 ZBOXHCOQSIOUKG-SSCOXSIPSA-N 648.606 4.640 0 50 KJAA CCOCc1nnc(N(C)Cc2cc(OC)ccc2Br)n1Cc1ccnc(OCC(F)(F)F)c1 2325842694 FRNVCKYGYYXROE-UHFFFAOYSA-N 544.372 4.607 0 50 KJAA CC(C)(COc1cc(Cl)cc(Cl)c1)C(=O)N1CCN(Cc2cn([C@@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C(=O)C1 2325848463 GISUGAFHZPOLPS-RUZDIDTESA-N 678.415 4.992 0 50 KJAA CCc1ccc(/C=C/c2cc(C(=O)NC[C@H]3CN(C)CCN3C)c3cc(Br)ccc3n2)cc1 2325855755 NSWHAUSDODGTCV-NMXNWIABSA-N 507.476 4.706 0 50 KJAA Cc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(C)c1 1204436 YAAHNBKXMOYCLP-UHFFFAOYSA-N 520.392 4.742 0 50 KJAA O=C(COc1ccc(-c2cccs2)cc1CN1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)COC2 20778984 YFCKFBHZMXMGDY-UHFFFAOYSA-N 527.650 4.575 0 50 KJAA CCOC(=O)Cc1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)n1 150653318 OVHLXQDNXUCYJG-IADCTJSHSA-N 652.770 4.500 0 50 KJAA biogenic COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc(F)cc2)sc2c1CCCC2 247809958 BZEBSKPDAZNBEI-IUGBQFMMSA-N 500.636 4.859 0 50 KJAA COCc1n[nH]c(-c2cccc(NC(=O)[C@@H](Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)C(C)C)c2)n1 263586734 XIBMVLCKFGWSTI-IEWVHIKDSA-N 670.767 4.870 0 50 KJAA biogenic CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2ccon2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817822 SNBMAESAZQJHNE-ZEQRLZLVSA-N 663.826 4.561 0 50 KJAA Cc1sc(=O)n(CC(=O)N2CCN(C(C)(C)c3cn([C@@H]4CCCc5c(F)cc(F)cc54)nn3)CC2)c1-c1ccc(F)cc1 2325843968 VAKLFJMJJXUOIL-AREMUKBSSA-N 610.706 4.899 0 50 KJAA Cc1cc(C)cc(OCC(=O)N2Cc3ccccc3C[C@H]2C(=O)NS(=O)(=O)Cc2ccc(Br)cc2Cl)c1 2325848970 XXQQYHVQHQCYBJ-VWLOTQADSA-N 605.938 4.698 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(C(=O)CCn1c(C)nc3ccccc31)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C 2356135466 GBAJYWCFOWHTPE-XDAJTCOGSA-N 694.793 4.727 0 50 KJAA COc1ccc(C(=O)N2CCCCN(C(=O)[C@@H]3CC(=O)N(Cc4ccccn4)C3)CCCn3ccnc3-c3cccc(c3)OCC2)c(OC)c1OC 2356136502 XJRVOBYAPQBPEO-GDLZYMKVSA-N 710.832 4.553 0 50 KJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c(Cl)c3N2)cc1OC 714928 KZRPADTXGAHOKI-WIYYLYMNSA-N 577.991 4.812 0 50 KJAA O=C(c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 830012 MMPXQADKSGGSTL-UHFFFAOYSA-N 523.464 4.918 0 50 KJAA COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)c1 2859562 WETMJLXCTAOVCJ-UHFFFAOYSA-N 514.822 4.696 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 2919749 AUPLEZPUCGKMSD-CBYYHRJHSA-N 563.031 4.718 0 50 KJAA NC[C@H]1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1 4392988 DAMXHAMKVXERLM-FVBCXUTKSA-N 539.724 4.731 0 50 KJAA in-vitro COc1cc(OC)cc(C(=O)NCCCOc2cccc(CN3CCN(c4cccc(C)c4C)CC3)c2)c1 55090921 AXRRPWZUGDFSPE-UHFFFAOYSA-N 517.670 4.842 0 50 KJAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNS(=O)(=O)c1cccc(C(F)(F)F)c1 101481928 YCYGQICLWLRFBB-UHFFFAOYSA-N 563.642 4.702 0 50 KJAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)ccc2-3)C1 238881705 BCMIVSGKFAMICG-XRXFAXGQSA-N 516.729 4.591 0 50 KJAA COc1ccc(C(=O)OC2C[C@@H]3CC[C@@H](C2)N3CCN2[C@H]3CC[C@@H]2C[C@H](OC(=O)c2ccc(OC)c(OC)c2)C3)cc1OC 253487449 KOCZJZLYLZKBJT-YYDZWWTMSA-N 608.732 4.726 0 50 KJAA Cc1cc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)nn1C 1775982549 RNTKUOWQEXIARU-DQEYMECFSA-N 690.896 4.615 0 50 KJAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)c1 1204291 QOVPUYSKMPHBKQ-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C(=O)c2ccc(OC)cc2)C1(C)C 8435527 DCSYPJKFEMBCKQ-UHFFFAOYSA-N 683.782 4.926 0 50 KJAA O=C(NCCCN1CCCCC1)C1C(c2ccccc2)C(C(=O)NCCCN2CCCCC2)C1c1ccccc1 15636106 CJOGTTSRUOLUTO-UHFFFAOYSA-N 544.784 4.784 0 50 KJAA COc1ccc(OC)c(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22184918 MFZLVGPQDJETCJ-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA O=C(Nc1ccc(Br)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239331333 KMRNFCVVCHOVNR-HJQCKMEQSA-N 525.830 4.705 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253408420 KRUJMYARKZZEEH-GSZYCOFVSA-N 670.763 4.593 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N[C@@H](C)CCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088947 YOZSFBXHOABWOX-IZVMNLJQSA-N 587.717 4.801 0 50 KJAA CCc1cc(CN2CCN(C(=O)CC3CCCC3)CCC(=O)NC[C@H]3CCCN(C3)c3nc4cc(OC)c(OC)c(OC)c4cc3C2)on1 1875240904 ISFIKWFSALZFKB-AREMUKBSSA-N 676.859 4.958 0 50 KJAA COc1ccc([C@H]2[C@@H](C(=O)NCCNC(=O)c3cc(Br)c(Br)n3C)CCC(=O)N2c2ccc(OC)cc2)cc1 2325834299 HFMXMHBIYSTKDV-OFVILXPXSA-N 662.379 4.598 0 50 KJAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 901139 CSFBCWWLFGVYKY-INIZCTEOSA-N 516.545 4.754 0 50 KJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(Br)cc2)cc1 1102735 MIRXUHQEZYKQIZ-QFIPXVFZSA-N 508.372 4.844 0 50 KJAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1 1179065 PURBIUUIBKWSMG-UHFFFAOYSA-N 509.809 4.945 0 50 KJAA COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NC[C@@H](O)c3ccccc3)c3ccc(OC)cc3)n2)cc1 2709042 FKDORTKGYLMYKX-RPWUZVMVSA-N 504.612 4.562 0 50 KJAA O=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 3051788 FIUQCOCTKDKXFS-OAHLLOKOSA-N 525.639 4.560 0 50 KJAA O=C(COC(=O)c1coc(-c2ccc(Br)cc2F)n1)NCCSc1ccc(Cl)cc1 1875352276 ZLRSHHTWOFFOBE-UHFFFAOYSA-N 513.772 4.962 0 50 KJAA COc1ccc2cc1OCCN(C(=O)c1cc3ccccc3s1)CCCCN(C(=O)[C@H]1CCC(=O)N1)CCCn1ccnc1-2 2100532875 HTDHTXVINFYQHI-RUZDIDTESA-N 615.756 4.586 0 50 KJAA CC(=O)N1CCN(c2nc3ccc(C)cc3cc2CN(CCC2=CCCCC2)C(=O)c2cnc3ccccn3c2=O)CC1 101443602 LSHPZVVUMFTWLR-UHFFFAOYSA-N 578.717 4.753 0 50 KJAA CC(C)N1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)NCc2ccc3c(c2)OCO3)C1 109171749 GXKISZWCYCFKMV-JYFHCDHNSA-N 560.661 4.752 0 50 KJAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 230199873 FYRCJEBTIREUPS-LIONHTAISA-N 543.373 4.576 0 50 KJAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 247747530 QNNLWPJUJVOMJH-AKMMMNCQSA-N 545.614 4.584 0 50 KJAA COCCn1cc(-c2nc(-c3cccc(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c2cc(OC)ccc21 1857526627 PUPFIIWPOJRQHX-UHFFFAOYSA-N 501.539 4.996 0 50 KJAA Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N1C[C@H](C)N(Cc2cn(C[C@H](O)c3ccc(C(C)(C)C)cc3)nn2)[C@H](C)C1 2325830351 GSFXXPAYFOYNJF-YBBGPBPVSA-N 601.771 4.915 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)c2ccc(Cn3cc(-c4ccn([C@@H]5CC5(F)F)n4)nn3)o2)C1=O 2325831821 QSMPJABROPLEQG-NZQKXSOJSA-N 614.451 4.668 0 50 KJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 3123268 HHQJSXCOXPRZEU-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(I)cc1 6456902 IDNKBLMWKQDKAW-UHFFFAOYSA-N 500.321 4.621 0 50 KJAA COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)cc1 9777618 LHYBNVZXOKGQBX-UHFFFAOYSA-N 517.607 4.582 0 50 KJAA O=C(NCCOc1ccccc1Cc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 12376597 IAXZGYDPTHRUCM-NDEPHWFRSA-N 514.647 4.779 0 50 KJAA CCOC(=O)C[C@H](NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O)c1ccc(C)cc1 12413156 KGAYXBMNDBQRQQ-QHCPKHFHSA-N 506.986 4.743 0 50 KJAA Cc1ccn(CCC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(Cl)cc3nc2N(C)C)n1 14986758 SHACPZLKQQZLEA-UHFFFAOYSA-N 506.006 4.807 0 50 KJAA Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1 73096245 QVMNYGOVNWWFKF-UHFFFAOYSA-N 569.647 4.911 0 50 KJAA in-vitro CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O 195952151 IFLHDGGEJKVLAF-FEMPFSAESA-N 824.744 4.837 0 50 KJAA biogenic COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 245309477 DMXMMMPKGRBCHA-VPBXCIAMSA-N 533.506 4.868 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(C(C)C)n1 888089999 VIJSGYLZHXBSLZ-UWMNEONRSA-N 606.724 4.570 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2cnc(C3CC3)nc2O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817116 IFIRKVUCRXSHBE-UIOOFZCWSA-N 730.917 4.946 0 50 KJAA O=C(Cc1noc([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)n1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 1875351143 MDSSXMDNRUXXGO-GFCCVEGCSA-N 558.403 4.930 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(-c2ccccc2)c1C 2192318 DYUIEBBNEFJIGR-UHFFFAOYSA-N 509.613 4.615 0 50 KJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl)N1CCN2CCC[C@@H]2C1 2753559 UMLUYGSPMDBPEQ-CQSZACIVSA-N 528.760 4.751 0 50 KJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccc(OC)cc1)CC2 14743853 HZFCRPKRDHAGOE-UHFFFAOYSA-N 501.627 4.684 0 50 KJAA CN(Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1)c1nn2cc(-c3cccnc3)nc2s1 1875352575 MBWMYILBVARQLF-UHFFFAOYSA-N 508.405 4.832 0 50 KJAA O=C(c1cnc2c(cnn2Cc2cccc(Cl)c2)c1)N1CCO[C@@H](Cc2cn(-c3c(F)cccc3Br)nn2)C1 2325836527 ORRYVVYUUOWNJN-QFIPXVFZSA-N 610.875 4.699 0 50 KJAA COc1ccc(Cl)cc1[C@H](NS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2)c1ccccc1 2325877408 QMHMGPMVCBZJNW-JOCHJYFZSA-N 537.819 4.510 0 50 KJAA COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1 68247511 GZPJCJKUZPUFAL-UHFFFAOYSA-N 591.541 4.898 0 50 KJAA in-vitro CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1 101127970 YUAQGFWIOWOMFP-YZSQISJMSA-N 549.612 4.542 0 50 KJAA CC1=C(CCN2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)Cc3cccnc3)N(C(=O)CC(C)C)CCC2)C(C)(C)CCC1 1704335471 ALVLDMVSEUIPHN-SMCANUKXSA-N 593.857 4.987 0 50 KJAA Cc1cc(N2CC[C@H](NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc5C4)c3)C2=O)ccc1Br 2325847528 KITJANNZJRTFPP-DEOSSOPVSA-N 602.938 4.693 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 150630251 DTCUTZMUNUPZBE-UFKHLRDRSA-N 648.741 4.975 0 50 KJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1OC 226241530 STRYJZHDJLNWCH-CPJSRVTESA-N 506.356 4.815 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 245246444 LWCBBPYHTNHVLB-XPGKHFPBSA-N 559.416 4.865 0 50 KJAA CCOC(=O)Cc1csc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)n1 1772492663 XFXPCGRCCFALBW-DDTSJLOESA-N 666.797 4.890 0 50 KJAA C[C@H](C(=O)N1CC[C@H](C2CC2)[C@H]1Cn1cc(-c2ccc(Cl)cc2F)nn1)N1C(=O)c2ccc(Br)cc2C1=O 2325830743 PXBMDDITAREEON-CLNHLTTHSA-N 600.876 4.812 0 50 KJAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)cc3OC)ncn2c1C(=O)c1ccc(Br)cc1 632523 LWKUQKKTOFNHSQ-UHFFFAOYSA-N 553.365 4.585 0 50 KJAA CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CC(C)C)sc2c1CC[C@@H](CC)C2 2785786 KIHACNDRULYPOW-YEWRBRKMSA-N 557.742 4.740 0 50 KJAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3 14983230 GVWUYXJHFPDKGP-UHFFFAOYSA-N 511.578 4.724 0 50 KJAA COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 101135412 RVZRFXQNUIMNED-NSOVKSMOSA-N 576.646 4.944 0 50 KJAA O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 102342085 KWXHPDFBBSXLDR-RLWLMLJZSA-N 559.667 4.515 0 50 KJAA CC[C@H]1CN(Cc2ccccc2)[C@H](CC)CN1C(=O)c1cccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 2325844717 OVLLRKHWDSVOEA-WDYNHAJCSA-N 615.800 4.825 0 50 KJAA C[C@]1(c2ccc(-c3noc(/C=C/c4cn(-c5ccccc5)nc4-c4cc5ccccc5oc4=O)n3)cc2)NC(=O)NC1=O 2325879414 UNCYZWZBTNPSTG-SYHMHQOJSA-N 570.565 4.921 0 50 KJAA CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(N)=O)c1C 2806206 NYAZFIPMDSLNMN-LBPRGKRZSA-N 538.573 4.927 0 50 KJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1Br 2843476 OODBHYVYUPJTNO-ZDUSSCGKSA-N 552.882 4.944 0 50 KJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)c2ccc(C)cc2)c1 2853808 XTHVNCJUTFROQW-UHFFFAOYSA-N 537.407 4.748 0 50 KJAA COc1cc(OC)cc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1 12330234 YTMXVXVRLPWXCN-DEOSSOPVSA-N 506.603 4.978 0 50 KJAA O=C(Oc1ccc(N(C(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2)cc1)c1ccccc1 100728780 YLGAZBMZVYDWCU-NSOVKSMOSA-N 555.608 4.575 0 50 KJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(OCc2ccccc2)cc1 239425665 UYXUQXBCXWRJIC-IZKJEYCLSA-N 533.580 4.863 0 50 KJAA CCN(CC)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3OC)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2OC)cc1 253471536 UVLKSPYRDIANSH-LFQASTLSSA-N 573.690 4.867 0 50 KJAA COCn1[nH]c(Br)nc1=NCCNC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2 1848443112 VVJCKEQSQUKCLI-LVXARBLLSA-N 728.641 4.718 0 50 KJAA COc1ccc(N2CCC[C@@H](n3cc(CN4CCN(C(=O)[C@H](Cc5c(C)cc(C)cc5C)C(F)(F)F)CC4)nn3)C2=O)cc1 2325830643 NNVFYVXQRUGTAY-URLMMPGGSA-N 612.697 4.645 0 50 KJAA Cc1c(CN(C)C(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cnn1C 649129 YPBGOLVFBYKTOB-OCCSQVGLSA-N 517.375 4.682 0 50 KJAA CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C(C)=O)c4)C5=O)cc3C2=O)c1 710935 WHYAEFHSCZAAMA-UHFFFAOYSA-N 556.530 4.924 0 50 KJAA COc1ccc(N2C(=O)c3ccc(OCCOc4ccc5c(c4)C(=O)N(c4ccc(OC)cc4)C5=O)cc3C2=O)cc1 2934286 QYHODMODSPDDMS-UHFFFAOYSA-N 564.550 4.763 0 50 KJAA CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 6163275 DIEWIKCVMGXNRZ-UHFFFAOYSA-N 515.566 4.751 0 50 KJAA O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N(CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1)c1ccccc1 247385521 KDCQIZLSYMBHQG-QEGGNFSNSA-N 520.626 4.835 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253396360 BAUXHSDUDBOVNX-BQFYPUOCSA-N 653.842 4.550 0 50 KJAA biogenic CC(C)(C)OC(=O)NCCN1CCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)CC1 1857798788 AUXGBWUCRMUHLT-UHFFFAOYSA-N 500.603 4.599 0 50 KJAA Cc1ccc(OCc2cc(C(=O)N3CCCNC(=O)CC[C@H](c4ccccc4)CCNC(=O)C3)oc2C)cc1 1875241466 SEWMGDJLGQZQDZ-VWLOTQADSA-N 531.653 4.508 0 50 KJAA Cc1ccc(-c2n[nH]c(C)n2)c(NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)c1 1875350942 GDVMJIWKBUWHKM-UHFFFAOYSA-N 574.446 4.992 0 50 KJAA Cc1cccc(C2(CN(C(=O)C3CN(C)CCN(C)C3)[C@@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C(F)F)cc3)CC2)c1C 2325839073 HYNXDYZZASECIO-MFMCTBQISA-N 596.763 4.631 0 50 KJAA Cc1cc(N2CC[C@H](NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3c(Cl)cccc3Cl)C2=O)ccc1Br 2325844284 CXHVFXGIDOJXGC-GOTSBHOMSA-N 625.372 4.876 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Br)N[C@@H](c1ccc(Br)o1)C[C@H]2C(F)(F)F 647210 LVQGMESLWSPDDO-YPMHNXCESA-N 580.203 4.942 0 50 KJAA COc1cccc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@@H](CCC(=O)N3CCC(C)CC3)C2)c1OC 102011418 UECIXLPSKDONPL-LITSAYRRSA-N 566.762 4.894 0 50 KJAA CCOC(=O)c1csc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@@H](C)CC)n1 206243409 XQUSDWVOYOCKGN-OOFIYHFUSA-N 652.770 4.962 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(OCc3ccccn3)c2)C[C@H]1C 888089169 MHWIBUHYSDWXOB-QJFPOFKISA-N 671.106 4.813 0 50 KJAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)[C@H]1CCCCN1C(=O)c1ccccc1)CCCNC2=O 1704326360 AFKPPIACTQQIHW-MUUNZHRXSA-N 630.717 4.680 0 50 KJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c(Cl)c1Cl 2838299 FWNAJGGMIHEBDM-UHFFFAOYSA-N 501.413 4.912 0 50 KJAA Cc1cc(C)cc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(Cc3ccc(O)cc3)C2)c1 14531249 UAJLNCWLGBJILK-WUFINQPMSA-N 511.666 4.891 0 50 KJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc5c(cc4[C@@H](C)O)OCO5)c3N2)cc1OC 33358085 UNQLKEWKYSJNIF-KGFDFFDMSA-N 534.491 4.595 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCC[C@H]3c3cc(Br)ccc3Cl)CC2)c(C)c1C 2325834097 AOZHXZMXXPKTAJ-DEOSSOPVSA-N 611.002 4.841 0 50 KJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@@H](C)CC(F)(F)F)cc12 14743505 AABLBKAJWXILHG-INIZCTEOSA-N 506.525 4.793 0 50 KJAA COc1cc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)cc(OC)c1OC 102166873 XLXHZVNHTFVOLP-AHWVRZQESA-N 556.078 4.597 0 50 KJAA Cn1/c(=N\NS(=O)(=O)c2ccc(S(=O)(=O)NC(C)(C)CC(C)(C)CC(C)(C)C)cc2)sc2ccc(S(=O)(=O)C(F)F)cc21 150570208 CAKCAWBEKOKGLM-BGABXYSRSA-N 680.887 4.940 0 50 KJAA CC(=O)Nc1ccc(-c2cn(C[C@@H]3CCN(C(=O)c4c(C)c5cc(Br)ccc5oc4=O)CC3(F)F)nn2)cc1 2325832017 XCBXOJCNJDKNFY-SFHVURJKSA-N 600.420 4.878 0 50 KJAA COc1ccc(C(=O)N2CCN(c3ccc(F)cc3F)CC[C@@H]2C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 2325833186 BUYFDNPHVQEGKH-NRFANRHFSA-N 619.134 4.879 0 50 KJAA COC(=O)CC[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861435 PPSHAVLYMJRRDR-HHHXNRCGSA-N 505.578 4.966 0 50 KJAA O=S(=O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 1232083 JHJUYGMZIWDHMO-UHFFFAOYSA-N 565.859 4.981 0 50 KJAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c(C(F)(F)F)cc(-c4ccco4)nc12)CC[C@@H](C)C3 2780757 AQCGMMZFGVDVJS-LLVKDONJSA-N 528.516 4.597 0 50 KJAA COc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1OCC[C@@H]1CCCCN1C(=O)c1cc(C)nn1C 102182139 NACHETMLGPRABS-MHZLTWQESA-N 549.691 4.662 0 50 KJAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1cccc(N2CCCC2=O)c1 102604971 WFAFSUAJKWCSAF-NRFANRHFSA-N 545.587 4.614 0 50 KJAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Br)c1 150480682 BGPDQIGNXUJXTR-UHFFFAOYSA-N 640.531 4.924 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150618758 PDCGMLNLMQNBRT-SPLCHINYSA-N 655.132 4.848 0 50 KJAA COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12 217793083 YDNZWBAQAVJEJA-OAQYLSRUSA-N 502.519 4.943 0 50 KJAA biogenic COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1Br 229894344 UYWXKCLFANPCNP-NDBXHCKUSA-N 547.380 4.995 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC3CCCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 252569110 WAMXTLXMRYMBCZ-KOSHJBKYSA-N 551.684 4.502 0 50 KJAA CC(F)(F)c1ccc(Cn2cc([C@H](Cc3ccccc3)NC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1 1875324685 IVSVFURKUDWLCN-ZJOVHXHXSA-N 523.584 4.658 0 50 KJAA C[C@H]1CN(C(=O)c2ccc(=O)n(CCOc3ccccc3)n2)C[C@@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1 2325830910 ULWDBYDMOJFOOC-KDURUIRLSA-N 616.937 4.598 0 50 KJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3N2)c1 1056977 IZGLRYGUYUDGHX-PZJWPPBQSA-N 526.519 4.602 0 50 KJAA O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)N1CCN(c2ccccc2)CC1 9261339 GDNKRTTXYARDKW-UHFFFAOYSA-N 507.443 4.829 0 50 KJAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(NC(C)=O)cc3)c(N3CCCC3)nc2c1 14981637 MEPDJIFLYHVFKM-AREMUKBSSA-N 502.615 4.623 0 50 KJAA O=C(NCCCCCCNC(=O)[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O 97950586 MUHWTPLQIIOTOO-MEKGRNQZSA-N 642.712 4.854 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCCc3nc4ccccc4[nH]3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 150653684 UPEDGKCOJMZWEW-JQJBXXCASA-N 641.769 4.925 0 50 KJAA biogenic COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)Nc4cc(Cl)ccc4OC)[C@@H]3C2=O)cc1 245309648 DSHVRJVWSJFLAQ-BKKFENPESA-N 529.980 4.511 0 50 KJAA CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C[C@H](C)c2ccccc2)o1 1875255155 PUVJEYCGPUEKRM-IBGZPJMESA-N 544.699 4.720 0 50 KJAA COc1c(C)cnc(CN2CCC(N(C)C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)c1C 2325776768 WYGYQXMMCXXWIT-UHFFFAOYSA-N 503.525 4.512 0 50 KJAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 1191893 LVSYBFYBYCKMPF-UHFFFAOYSA-N 561.454 4.859 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(C)n(C)n3)n2-c2ccc(C)cc2)sc(C)c1C 2747723 WJQWXFCRXXGLEV-UHFFFAOYSA-N 524.672 4.870 0 50 KJAA CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 4426028 ISJSHQTWOHGCMM-NDEPHWFRSA-N 613.825 4.531 0 50 KJAA investigational CCOc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)cc1 16691656 NBUORARDAQPSOM-UHFFFAOYSA-N 503.418 4.990 0 50 KJAA COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)OCC(=O)Nc1cc(Cl)ccc1OC)C2=O 150394061 ICUIROSCSJPSEC-VWLOTQADSA-N 700.528 4.999 0 50 KJAA COC(=O)CC[C@@H]1CN(C2Cc3ccccc3C2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 206947900 MAESTVCIVNORAK-KCWPFWIISA-N 515.620 4.639 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(C2CCC2)n1 888089680 WHZHWJXELWSJIY-UJDKCDIISA-N 618.735 4.714 0 50 KJAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nn1c(C)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 2778868 OGWUJYKFKPIYAZ-GFCCVEGCSA-N 515.989 4.865 0 50 KJAA O=C1c2cccc(N3CCN(Cc4ccc5nccnc5c4)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1 12039639 NZDCEVFHSKGECP-UHFFFAOYSA-N 531.538 4.767 0 50 KJAA O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)n1c(=O)sc2cc(Br)ccc21 19880446 DYOFBHSUZJQCGK-UHFFFAOYSA-N 512.381 4.853 0 50 KJAA COc1cc(C(=O)N[C@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc(OC)c1OC 25577819 ZXVKPVLNWSZYPW-LJQANCHMSA-N 520.866 4.742 0 50 KJAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1 59608153 RRFDXLLFZNXSTF-UHFFFAOYSA-N 543.693 4.994 0 50 KJAA CCOC(=O)N[C@@H](NC(=S)Nc1c(Br)cc(OC)cc1Br)C(Cl)(Cl)Cl 100731396 YFYIPIXGOKZSGV-SNVBAGLBSA-N 558.507 4.949 0 50 KJAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccccc2Cl)cc(OC)c1OCCc1ccsc1 102295782 ZQPQQJNTVLSYHU-QFIPXVFZSA-N 579.140 4.900 0 50 KJAA O=C1c2cccc(N3CCN(C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1C[C@@H]1COc2ccccc2O1 102547454 PXHQNCGJMIFYMC-IYTCMIDZSA-N 530.024 4.525 0 50 KJAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)n[nH]1 102681348 AMPFELSUNFKBNE-LJQANCHMSA-N 528.560 4.877 0 50 KJAA CC(C)[C@@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2C1=O 150393527 FEUBYSBJXUFFJU-SANMLTNESA-N 626.449 4.591 0 50 KJAA COc1ccc(CN2CCN(C(=O)[C@@H](Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)C(C)C)CC2)c(OC)c1OC 150653797 LATOODWWVGAHQU-YTWZBVJHSA-N 732.875 4.670 0 50 KJAA biogenic CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(c5ccccc5OCC)C(=O)[C@H]4[C@@H](c4ccccc4)N3[C@H]2C1=O 823395503 YCOZHJMIHGSBAR-XLTUSUNSSA-N 642.712 4.929 0 50 KJAA O=c1/c(=C/c2cccc(C(F)(F)F)c2)sc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3c(=O)n12 1875321061 SLNHWZOAILBFAA-HKWRFOASSA-N 528.515 4.960 0 50 KJAA NCc1cn(-c2cccc(CNC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)c2)nn1 1875350975 GYQVOZRGCOVHOP-UHFFFAOYSA-N 510.385 4.607 0 50 KJAA C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCO[C@@H](c2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)C1 2325831711 OTSGHOAGQRMUCF-JILXFPMISA-N 614.917 4.751 0 50 KJAA COc1ccc(C(=O)c2cn(-c3ccc(C(=O)N4CCC[C@@H](c5n[nH]c(C6CCCCC6)n5)C4)cc3)nn2)cc1 2325852763 RSKWVTHBWXJITC-HSZRJFAPSA-N 539.640 4.693 0 50 KJAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4cc(Cl)cc(Cl)c4)CC3)cc21 1127083 JFLMLALBADHTDI-UHFFFAOYSA-N 523.417 4.685 0 50 KJAA CC(C)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19899104 ZZKWVAIEAHEKSR-WUFINQPMSA-N 527.621 4.890 0 50 KJAA O=C(NN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)NN6C(=O)c7ccccc7C6=O)cc5C4=O)cc3)cc1)C2=O 150350704 OFJJXYBFGGESGX-UHFFFAOYSA-N 836.729 4.962 0 50 KJAA Cc1ccc(N(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1Cl 251156275 OBFLJENJCGJFJA-VSKRKVRLSA-N 526.420 4.597 0 50 KJAA COCCN1CCC(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)CC1 1772816736 AEWAFHVVVHJFBM-VMPREFPWSA-N 737.993 4.618 0 50 KJAA O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)OCCCc1ccc(Cl)c(Cl)c1 1875347790 XGHGAVAWSMAVRP-VWLOTQADSA-N 511.405 4.983 0 50 KJAA CN1C(=O)C[C@H](C(=O)N2CCN(C(C)(C)c3cn(-c4ccc(Br)cc4Cl)nn3)CC2)[C@H]1c1cccc(Cl)c1 2325831570 KDZOJHLZQNBNDR-NBGIEHNGSA-N 620.379 4.936 0 50 KJAA Cc1oc(-c2ccccc2)nc1Cn1cc(CN2CCC[C@H](NC(=O)c3cnc4c(c3)c(C)nn4-c3nc4ccccc4[nH]3)C2)nn1 2325845210 AWDQSUZLPWYNDW-VWLOTQADSA-N 627.713 4.603 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)[C@H]1CCn3nccc3C1)CCCCN(C(=O)c1[nH]c3c(c1C)C(=O)CCC3)CCn1ccnc1-2 2356138525 LUJVEOGQXVTYHI-MHZLTWQESA-N 667.811 4.707 0 50 KJAA Cc1c(CN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cnn1C 651360 DFMCJLUIJUBEDA-HXUWFJFHSA-N 502.427 4.566 0 50 KJAA COC(=O)c1c(C(=O)OC)c2n(Cc3ccccc3)c3ccccc3n2c1C(=O)c1ccc(OC)c(OC)c1 2532660 RNQBACRVDVFRRS-UHFFFAOYSA-N 526.545 4.764 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2914266 WLPUDZUOBHGPBO-LMSRTUJASA-N 565.047 4.729 0 50 KJAA Cc1nonc1C(=O)N1CCCC[C@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55243852 LRWLSUFAOFEEAT-DEOSSOPVSA-N 524.065 4.817 0 50 KJAA COc1ccc(CCNC(=O)[C@@H](CCSC)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC 252536461 IQOWJDCCYLFZIM-IXCJQBJRSA-N 679.836 4.773 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OC[C@H](O)CN3CCOCC3)c2C(=O)O1 254485220 KFWCKUDCAUPUIK-RBJSKKJNSA-N 551.680 4.819 0 50 KJAA biogenic Cn1c(=O)nc(O)c2c(C(=O)N[C@H](c3cccc(Cl)c3)[C@@H]3C[C@H]3c3ccccc3)cc(C3CC3)nc21 1875346599 IOVYYQATSMATMB-DCLXLUIPSA-N 500.986 4.840 0 50 KJAA CC(=O)N(c1ccc(Cl)c(Cl)c1)c1nc(COC(=O)c2cccc(-c3cnnc(=N)[nH]3)c2)cs1 1875350943 GDVYMVTUSCJBSC-UHFFFAOYSA-N 515.382 4.756 0 50 KJAA COc1ccc(COC2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)c3)CC2)cc1F 2325846546 JLKDFZWYIAZDRN-UHFFFAOYSA-N 620.118 4.959 0 50 KJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc4nsnc4c3)cnc2n1CC(C)C 14746106 HMGDUZZCDKEVSI-UHFFFAOYSA-N 504.572 4.941 0 50 KJAA CC(C)N1C[C@@H](NCc2cccc(Oc3ccccc3)c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 32541645 BOLNXVKNAMCOIZ-IGKIAQTJSA-N 501.627 4.507 0 50 KJAA COc1ccccc1N1CCN(C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)CC1 150653160 YUBOQNQZAJRIPN-FOPBOCKXSA-N 658.796 4.657 0 50 KJAA biogenic C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O 248020995 MFIXLWYJTVEVGO-ZDWUOBRKSA-N 604.825 4.668 0 50 KJAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)C[C@@H]1C 888089112 IHSJMGCXPNXLOG-AJLVTYODSA-N 674.062 4.797 0 50 KJAA CC(C)(C)OC(=O)N1CCOc2c(Br)cc(C(=O)NCc3ccc(N4C(=O)N[C@](C)(C5CC5)C4=O)cc3)cc2C1 2325833318 GAQWJTLVKWXRDO-GDLZYMKVSA-N 613.509 4.734 0 50 KJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2 1245456 PMKRHVDFRXJBEK-UHFFFAOYSA-N 524.400 4.594 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCN5CCCC[C@@H]45)c3n2)cc1OC 15276485 XRJBVOWVZSJZLM-PXNSSMCTSA-N 518.536 4.854 0 50 KJAA COC(=O)c1c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccc(C(=O)OCC(=O)Nc4sc5c(c4C(=O)OC)CC[C@@H](C)C5)cc3C2=O)sc2c1CC[C@H](C)C2 150661902 SMSMLBQQSKZXRH-IPMKNSEASA-N 793.873 4.594 0 50 KJAA COc1cc(OC)c(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc1OC 239762100 CKVAGIAHKCFDSG-DEOSSOPVSA-N 511.372 4.659 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1cc(OC)c(O)c(OC)c1 888089090 HFDBRSLSFRKVQZ-ZFYPGXGSSA-N 600.020 4.931 0 50 KJAA CCOC(=O)Cc1csc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@@H](C)CC)n1 1772492665 XFXPCGRCCFALBW-XRIGCXDJSA-N 666.797 4.890 0 50 KJAA Cc1cc(Cl)ccc1S(=O)(=O)NCCN1CCC(=O)N(Cc2ccccc2-c2ccc(CN3CCCC3=O)cc2)C1=O 2325836562 PMZRACBDCWZZAU-UHFFFAOYSA-N 609.148 4.571 0 50 KJAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 1751751 GSNXHOGGVFKKQF-FQEVSTJZSA-N 527.595 4.783 0 50 KJAA COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 4122808 GZIXBKWKCPYTOA-UHFFFAOYSA-N 508.416 4.981 0 50 KJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3c(F)cccc3F)cnc21 14533872 FUCGZQMHHNCWOH-UHFFFAOYSA-N 522.552 4.931 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 101130718 HPODIMJPGVUORH-IVQFASICSA-N 636.767 4.946 0 50 KJAA CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C(=O)OC(C)C)=C(C)N1 150480874 JFUFFRXDUOBQGG-UHFFFAOYSA-N 648.782 4.698 0 50 KJAA COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1-c1nc(-c2ccccc2)c(-c2oc(C)cc(=O)c2O)[nH]1 1848443023 SBMUXZSGXSYHMP-UHFFFAOYSA-N 501.495 4.663 0 50 KJAA Cc1cccc(NC(=O)CN2CCN(C(=O)C(=O)N3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)CC2)c1C 2325837466 NKCCCZCJQODJOH-UHFFFAOYSA-N 622.597 4.627 0 50 KJAA Cc1cc(C)c(N2C[C@H](C(=O)N3C[C@H](C)N(Cc4cn(CCc5ccc(OC(F)(F)F)cc5)nn4)[C@H](C)C3)CC2=O)c(C)c1 2325843306 AUTHDSTVYGJYFG-RMTZWNOUSA-N 612.697 4.819 0 50 KJAA C[C@H]1CN(C(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccn(C)n2)C[C@@H](C)N1Cc1cn([C@@H]2CCCc3c(F)cc(F)cc32)nn1 2325843799 QCONQCLKUYNSIN-CLSLYKFQSA-N 628.772 4.553 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1ccc(=O)n(C)c1)CCCCN(C(=O)CCc1c[nH]c3ccccc13)CCn1ccnc1-2 2356133790 DPQVYWYKPQHGMQ-UHFFFAOYSA-N 650.780 4.905 0 50 KJAA CCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1-c1ccncc1 2522440 IFSZNJROFZGSDA-UHFFFAOYSA-N 511.243 4.924 0 50 KJAA COc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O 8397157 IVMNZGSDQPVWOJ-UHFFFAOYSA-N 589.490 4.939 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cccc(-c4nc[nH]n4)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653712 VIPWAIAALUSFOK-BDYUSTAISA-N 658.781 4.820 0 50 KJAA biogenic O=C1NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1cc(Cl)ccc1Cl 250538472 OPAXLTNMTZCRFY-HOFKKMOUSA-N 521.404 4.514 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc3cccc4c3n(c2=O)CCC4)cc1OC 263586044 PDSXCCOQUZAXNS-LJQANCHMSA-N 551.551 4.885 0 50 KJAA biogenic COC(=O)[C@H](CC(C)C)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O 1772820247 IYKHWMJVYVKPCL-ORDFWZGBSA-N 513.675 4.843 0 50 KJAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N(C)Cc2nonc2C)C1 20254930 BMDQKKSLDHTUJN-GOSISDBHSA-N 519.627 4.706 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100838986 UHIMBWPDGUHFLP-QYAMMSNYSA-N 555.439 4.984 0 50 KJAA CC(C)(C)C(=O)OC[C@H]1O[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C 101180585 PLXCBOJERHYNCS-XDWAVFMPSA-N 600.746 4.764 0 50 KJAA COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@H](C(=O)Nc2ccc(N(C)C)cc2)c2ccc(OC)c(OC)c2)cc1 150345937 IDEUZIBCJMFSJS-XIFFEERXSA-N 636.705 4.717 0 50 KJAA CC(=O)N1CSC[C@H]1C(=O)N[C@H]1CC[C@@H](NC(=O)c2oc3c(C)ccc(C)c3c2C)c2ccccc21 2325877355 PFBQNYAOEITRIA-ZRBLBEILSA-N 505.640 4.702 0 50 KJAA Cc1cc(I)ccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1139507 PWQYIQMDPPSBLL-UHFFFAOYSA-N 546.736 4.677 0 50 KJAA O=C(NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1)[C@@H]1COc2ccccc2O1 14991599 CWISJAPWACNPDK-QHCPKHFHSA-N 507.015 4.728 0 50 KJAA Cn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 16448163 GSSVHOAOGKWCSF-UHFFFAOYSA-N 516.813 4.618 0 50 KJAA CCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)cc1 38141527 UZJKJGUQVAPYHL-UHFFFAOYSA-N 531.634 4.972 0 50 KJAA CCN1C(=O)N(CC(=O)N(CCN(C(C)C)C(C)C)C(C)C)C(c2ccccc2)(c2ccccc2)C1=O 95918147 CNFZZDQXHDMQNN-UHFFFAOYSA-N 506.691 4.570 0 50 KJAA O=C(CCN1C(=O)S/C(=C2/SC(=O)N(CCC(=O)Nc3ccccc3C(=O)O)C2=S)C1=S)Nc1ccccc1C(=O)O 150450516 DLLXAGNSVGPZTB-FMQUCBEESA-N 644.734 4.644 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc(Br)c2)C[C@@H]1C 888088548 FPGHPXCKKPQREF-IZQAKPIMSA-N 642.890 4.601 0 50 KJAA Cc1cccc2nc([C@@H]3CN(C(=O)c4ccccc4Cn4cc(-c5cc(F)c(Br)c(F)c5N)nn4)CCO3)cn12 2325835452 LSMYQEDDPLXBGW-QHCPKHFHSA-N 608.447 4.786 0 50 KJAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)N2CCC[C@@H](CCn3cc(-c4cc(Cl)cc(Cl)c4)nn3)CC2)cc1C 2325836842 WZQWVWUGBWAREL-LFGPKHSOSA-N 620.603 4.712 0 50 KJAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H](C(=O)N[C@@H]3CCCN(c4ccc(Br)c(C)c4)C3=O)C2)cc1 2325844724 PKDTYQNJRRSOOT-RBJSKKJNSA-N 610.574 4.741 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(Br)s2)C[C@@H]1C 888089836 KNRSRCXQEIVJAR-DIYUFGHOSA-N 648.919 4.663 0 50 KJAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)Cc3csc(-c4ccccc4)n3)C[C@H]2N1 1875242202 MQUDVKZNMMSQRG-LOSJGSFVSA-N 525.630 4.908 0 50 KJAA CC(=O)N1CC[C@H](n2cc([C@H]3CCN(C(=O)c4nn(-c5ccccc5C(F)(F)F)c(C)cc4=O)[C@@H](C)C3)nn2)c2ccccc21 2325831442 HQCTVGRURUKLMC-JNMBUGSCSA-N 619.648 4.906 0 50 KJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)N1CCC(c2ccc(-c3nn[nH]n3)cc2)CC1 2325847420 HRQCARDXFGZRBR-UHFFFAOYSA-N 602.522 4.770 0 50 KJAA Cc1c(NC(=O)CSc2ccccc2C(=O)Nc2nc(-c3ccc4ccccc4n3)n[nH]2)c(=O)n(-c2ccccc2)n1C 2325875519 UWNQKTZFKLILDX-UHFFFAOYSA-N 590.669 4.801 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 8425853 ZUJYXMGTKONGMF-FQKMCRJQSA-N 637.508 4.755 0 50 KJAA Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 16447619 DTSUOPUCOFRTJN-UHFFFAOYSA-N 512.031 4.718 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2N(C(=O)c2ccc(OC)cc2)C1(C)C 150361306 GVRFJKUQQRIPCE-UHFFFAOYSA-N 713.808 4.935 0 50 KJAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@H]1[C@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@H](C)CC(=O)O)CC[C@H]12 257356481 IHXQHJYTUOOAEI-MRVOHRGHSA-N 520.663 4.771 0 50 KJAA CC(=O)N[C@H](CC(=O)N1CCC[C@@H](OCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)C1)c1ccc(C)cc1 1875347055 PTWADFKMEJORAI-ZEQKJWHPSA-N 544.483 4.717 0 50 KJAA O=C(c1ccc(-n2cnnn2)cc1)N1CCN(C(=O)c2cc(/C=C/c3cccs3)nc3ccc(Br)cc23)CC1 2325834562 ODCJPLHIIATTMA-RMKNXTFCSA-N 600.502 4.803 0 50 KJAA COc1ccc2c(c1)[C@@H](NC(=O)CSc1nnc(COc3ccccc3C)n1-c1ccccc1)CO2 45068250 DSAXISQDEYHTNQ-QFIPXVFZSA-N 502.596 4.505 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCc3nc4ccccc4[nH]3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 253535946 WFDHIZCDZIQKHH-QNLPTKCRSA-N 627.742 4.535 0 50 KJAA Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(CCNC(=O)c3ccc(C(C)(C)C)cc3)c2=N)cc1 334158246 BABHWNMBQQPPRQ-UHFFFAOYSA-N 541.677 4.817 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@@H](NC(=O)OCC2[C@@H]3C=CC=C[C@@H]3[C@H]3C=CC=C[C@@H]23)C(=O)O)c(C)c2c1OC(C)(C)C2 521290336 CNVDMZSITINVNW-ZOLYYXPBSA-N 666.841 4.824 0 50 KJAA CCN1CCN(C(=O)c2c[nH]nc2C2CCCCC2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725574 DCFFZAWTISLZOE-XMMPIXPASA-N 661.848 4.732 0 50 KJAA COc1ccc2cc1OCCCN(Cc1cccc(OCc3ccccn3)c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 1940195553 XCEXOYNSENGYEF-UMSFTDKQSA-N 674.802 4.661 0 50 KJAA COc1ccc([C@@H]2[C@H](C(=O)O[C@@H](C)C(=O)N3CCN(c4ccc(F)cc4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1OC 2325838469 PRBCLUPMTMIAMW-RQFJBILSSA-N 603.691 4.916 0 50 KJAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(I)cc2)C(Cl)(Cl)Cl)cc1 3051724 VHIADXGBFXYRTP-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1cccs1 8440628 AHGVZNQCSOJZRK-WVWKGNOCSA-N 511.024 4.773 0 50 KJAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)Cc2csc(-c3ccccc3)n2)cc1OCC1(C)COC1 11973843 JHEXNQCHJDJGOW-XMMPIXPASA-N 522.667 4.984 0 50 KJAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc(Br)ccc2Cl)CC1 59612586 AETXHCDNGSCJMB-UHFFFAOYSA-N 544.302 4.941 0 50 KJAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 137886095 ORNQRVQPUKWWID-ZRRKCSAHSA-N 510.546 4.917 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3nc(C(C)C)n[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 252540588 POWRHBROCXZBRM-ISKFKSNPSA-N 606.724 4.570 0 50 KJAA CCc1nccn1CCC(=O)N1CCC2(CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)Oc1cc(F)cc(c1)CNC2=O 1857703423 LORWDKJLQJQXGO-UHFFFAOYSA-N 685.753 4.654 0 50 KJAA Cc1ccc(-n2nc(C(=O)N3C[C@H](C)N(Cc4cn(Cc5cc(C(F)(F)F)cc(S(C)(=O)=O)c5)nn4)[C@H](C)C3)c3c2CCC3)c(C)c1 2325836219 GQZOKNPDYPJSJH-ZRZAMGCNSA-N 669.774 4.775 0 50 KJAA COc1ccc(Br)c(CN(C)c2nnc([C@H]3CCCO3)n2CCc2ccc(OC)c(F)c2)c1 2325842677 FGDYAZGENDSIHR-JOCHJYFZSA-N 519.415 4.928 0 50 KJAA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc(I)c1 3053136 VETMKPBKHLXYHZ-CQSZACIVSA-N 546.620 4.843 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(I)cc3C)cc2)cc1 59630675 VCTLXKHALLNZSG-UHFFFAOYSA-N 536.391 4.686 0 50 KJAA COc1ccccc1-c1ccc(C(=O)N2CCC(N3CCC[C@@H](CO)C3)CC2)c(N2CCN(c3ccccc3F)CC2)n1 102708361 MGNCEEAYWHPASV-RUZDIDTESA-N 587.740 4.532 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 253414274 WYOAMRMYPCSTIP-NTUPCNSYSA-N 635.802 4.843 0 50 KJAA biogenic CNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1NS(=O)(=O)c1ccccc1Cl 263640168 ZZMUBLCVKXFEIO-UHFFFAOYSA-N 588.439 4.894 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(C(C)C)cc2)C[C@@H]1C 888090541 HTFXINVAJQNGLA-MEOSVHBKSA-N 606.075 4.962 0 50 KJAA N[C@@H](C(=O)O)[C@@H](OCc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)cc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O 1875387379 FMKQYFDVOIYWOY-NHCUHLMSSA-N 613.467 4.611 0 50 KJAA Cc1cc([C@H](C)n2cc(-c3cnn4c3CN(C(=O)[C@@](C)(O)c3ccc(F)c(Br)c3)CC4)nn2)ccc1Br 2325830802 RGBNFJMKTLCJMZ-QMTYFTJSSA-N 632.332 4.973 0 50 KJAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1208522 SMSJJJVWYRIUQB-UHFFFAOYSA-N 526.920 4.979 0 50 KJAA COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 1232978 CZHXUMMIQCROOK-NRFANRHFSA-N 524.857 4.968 0 50 KJAA O=C(O)c1cccc(NC(=S)N[C@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)c1 3051690 YUXHYILWYMAIBQ-HNNXBMFYSA-N 525.639 4.560 0 50 KJAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14543639 NLZVNEMYTUKEPM-UHFFFAOYSA-N 505.688 4.969 0 50 KJAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247961097 XPWOMIFNBDIXNV-LUKWVAJMSA-N 508.336 4.894 0 50 KJAA CSCC[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 1772492627 VBFWCPMYEUWENW-LESPUYBZSA-N 521.720 4.613 0 50 KJAA Cc1c(C(=O)N[C@H](C)C(=O)Nc2cccc(N3CCCC3)c2)sc2nc(Cc3ccccc3)nc(N)c12 1875352577 MCKITSPRPDKAJN-GOSISDBHSA-N 514.655 4.530 0 50 KJAA O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C(F)(F)F)c3)N2C1=O)NCc1cccs1 8594906 MIEPKYRXKPWSQZ-FQEVSTJZSA-N 571.606 4.804 0 50 KJAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3cccc(OC)c3OC)cnc2n1C 14538039 CTRUHBHYMSQILB-UHFFFAOYSA-N 502.571 4.561 0 50 KJAA O=C(NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1)c1ccc2c(c1)OCO2 55168931 MXGNKXCTMUJGIF-UHFFFAOYSA-N 508.018 4.590 0 50 KJAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1ccc(-n2cccn2)cc1 102663975 BJEXAYLOVUOEKA-NRFANRHFSA-N 528.560 4.673 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2coc3ccccc3c2=O)cc1OC 263585875 NMYTWDLIORMCAL-INIZCTEOSA-N 512.470 4.730 0 50 KJAA biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc(OC)c(OC)cc2OC)cc1OC 263586282 SDINROPVLAAPGR-INIZCTEOSA-N 534.517 4.650 0 50 KJAA biogenic Cc1c(C(=O)N2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)[nH]c2ccc(Cl)cc12 1940196337 DDQRGNBGHISEMX-HHHXNRCGSA-N 605.139 4.565 0 50 KJAA Cc1c(Br)cccc1-n1cc([C@@H]2CCN(C(=O)CC[C@H]3NC(=O)N(c4ccc(F)cc4F)C3=O)[C@@H](C)C2)nn1 2325830933 VJMOPLKLKUIFGV-LUQKVYGDSA-N 601.452 4.616 0 50 KJAA CCCNC(=O)[C@@H](c1csc(-c2cnn(C)c2)n1)N(CCN1CCCc2ccccc21)C(=O)C1CCSCC1 2325839269 NSWMGKWPMXPKEI-AREMUKBSSA-N 566.797 4.536 0 50 KJAA O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 36269777 HLCHESOMJVGDSJ-LOYHVIPDSA-N 589.184 4.563 0 50 KJAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150563425 LBSGBDFVHZNBIW-FQKMCRJQSA-N 637.508 4.755 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@H](c4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)C[C@@H]3C)CC2)cc1 2325829704 QGPPDGWWCCBCFV-PMACEKPBSA-N 626.010 4.637 0 50 KJAA Cc1ccc(-n2nc(C)c(CC(=O)N3CCO[C@H](Cc4cn(-c5c(F)cccc5Br)nn4)C3)c2C)cc1Cl 2325830496 KJBRUYQGGILDOF-OAQYLSRUSA-N 601.908 4.946 0 50 KJAA O=S(=O)(Nc1ccc(Oc2cccnn2)c(Cl)c1)c1c(Br)cc2nc(O)oc2c1Cl 2325870816 QSAVUVZIPYVTFO-UHFFFAOYSA-N 532.159 4.986 0 50 KJAA C[C@H]1CCCN2C(=O)c3cc(ccc3Cl)S(=O)(=O)N(c3ccc(Cl)cc3)CC=CCC3(CCNCC3)C(=O)NC[C@H]12 2325894094 XJRMWYMGNYOJNF-KDYSTLNUSA-N 619.615 4.875 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1208162 XKZIDBKYIRDJFY-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA Cc1c(Br)ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1C 239046641 FVFJRTRWBMPEIS-KZLDNJQNSA-N 519.439 4.669 0 50 KJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC(=O)[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@@H](O)[C@@]32O)C1 257348070 BCCTYEHUEJTHPG-BIGYGOBLSA-N 506.724 4.665 0 50 KJAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)N(C)Cc2nonc2C)C1 299793745 KDTNQOFLSUIUIG-LJQANCHMSA-N 519.627 4.706 0 50 KJAA C[C@@H](CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162677 WSTKGNAYSQFSDX-KNYVOVBVSA-N 622.847 4.904 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccc(C)s3)C[C@H]1NC(=O)CC2 1615707294 AEEXXHCSFSDCCX-PKTZIBPZSA-N 506.624 4.720 0 50 KJAA CC(C)N1C(=O)c2ccc(C(=O)N3CC[C@H](c4cn(-c5ccc(Cl)c(Br)c5)nn4)C[C@@H]3C)cc2S1(=O)=O 2325830045 YUNUBTCYAVAOBM-HOTGVXAUSA-N 606.930 4.644 0 50 KJAA CC(C)(c1cn(-c2c(F)cccc2Br)nn1)N1CCN(C(=O)[C@@H]2CCO[C@H]2c2cnn(-c3ccccc3F)c2)CC1 2325836485 NWGPJQZEFJBHNY-HRFSGMKKSA-N 626.506 4.651 0 50 KJAA Cc1cccc(-n2c(S[C@H](C)C(=O)N3CCCCC3)nc3ccc(I)cc3c2=O)c1 2386437 HJUHXZOCTWHBIV-MRXNPFEDSA-N 533.435 4.792 0 50 KJAA Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nnc2-c2ccncc2)cc1Cl 9291024 IDFBBTXKWWRWRE-UHFFFAOYSA-N 505.047 4.732 0 50 KJAA CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 19685769 LUKZNWIVRBCLON-NUDKEIKJSA-N 540.697 4.704 0 50 KJAA CCOc1ccccc1N1C(=O)[C@@H]2C3C=C4CCCCC4([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31 239038606 DNIMYOWRCCDZMV-ZWCLCGGLSA-N 540.616 4.526 0 50 KJAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O 248020991 MFIXLWYJTVEVGO-RWHNQNIGSA-N 604.825 4.668 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 409413425 LOVOCVGYZTZDMK-XYFQYJLHSA-N 654.768 4.842 0 50 KJAA COC(=O)[C@@H]1C[C@H](n2cc(-c3c(Cl)cccc3Cl)nn2)CN1C(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 2325831883 SEUJTLJISHMFJQ-RJWMVNQGSA-N 606.466 4.823 0 50 KJAA COC(=O)[C@@H](Cc1ccc(Br)cc1F)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 2325835282 IKEMCIBWBUGNMX-HSZRJFAPSA-N 609.901 4.503 0 50 KJAA O=C(c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N1CC(O)(c2ccc(Br)cc2Cl)C1 2325837744 WEQYEVLTHGCEMH-UHFFFAOYSA-N 625.372 4.610 0 50 KJAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccc(Br)cc34)cc2)ncn1 1074179 FVDNPURCRXJHDQ-UHFFFAOYSA-N 591.447 4.911 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1 2059809 DDUAOQKIQXNVSN-GBIJUZDQSA-N 546.652 4.569 0 50 KJAA COC(=O)c1c(NC(=O)CSc2nnc(-c3c(Cl)c(C)nn3C)n2Cc2ccco2)sc2c1CCCC2 2758665 VLEXDQYZQXIEIF-UHFFFAOYSA-N 561.089 4.739 0 50 KJAA COc1ccc(NC(=O)Cn2nnc(-c3ccc(OCc4cccc(C(F)(F)F)c4)cc3)n2)c(OC)c1 2870477 XOHFAKUFXDKRPA-UHFFFAOYSA-N 513.476 4.594 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(I)cc4)c3)c(=O)n2[C@@H]1c1ccccc1 8454760 SBQNTUDLZPNWNN-YNMQQHPQSA-N 666.537 4.991 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443486 VZHAWMDAMAPFLW-CDAMAVENSA-N 709.173 4.564 0 50 KJAA COc1ccc(-c2c(O)c3ccc4c(c3oc2=O)[C@@H](c2cc3cccc5c3n(c2=O)CCC5)CC(=O)O4)cc1OC 1857526432 GJHCGVVTMYWCME-HXUWFJFHSA-N 551.551 4.885 0 50 KJAA Cc1cc(F)ccc1[C@@H]1C(=O)NCCN1C(=O)[C@@]1(n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CCN(C(=O)OC(C)(C)C)C1 2325831060 YMWFOFSTAWXMEC-FUFSCUOVSA-N 617.509 4.735 0 50 KJAA COc1cc(Cl)cc2cc(C(=O)N3CCCCNC(=O)[C@]4(CCCc5ccccc54)NC(=O)CN(CCC(C)C)C(=O)C3)oc12 2356136471 WDWWNPWSELIQTP-UUWRZZSWSA-N 637.177 4.670 0 50 KJAA COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1Cl 1114491 NVCGSECJWSBBEL-UHFFFAOYSA-N 513.826 4.946 0 50 KJAA Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Br)n2C)cc1Cl 1127419 HYZDCLJKWBHDNA-ZDUSSCGKSA-N 522.856 4.761 0 50 KJAA COc1ccc(S(=O)(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@@H]2CCCO2)cc1OC 12244203 WMMBPSGDIIWPPW-QFIPXVFZSA-N 517.669 4.757 0 50 KJAA COc1ccc(CCNC(=O)c2cnn3c2N[C@@H](c2ccccc2OC)C[C@@H]3C(F)(F)F)cc1OC 12845600 ZFBCVHMJVCBBMA-XMSQKQJNSA-N 504.509 4.542 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@H]2CC[C@H](O)CC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817933 JRAHLRYDINUCGO-FWEHEUNISA-N 694.924 4.810 0 50 KJAA Cc1cc(O)nc2ccc(S(=O)(=O)N3CCCCN4CCCC[C@H]4CCc4cccc(c4)OCC3)cc12 1857704155 GGXORSUGNRXULW-DEOSSOPVSA-N 523.699 4.899 0 50 KJAA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccc(OCc2ccccc2)c1 1459555 IYLOOMJFHXYNDX-UHFFFAOYSA-N 529.589 4.996 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 2301667 DLFFPFMSBOQMRY-GJFKPFFXSA-N 535.021 4.720 0 50 KJAA O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1 5640039 CVULDJMCSSACEO-VMPREFPWSA-N 506.602 4.612 0 50 KJAA biogenic,in-vitro Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3ccc(C)s3)c(N3CCC[C@@H](O)C3)nc2c1 12452312 KBKKQSLDZSPIFN-XMMPIXPASA-N 520.699 4.529 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 150346774 VIJWRPYEHMVXEY-LMSRTUJASA-N 637.508 4.616 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccc(OC)cc3)C2)cc1 170618203 RTTGGTZVSSYQSH-DEOSSOPVSA-N 534.059 4.650 0 50 KJAA CC(C)[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 230012099 MPPAVLSFLPAHFL-KTWGYSIQSA-N 528.004 4.983 0 50 KJAA O=C(Nc1ccc(-c2nnc(-c3ccc(C(F)(F)F)s3)[nH]2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328326 LMFADMJTGFRUIU-UHFFFAOYSA-N 561.611 4.702 0 50 KJAA O=C(c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)N1CCO[C@@H](c2cn([C@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325843449 FZZNAHFYSNBYEC-RRPNLBNLSA-N 630.478 4.915 0 50 KJAA Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 1108146 XJOMQUYQLCFICZ-KRWDZBQOSA-N 515.518 4.760 0 50 KJAA biogenic CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1 16700600 GTMGJZPLWALHJU-XOYGFPHKSA-N 507.036 4.694 0 50 KJAA c1cc2cc(c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1cccc(c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2 25557711 UKTWFYQMHPEHCV-UHFFFAOYSA-N 520.680 4.677 0 50 KJAA COC(=O)c1nc(NC(=O)[C@@H](CC(C)C)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C 206255319 ZOCZQBURGGNVEX-ISKFKSNPSA-N 652.770 4.880 0 50 KJAA CCOC(=O)c1sc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)N(c4ccccc4)O[C@H]3C2=O)c(C(=O)OC)c1C 229956345 GSQZDYYGRHMAIA-PWRODBHTSA-N 555.008 4.724 0 50 KJAA Cc1nnc(N(Cc2ccc(Cl)cc2)Cc2cnn(C)c2)n1Cc1ccc(OCC(F)(F)F)nc1 1875333348 PGTKORFKYARWSK-UHFFFAOYSA-N 505.932 4.565 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3CN3CCN(c4ccccc4)CC3)CC2)c(C)c1C 2325833332 GGUKOJPSMZOZQS-UHFFFAOYSA-N 603.833 4.767 0 50 KJAA O=C(NCc1cn(C[C@@H]2[C@@H](C3CC3)CCN2C(=O)c2cc3ccc(Br)cc3c(O)n2)nn1)NC1CCCCCC1 2325836242 HFZRQVCDOBRHLG-ZEQKJWHPSA-N 610.557 4.757 0 50 KJAA CCCn1nccc1[C@@H](C(=O)NC[C@H]1CCOC1)N(Cc1conc1C1CC1)C(=O)c1ccc(Br)c(F)c1 2325839381 RDAOOTNMNKQZQA-NSYGIPOTSA-N 588.478 4.597 0 50 KJAA C[C@@]1(c2ccc(F)c(F)c2)C[C@@H]1C(=O)N1CC(NC(=O)CN2C(=O)CSc3ccccc32)(c2ccc(Br)cc2)C1 2325847204 BMDVYSGPFUFYDX-PBBNMVCDSA-N 626.523 4.998 0 50 KJAA CC[C@H](C)C(=O)N1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 150449475 YEFNRGJDPMPANJ-AWEZNQCLSA-N 633.766 4.650 0 50 KJAA Cc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)cc1C 239121294 JQZBOXFAHVEYOL-MQNOAXECSA-N 521.617 4.919 0 50 KJAA COc1cc(OC)cc(C(=O)Nc2ccc(O)c(C(=O)O[C@H](C)c3nnc(-c4ccc(C)cc4)o3)c2)c1 1875352259 YYBBBWNMLZTYBA-MRXNPFEDSA-N 503.511 4.938 0 50 KJAA COc1cc2c(cc1CN1C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C1)CCC2 1940193703 LAQVDXMZLKWSTL-LOSJGSFVSA-N 514.622 4.721 0 50 KJAA C[C@H]1C[C@H](c2cn(-c3ccc(Br)c(Cl)c3)nn2)CCN1C(=O)c1cnn(-c2ccccc2S(C)(=O)=O)c1 2325830840 RZGLQTNBVPRQNB-DLBZAZTESA-N 603.930 4.681 0 50 KJAA O=C(NCc1cccc(-n2cc([C@@H](O)c3ccc(Cl)cc3F)nn2)c1)C1=NN(c2ccc(Br)cc2)C(=O)CC1 2325831489 IQLDVRFDBKGMQJ-SANMLTNESA-N 611.859 4.703 0 50 KJAA COC(=O)[C@@H](Cc1cccc(Oc2ccccc2)c1)NC(=O)[C@H]1C[C@@H](NC(=O)c2cncc(-n3cc(Cn4cnc(-c5ccccc5)c4)nn3)c2)C1 2325836137 DYDXLONQWJZBHK-FVZGNYKGSA-N 696.768 4.775 0 50 KJAA CNC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc(C(C)(C)C)c1 2325865686 MFDSSROLVNZGPW-XMMPIXPASA-N 594.503 4.810 0 50 KJAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@H](C)NC(=O)c1ccccc1 2163700 JLONISFREJHVOV-INIZCTEOSA-N 506.657 4.952 0 50 KJAA CCN(CC)CCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)c(OC)c3)nc2c1Cl 2305413 PECMJOZSAYZSGN-UHFFFAOYSA-N 513.948 4.547 0 50 KJAA O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1NC(=O)C[C@H]1Sc2ccccc2NC1=O 12562500 VZGAGAVLYZDSNF-SZPZYZBQSA-N 518.620 4.570 0 50 KJAA CCn1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c(C(=O)NC2CCCC2)n1 20215241 BNQZMLWOAGIGDQ-UHFFFAOYSA-N 511.582 4.814 0 50 KJAA CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNC[C@H]2C[C@H]3C=C[C@H]2C32CC2)CC1 104521345 YZRIKWPQHIIEEP-KIFXHHALSA-N 505.659 4.723 0 50 KJAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 150345193 QPVFQKALDZFUQP-KUSDHMTMSA-N 636.682 4.911 0 50 KJAA CC[C@H](C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc21 936069042 ACWOMSOYIIVIRV-QHCPKHFHSA-N 612.779 4.607 0 50 KJAA CSCC[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(-c2cccs2)no1 1776111219 HHHVILHHHMHYKC-HNNXBMFYSA-N 521.686 4.531 0 50 KJAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccccc1 2163698 JLONISFREJHVOV-MRXNPFEDSA-N 506.657 4.952 0 50 KJAA CCCCC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 15777223 VQJLBWRHKBHWEU-GFCCVEGCSA-N 508.640 4.580 0 50 KJAA COc1ccc(CCCc2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)n2C)cc1 59735063 UGCHESLVFJYNON-UHFFFAOYSA-N 550.466 4.951 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cc(-c4ccc(Cl)cc4)nn3-c3ccccc3)c(=O)n2[C@@H]1c1ccccc1 102306470 YWGYNKSSPRBAJY-RYOBIWAXSA-N 567.070 4.914 0 50 KJAA O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)cc(F)c1F 150630252 LOFWZMFPNNZYQC-DNVKUUNQSA-N 629.368 4.677 0 50 KJAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCOCC2)c1 170614180 MMPCCRUBGAFRJR-SANMLTNESA-N 511.651 4.919 0 50 KJAA O=S(=O)(Nc1ccccc1[C@@H]1CC(c2ccco2)=NN1S(=O)(=O)c1ccccc1)c1ccccc1 252478348 AJUFOKOETBXIKV-DEOSSOPVSA-N 507.593 4.620 0 50 KJAA COc1ccccc1NC(=O)CCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 252532949 FMVZLVGIHSNWKH-HSZRJFAPSA-N 575.662 4.702 0 50 KJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@@H]1[C@@H]2C[C@H]2[C@H]3CN4C[C@H](C)CC[C@H]4[C@H](C)[C@H]3CC[C@]21O 253487267 HXCNNBUQYOTILV-ZGRMOKCHSA-N 515.735 4.820 0 50 KJAA O=c1/c(=C/c2ccccc2C(F)(F)F)sc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3c(=O)n12 1875320585 GGKYJAKIVRSYEZ-HKWRFOASSA-N 528.515 4.960 0 50 KJAA COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1Cc2cnn(-c3ccc(F)cc3)c2CC(C)(C)C1 1875346331 AHOZPQNASNKSRJ-HSZRJFAPSA-N 525.024 4.889 0 50 KJAA COCCN1C(=O)C[C@H](C(=O)N2Cc3cc(Br)ccc3[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 1875346610 JAZMZSTUXMZHQI-FAHJTYSBSA-N 523.830 4.924 0 50 KJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc1OC 19832189 UWDUOLDKFKGQJB-ZJSXRUAMSA-N 529.563 4.519 0 50 KJAA O=S(=O)(NCc1ccccc1)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)ccc1Cl 150408381 SRWGGKAXWHIFHT-UHFFFAOYSA-N 625.577 4.783 0 50 KJAA CCOc1ccccc1N1CCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccs3)C4=O)C2)CC1 299779140 PWAJMZOFZWPTGV-QFIPXVFZSA-N 558.704 4.508 0 50 KJAA CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)O 1857784206 PGIRCXWAANHKJP-SONWIMMPSA-N 506.599 4.968 0 50 KJAA Cn1cc(N(C(=O)c2ccccc2)[C@H](C(=O)NCc2ccccc2)C2CCN(C3CCCCC3)CC2)cn1 2325826511 CZMIHIOPWHCEMA-LJAQVGFWSA-N 513.686 4.797 0 50 KJAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1ccc(Br)cc1 2834705 NKAKMDYBUQJGJB-UHFFFAOYSA-N 519.486 4.694 0 50 KJAA CCCc1c(C(=O)OCC)[nH]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(CCC)c2C(=O)OCC)c1C(=O)OCC 5844582 XYXRQAAQUIONIT-UHFFFAOYSA-N 588.654 4.800 0 50 KJAA COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N(C)C)C(=O)C[C@H]2NC(=O)c3ccccc32)cc1 20210709 KHGHFPAONVRNRU-HHHXNRCGSA-N 512.585 4.852 0 50 KJAA CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 245231731 JRKPKOCHWCHIKT-ROVDASJOSA-N 646.321 4.952 0 50 KJAA COc1ccc(-n2c(SCC(=O)NCc3ccccc3OC)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 252489816 KBKIGVJNZZYAFZ-UHFFFAOYSA-N 526.618 4.807 0 50 KJAA O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc5ccccc5c4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1 253531423 OYFMNMRXCUEVHE-WIIGKZCBSA-N 528.572 4.511 0 50 KJAA CO[C@H]1C[C@H](O[C@H]2CC=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2C)O[C@@]2(C=C[C@H](C)[C@@H](C(C)C)O2)C5)[C@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](NC(C)=O)[C@H](C)O1 936069326 RKWCFUJZVDFNJI-SFNSDLBVSA-N 886.089 4.885 0 50 KJAA COc1cc2ccc1OCCCN(C(=O)c1ccc(CCN)cc1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C 1775978529 DWZXKAZHKHJKCR-YTTGMZPUSA-N 692.817 4.690 0 50 KJAA COc1cc2c(cc1OC)[C@H](C1CC1)N(C(=O)C1(n3cc(-c4cc(F)c(F)cc4F)nn3)CN(C(=O)OC(C)(C)C)C1)CC2 2325830007 XPEKKJUJFTWMAG-MHZLTWQESA-N 613.637 4.862 0 50 KJAA COc1cc(C(=O)N[C@@H](C(=O)O)c2ccc3c(c2)CCO3)ccc1OCc1ccc(Br)s1 2325875995 HXJCUDGFPMYUMZ-OAQYLSRUSA-N 518.385 4.589 0 50 KJAA CCCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)nnc1-c1nn(C)cc1Cl 2758669 KBDFMTKYEBIMSN-UHFFFAOYSA-N 523.084 4.590 0 50 KJAA CCOC(=O)N1CCN(c2nc3c(C)cccc3cc2CN(C[C@@H]2CCCO2)C(=O)c2cccs2)CC1 12004454 DKRZGRBNTVLZTQ-QHCPKHFHSA-N 522.671 4.705 0 50 KJAA COCc1ccc(CNc2cnc3c(c2)c(NC(=O)c2ccccc2)c(C(=O)OC)n3C[C@H]2CCCO2)o1 14742087 IXXDAAXNNJGUCN-OAQYLSRUSA-N 518.570 4.606 0 50 KJAA Nc1cccc2c1C(=O)N(CC(=O)N1N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]1c1cccs1)C2=O 253630159 RVCRTRUAUARBOM-WDYAKOLWSA-N 502.621 4.811 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 409413423 LOVOCVGYZTZDMK-HVIPQOSHSA-N 654.768 4.842 0 50 KJAA CC1(C)[C@@H](C(=O)Nc2nnc(CS(=O)(=O)c3ccc(Br)cc3)s2)[C@@H]1C=C(Cl)Cl 1857799732 XCGYSLQXYKGEQO-SMDDNHRTSA-N 525.277 4.804 0 50 KJAA COc1ccc(C(C)(C)C)cc1NC(=O)Cn1c(=O)/c(=C\c2ccc(C)cc2-c2ccnn2C)s/c1=C/C(=O)C(C)(C)C 2325832377 GGNNWRZQIUNGSW-GENVHQDMSA-N 600.785 4.788 0 50 KJAA CC(=O)N1CCN(Cc2ccc(C(=O)N3C[C@H](C)N(Cc4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)[C@H](C)C3)cc2)CC1 2325835546 OBPBRBBGJBKRLN-BGYRXZFFSA-N 618.997 4.627 0 50 KJAA O=C(c1ccc2c(=O)n(-c3ccccc3)c(O)nc2c1)N1CCC[C@](O)(c2cn(Cc3ccc(Cl)cc3Cl)nn2)CC1 2325836349 KBORVGILHSLOSH-SSEXGKCCSA-N 605.482 4.552 0 50 KJAA Cc1ccc(S(=O)(=O)NCc2cn(-c3cc(C)ccc3C(=O)N3CCO[C@@H](c4ccc(Cl)c(Cl)c4)C3)nn2)cc1 2325836388 LMJNXZYWRNCWBF-HHHXNRCGSA-N 600.528 4.883 0 50 KJAA CN(Cc1ccc(Br)cc1Oc1cccc(Cl)c1)C(=O)C(=O)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@H]2C1 2325846318 DKTSZWHSBWPCDO-HSZRJFAPSA-N 611.880 4.533 0 50 KJAA COC(=O)c1c(NC(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)sc(C(N)=O)c1C 2111453 FDMBXIFITWXORK-UHFFFAOYSA-N 531.516 4.540 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCc3nc(-c4cccs4)no3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088312 JUKSAKFQPDRYBT-ZTOMLWHTSA-N 647.754 4.727 0 50 KJAA Cc1ncc(C(=O)N2CCCCN(C(=O)COc3cccc(C)c3C)CCn3ccnc3-c3cccc(c3)OCCC2)cn1 2356135606 LWYFVLMNYZYEAB-UHFFFAOYSA-N 596.732 4.878 0 50 KJAA Cc1cn2cc(CNC(=O)c3ccc(-c4csc5ccccc45)nc3N(C)C[C@H]3COCCO3)nc2s1 11784700 OSRIJOYYLFTOKR-IBGZPJMESA-N 533.679 4.763 0 50 KJAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1 25693776 KEMRZRCRVZRAFL-PUUVEUEGSA-N 518.610 4.504 0 50 KJAA CN(Cc1cccc(OC2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)c1)Cc1nnc(-c2ccccc2)o1 100920729 LQKVYLKZZJIVJP-UHFFFAOYSA-N 540.620 4.710 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3nc4ccccc4s3)c(=O)cc1[C@H](NC(C)=O)CC2 409413319 KQLCPKHRIOUJBL-HRAATJIYSA-N 588.686 4.912 0 50 KJAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCC(C(=O)NCc3cn([C@H]4CCCN(c5ccc(Br)cc5)C4=O)nn3)CC2)cc1 2325846866 SBKWXMFCARRQOK-YTTGMZPUSA-N 723.632 4.585 0 50 KJAA COC(=O)[C@H](Cc1ccccc1Br)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl 2325847360 GJBYSBLJWBEFFN-GOTSBHOMSA-N 626.356 4.772 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1206191 PETWZZLHMXKEDT-UHFFFAOYSA-N 504.992 4.590 0 50 KJAA CC[C@@H](Sc1nnc2c3cc(Br)ccc3n(C)c2n1)C(=O)Nc1nnc(C(C)C)s1 2186402 YYGHGJFSEGYZTC-CYBMUJFWSA-N 506.455 4.763 0 50 KJAA O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1 72316825 LIBVHXXKHSODII-UHFFFAOYSA-N 577.553 4.546 0 50 KJAA in-vitro COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(Cc5ccccc5Cl)c5ccccc54)c(=O)n32)cc1 97957655 QWZCMAQIAKENJR-PGFYKJRFSA-N 614.123 4.766 0 50 KJAA CC(C)[C@@H](C(=O)OCC(=O)Nc1ccccc1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 150393468 BBSRFSQVRCRAJE-SFHVURJKSA-N 883.984 4.908 0 50 KJAA CN(Cc1ccccc1)C(=O)CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 200599652 UTSHYESPVVWGGK-MFMCTBQISA-N 529.704 4.672 0 50 KJAA O=C1[C@@H]2ON(c3ccc(Br)cc3)[C@H](c3cccnc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 238924090 QWVYWZXTRYISRT-VAMGGRTRSA-N 518.289 4.914 0 50 KJAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(Cc2oc3ccccc3c2C)CCNC(=O)COc2cc(ccc2OC)C1 1857698092 XCSHGPZCKKMLAZ-PGUFJCEWSA-N 619.759 4.549 0 50 KJAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2)s1 2840480 FVMZWJZPMZYBOR-UHFFFAOYSA-N 553.691 4.607 0 50 KJAA Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N1CCN(C2CCCCC2)CC1 12162349 BJROUJUDCHJFIL-UHFFFAOYSA-N 535.664 4.672 0 50 KJAA COc1cccc(-c2nc3cc(OC)c(OC)cc3cc2CN(C[C@H]2CCCO2)C(=O)c2cc(C)nn2C)c1 12246998 YMUPXWJNKCUURM-XMMPIXPASA-N 530.625 4.791 0 50 KJAA CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 97972491 OIOFLLOCLYRSFU-WDPYDZKRSA-N 676.965 4.685 0 50 KJAA in-vitro CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)Nc1ccc2ccccc2c1 100656352 MIYHULQEZFNUGE-NGDRWEMDSA-N 632.758 5.000 0 50 KJAA O=C(O)[C@H](Oc1c(I)cc(I)cc1I)c1ccccc1 101014750 NEBCYCQOXXVBHK-GFCCVEGCSA-N 605.935 4.705 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150618788 XLHHTIBFXKKHES-YLKQWKBVSA-N 640.743 4.646 0 50 KJAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)N(C(=O)CCn1nc(C)c(C(C)=O)c1C)CCC2 1857740963 VOUKSTOEAJPDTE-HSZRJFAPSA-N 570.694 4.975 0 50 KJAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cc(-c5ccccc5)on4)C3)[C@@H]2CCCC(=O)N1 1857741625 HRIZTFPVFLCWQD-PYPQFBLISA-N 534.701 4.762 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N(C)c4ccc(F)cc4)ccc3Cl)CC2)c(C)c1C 2325706082 ALRNQUHVWOJUDS-UHFFFAOYSA-N 622.184 4.993 0 50 KJAA CC(C)CCNC(=O)Cn1c(=O)/c(=C\c2cc(Br)cc(F)c2F)s/c1=C\C(=O)c1ccc(C(C)(C)C)cc1 2325834766 UESSDKBZYLZUIN-OYWXDUMCSA-N 605.545 4.903 0 50 KJAA Cc1ccc(Cn2nc(C)c(CCC(=O)N3CCN(Cc4cn(-c5ccc(Br)cc5Cl)nn4)C(=O)C3)c2C)cc1 2325844718 OYADDQOHJKEGDW-UHFFFAOYSA-N 624.971 4.657 0 50 KJAA CS(=O)(=O)c1ccc(CC(=O)N2CCCCN(C(=O)c3ccc(Cl)cn3)CCCOc3cccc(c3)-c3nccn3CC2)cc1 2356134467 OHMOOBFADDNBPP-UHFFFAOYSA-N 650.201 4.778 0 50 KJAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1ccc(O)cc1 14997558 AJARSLIPESHLOL-RDPSFJRHSA-N 503.986 4.740 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3n[nH]c(CCc4ccccc4)n3)c(=O)cc1[C@@H](NC(C)=O)CC2 253414685 YFOODXPNHMNCNE-SANMLTNESA-N 640.741 4.597 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCn3cnc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2 253535927 VPKHXKUPCJSCHF-LBNVMWSVSA-N 659.809 4.563 0 50 KJAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)Cc2ccc(F)c(c2)Oc2ccc(cc2)C[C@H](C(=O)N(C)Cc2cccnc2)NC1=O 952857587 YOGGQDOIKXXFQV-LBFZIJHGSA-N 679.793 4.513 0 50 KJAA C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]1C(=O)N(C)CCN(C)Cc1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1 2325831190 AQMAKGXMAGCKGV-ZWQDBPSDSA-N 629.976 4.741 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1Cl 1143790 FVMGUNLVKXPUFP-UHFFFAOYSA-N 554.024 4.706 0 50 KJAA O=C(N[C@H](CCC(=O)N1CCN(c2ccc3ccccc3n2)CC1)C(=O)N1CCN(c2ccc3ccccc3n2)CC1)OCc1ccccc1 4013826 NUHCLGIIJXXBMC-UUWRZZSWSA-N 671.802 4.856 0 50 KJAA CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 8682846 RNQFIRFPRISHQG-UHFFFAOYSA-N 574.438 4.696 0 50 KJAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc(Br)c1OC1CCCC1 59630613 YBMUJWXSBQDJHV-JOCHJYFZSA-N 530.488 4.888 0 50 KJAA O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COc2c(F)cc(Br)cc2F)CC1 59873719 HSEQQLZPNLGJNY-LJQANCHMSA-N 559.407 4.628 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1ccccc1F 100702072 GCZLFGHIRHZLQJ-AWEZNQCLSA-N 546.620 4.843 0 50 KJAA Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc1ccc(Cl)cc1C)C2=O 150391995 HMXQYWFDDGEFNH-KRWDZBQOSA-N 626.449 4.572 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653158 PVSZWFQUCCPVRA-HKBQPEDESA-N 671.839 4.617 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCc3nc(C)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2 253412175 QCDZECRADOTYNB-ZCYQVOJMSA-N 640.828 4.520 0 50 KJAA biogenic COC(=O)C[C@H](c1cc2cc(C)ccc2nc1O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253623942 USDFWYVBSSJEKC-JOCHJYFZSA-N 511.578 4.844 0 50 KJAA biogenic C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccccc1OCC(=O)O)CC(=O)O3 254634569 WGDQYZNWTBNEKJ-LAUBAEHRSA-N 522.550 4.778 0 50 KJAA biogenic Cc1c(C(=O)N2CC(C)(C)[C@H]2Cn2cc(CNC(=O)Nc3ccc(Cl)cc3)nn2)c(=O)oc2ccc(Br)cc12 2325831502 ITLGAFHLMBYVTH-JOCHJYFZSA-N 613.900 4.981 0 50 KJAA COc1ccc([C@@H](C)C(=O)NC2(c3ccc(Br)cc3)CN(C(=O)[C@@H]3Cc4ccc(Cl)cc4C(=O)O3)C2)cc1F 2325846277 CPJVLGHZMAYZHJ-CPJLOUKISA-N 615.883 4.989 0 50 KJAA Cn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1ccc(NC(=O)COc2ccccc2)cc1 4124972 JGHGPYOBOTXVCD-UHFFFAOYSA-N 577.110 4.594 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1ccccc1 8429903 AWVBOTHUWOOQID-WLGHQHAYSA-N 504.995 4.712 0 50 KJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)cc1 17577836 PPGRAHYXEVTJJI-RTWAWAEBSA-N 526.519 4.602 0 50 KJAA O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccccc1 29493154 MMKSXLMHJHPRDX-VAWYXSNFSA-N 578.624 4.855 0 50 KJAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 102224439 HQCNLIBODWPKNI-LJAQVGFWSA-N 536.694 4.990 0 50 KJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(OC)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 226888058 YDNHMQNYNWAOBK-OYUWMTPXSA-N 502.567 4.934 0 50 KJAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 245310407 JAFRYOZMXQRUJI-OZNIXHKMSA-N 520.541 4.966 0 50 KJAA COc1ccc2cc(NC(=O)[C@@H](C)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cnc2c1 252532923 FLQOEIZPQSYPKT-DWXRJYCRSA-N 612.683 4.859 0 50 KJAA Cn1ccc([C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2CCC(O)(c3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)CC2)n1 2325830194 BOJUUVPDCTTWHC-FCHUYYIVSA-N 614.965 4.687 0 50 KJAA CCOC(=O)c1cnn(C)c1-c1cn(C[C@@H]2[C@@H](C3CC3)CCN2C(=O)c2cc(Br)c(C)cc2Br)nn1 2325836135 DTAKSCOZKAVTGN-OPAMFIHVSA-N 620.346 4.630 0 50 KJAA CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 1119364 IGSPHFQVNUUYOO-MRXNPFEDSA-N 516.465 4.899 0 50 KJAA Cc1cccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3cc(Br)ccc3n2)c1 2735904 XOFMYEBQWZWVCC-UHFFFAOYSA-N 510.413 4.550 0 50 KJAA Cc1cc(C)n(CCC(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)n1 12217912 LUCPRSNEOACMGQ-UHFFFAOYSA-N 513.642 4.586 0 50 KJAA O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 15318865 BHJLXMGVZGASSY-LPHOPBHVSA-N 502.493 4.565 0 50 KJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2sc(=O)n(-c3ccccc3)c2Cl)C(=O)N1c1ccc(F)cc1 226992306 LCXZCSHRMYPTQK-PWRODBHTSA-N 521.957 4.743 0 50 KJAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@@H]12 241338639 MCQJXXZRIXGSNV-UZSJBGNBSA-N 544.576 4.839 0 50 KJAA O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1ccc(OC(=O)c2ccccc2)cc1 245381000 ZYMHYIQZCXBGGN-XSAAJHIVSA-N 519.553 4.725 0 50 KJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC(=O)[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@@H](O)[C@@]32O)C1 257348072 BCCTYEHUEJTHPG-IQKGBHCHSA-N 506.724 4.665 0 50 KJAA CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccccn1 888088708 MWBOPDPRSCIFGB-BDYUSTAISA-N 588.705 4.545 0 50 KJAA C[C@@H](Sc1ccnc2cc(Cl)ccc12)C(=O)N[C@H]1CCN(c2cc(Br)cc(C(=O)O)c2)C1=O 1875350947 GECJUOPMOKDSIK-XIKOKIGWSA-N 548.846 4.751 0 50 KJAA Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@H]3CCS(=O)(=O)C3)CC[C@@H](C)C4)c(C)c2cc1C 2842888 KJLWNWUGVFVTDI-DYVFJYSZSA-N 514.669 4.714 0 50 KJAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 3053031 WQGIYHSWVKLFGZ-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA C[C@H](NC(=O)c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O)c1cccs1 23158452 FGPBRUQJDUIXJD-QFIPXVFZSA-N 512.679 4.835 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3cccc(F)c3)C2)cc1 170618243 UPJSLIVUYAJNFZ-QHCPKHFHSA-N 522.023 4.781 0 50 KJAA C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 247971106 SIZOWOMSYOWCDN-BULLSLEHSA-N 505.549 4.519 0 50 KJAA COC(=O)COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)ccc1OC 888088971 ADPKUEMIONWPQY-SANMLTNESA-N 517.582 4.707 0 50 KJAA COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1 1875252714 YTUSMBAPIXQIIP-NDEPHWFRSA-N 546.583 4.517 0 50 KJAA Cc1ccc(S(=O)(=O)NCc2cn(-c3cc(C)ccc3C(=O)N3CCO[C@H](c4ccc(Cl)c(Cl)c4)C3)nn2)cc1 2325836389 LMJNXZYWRNCWBF-MHZLTWQESA-N 600.528 4.883 0 50 KJAA Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)[C@H](C)Oc4cc(C)ccc4C)CC3)c2)c1 2325837555 PFVQFNNXJYSSSW-QFIPXVFZSA-N 614.562 4.927 0 50 KJAA Cc1cc(=O)n2c(c1-c1ccccc1)SC[C@H]2C(=O)N1CCC[C@@](O)(c2cn([C@H](C)c3c(F)cc(F)cc3F)nn2)CC1 2325844227 BARDXXSFWJGZCR-KXZFAFFUSA-N 609.674 4.989 0 50 KJAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CN(Cc4ccccc4)C[C@H]3C)c2)c1 2325850096 LTJOPRIFBPNJTF-FQRUVTKNSA-N 500.599 4.758 0 50 KJAA COc1ccc(-n2c(CCNS(=O)(=O)c3sc4ccc(Cl)cc4c3C)nnc2SC)cc1 12078930 CGAUTSMRWMDPPQ-UHFFFAOYSA-N 509.078 4.695 0 50 KJAA CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cc(Br)c(O)c(OC)c2)s1 59602954 JXORPHSEXIAFFJ-GOSISDBHSA-N 528.384 4.742 0 50 KJAA Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C1=O 245310387 IRHSOAZMWCCHOB-OZNIXHKMSA-N 540.597 4.814 0 50 KJAA CN1CCN(c2ccc(C(F)(F)F)cc2CNC(=O)N(Cc2ccccc2)[C@@H]2COC(C)(C)C2)CC1 1875334217 FCSIEXKLQNFNMH-QHCPKHFHSA-N 504.597 4.737 0 50 KJAA O=C(Cc1ccc(Br)cc1)N[C@H](C(=O)NS(=O)(=O)c1cc(Cl)ccc1Br)c1ccccc1 2325832801 RBNHWUBHMNEWKJ-NRFANRHFSA-N 600.716 4.770 0 50 KJAA O=C(N[C@H](c1ccccc1)[C@@H]1C[C@H]1c1cccc(Br)c1)C(=O)N1CCN(C(=O)c2cccc(OC(F)F)c2)CC1 2325843404 DSIZALUFDYSNAD-JIMJEQGWSA-N 612.471 4.996 0 50 KJAA COC(=O)[C@@H]1Cc2c(Br)cccc2CN1C(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 2325876101 KTWVRNJOVNHMEJ-QFIPXVFZSA-N 508.347 4.872 0 50 KJAA COc1cc(NC(=O)c2ccccc2OCC(=O)c2ccc(Br)cc2)cc(OC)c1OC 1160280 BLNHZMMUUUCRMC-UHFFFAOYSA-N 500.345 4.989 0 50 KJAA COc1cc(C(=O)N[C@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc(OC)c1OC 1193790 PFKBSSVFMQZRAC-QGZVFWFLSA-N 571.708 4.888 0 50 KJAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 20917754 LWEPOEXDPLCCRB-UHFFFAOYSA-N 515.551 4.954 0 50 KJAA Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 28864451 OEKXCVYZBVOWBR-BQYQJAHWSA-N 631.737 4.649 0 50 KJAA investigational COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc1OC 100695644 RCFCOHGCTOMSBB-QGZVFWFLSA-N 602.709 4.650 0 50 KJAA COc1ccccc1N1CCN([C@H]2CCN(Cc3ccccn3)C[C@H]2CCC(=O)Nc2cccc(C)c2)CC1 210929608 MJFCZPIOXCGZSH-UHSQPCAPSA-N 527.713 4.830 0 50 KJAA COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)c1 245245608 FBGHUEKBIOLBFZ-XPGKHFPBSA-N 559.416 4.865 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)cc3Cl)n2CC)sc2c1CC[C@@H](CC)C2 2783993 LCXXWMZQXSBPML-CYBMUJFWSA-N 537.111 4.836 0 50 KJAA CCOc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)cc1 2886149 RUXXAGMNUYPYNL-UHFFFAOYSA-N 501.564 4.649 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1 2987139 BIGXQVXJFLKGLH-GTWFGUSFSA-N 530.671 4.682 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2992646 GVUYZHHGFZOWMO-NFYDWNOTSA-N 563.031 4.749 0 50 KJAA COc1cccc(OC)c1C(=O)NCCc1nnc(SCc2ccccc2C)n1-c1ccc(F)cc1 12570922 OTATUGIOFJVMQS-UHFFFAOYSA-N 506.603 4.997 0 50 KJAA Cc1cc(-c2ccc(OCC(=O)N[C@@H](C)c3nccs3)c(CN3CCOCC3)c2)c2ccccc2n1 14999870 ZOEJAZXQWBLRJO-FQEVSTJZSA-N 502.640 4.755 0 50 KJAA COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@H](C(=O)Nc2ccc(N(C)C)cc2)c2cc(OC)c(OC)c(OC)c2)cc1 150345953 HNOVEVASXMSVEJ-XIFFEERXSA-N 666.731 4.725 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150617069 QFUVNZNNQZNZCW-DFXMODJXSA-N 634.714 4.585 0 50 KJAA Cc1ccc([Si](c2ccccc2)(c2ccccc2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169816190 JLILIIPSKZCVRU-UHFFFAOYSA-N 532.835 4.714 0 50 KJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245311101 MKKQYJCEOADSAI-NGSHPTGOSA-N 517.944 4.642 0 50 KJAA O=C(COC(=O)c1cn(-c2ccccn2)nc1-c1cccc(Br)c1)NCCc1nc2ccccc2s1 1875351278 QBCXMKXUXWCFFI-UHFFFAOYSA-N 562.449 4.822 0 50 KJAA CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4ccc(C(C)=O)cc4)ccc2-3)cc1 5345003 UGENPOHXIQADRF-UHFFFAOYSA-N 574.636 4.905 0 50 KJAA COc1ccccc1OCC(=O)Nc1ccc(Cc2ccc(NC(=O)COc3ccccc3OC)c(O)c2)cc1O 8417660 XXNCTWBATPXOMJ-UHFFFAOYSA-N 558.587 4.741 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)cc2)cc1OC 59626380 BPJDEOZEIWWFQB-UHFFFAOYSA-N 595.699 4.890 0 50 KJAA CC(C)(C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 97973359 PLXCBOJERHYNCS-MJCUULBUSA-N 600.746 4.764 0 50 KJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)Nc2ccc(F)c(F)c2)CC1 199814538 VRFDMEYYPPZPCH-RBJSKKJNSA-N 549.666 4.800 0 50 KJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 229826624 DNOAUEBSLOJGFH-MCTBLCMKSA-N 514.581 4.619 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1Cl 229872717 YZBRPNBNMXSBNF-CAOCKLPOSA-N 547.402 4.665 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(O)cc1 888089933 QJKZCLRNEZKQHD-BMQIHERASA-N 539.968 4.914 0 50 KJAA COc1ccc2cc1OCCCCN(S(=O)(=O)c1ccc3oc(=O)n(C)c3c1)CCc1c([nH]c3ccccc13)C2 1857699327 NAFJYIJPYVGBOP-UHFFFAOYSA-N 561.660 4.618 0 50 KJAA CC(=O)N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)N1CCc2cc(Cl)cc(Cl)c2C1 1875346658 KOHTYNFADNLCJJ-NRFANRHFSA-N 509.231 4.869 0 50 KJAA CC(=O)N1CC[C@H](n2cc([C@@H]3CCN(C(=O)c4nn(-c5ccccc5C(F)(F)F)c(C)cc4=O)[C@H](C)C3)nn2)c2ccccc21 2325831445 HQCTVGRURUKLMC-ZHCYEPILSA-N 619.648 4.906 0 50 KJAA CCOc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OC)cc4)c(=O)n3n2)cc1 1806425 HTTZEEMJZKRBMN-UQQQWYQISA-N 521.602 4.626 0 50 KJAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C 2835330 LANSIIKEYLIIAM-UHFFFAOYSA-N 506.413 4.841 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2914342 STNCXMZBRFNBCD-DQARITGZSA-N 589.069 4.759 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4cccc(Cl)c4)c3)c(=O)n2[C@H]1c1ccccc1 8455088 XRDREFNDNJUEFV-FQKMCRJQSA-N 561.059 4.649 0 50 KJAA COc1cc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)cc2c1OCO2 14749015 RRDRMACBWOZEME-UHFFFAOYSA-N 523.611 4.509 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 101128504 GEGUHCAGVIQCRN-IAOUMNOZSA-N 564.704 4.773 0 50 KJAA CC[C@@]12C(c3ccccc3)=C(c3ccccc3)[C@@H]([C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]31)[C@H]1C(=O)N(C(C)C)C(=O)[C@H]12 245328153 SLERGHQRBOATAD-SITBDDSISA-N 510.634 4.656 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc(C)c(C)s3)c(=O)cc1[C@H](NC(C)=O)CC2 252539858 ONUXHYYRDNVCFL-XMMPIXPASA-N 608.761 5.547 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 263584813 BBKZAHLVFSDUEW-RNUBLEDQSA-N 657.768 4.519 0 50 KJAA biogenic C[C@H](CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162681 WSTKGNAYSQFSDX-PKNUUBFQSA-N 622.847 4.904 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3ccc(OC(F)F)cc3)C[C@@H]21 1940195146 GBBBYYFNNKRHJO-FCHUYYIVSA-N 510.537 4.825 0 50 KJAA CCc1nn(CC(=O)N2CCC(c3cc(Cn4cc(-c5ccc(NC(=O)c6cnn7c(C)cc(C)nc67)cc5)nn4)on3)CC2)c(=O)c2cc3sccc3n12 2325848982 YOOJXJDYOAAZCF-UHFFFAOYSA-N 756.853 4.886 0 50 KJAA O=C(CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)c3ccccc3)cc2)cc1)c1ccccc1 851601 VGIUSKTUDZDNCD-UHFFFAOYSA-N 534.611 4.792 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(Br)cc2)cc1 870049 QNDIKCFNIABLOS-UHFFFAOYSA-N 549.443 4.699 0 50 KJAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1OC 1232997 DEILRAQMJJDMLD-LJQANCHMSA-N 504.867 4.662 0 50 KJAA COc1cc(C(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)Cc2ccccn2)cc(OC)c1OC 11841466 VXUJAXKQTIZYSB-UHFFFAOYSA-N 519.642 4.815 0 50 KJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)c3C2=O)cc1 12247737 YYFZCYILQHOCRY-UHFFFAOYSA-N 525.527 4.712 0 50 KJAA Cc1c(C(c2cc(I)ccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 59845090 JFURMVKBGKCTRL-UHFFFAOYSA-N 606.464 4.773 0 50 KJAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n32)cc1 101128528 UTHPKJQVCCQONZ-JLHDDXNDSA-N 584.694 4.783 0 50 KJAA O=C(c1cccc(F)c1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 1857800224 MMUCDAKTIQRWAB-UHFFFAOYSA-N 532.018 4.991 0 50 KJAA CC(C)(C)NS(=O)(=O)c1cc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)ccc1F 1875324602 FIWDQFZVLOXVOD-UHFFFAOYSA-N 511.554 4.542 0 50 KJAA O=C(Nc1ccc(-c2n[nH]c(-c3cccc(Oc4nccs4)c3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328392 PKIIMCNMPPLAGR-UHFFFAOYSA-N 586.699 4.870 0 50 KJAA O=C(COc1ccccc1)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2913290 WNFMKUCORFHZRT-OAHLLOKOSA-N 511.656 4.627 0 50 KJAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)cc1Cl 16383990 CSFNPSVDTHVNPQ-UHFFFAOYSA-N 515.031 4.967 0 50 KJAA O=C(c1cnsn1)N1CCCC[C@@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55307949 WCLFPFXYLSVFEV-HSZRJFAPSA-N 526.106 4.978 0 50 KJAA COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OCCC(C)C 101129107 WTCZTVBQBWXHFR-SOJUGJLBSA-N 636.767 4.802 0 50 KJAA CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 113648937 FYDWDCIFZSGNBU-UHFFFAOYSA-N 597.760 4.836 0 50 KJAA investigational Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)N4N=C(c5ccc6ccccc6c5)C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1 253531440 SGDJFYRQUHABMS-MJLPRTPSSA-N 542.599 4.819 0 50 KJAA COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2cc(OC)c3c(c2)OCO3)cc1OC 263586650 WNUOMGBMQLJEKZ-KRWDZBQOSA-N 502.475 4.656 0 50 KJAA biogenic CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)cc21 725240350 PYZOOYZCAOFJPS-UHFFFAOYSA-N 541.579 4.930 0 50 KJAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc1OC 1233009 NRIZNZYSZPFHOC-KRWDZBQOSA-N 555.709 4.808 0 50 KJAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccco1)Cc1cc2ccc(Cl)cc2nc1N1CCOCC1 14989653 XHRWJHWFOZRQSD-UHFFFAOYSA-N 505.958 4.889 0 50 KJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3)CC2)cc1 16293283 NWSOTKHKUACUAR-UHFFFAOYSA-N 516.667 4.871 0 50 KJAA O=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1/C=C/[C@@H](O)COc1ccc(I)cc1 100014130 UYFMSCHBODMWON-QHALFZOXSA-N 512.384 4.582 0 50 KJAA in-vitro COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(C)cc2)CC1 101345095 RWDVEYOCMZFOJB-LITSAYRRSA-N 527.713 4.830 0 50 KJAA COc1cccc(N2CCN(C(=O)COc3ccc(-c4cc(C)nc5ccccc45)cc3CN3CCOCC3)CC2)c1 102001974 BPCRPTGLRLCSKJ-UHFFFAOYSA-N 566.702 4.779 0 50 KJAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCc1scnc1C 102699441 ZWBXWRJBMVWBBT-QFIPXVFZSA-N 597.681 4.960 0 50 KJAA CCOC(=O)C1=C(COC(=O)c2ccc(OCc3ccccc3Cl)c(OC)c2)NC(=O)N[C@@H]1c1ccco1 136191727 ORYBENYNLQGCBJ-XMMPIXPASA-N 540.956 4.549 0 50 KJAA CC(C)(C)c1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(S(=O)(=O)N5CCOCC5)cc4)c(=O)n3n2)cc1 150596817 ZHKCOMPUFKSLPG-ANYBSYGZSA-N 652.802 4.537 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3nc(C(C)C)n[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2 252540589 POWRHBROCXZBRM-LADGPHEKSA-N 606.724 4.570 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3cccn3C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088668 KTILQRYXLUIUCF-SANMLTNESA-N 590.721 4.754 0 50 KJAA COC(=O)[C@@H]1C[C@H](n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CN1C(=O)[C@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1 2325831397 GOKQICVCIBMLEJ-GRWTVWFQSA-N 621.319 4.691 0 50 KJAA O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2807850 CKFHWULSJHKSHC-CQSZACIVSA-N 573.847 4.665 0 50 KJAA COCCN(Cc1cc2ccc(F)cc2nc1N1CCN(c2cccc(OC)c2)CC1)C(=O)c1ccoc1 19111542 PDMLJXFCQIYJHE-UHFFFAOYSA-N 518.589 4.591 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccc(OC)c(O)c3)cnc2n1CCCc1ccccc1 102401818 ZITHPXVLCSEBOA-QFIPXVFZSA-N 558.635 4.757 0 50 KJAA COC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1OC 409415524 NQHULRXYOCHEQR-KRWDZBQOSA-N 536.920 4.820 0 50 KJAA biogenic CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)c3csc(-c4cccs4)n3)C[C@H]2C(=O)N1 1704321883 CRMSSOXAMAFEJW-BSHOXDSGSA-N 660.866 4.741 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C[C@H]3Cc4c(C)nc(C)nc4O3)CC1)C(=O)NC2 1772703845 FNLRXVHMTMHFGC-SSEXGKCCSA-N 709.800 4.559 0 50 KJAA CC[C@@H]1NC(=O)CCCN(C(=O)CCCCc2cccnc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857703722 XTBYWNROTIHMCF-LJAQVGFWSA-N 661.775 4.688 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H]3CCCN(C)[C@@H]3c3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C 2325837257 HKTFEGXHRHGGIV-SETSBSEESA-N 622.191 4.776 0 50 KJAA COc1ccc([C@@H]2[C@H](C(=O)O[C@H](C)C(=O)N3CCN(c4ccc(F)cc4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1OC 2325838467 PRBCLUPMTMIAMW-GGQNZWSISA-N 603.691 4.916 0 50 KJAA CCn1cc(C(=O)N[C@@H]2CCCN(c3c(C)cc(Br)cc3C)C2=O)c(=O)c2cc(Cl)c(N3CCN(C)CC3)cc21 2325844483 IWCHVAYRLJABKU-XMMPIXPASA-N 628.999 4.731 0 50 KJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5OC)CC4)c3N2)c1 650826 FIHJKARWBSZRPV-NZQKXSOJSA-N 515.536 4.523 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100838306 JDJXKZMORVQQAT-LNXFQTKESA-N 613.475 4.909 0 50 KJAA C[C@H](C(=O)N1CCC(Oc2ccc(CN3CCN(c4ccccc4F)CC3)cc2)CC1)c1n[nH]c(=O)c2ccccc12 101641022 LZFWXYDBBQMEIY-QHCPKHFHSA-N 569.681 4.558 0 50 KJAA CCOC(=O)c1ccc(NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 150476354 KVVWXKIIBZHCPP-UHFFFAOYSA-N 631.663 4.608 0 50 KJAA Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O 169691785 GHMLOAUJNIAWRA-NVKMDSAXSA-N 501.808 4.774 0 50 KJAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]54)[C@@H]23)ccc1O 245238604 WCTKTYHWENFIRK-IEGRFRLISA-N 574.602 4.847 0 50 KJAA C/C=C/[C@@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](CC)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C 257354892 DJZCTUVALDDONK-JYDBWUIZSA-N 866.099 4.984 0 50 KJAA O=C(N[C@H](c1ccccc1)[C@H]1C[C@@H]1c1cccc(Br)c1)C(=O)N1CCN(C(=O)c2cccc(OC(F)F)c2)CC1 2325843407 DSIZALUFDYSNAD-UODIDJSMSA-N 612.471 4.996 0 50 KJAA COC(=O)[C@]1(c2cccc(Br)c2)CCN(C(=O)[C@@H](NC(=O)Cc2ccc(Br)cc2)c2ccccc2)C1 2325846513 IROHTRBUFXSCNO-LBNVMWSVSA-N 614.334 4.955 0 50 KJAA COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1 1125229 PFVOSFYRZBWPQP-UHFFFAOYSA-N 544.629 4.899 0 50 KJAA CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 8387059 CRFSKDPHZISYHJ-UHFFFAOYSA-N 504.377 4.941 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14985812 IXKKOWYYSNNOQH-HSZRJFAPSA-N 515.653 4.526 0 50 KJAA COc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)c(Br)c3)C2=O)c1 137962755 LQOZLPOWRIIDBC-RJGXRXQPSA-N 509.356 4.517 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccc(C)cc3)C2)cc1 170618317 ZHBFJCSJDNKKTG-XMMPIXPASA-N 518.060 4.950 0 50 KJAA CCOC(=O)c1sc(N2C(=O)[C@H]3[C@@H](c4cc(Br)c(O)c(OCC)c4)N(c4ccccc4)O[C@H]3C2=O)c(C(=O)OC)c1C 229901083 AAYYNCIIYJVLAB-QZNHQXDQSA-N 659.511 4.938 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(CO)[nH]c2c1 409414851 PSJUQPKUZULEHL-OYRREBHHSA-N 643.741 4.697 0 50 KJAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(C(=O)[C@@H]3CC(=O)N(C)c4ccccc43)CC1)Oc1ccc(cc1)OCCNC2=O 1772817522 OEHJECIRSRYZQD-JGCGQSQUSA-N 722.770 4.956 0 50 KJAA C[C@](O)(C(=O)N1CCC[C@@H](CCn2cc(CC[C@H](O)Cc3ccc(F)cc3)nn2)CC1)c1ccc(F)c(Br)c1 2325830634 NMKJTGXGVDPHBX-ONPZBIKISA-N 605.524 4.782 0 50 KJAA C[C@@H]1CN(C)CCN1c1ccc(Br)cc1NC(=O)C(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 2325834676 RTOIHLWAEZDDJV-JOCHJYFZSA-N 618.576 4.634 0 50 KJAA COc1ccc(-c2n[nH]c(C(=O)N3C[C@H](C)N(Cc4cn(Cc5cn6cc(Cl)ccc6n5)nn4)[C@H](C)C3)c2Br)cc1 2325835053 CCYHHUWDOSROGH-HDICACEKSA-N 638.958 4.524 0 50 KJAA COc1ccc(C(=O)N[C@@H]2CCCN(c3c(C)cc(Br)cc3C)C2=O)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 2325835693 RIMNSIQBAUVWSR-PMAPCBKXSA-N 606.583 4.667 0 50 KJAA O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 671602 NTOCZAKDMJHDPN-HXUWFJFHSA-N 500.736 4.743 0 50 KJAA CCOC(=O)c1c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 846873 IZQLKWYWNOMODO-OAQYLSRUSA-N 502.592 4.650 0 50 KJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl)N1CCN2CCC[C@H]2C1 2753558 UMLUYGSPMDBPEQ-AWEZNQCLSA-N 528.760 4.751 0 50 KJAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 2883106 IWGRGJGQYIUMIJ-UHFFFAOYSA-N 504.059 4.952 0 50 KJAA O=C1CCCN1CCCN(Cc1cc2ccc(Cl)cc2nc1N1CCCCCC1)C(=O)[C@@H]1CCCO1 12217788 GDWIUMBNEZXCAY-VWLOTQADSA-N 513.082 4.789 0 50 KJAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(F)cc2)sc2c1CCCC2 247809961 BZEBSKPDAZNBEI-NFCJYOSASA-N 500.636 4.859 0 50 KJAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(Br)ccc4N4CCN(c5ccccn5)C[C@H]43)C2=O)cc1 248288027 HINDZKFFIZMCJN-ABYGYWHVSA-N 574.479 4.681 0 50 KJAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCC2CCC2)CCCNC(=O)c2csc1n2 1800430315 KAEVAECKFJMKLA-FIPFOOKPSA-N 636.844 4.669 0 50 KJAA Cc1cc(C)cc(OCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 2325706087 DAEVPVJUFMLSBW-YTTGMZPUSA-N 617.812 4.711 0 50 KJAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)C2 11839441 ICGJATPBGJQUAV-NRFANRHFSA-N 513.619 4.709 0 50 KJAA COc1cc(CN(C(=O)c2ccc(C)cc2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 11908858 SEKSILFZFNLJII-QHCPKHFHSA-N 507.656 4.701 0 50 KJAA CO[C@@]1(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1 77319663 SCDVHQXHQOSKCS-ZWPZRNDPSA-N 506.595 4.834 0 50 KJAA in-vitro CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 101128506 GEGUHCAGVIQCRN-RYOBIWAXSA-N 564.704 4.773 0 50 KJAA O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2cccs2)cc1 101919884 KYNZUNHTNUUTJZ-WFDFDODZSA-N 561.015 4.668 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc4c(c3)ncn4C)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252571660 YGIOEHWCAPIUJK-XJFCNFDWSA-N 613.715 4.825 0 50 KJAA COC(=O)[C@H]1[C@@H](C)[C@@H](OC)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 254044188 BZOQTGADCSFWHV-ICBHHTJPSA-N 697.778 4.612 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1194155 UEQQSMWSMVBYHL-UHFFFAOYSA-N 509.809 4.945 0 50 KJAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2)c(OC)c1 2837070 BMJYYPINDOGYNU-UHFFFAOYSA-N 547.438 4.621 0 50 KJAA CC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O 65740996 QLRPRKJUMRQTOV-IADCTJSHSA-N 513.642 4.623 0 50 KJAA in-vitro COC(=O)[C@@]1(c2cccc(Br)c2)CCN(C(=O)C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccc(Cl)cc2)C1 2325847648 MWZYDLWBLLGRLT-PMERELPUSA-N 624.919 4.864 0 50 KJAA Cc1cc(C2(c3cc(C)c(NC(=O)CN4CCOCC4)c(C)c3)CCCCC2)cc(C)c1NC(=O)CN1CCOCC1 38149501 ILBQZRWMQANTMY-UHFFFAOYSA-N 576.782 4.712 0 50 KJAA COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150380852 WXJKGOQQYUVNQW-YDXJMRNDSA-N 663.727 4.795 0 50 KJAA in-vitro COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2cc(C)cc(C)c2)cc1OC 1181831 QUQWOQDHPGOJAV-UHFFFAOYSA-N 533.444 4.917 0 50 KJAA CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 2840993 UYQVXFMAMXMMIR-NRFANRHFSA-N 502.040 4.818 0 50 KJAA O=C1c2ccccc2C(=O)N1CNc1ccc(Cc2ccc(NCN3C(=O)c4ccccc4C3=O)cc2)cc1 2895961 QOPDVQKUAKRYPJ-UHFFFAOYSA-N 516.557 4.609 0 50 KJAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(Br)c1 2921134 LYPNIBWQFLCLIA-UHFFFAOYSA-N 506.780 4.824 0 50 KJAA CCCCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCCCC)cc2)cc1 13304311 WNLDZGKLZBSFFZ-UHFFFAOYSA-N 506.617 4.744 0 50 KJAA CCCCC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 15777229 VJTACTJGLJILRG-LBPRGKRZSA-N 508.640 4.580 0 50 KJAA CCc1nnc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2-c2ccccc2)s1 59620600 MCMUSIMGVPOIQO-UHFFFAOYSA-N 517.434 4.547 0 50 KJAA CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C 72110942 QLKAFHZJICDACE-UHFFFAOYSA-N 516.524 4.966 0 50 KJAA in-vitro COc1cccc(-n2c(S)nc(=O)c([C@@H](c3ccc(OC)c(CN4CCCC4)c3)c3c(O)nc(S)n(-c4cccc(OC)c4)c3=O)c2O)c1 150457490 ISHXYZUZQDWQER-MHZLTWQESA-N 701.827 4.569 0 50 KJAA O=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1 245227338 CXRQGUKYOXPLBJ-ZWHOXNFJSA-N 682.689 4.512 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOc1ccccc1OC 252527815 DKRUMBWSXBQJNG-WOOLHHSCSA-N 647.769 4.893 0 50 KJAA COc1ncc(N(C(=O)c2cc(Cl)c(F)cc2N)[C@@H](C(=O)NC2(C)CC2)[C@@H]2C[C@H]2C2CC2)cc1C 2325822997 AUDRCGLYZNWQFQ-GSHUGGBRSA-N 501.002 4.504 0 50 KJAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1)c1ccccc1 1147042 BTJWZMMYJUODSM-UHFFFAOYSA-N 527.646 4.878 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2992557 PXVLAAWHEHUHOH-HZHYMEEXSA-N 530.671 4.682 0 50 KJAA O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 12375222 BHJLXMGVZGASSY-VQIMIIECSA-N 502.493 4.565 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(OC)c(O)c3)cnc2n1CCCc1ccccc1 102401816 ZITHPXVLCSEBOA-JOCHJYFZSA-N 558.635 4.757 0 50 KJAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NC3CCN(C(C)C)CC3)cc12 102404882 FYSSNLXGUCGOJN-UHFFFAOYSA-N 560.699 4.807 0 50 KJAA Cc1ccccc1-c1nn(-c2ccccc2)cc1[C@@H]1CC(c2cccs2)=NN1C(=O)CN1CCOCC1 328596924 BNRUCVFGGFMZIF-SANMLTNESA-N 511.651 4.919 0 50 KJAA CC(C)Cc1cc(C(=O)N2CCN([C@@H]3CCCN(C(=O)C4CC(c5ccc(OC(F)(F)F)cc5)C4)C3)C(=O)C2)ccc1N 2325845523 JWVATPDQBSJRFR-QDQFNNJSSA-N 600.682 4.835 0 50 KJAA COC(=O)c1c(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4OC)c(C)c3c2=O)sc2c1CC[C@H](C)C2 2550117 JGXVLACUFCEOEX-AWEZNQCLSA-N 580.688 4.639 0 50 KJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 2841046 WZQYRUQUVMUVKR-ZDUSSCGKSA-N 508.431 4.835 0 50 KJAA COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)/C(O)=N/S(=O)(=O)N(C)CCOCCN(C)C1=O 84726167 UOBYJVFBFSLCTQ-UHFFFAOYSA-N 606.745 4.731 0 50 KJAA investigational O=S(=O)(c1cccc2ccccc12)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 102157291 FNFHXZUKKHNACD-UHFFFAOYSA-N 556.732 4.785 0 50 KJAA COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 150440663 IDQVMULGRNMABD-RUZDIDTESA-N 647.530 4.698 0 50 KJAA Cc1ccc(-c2cc(C(=O)NCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c3cnn(C(C)C)c3n2)s1 1875352024 QJSSBCPDMDIBLF-UHFFFAOYSA-N 537.089 4.781 0 50 KJAA COC(=O)[C@@H]1C[C@@H](n2cc([C@H](O)c3ccc(Cl)cc3)nn2)CN1C(=O)c1cc(-c2ccc(C)cc2C)nc2onc(C)c12 2325836127 DIEKPXAKRALCQC-UADAULAISA-N 601.063 4.770 0 50 KJAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 3053030 WQGIYHSWVKLFGZ-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C5C6CC7CC(C6)CC5C7)CC4)c3n2)cc1 8454550 NBFXLNKWDSGANU-UHFFFAOYSA-N 521.612 4.925 0 50 KJAA Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc32)c1 8598019 HULZMOUXTWVJES-UHFFFAOYSA-N 566.683 4.654 0 50 KJAA Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)[C@@H]3O)c2n1 100008388 SYPCZZWUNIHLBU-COROXYKFSA-N 551.647 4.712 0 50 KJAA CCOc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)c(Br)c4)[C@H]3C2=O)c1 245311067 LZOAYYBRTWSPBI-WXFUMESZSA-N 523.383 4.908 0 50 KJAA CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O 473151524 PSPXJPWGVFNGQI-UHFFFAOYSA-N 655.155 4.629 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(CN4CCCC4)o3)C[C@@H]1NC(=O)CC2 952857777 XQWBYRMYHMODGB-RRPNLBNLSA-N 559.663 4.539 0 50 KJAA O=C(NCc1nc(-c2cccc(Br)c2)no1)c1cnc(Nc2ccccc2)nc1C(F)(F)F 1875352216 XMTNZQNXTIOGDG-UHFFFAOYSA-N 519.281 4.982 0 50 KJAA COc1ccc(Cn2ncc3cc(-c4nc(Cc5cc(Cl)c6c(c5)OCO6)no4)cnc32)c(OC)c1 1875352278 ZQEAXFQMGUEIOM-UHFFFAOYSA-N 505.918 4.520 0 50 KJAA CC(C)(C)OC(=O)N1CC(C(=O)NCCc2c[nH]c3ccc(Br)cc23)(n2cc(-c3c(F)cccc3F)nn2)C1 2325831230 BVLLAYSSLLBFSJ-UHFFFAOYSA-N 601.452 4.772 0 50 KJAA COc1ccc(C(=O)N2CCN(c3ccc(F)cc3F)CC[C@H]2C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 2325833187 BUYFDNPHVQEGKH-OAQYLSRUSA-N 619.134 4.879 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 2883665 IUOPCAQPTQXRQU-UHFFFAOYSA-N 537.667 4.616 0 50 KJAA COC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)OCC1c2ccccc2-c2ccccc21 150655408 GLAHUWPDLZEUTO-LJAQVGFWSA-N 662.809 4.989 0 50 KJAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)c(O)c(OC)c3)[C@H]2C1=O 245309098 AXXPWHSQASXYEH-CQOQZXRMSA-N 539.382 4.613 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCCc3cnc[nH]3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848442933 PFGFXEGMJYLQOU-NBGIEHNGSA-N 603.672 4.912 0 50 KJAA CC[C@@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C 2332900290 IXXFZUPTQVDPPK-VHFZZMHPSA-N 845.023 4.604 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1cn3cc(Cl)ccc3n1)CC(=O)N[C@H]2C(C)C 2356137203 SACARSAOCSNSRD-VZQQDINASA-N 703.225 4.542 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)c1ccc(Br)cc1 728787 ISHZECANLWGMSZ-UHFFFAOYSA-N 526.474 4.609 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 1179054 NAPSNPYZEFXEOH-UHFFFAOYSA-N 503.418 4.990 0 50 KJAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3c[nH]nc3-c3ccccc3)c2=O)=N1 8441836 TZQIUYSJJGQUIX-HTCWZNLXSA-N 552.059 4.917 0 50 KJAA COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2cc(OC)c(OC)c(OC)c2)cc1 150345982 MSZDSIGZTUWAFI-JGCGQSQUSA-N 639.665 4.603 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 150439300 ZNENVFOCSWBXAM-YNMQQHPQSA-N 696.563 4.999 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccc(OC)cc3)C2)c1 170618176 ZYIMCVQCQWWBPK-XMMPIXPASA-N 534.059 4.650 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3nc(C)cs3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 206245837 PSBGOKOGYHNSKC-QFQXNSOFSA-N 580.707 4.703 0 50 KJAA COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 253700505 XDHNQDDQEHDUTM-ZGOPVUMHSA-N 622.840 4.693 0 50 KJAA biogenic,in-vivo Cc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 672520 JLAHPFZMTNSUEM-CABCVRRESA-N 531.764 4.931 0 50 KJAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1245557 NDMXCUITNIKWRA-UHFFFAOYSA-N 523.416 4.781 0 50 KJAA CCOC(=O)c1c(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2 1422492 OFSZOBQFQWGLIV-JOCHJYFZSA-N 542.654 4.697 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2189861 KUXINJBPXBSCPH-LRUGRNCASA-N 594.645 4.918 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)CSC)cnc2n1CCCc1ccccc1 14754562 SOQHEEJMWFYBPS-QUCCMNQESA-N 510.660 4.594 0 50 KJAA COc1ccc([C@H](CC(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c2ccc3cccnc3c2O)cc1 1776111191 FSLDMQYEVSTZDC-QHCPKHFHSA-N 540.576 4.855 0 50 KJAA O=C(N[C@H](c1ccccc1)c1cccc(Cl)c1Cl)[C@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2 1875347251 SBWNORKWGCPEPD-YMVVMYQSSA-N 509.433 4.963 0 50 KJAA COc1ccc(C(=O)N[C@@H]2CCCN(c3c(C)cc(Br)cc3C)C2=O)cc1S(=O)(=O)N(C)Cc1ccccc1 2325835684 RFCNUZYYHARSGF-XMMPIXPASA-N 614.562 4.821 0 50 KJAA O=C(Nc1ccc(CNC(=O)c2ccc(Br)cc2)cc1)C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1=O 2325847457 IWEBGSZVQOFSFJ-JOCHJYFZSA-N 618.315 4.936 0 50 KJAA O=C1COc2cc(C(=O)N3CCCCN(C(=O)COc4ccc(F)cc4)CCOc4cccc(c4)-c4nccn4CCC3)ccc2N1 2356136217 KUPZBFZICYSZNP-UHFFFAOYSA-N 641.700 4.633 0 50 KJAA CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C(=O)OCC)c1C 1811331 PPGLKHPXSRGQEJ-UHFFFAOYSA-N 512.613 4.645 0 50 KJAA COC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(OC)cc2)CCCC4)cc1 2226082 ZVHCHLVIMOPJJX-UHFFFAOYSA-N 535.647 4.852 0 50 KJAA CCOC(=O)c1sc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)c(C(N)=O)c1C 2875759 CFFBSZMMAWYURV-UHFFFAOYSA-N 539.973 4.644 0 50 KJAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)Nc1ccc2ccccc2c1 100656355 MIYHULQEZFNUGE-OCBJUFRSSA-N 632.758 5.000 0 50 KJAA CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C 242548415 LJVAJPDWBABPEJ-OSBNIQQUSA-N 812.018 4.929 0 50 KJAA C[C@@H](c1ccccc1Br)n1cc([C@H]2COCCN2C(=O)c2nn(-c3ccc(F)cc3)cc2Br)nn1 2325836849 XDIGJAPSCNMZCJ-OYHNWAKOSA-N 604.278 4.951 0 50 KJAA COC(=O)[C@H]1c2cc(Br)ccc2CCN1C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 2325845765 QKHJJYQGZDGDKT-RUZDIDTESA-N 603.922 4.762 0 50 KJAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4cccc5ccccc45)CC3)cc21 1143204 HUYBAIPVPMSTIX-UHFFFAOYSA-N 504.587 4.531 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 100534135 VPTPLWQPNSWDIZ-FCVOFCDTSA-N 619.095 4.768 0 50 KJAA Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1C[C@H](C)N(Cc2cn(-c3ccc(CO)c(F)c3)nn2)[C@H](C)C1 2325846238 BKUAEUYAYNCMES-HDICACEKSA-N 600.526 4.672 0 50 KJAA C[C@@H](c1nccs1)N(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)C1 11909079 KUBXJEOZICOLFJ-AZUAARDMSA-N 520.630 4.557 0 50 KJAA COc1cc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)ccc1OCc1ccccc1 100858394 LUTGJOBJGVOAMD-HYARGMPZSA-N 520.408 4.716 0 50 KJAA CC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 226845881 QKVFMUSRIBHIJA-DFBDWLKHSA-N 540.623 4.920 0 50 KJAA CCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239173821 OSYIGRZIESSSNH-YRMVJGCMSA-N 519.439 4.614 0 50 KJAA O=C1NCCCN(C(=O)c2ccc3ccccc3n2)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cc4ccccc4o3)C[C@H]12 1875242239 OWSSUGGDLCJWOB-IZLXSDGUSA-N 588.664 4.878 0 50 KJAA C[C@H](Sc1nc(CC(=O)Nc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)cs1)C(N)=O 2325851675 GHYIMWDIYQGHLR-ZDUSSCGKSA-N 519.574 4.707 0 50 KJAA COc1cc(CN(C(=O)c2cccc(Cl)c2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 14889547 TYFSDJFWIXPGPR-DEOSSOPVSA-N 508.018 4.676 0 50 KJAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 15318868 BHJLXMGVZGASSY-APWZRJJASA-N 502.493 4.565 0 50 KJAA CCCc1c(OCCCCOc2ccc(C(=O)C[C@@H](SCC(=O)O)C(=O)O)cc2)ccc(C(C)=O)c1O 101041863 TVFVNPJUYVADBG-XMMPIXPASA-N 532.611 4.629 0 50 KJAA O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnn2C2CNC2)cc1F 101788058 XGPDJOZWOGPDLD-UHFFFAOYSA-N 574.969 4.950 0 50 KJAA in-vitro Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCN(C(=O)COc3cccc(C)c3)CC2)cc1 1857800149 WOWRPYXSACGZKV-UHFFFAOYSA-N 537.663 4.580 0 50 KJAA COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)c1cccc(Cl)c1O 1875331941 GJQXHXAHCJQOOJ-UHFFFAOYSA-N 511.781 4.870 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1c(-c3ccccc3)ccnc1C)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2 2100532995 SKMSFZZYWVOILJ-MGBGTMOVSA-N 638.769 4.501 0 50 KJAA COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 2325707082 UDQQUVQJQXFXAE-OUKQBFOZSA-N 667.850 4.544 0 50 KJAA Nc1cc2c(cc1F)OCC(=O)N2Cc1cn(Cc2ccccc2C(=O)N2CCC[C@@H]2c2cc(F)cc(Br)c2)nn1 2325830191 BIMCFKRAUHBPHX-RUZDIDTESA-N 623.458 4.852 0 50 KJAA Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NC1CCN(Cc2cn(-c3ccc(Br)c(Cl)c3)nn2)CC1 2325830385 HPFDGAUHXXUEIP-UHFFFAOYSA-N 600.924 4.948 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCC[C@@H]3c3cc(Br)ccc3Cl)CC2)c(C)c1C 2325834098 AOZHXZMXXPKTAJ-XMMPIXPASA-N 611.002 4.841 0 50 KJAA C[C@H](C(=O)N1CC(n2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)C1)N1C(=O)c2ccc(Br)cc2C1=O 2325835818 VQELBNRTKTYZAU-LJQANCHMSA-N 609.484 4.779 0 50 KJAA Cc1ccc(N2C[C@H](C(=O)N3CC[C@@H](c4cn(Cc5cc(C(F)(F)F)cc(S(C)(=O)=O)c5)nn4)C[C@H]3C)CCC2=O)cc1C 2325836189 FZMRARQTVFXJPA-GMKZXUHWSA-N 631.721 4.903 0 50 KJAA CN(Cc1ccccc1Br)c1nnc(-c2cnn(C)c2)n1CCc1ccc(OCC(F)(F)F)nc1 2325843013 QEESZPHVYQSHKG-UHFFFAOYSA-N 550.383 4.656 0 50 KJAA C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3cc(F)ccc3F)ccc2Cl)C[C@@H](C)O1 2325846625 LKIJZNDXLQNONO-GGUMNFRJSA-N 614.111 4.850 0 50 KJAA CCOC(=O)c1sc(N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 2058162 WDBPGCMDEZJEKT-IBGZPJMESA-N 507.823 4.948 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(SC)cc1 2532987 ZJRYOULSRQLONL-ZDQFFALBSA-N 500.645 4.673 0 50 KJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 2855471 ODFCOHUVKWBHNI-UHFFFAOYSA-N 554.543 4.574 0 50 KJAA COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)c3cncs3)cc2c(OC)c1OC 14988467 GNKIXCCQTPFZTP-UHFFFAOYSA-N 524.618 4.807 0 50 KJAA CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 49733892 XOCXXEYUGYTCNG-AOIHNFKZSA-N 586.766 4.531 0 50 KJAA in-vitro COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2cc(OC)c(OC)c(OC)c2)cc1 150345980 MSZDSIGZTUWAFI-YTTGMZPUSA-N 639.665 4.603 0 50 KJAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 245231730 JRKPKOCHWCHIKT-OQVKNVBVSA-N 646.321 4.952 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cccc(C)c3C)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952856223 BKPBIXZCPMRPBX-AJQTZOPKSA-N 643.781 4.832 0 50 KJAA CC(C)[C@H](OC(=O)c1cc2ccc(Br)cc2c(=O)o1)C(=O)N1CCSc2ccccc21 1875345693 GIKVLBTYKYUWMM-FQEVSTJZSA-N 502.386 4.876 0 50 KJAA O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(COc2ccccc2Br)o1 17337752 OFIAUYKFZZZFNN-UHFFFAOYSA-N 525.403 4.555 0 50 KJAA CCCSc1ccccc1N1CCN(CCCCNC(=O)n2c(=O)[nH]c3ccc(Cl)cc32)CC1 96027675 HUYPMHFXMKRVRU-UHFFFAOYSA-N 502.084 4.645 0 50 KJAA CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN([C@H](C)c4ccnc5ncccc45)C3)C(=O)O[C@]12C 98052587 FATPJRUUPNLGGR-IPOVFCFTSA-N 824.029 4.579 0 50 KJAA in-vitro CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OCC)[C@@H](C)C1 222253420 RFBOVATXMAWEGH-NRFANRHFSA-N 552.759 4.815 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(c4nn5cc(-c6ccc(F)cc6)nc5s4)CC3)c2)c(=O)n(-c2ccccc2)n1C 2325844461 IIBPGDGWLHHAPU-UHFFFAOYSA-N 721.240 4.836 0 50 KJAA Cc1ccc(N2CCN(C(=O)C3CCN(c4cccc5c4C(=O)N([C@@H](C)c4nccs4)C5=O)CC3)CC2)c(C)c1 102641555 JGQRVWBOMDZDHF-QFIPXVFZSA-N 557.720 4.682 0 50 KJAA COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253410349 NFNYIYXAFHVFCS-QCBOHVIISA-N 721.756 4.954 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4nc[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586566 VVLGRXQGVUVLMV-OZXSUGGESA-N 631.755 4.912 0 50 KJAA biogenic COc1ccc(-c2oc3c(=O)cc4c(cc3c2CC(=O)NCC(OC)OC)-c2c(cc(OC)c(OC)c2OC)CC[C@@H]4NC(C)=O)cc1 1857526794 YLYVTGFUDFQTNT-MHZLTWQESA-N 660.720 4.562 0 50 KJAA C[C@@H](c1c(F)cc(F)cc1F)n1cc(C(C)(C)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)nn1 2325829365 HWSXRYIMNGYBHB-IBGZPJMESA-N 608.665 4.927 0 50 KJAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2ccc(OC)cc2OC)c1C 59835561 JUMJKWTYTPEGJY-UHFFFAOYSA-N 558.609 4.781 0 50 KJAA CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C 95627834 IXXFZUPTQVDPPK-ZAWHAJPISA-N 845.023 4.604 0 50 KJAA investigational COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNS(=O)(=O)c1ccccc1C(F)(F)F 101480165 AHHWUPIVWCPPQW-UHFFFAOYSA-N 563.642 4.702 0 50 KJAA COc1cc([C@H](O)[C@H]2CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]([C@@H]3CO[C@H]([C@H](O)c4ccc(O)c(OC)c4)CO[C@@H]3c3cc(OC)c(O)c(OC)c3)CO2)ccc1O 150352471 LXZQSRKEZKPRBC-JJXBRTMRSA-N 810.846 4.873 0 50 KJAA biogenic CCOC(=O)[C@@]1(Br)[C@H](c2ccccc2)[C@@](Br)(C(=O)OCC)[C@](C)(Br)N[C@@]1(C)Br 245254851 CPKBQOWOKDFJPW-PYJZQUQOSA-N 649.012 4.989 0 50 KJAA COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586064 PLSFLPXBIJOHMP-QHCPKHFHSA-N 545.588 4.876 0 50 KJAA biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc(OC)c(OC)c(OC)c2)cc1OC 263586406 UDGLPHBBKNAMLU-INIZCTEOSA-N 534.517 4.650 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc4nc(CO)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 409413948 HDMRMQAQSZTYMH-RBJSKKJNSA-N 643.741 4.697 0 50 KJAA O=C1NCCCCN(Cc2cc(CN3CCCCC3)cs2)CCCN(C(=O)c2ccccc2)[C@H]2C[C@@H]1N(C(=O)c1ccn(C(F)F)n1)C2 1704321959 FOGJXNRHKLCIBS-IZEXYCQBSA-N 681.854 4.853 0 50 KJAA CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O 1857784205 PGIRCXWAANHKJP-JBRSBNLGSA-N 506.599 4.968 0 50 KJAA O=C1N[C@@H]2CCCCC23CCN(CC3)C(=O)[C@@]2(CC=CCN(c3ccc(Cl)cc3)S(=O)(=O)c3cccc1c3)CCNC2 2325894106 ZLWVBRFZGAQSHN-NSJVFKKDSA-N 611.208 4.756 0 50 KJAA CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@@H](CN1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1 98052706 QDUMEBKFKOODFN-SANMLTNESA-N 581.500 4.780 0 50 KJAA in-vitro COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1cc(C)ccc1C 100738095 ZKZXZNOVFUSHQM-UHFFFAOYSA-N 559.663 4.770 0 50 KJAA CSc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)CCn3nc(C)cc3C)c(N3CCOCC3)nc2c1 102052165 RQMGOSXXGIFHBN-UHFFFAOYSA-N 573.719 4.954 0 50 KJAA COc1ccccc1NC(=O)CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 106641387 WKDTWCUZIAMMFC-LBNVMWSVSA-N 531.676 4.661 0 50 KJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N4[C@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@H]5[C@@H](c5cccs5)N4[C@H]3C2=O)cc1 239412322 SOEGIFSLPAGFKR-BQXGFVACSA-N 594.718 4.871 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)NCCc2cnc[nH]2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443298 DWBBHGQODHDOPK-FTDQSSOUSA-N 620.058 4.639 0 50 KJAA O=C(COc1ccc2oc3ccccc3c2c1)N1CCN(CCCc2nc(-c3cccs3)no2)CC1 1875256285 APOLIBHVAHKKLO-UHFFFAOYSA-N 502.596 4.853 0 50 KJAA Cc1cc(F)ccc1N1CCC[C@H](NC(=O)c2ccc(Br)c(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)C1=O 2325832966 WEHTXIOJJZIQDT-MBSDFSHPSA-N 600.510 4.962 0 50 KJAA COc1ccc([C@@H]2[C@H](C(=O)NCCNC(=O)c3cc(Br)c(Br)n3C)CCC(=O)N2c2ccc(OC)cc2)cc1 2325834300 HFMXMHBIYSTKDV-PXDATVDWSA-N 662.379 4.598 0 50 KJAA CSC[C@H](C)C(=O)N1CCN(Cc2cn(-c3cc(C)ccc3C(=O)N3CCC(c4cc(F)c(F)c(F)c4)CC3)nn2)CC1 2325835128 FGNNPAZLBCRDET-NRFANRHFSA-N 614.738 4.656 0 50 KJAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1I)C(Cl)(Cl)Cl 3137465 RCFCGOXVDGPVFD-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2[C@@H]1c1ccccc1 8454487 GFGARGOHIOHQOF-YDEDFUHSSA-N 612.601 4.942 0 50 KJAA Cc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc(CSc4nc5cnccc5[nH]4)cc3)CC2)c1 9847969 WZUQDPRRGAUULG-UHFFFAOYSA-N 514.699 4.809 0 50 KJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3c(F)cccc3F)cc12 14746323 GMHDFYUIDBXIMK-NVXWUHKLSA-N 500.546 4.877 0 50 KJAA CC[C@@H](C)C(=O)N1c2ccc(OC)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 150358478 ZWKFAPJCAPZURQ-CQSZACIVSA-N 663.792 4.658 0 50 KJAA COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226889272 BVYWYZXWCUQGJJ-UPRLRBBYSA-N 510.546 4.917 0 50 KJAA COc1ccc(NC(=O)[C@H](CC(C)C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1-c1nnn[nH]1 263586888 ZHYZUISNMDXXQH-BDYUSTAISA-N 671.755 4.517 0 50 KJAA biogenic COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CN=c2ccc(N3CCC(N(C)C)CC3)c[nH]2)c1 1875317610 FOLHEYBVTXVVIN-UHFFFAOYSA-N 512.658 4.516 0 50 KJAA Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)N[C@@H]1CCN(c2cc(Br)cc(C(=O)OC(C)(C)C)c2)C1=O 2325833147 APGMWVGFUSZXGZ-HSZRJFAPSA-N 603.464 4.949 0 50 KJAA Cc1nnc(SCC(=O)Nc2ccc(C(=O)c3ccc(NC(=O)CSc4nnc(C)s4)cc3)cc2)s1 2863334 QILXQZZRLNYBQJ-UHFFFAOYSA-N 556.720 4.699 0 50 KJAA OC(c1c(Br)cncc1Br)c1c(Br)cncc1Br 4541909 GAELNYIRQULGGV-UHFFFAOYSA-N 501.798 4.608 0 50 KJAA O=C(CN1C[C@@H](c2ccccc2)CC1=O)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 12243072 OGWRGCCREYKTCS-QFIPXVFZSA-N 521.662 4.711 0 50 KJAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 19892084 JXPMQQGLBBXRMZ-RRPNLBNLSA-N 502.611 4.798 0 50 KJAA C[C@H](c1ccco1)N(C)C(=O)COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1 55119020 WYOQOXRXNHSXRZ-HSZRJFAPSA-N 511.626 4.657 0 50 KJAA COc1cc2ccc1OCCCN(C(=O)c1cc[nH]c1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C 1775979348 LETACMSSOJOZJZ-NDEPHWFRSA-N 638.725 4.517 0 50 KJAA O=C(O)c1ccc(NS(=O)(=O)c2ccc(Sc3ccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc3)cc2)cc1 2836060 CDLPMSWDQPOISE-UHFFFAOYSA-N 584.653 4.836 0 50 KJAA O=C(c1c(O)cc(O)cc1O)[C@H](c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1 72320533 KLKLIUIRQAMTAJ-AREMUKBSSA-N 542.496 4.531 0 50 KJAA biogenic,in-vitro CCOc1ccc(C[C@H](C)CN=c2ccc(C(=O)N3CCC(n4cc(Br)cn4)CC3)c[nH]2)cc1 1875361235 UOFIEDUWYDFJML-IBGZPJMESA-N 526.479 4.629 0 50 KJAA C[C@](O)(C(=O)N1CCC[C@H](CCn2cc(CC[C@@H](O)Cc3ccc(F)cc3)nn2)CC1)c1ccc(F)c(Br)c1 2325830636 NMKJTGXGVDPHBX-WYGIABMMSA-N 605.524 4.782 0 50 KJAA C[C@H]1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2OC(F)F)C[C@@H](C)N1Cc1cn([C@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836575 PQMKLGKKJJOXAW-XITLMBMTSA-N 643.533 4.845 0 50 KJAA C[C@H]1CCCN2C(=O)c3cc(ccc3Cl)S(=O)(=O)N(c3ccc(Cl)cc3)CC=CCC3(CCNCC3)C(=O)NC[C@@H]12 2325894092 XJRMWYMGNYOJNF-IDISGSTGSA-N 619.615 4.875 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(Cl)cc1 1144033 SGMXLHPNUWGSHR-UHFFFAOYSA-N 504.992 4.590 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2cc(Cl)ccc2OC)cc1OC 1187102 QYBOTHBCYRTUDD-UHFFFAOYSA-N 504.992 4.508 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)cc3Cl)n2Cc2ccccc2)sc(C)c1C 2743649 VPBPQGUCYNQSHZ-UHFFFAOYSA-N 545.090 4.966 0 50 KJAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(Oc4cccc(CN(C)Cc5ccon5)c4)CC3)cc2)n1 14952737 GASHNTANPWHLPC-UHFFFAOYSA-N 513.642 4.852 0 50 KJAA Cn1cnnc1C1CCN(Cc2cc(-c3ccccc3)ccc2OCC(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 102312214 HTPXAWXABONXAW-BUALBWRZSA-N 511.670 4.569 0 50 KJAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(Br)cc5Cl)o4)[C@@H]3SC2)s1 150385928 YHGANNMAJUUPJI-UWJYYQICSA-N 657.977 4.579 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c(=O)cc1[C@@H](NC(C)=O)CC2 263584878 BTEWVFFQWJXYEC-WSOBSPQKSA-N 666.885 4.777 0 50 KJAA biogenic COc1ccc([C@@H]2SC[C@H](NC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2C(=O)O)c(OC)c1 1350724234 VCOTXNPPUPDBKS-JFWNTQIASA-N 576.671 4.605 0 50 KJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc(CS(=O)(=O)c2ccc(Br)cc2)s1 1857799729 XCGYSLQXYKGEQO-BXUZGUMPSA-N 525.277 4.804 0 50 KJAA COc1ccc(C)cc1[C@]1(C)NC(=O)N(CC(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1=O 1875346655 KMSUQYGFBYAHAM-MHZLTWQESA-N 526.420 4.983 0 50 KJAA COC1(OC)CC2(CN(C(=O)c3cc(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)ccc3Cl)[C@@H]2c2ccccc2)C1 2325845406 GPVFKJQWJOJHHX-GDLZYMKVSA-N 651.185 4.929 0 50 KJAA COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 2887279 YKHFJBARPHMSFP-UHFFFAOYSA-N 550.464 4.512 0 50 KJAA CC(=O)Nc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5ccc(NC(C)=O)cc5)cc4C3=O)cc2)cc1 8435503 PNAQXKAPVFGEQQ-UHFFFAOYSA-N 575.581 4.909 0 50 KJAA COc1ccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)c(OC)c1 14535760 XMBKGHVVAMJPNV-UHFFFAOYSA-N 509.628 4.789 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 150346778 VIJWRPYEHMVXEY-RISWYLRJSA-N 637.508 4.616 0 50 KJAA CCOc1ccccc1N1C(=O)[C@@H]2C3C=CC(c4ccccc4)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31 245232586 YHXQNOBAAZOIFD-GSZPLPQPSA-N 562.622 4.533 0 50 KJAA CCOC(=O)[C@H](Cc1cc(Cl)cc(Cl)c1)NC(=O)C1CCN(C(=O)c2cc(Cl)ccc2OC)CC1 1875347908 YOTXRYPGXVQYMR-NRFANRHFSA-N 541.859 4.798 0 50 KJAA Cc1cc(N2C[C@H](C(=O)N3CC[C@H](c4cn(Cc5cc(-c6ccccc6)n[nH]5)nn4)C[C@@H]3C)CC2=O)ccc1Br 2325832117 ZGLBAZZEAAJQLU-ACIOBRDBSA-N 602.537 4.935 0 50 KJAA COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(cc(-c3cccnc3)cc2OCC[C@@H]2CCCN2C)C1 2356096815 IDVHCFDOWSRFNJ-DEOSSOPVSA-N 558.100 4.857 0 50 KJAA O=C(O)c1ccc(S(=O)(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccc(C(=O)O)c3)C4=O)cc2)cc1 2949642 LUTLVLLCJXDECO-UHFFFAOYSA-N 543.509 4.509 0 50 KJAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(I)cc1)C(Cl)(Cl)Cl 3051952 IMEDFVMATLNGRE-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100838311 GXQRBLJEOOFAKB-WCDDXEHASA-N 613.475 4.909 0 50 KJAA CC(=O)c1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(Cc2cccc(-n4cccn4)c2)CCCN3C(=O)c2ccccc2)s1 1704321875 HFUZMRZJDWGACG-CONSDPRKSA-N 652.821 4.664 0 50 KJAA Cc1cc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)no1 1775983479 MAUZPLUEWMQBPM-ZEQRLZLVSA-N 677.853 4.869 0 50 KJAA CC(C)(C)OC(=O)N1CCC(n2nnc(C(=O)N3Cc4ccccc4C[C@@H]3C(=O)NCCc3ccc(F)cc3)c2C(F)F)CC1 1875340282 UJUBXPQEGJJMLW-RUZDIDTESA-N 626.680 4.853 0 50 KJAA COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 1088876 PKARSCMFIWEPDE-UHFFFAOYSA-N 524.396 4.666 0 50 KJAA COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 3051446 AVNFQZQFVKHCBC-INIZCTEOSA-N 539.666 4.648 0 50 KJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(OC)c(OC)c3)cnc2n1CC(C)C 14742882 CLHNHBPBFCREJE-UHFFFAOYSA-N 506.559 4.954 0 50 KJAA CCN1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2Cl)CC1 16319645 NUQVFEAQAPIELM-UHFFFAOYSA-N 504.199 4.992 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)[C@@H]2OC(=O)c1ccccc1 17654726 UFCGDBKFOKKVAC-HYSLPFRTSA-N 536.577 4.958 0 50 KJAA biogenic,in-vitro CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 59587870 PVPXMIXSDQDNEF-QFIPXVFZSA-N 544.077 4.904 0 50 KJAA COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C(=O)Nc2ccc(OC)cc2)c2cc(OC)c(OC)c(OC)c2)cc1 150345892 CHNFVDVRGKLOJY-JGCGQSQUSA-N 653.688 4.668 0 50 KJAA COc1cc([C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471527 UUGBMEKSILGJNT-QGZVFWFLSA-N 523.460 4.739 0 50 KJAA COc1ccc2[nH]cc(CCn3c(=O)nc(O)c4ccc(-c5cc6c(C)c(C)c(=O)oc6c(C)c5O)nc43)c2c1 1857526604 OKIYMKYMGGTVQD-UHFFFAOYSA-N 538.560 4.634 0 50 KJAA COc1ccc([C@@H](NCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1Br 2325860359 DYAYIGMVXYCTLU-SANMLTNESA-N 535.442 4.573 0 50 KJAA CCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1-c1cccnc1 2393718 JJTZJAVNFGYODC-UHFFFAOYSA-N 511.243 4.924 0 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COC(=O)[C@H](Cc1cc(Br)cc(Br)c1)NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 2325838606 UOZXTCCYXCJEHE-MWTRTKDXSA-N 636.362 4.866 0 50 KJAA C[C@@H]1CC[C@H](C(=O)N2CCO[C@H](Cc3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)C2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 2325846001 WYWGCVDPHATINR-FGNZISQHSA-N 616.933 4.849 0 50 KJAA O=C(N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1ccccc1 825896 BTXADSCKJPDGQJ-CQSZACIVSA-N 528.630 4.704 0 50 KJAA COc1ccc(CCNC(=O)[C@H](C)Sc2nnc(Nc3ccccc3)n2-c2ccccc2)cc1OC 1063724 NNBUZYJCTIHHQY-IBGZPJMESA-N 503.628 4.868 0 50 KJAA Cc1ccc(Cc2nnc(NC(=O)C[C@@H](CN(C)S(=O)(=O)c3ccccc3)c3ccccc3)s2)cc1 12447727 DYAUDXDLKYLYGS-QHCPKHFHSA-N 520.680 4.870 0 50 KJAA Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@H]3CCS(=O)(=O)C3)CC[C@H](C)C4)c(C)c2cc1C 16293628 KJLWNWUGVFVTDI-GUYCJALGSA-N 514.669 4.714 0 50 KJAA COCc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1Cc1cccc2ccccc12 55107607 DLWZCCCWFDQGJP-GDLZYMKVSA-N 535.688 4.820 0 50 KJAA CC1(C)C[C@H](N2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC(O)(c6ccc(Cl)cc6)CC5)C4)c3C2=O)CCO1 101024930 VCSQHVFZFYNVCP-XUZZJYLKSA-N 580.125 4.620 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 101124218 HVLWAZLQDZHWJU-SVXDAGRPSA-N 590.705 4.968 0 50 KJAA c1ccc([Si]2([Si]3(c4ccccc4)c4ccccc4Oc4ccccc43)c3ccccc3Oc3ccccc32)cc1 169817393 IFVGBUFTDUGTPT-UHFFFAOYSA-N 546.774 4.617 0 50 KJAA O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)NC1CCCC1 199288702 PMBDMOXOSBWDPA-RBJSKKJNSA-N 543.678 4.952 0 50 KJAA CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 245313016 YWZHRYBPRQRKJJ-ZPBGSLHZSA-N 526.596 4.530 0 50 KJAA CCOC(=O)N[C@@H](C(=O)c1ccc(C)cc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 1857800885 ZRJJBBIJOXOYOY-BKMJKUGQSA-N 545.057 4.853 0 50 KJAA O=C(CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NC3CCCCC3)C(=O)N12)Nc1cccc(Cl)c1 8594856 RCYPGMQGBKWKDQ-JOCHJYFZSA-N 538.073 4.900 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 100837867 UHTSWLYKIFEVEV-NTWBUQQASA-N 534.678 4.764 0 50 KJAA CCc1nccn1CCC(=O)N1CCC2(CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(c(OC)c1)Oc1ccc(cc1OC)CNC2=O 1772701097 IJTJJTOUBHCJKP-UHFFFAOYSA-N 697.789 4.524 0 50 KJAA CN(C(=O)NCc1cc(S(N)(=O)=O)ccc1F)C(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1 2325845416 HBIKWQPISORRQP-UHFFFAOYSA-N 613.347 4.994 0 50 KJAA COC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O 1151394 LLTSTOZGYGVFTG-DEOSSOPVSA-N 546.023 4.641 0 50 KJAA CCOC(=O)c1c(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2 1422493 OFSZOBQFQWGLIV-QFIPXVFZSA-N 542.654 4.697 0 50 KJAA Cn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cc(Br)ccc1O 2890563 ISMGYTCFSNZUFR-UHFFFAOYSA-N 502.419 4.805 0 50 KJAA CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1cccc(Cl)c1 2956984 LNNDSUMUUFVXJL-UHFFFAOYSA-N 510.059 4.960 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 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CC1(C)Cc2c(sc3c2c(=O)n(CCc2ccccc2)c2nnc(SCC(=O)NCc4ccccc4)n32)CO1 1131703 WXWSKIYUUJGXEZ-UHFFFAOYSA-N 559.717 4.608 0 50 KJAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OCC 26503212 UBNFJZASICDTEQ-XSFVSMFZSA-N 500.418 4.706 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150651362 IYBSKAKNLRQYSO-PQNXSAFSSA-N 652.704 4.724 0 50 KJAA C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 247928582 BSLNTCMTDKFTLK-GZFHLBNCSA-N 506.389 4.533 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3ccc4c(c3)ncn4C)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252571659 YGIOEHWCAPIUJK-WBBHLRKXSA-N 613.715 4.825 0 50 KJAA COC(=O)C[C@H](c1cc2cc(OC)ccc2nc1O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253623860 RGTPIJULZQCPRS-JOCHJYFZSA-N 527.577 4.544 0 50 KJAA biogenic CN1C(=O)C[C@H](C(=O)N2CCN(C(C)(C)c3cn(-c4ccc(Br)cc4Cl)nn3)CC2)[C@@H]1c1cccc(Cl)c1 2325831569 KDZOJHLZQNBNDR-CPJSRVTESA-N 620.379 4.936 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 647189 RRHHBSKQXIRHHG-UHFFFAOYSA-N 513.343 4.519 0 50 KJAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl 3051700 FDSIFRWOWHFTSI-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(I)cc1 3053123 DWHOPTPCIIECIZ-AWEZNQCLSA-N 528.630 4.704 0 50 KJAA COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)cc1 12127902 DTSDYKZLWFAJHP-QHCPKHFHSA-N 500.690 4.758 0 50 KJAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCCN3C)CN(Cc3ccc4ccccc4c3)C2)cn1 14755381 MFOCXRULVNJQMZ-OYFGVDPJSA-N 500.687 4.661 0 50 KJAA O=C(O)c1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccc(I)cc3c2=O)cc1 16361607 NPWFPCHAGOQWEM-KGVSQERTSA-N 510.287 4.565 0 50 KJAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCCNC(=O)OCc1ccccc1 33354771 OQLKPUPGOFWOCX-HHHXNRCGSA-N 568.468 4.946 0 50 KJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(O)c(OC)c4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 230019311 MSCMGAYIEHZOGR-ISJGIBHGSA-N 508.958 4.894 0 50 KJAA Cc1cc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)on1 1775983609 ORQQCZZMKYCFDT-ZEQRLZLVSA-N 677.853 4.869 0 50 KJAA O=C(Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1)Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1 1875350869 DASNRLYCPOZFKX-UHFFFAOYSA-N 536.588 4.680 0 50 KJAA Cc1cc(N2C[C@H](C(=O)N3CC[C@H](c4cn(Cc5cc(-c6ccccc6)n[nH]5)nn4)C[C@H]3C)CC2=O)ccc1Br 2325832118 ZGLBAZZEAAJQLU-AKIFATBCSA-N 602.537 4.935 0 50 KJAA O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(Br)c2)c2ccccc2)CC1 2325843622 KPTVAXMWBGNRQK-DEOSSOPVSA-N 605.942 4.889 0 50 KJAA COc1ccc2cc1OCCCN(Cc1nc3ccccc3[nH]1)CCCCN(C(=O)Cc1cccnc1)CCn1ccnc1-2 2356133811 FQDQCERAJQUCHN-UHFFFAOYSA-N 593.732 4.966 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@H]1c1ccc(C)cc1 1829953 WZGZKIVDMNPZED-CMISJSSVSA-N 556.640 4.543 0 50 KJAA Cc1cc(Br)c(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(F)cc3)n2C)cc1C 16448215 GBVDGSRJUXKVFR-AWEZNQCLSA-N 520.428 4.555 0 50 KJAA CCOC(=O)C1=C(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)NC(=O)N[C@@H]1c1ccco1 136477985 CGPQRCSSGPAYGJ-XMMPIXPASA-N 549.678 4.730 0 50 KJAA O=C(c1cccc(Cl)c1)c1cc(Br)ccc1NC(=O)c1nc[nH]c1C(=O)N1CCCCC1 170620209 OOHUJGLHGHDHCI-UHFFFAOYSA-N 515.795 4.935 0 50 KJAA Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccc(N(C)C)cc1 256030795 ZZEMXGOHGZVIBD-IEVQEWPMSA-N 513.638 4.687 0 50 KJAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)[C@@H]1CCCCN1C(=O)c1ccccc1)CCCNC2=O 1704326361 AFKPPIACTQQIHW-NDEPHWFRSA-N 630.717 4.680 0 50 KJAA CN(Cc1csc(-c2ccc(F)cc2)n1)C(=O)c1ccc2c(c1)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N2 1875330281 WCOWPEFKXXWSQU-QFIPXVFZSA-N 524.618 4.999 0 50 KJAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c2=O)=N1 2784641 HVPIPKSUFJFQCN-CSJROMOCSA-N 551.697 4.738 0 50 KJAA O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(Br)cc1F 2853840 VCDCBVBAHXZALQ-UHFFFAOYSA-N 505.409 4.681 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1cccs1 6227667 UOHJFRASWVBIMI-IMEWXKHHSA-N 555.475 4.882 0 50 KJAA CCOC(=O)c1nnn(CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)c1C(=O)OCC 8454968 OTPJPMUYXVMECL-ABGVWBOCSA-N 577.588 4.733 0 50 KJAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCCO4)c2)OCCN(C(=O)c2cnn4cccnc24)C3)s1 14987844 YJHOGFVQTXNGQZ-OAQYLSRUSA-N 504.612 4.749 0 50 KJAA O=C(N[C@H](Cc1ccccc1I)C(=O)O)OCC1c2ccccc2-c2ccccc21 74937993 YMKDZEDXFIXGNK-JOCHJYFZSA-N 513.331 4.826 0 50 KJAA in-vitro C[C@H](Sc1ccnc2cc(Cl)ccc12)C(=O)N[C@H]1CCN(c2cc(Br)cc(C(=O)O)c2)C1=O 1875350946 GECJUOPMOKDSIK-SGTLLEGYSA-N 548.846 4.751 0 50 KJAA Cc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3Br)CC2)c(-n2cc(Cn3cnc4c(N)ncnc43)nn2)c1 2325835248 HXETZUDQGRUKSU-UHFFFAOYSA-N 606.916 4.782 0 50 KJAA CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)nnc1-c1nn(C)cc1Cl 2784388 XBGPNXYOFRYXSS-UHFFFAOYSA-N 523.084 4.588 0 50 KJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 3123267 HHQJSXCOXPRZEU-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1 102332721 HDGJQOFVGITPEO-HXUWFJFHSA-N 566.657 4.501 0 50 KJAA CCOc1cc(CC2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 150348994 FISMYCCFHQOSAK-ZEQRLZLVSA-N 667.590 4.831 0 50 KJAA biogenic COc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3cccs3)C2)c1OC 225516625 URRZKMZNGSSYHA-OAQYLSRUSA-N 508.625 4.729 0 50 KJAA COCc1n[nH]c(-c2cccc(NC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n1 263585427 IKYAQZWDAFKFEZ-XCZPVHLTSA-N 702.834 4.967 0 50 KJAA biogenic COC(=O)CC[C@H]1CN(Cc2ccc(C)cc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 14888065 BAVZFWOPJPUZLZ-JYFHCDHNSA-N 503.609 4.980 0 50 KJAA CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O 87496145 GYSCAQFHASJXRS-FFCOJMSVSA-N 783.963 4.913 0 50 KJAA biogenic,in-vitro CC[C@]1(C)Cc2ccccc2-c2[nH]c3nnc(SCC(=O)Nc4ccc(OC)c(Cl)c4)n3c(=O)c21 100280747 HGLLXPXVUYXOBC-RUZDIDTESA-N 510.019 4.701 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3ccc(OC)c(O)c3)cnc2n1CCc1ccccc1 102383270 FTBICHAXUPCMEY-RUZDIDTESA-N 544.608 4.509 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCn1cnc2ccccc21 150653795 OJEFULBGPFRHRB-UNFOWLHKSA-N 641.769 4.856 0 50 KJAA biogenic CC(=O)Nc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c1 226774004 IBMJMEJPOIQNGW-VCXDHIOWSA-N 521.011 4.746 0 50 KJAA CCN(CC)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3OC)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2OC)cc1 253471538 UVLKSPYRDIANSH-MMYUMUNASA-N 573.690 4.867 0 50 KJAA Cc1cc(Br)ccc1C(=O)N1CCN(C(=O)c2cccc(Cn3cc(COc4cc(F)cc(F)c4)nn3)c2)CC1 2325835351 JOYLFVLZPWGEAH-UHFFFAOYSA-N 610.459 4.853 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@@H](C)CSC)cnc2n1CCCc1ccccc1 14754556 SOQHEEJMWFYBPS-AZUAARDMSA-N 510.660 4.594 0 50 KJAA O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1 113198271 GNNDEPIMDAZHRQ-UHFFFAOYSA-N 510.472 4.997 0 50 KJAA in-man CC(C)(Br)C(=O)OCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br 150353754 QEVWEWLNSORHNP-UHFFFAOYSA-N 732.095 4.840 0 50 KJAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC(O)(c6ccc(Cl)cc6)CC5)C4)c3C2=O)CCO1 215987923 VCSQHVFZFYNVCP-QPPBQGQZSA-N 580.125 4.620 0 50 KJAA COc1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1 245239977 NRKYFGFNINKMPH-SHSRKSKBSA-N 576.588 4.659 0 50 KJAA Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)[C@@H](C)n1nc(C(F)F)c(Br)c1C 2781953 NSPVYPFNGVHIMG-SECBINFHSA-N 506.701 4.836 0 50 KJAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cccc(OCc3ccc(F)cc3)c2)c(OC)c1 16393178 QVBULXYCDBVJRK-VWLOTQADSA-N 507.587 4.853 0 50 KJAA COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3c(OC)ccc(OC)c3nc2N2CCOCC2)cc1 20109476 LHGIDYSJEZNBPA-UHFFFAOYSA-N 517.582 4.533 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1 101126492 ULURVBLECAEXEY-GKKFRVOYSA-N 567.070 4.914 0 50 KJAA CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC)c(Br)c2)C1=O 226823281 DEFWJFLZTDZMDE-KMDXXIMOSA-N 523.383 4.908 0 50 KJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(C)=O 257347549 KTOYRTMQPLELSO-GKKIDASISA-N 504.664 4.887 0 50 KJAA CN(Cc1cn(-c2cccc(Br)c2)nn1)C(=O)c1ccccc1-n1cc(Cn2ccnc2-c2cccs2)nn1 2325836917 YVJKFLNBHYHXFE-UHFFFAOYSA-N 600.506 4.856 0 50 KJAA Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3C[C@H](C)C[C@@H](C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325838228 JJIAUUWEDMUPAM-DNQXCXABSA-N 601.773 4.693 0 50 KJAA CCOC(=O)COc1c(OC)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1cccc(C(F)(F)F)c1 1126573 DGGVWXMHGUKVSA-HXUWFJFHSA-N 541.910 4.576 0 50 KJAA Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CC[C@H](C)C2 2782325 KUSIGSVEYKLLJV-AAEUAGOBSA-N 518.989 4.722 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)c1ccccc1F 2951937 WRVKQMZCLQIPRK-AWEZNQCLSA-N 546.620 4.843 0 50 KJAA Cc1ccc(C(=O)N/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NC[C@H]2CCCO2)cc1 33927511 VAIDHHVTBNFRDL-ZSUWKCOKSA-N 506.606 4.914 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(OCc3ccccn3)c2)C[C@@H]1C 888089167 MHWIBUHYSDWXOB-MCBNUAMVSA-N 671.106 4.813 0 50 KJAA Cc1cc(N2CC[C@@H](NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3c(Cl)cccc3Cl)C2=O)ccc1Br 2325844283 CXHVFXGIDOJXGC-DHIUTWEWSA-N 625.372 4.876 0 50 KJAA O=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)[C@@H]1Cc2ccccc21 2325874456 NDHJCWJJMJLFEO-XMMPIXPASA-N 536.606 4.688 0 50 KJAA Cc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccc(Cl)cc1 9380781 NLZSEFIVXLQMQH-QHCPKHFHSA-N 504.033 4.560 0 50 KJAA Cc1[nH]c2ccc(C(=O)N3CCCC[C@@H]3CCOc3ccc(CN4CCN(C=O)CC4)cc3)cc2c1C 14880480 BCCWKJNGJVNUGK-AREMUKBSSA-N 502.659 4.523 0 50 KJAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(Cl)cccc4Cl)c(=O)n32)cc1 43759561 GWUYPWLLKPUPRY-FNUHDPNESA-N 517.434 4.502 0 50 KJAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2OS(=O)(=O)c2ccccc2)C1=O 226830341 XPIBMGMTTNTAFQ-HZFUHODCSA-N 540.597 4.814 0 50 KJAA CC(C)(C)OC(=O)N1CC(N(Cc2cc(C(=O)O)no2)C(=O)OCC2c3ccccc3-c3ccccc32)C1 685951191 PDAIJZDITBDPPK-UHFFFAOYSA-N 519.554 4.743 0 50 KJAA C[C@@H]1C[C@H](c2cn(-c3ccc(Br)cc3F)nn2)CCN1C(=O)c1cc(-c2ccccc2)nc2c1c(O)nc(=O)n2C 2325835803 VKPVLOYBYZSYOC-SJLPKXTDSA-N 618.467 4.592 0 50 KJAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 1134480 PFDBHMUVPPIXBM-UHFFFAOYSA-N 527.646 4.878 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2055752 NOSPBYXFUPSOEG-WWWKDLBZSA-N 584.694 4.785 0 50 KJAA Nc1c(Br)c(I)c(Br)c(I)c1Br 4551883 DBIRYRIKJHAUQX-UHFFFAOYSA-N 581.609 4.766 0 50 KJAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)NC[C@@H]1COc2ccccc2O1 11783648 RJGOGJNGYDWNFL-HSZRJFAPSA-N 530.646 4.736 0 50 KJAA COc1cccc(-n2c(CNC(=O)c3cccc(Cn4cccn4)c3)nnc2SCCc2ccccc2)c1 12247676 VNLSFUMLQSSIOJ-UHFFFAOYSA-N 524.650 4.786 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1cccs1 100838656 XMHNBBAMPUVXRC-JYXZFHPPSA-N 603.125 4.984 0 50 KJAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 101129625 HZMBSDRTASCDCK-QVOHLBINSA-N 600.693 4.535 0 50 KJAA Cc1cc(-c2nc3cc(F)ccc3n2C)ccc1NC(=O)C(=O)N1CCC(S(=O)(=O)c2ccc(Br)cc2)CC1 2325838786 ZUZFJKZQPPHILW-UHFFFAOYSA-N 613.509 4.854 0 50 KJAA Cc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2753752 JLAHPFZMTNSUEM-GJZGRUSLSA-N 531.764 4.931 0 50 KJAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(I)cc2)C(Cl)(Cl)Cl)cc1 3051642 OCPWBIDHBSBFIM-MRXNPFEDSA-N 585.682 4.662 0 50 KJAA Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)oc2ccc(Cl)cc12 16391769 BFKLEQDAKCRUKM-WFASDCNBSA-N 521.060 4.750 0 50 KJAA O=C(Cc1ccsc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(F)cc2nc1N1CCOCC1 19837212 YOBMLMRXLWAPDV-UHFFFAOYSA-N 519.598 4.772 0 50 KJAA O=C1CN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CCN1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1 2325831515 JFUZYXUCSZIMLI-UHFFFAOYSA-N 615.905 4.641 0 50 KJAA CC(C)(C)NC(=O)N1CCCc2c(C(=O)N3CCN(Cc4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)C(=O)C3)cccc21 2325831707 OKKTZGCDEXHDHY-UHFFFAOYSA-N 618.953 4.973 0 50 KJAA Cc1nn(Cc2cn([C@@H]3C[C@H](C(=O)NCc4cc5cc(Br)cc(C)c5[nH]4)N(C(=O)OC(C)(C)C)C3)nn2)c(C)c1C 2325836229 GZULAZHJASIIIL-JWQCQUIFSA-N 625.572 4.867 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Br)N[C@@H](c1ccc(Br)o1)C[C@@H]2C(F)(F)F 647206 LVQGMESLWSPDDO-DGCLKSJQSA-N 580.203 4.942 0 50 KJAA CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1)S(C)(=O)=O 1130913 CNTGXOLIIGDHEW-UHFFFAOYSA-N 561.991 4.808 0 50 KJAA COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)C(C)C)cc1 2867040 WDVIZOSDOSTEIQ-FQEVSTJZSA-N 522.458 4.988 0 50 KJAA COc1ccc(OC)c(CC(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@@H]2CCCO2)c1 14998462 ZEHICEUHDSSDPM-SANMLTNESA-N 519.642 4.611 0 50 KJAA Cc1cc(Br)c(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(F)cc3)n2C)cc1C 16448213 GBVDGSRJUXKVFR-CQSZACIVSA-N 520.428 4.555 0 50 KJAA Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(F)c(F)c1 19606801 QEVPDTBWNUCIMD-UHFFFAOYSA-N 522.508 4.701 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3c(F)cccc3Cl)c2=O)=N1 100871416 ZNXVBGOGDDKNRU-FJWZAKCXSA-N 525.026 4.833 0 50 KJAA O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(Br)cc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)cc(F)c1F 150630253 LOFWZMFPNNZYQC-RZPHLTDDSA-N 629.368 4.677 0 50 KJAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OC)c(Br)c3)[C@H]2C1=O 245309461 DEFWJFLZTDZMDE-TZRRMPRUSA-N 523.383 4.908 0 50 KJAA COc1ccc(CCNC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC 252537138 KKIIFBJNQDMZFE-UTONBFNKSA-N 647.769 4.676 0 50 KJAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3csc4c3CCCC4)CC[C@@H]1OCc1cccc(c1)O2 952856671 FKBSZYHSCSXFMJ-VMPREFPWSA-N 603.741 4.868 0 50 KJAA CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)Nc1c(COC)n2n(c1=O)-c1ccccc1CCC2 1772572864 VYCOZEBCSAQCES-UHFFFAOYSA-N 573.065 4.708 0 50 KJAA CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nc2)CC1 1772820533 CMOYPFUEZDEQEH-UHFFFAOYSA-N 506.605 4.937 0 50 KJAA O=C(N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 1875323754 SGJRAJFJCQKGDZ-QHCPKHFHSA-N 586.527 4.537 0 50 KJAA O=C1NCCN(C(=O)c2cnc3ccccc3n2)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3csc4ccccc34)C[C@H]12 1940195663 WJDCQEOBUGWJPA-FTJBHMTQSA-N 605.720 4.741 0 50 KJAA Cc1ccc(C(=O)N[C@@H](c2cc(F)c(Br)cc2F)C2CC2)c(-n2cc(C3CCN(S(C)(=O)=O)CC3)nn2)c1 2325836063 BEWIRXACAFCMDY-RUZDIDTESA-N 608.509 4.637 0 50 KJAA O=C(O)[C@H]1Cc2ccc(Br)cc2CN1C(=O)c1nn(-c2cccc(Cl)c2F)c2c1CCC2 2325877552 UDUNNNZCZSCVKV-LJQANCHMSA-N 518.770 4.568 0 50 KJAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3053096 UTNMEDOMLQFJAP-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA COc1ccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@@H]2CCCO2)c(OC)c1 14996647 DGALXZJCSXTKTM-DEOSSOPVSA-N 505.615 4.682 0 50 KJAA CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 15306550 USOOSUCQAHQJJY-YCYTWPSCSA-N 501.586 4.770 0 50 KJAA Cc1ccc(N2CCN(C(=O)C3CCN(c4cccc5c4C(=O)N([C@H](C)c4nccs4)C5=O)CC3)CC2)c(C)c1 102641558 JGQRVWBOMDZDHF-JOCHJYFZSA-N 557.720 4.682 0 50 KJAA CCOC(=O)Cc1csc(NC(=O)CSc2nnc(CSc3nc(N)c4c5c(sc4n3)CCC5)n2-c2ccccc2)n1 150346101 YWMUZPFSMWDWQL-UHFFFAOYSA-N 638.826 4.928 0 50 KJAA COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253413134 TWZGYWVMXJXELQ-URNDWHGUSA-N 705.757 4.732 0 50 KJAA biogenic CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2[C@H](C)[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](C[C@H]1O)[C@H]2C 255264223 SCVGLVGTMYJVOI-AAYFJTACSA-N 807.075 4.853 0 50 KJAA in-vitro O=C(CCc1ccccc1)NC1CCN(C(=O)COC(=O)c2c[nH]c3cc(Br)c(Br)cc23)CC1 1875351586 BEODPZTZBPYHIL-UHFFFAOYSA-N 591.300 4.590 0 50 KJAA Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)c3ccc(Br)cc3)sc2c1 2889142 ONXRLXTYCBXYBJ-UHFFFAOYSA-N 534.486 4.893 0 50 KJAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CCC(=O)O)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 8431623 VYQJMTHVOPSRHB-BFZRXHQPSA-N 508.571 4.709 0 50 KJAA CCOc1ccc2c(c1)C1=C(SC(C(=O)OC)=C(C(=O)OC)C13SC(C(=O)OC)=C(C(=O)OC)S3)C(C)(C)N2C(=O)C(F)(F)F 8435012 AXZOCROPPGQMRX-UHFFFAOYSA-N 689.708 4.565 0 50 KJAA O=C(CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCc1cccnc1 101888717 IVNFFUKKLKLRLS-LITSAYRRSA-N 550.122 4.983 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCO[C@@H](c4ccccc4)C3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253407404 JVSVIUWUVMAFQS-QOCRQHEPSA-N 629.754 4.900 0 50 KJAA biogenic COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)NCC(C)=O 1875359801 QGEYJIZECGKRQN-HXUWFJFHSA-N 516.623 4.708 0 50 KJAA O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N[C@@H](c1ccccc1)c1cccc(Cl)c1 2325834527 MWGXKJZNJQJIST-SANMLTNESA-N 605.938 4.952 0 50 KJAA COc1cccc(NC(=S)N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 1232492 OOQXNJMEZDQLIY-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 3051656 DLQIIWMLSSJLPF-MRXNPFEDSA-N 538.682 4.820 0 50 KJAA CCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 16448401 HLSCNANTPBXCMT-UHFFFAOYSA-N 506.839 4.581 0 50 KJAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)ccc2-3)C1 18155841 BCMIVSGKFAMICG-NCYKPQTJSA-N 516.729 4.591 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150583146 HCMYHYQTONFUIP-PQNXSAFSSA-N 634.714 4.503 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1Cl 6488915 VQCAHWBGHVMFMC-ACEGTKJHSA-N 507.826 4.759 0 50 KJAA O=C([C@@H]1C[C@@H](NC2CCCCCC2)CN1Cc1ccncc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 299759191 BDCGMVNANGJCKV-VPUSJEBWSA-N 529.651 4.705 0 50 KJAA CC[C@@H]1NC(=O)CCCN(C(=O)c2nc3ccc(Cl)cn3c2F)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857707153 GOZPIYGBRBPIOS-DEOSSOPVSA-N 697.139 4.634 0 50 KJAA Cc1oc(-c2ccccc2Cl)cc1C(=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 2100533609 AVXLMXZICOSYDD-GLOIUFBFSA-N 631.173 4.614 0 50 KJAA C[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)C[C@@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1 2325831792 PZYXGJBLQIDCBF-LLGFUMIMSA-N 631.948 4.738 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(Cc4ccccc4)[C@@H](C(C)C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325838052 DDUIMDNBXNVWQU-SSEXGKCCSA-N 636.218 4.946 0 50 KJAA CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN(c4cc5c(cc4F)C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)CC3)n2-c2ccc(Cl)cc2)cc1 2325899519 IVPGJSLZIJXGAB-MUUNZHRXSA-N 744.249 4.866 0 50 KJAA COc1cccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1OC 32573403 FSUWOWYLMACPBK-AHWVRZQESA-N 526.052 4.588 0 50 KJAA CCN1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3ccc4ccccc4c3)CC2)CC1 102695641 YLCXWNFILJLTMJ-KYJUHHDHSA-N 543.781 4.599 0 50 KJAA COc1ccc([C@@H](NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1 263585167 FVZBNAPXQWRLLF-IEWVHIKDSA-N 603.716 4.797 0 50 KJAA biogenic COc1ccc(-c2oc3c(c2CC(=O)NCC(=O)Nc2nccs2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848442895 NRNVZNGDWJBUSG-YPSMLTEGSA-N 666.108 4.769 0 50 KJAA Cc1cc(Br)cc(C)c1S(=O)(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1 2325841772 FUQUQIOCLDCQCM-KRWDZBQOSA-N 531.856 4.790 0 50 KJAA O=C(Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(I)cc2)c1 1054962 MPRZIAVMRUCXFP-UHFFFAOYSA-N 512.756 4.998 0 50 KJAA CN(Cc1ccc(OCCN2CCN(C(=O)c3ccncc3)CC2)cc1)Cc1cc2ccccc2s1 14961023 WFKARISHGLKRKJ-UHFFFAOYSA-N 500.668 4.765 0 50 KJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(I)c1OCCOc1cccc(C)c1 59821610 OUEANOGJBIEITQ-HAHDFKILSA-N 584.435 4.836 0 50 KJAA CCn1cc(CNc2cnc3c(c2)c(NC(=O)[C@H]2CCOC2)c(C(=O)OC)n3CCCc2ccccc2)c(C)n1 102358817 CCYIBAUPUXKBDI-QFIPXVFZSA-N 544.656 4.568 0 50 KJAA CC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 245311694 QKVFMUSRIBHIJA-QEFYAOKTSA-N 540.623 4.920 0 50 KJAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CCN(c5ccccn5)C[C@H]43)C2=O)cc1 248288225 HMGXSRUEKJVLTR-ABYGYWHVSA-N 530.028 4.572 0 50 KJAA C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)C(=O)NCc3ccc(Br)cc3Oc3ccc(Cl)c(Cl)c3)CC2)C1 2325833947 XNLKKXVNWQEIOI-OALUTQOASA-N 640.406 4.813 0 50 KJAA COc1cc([C@@H](C(=O)NC2CC(F)(F)C2)N(C(=O)c2cc(-c3cccnc3)no2)[C@@H](C)C2CCOCC2)cc(F)c1F 2325839112 JAXPWACYNLOIRY-QMTYFTJSSA-N 590.574 4.936 0 50 KJAA CSc1nnc2c(n1)O[C@H](c1cc(Br)c(I)o1)Nc1ccccc1-2 2915731 VNVBUSLCSZQPFT-CYBMUJFWSA-N 517.146 4.724 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1 8396017 CSMISFNNSNRIAU-NLZIUFDSSA-N 504.995 4.712 0 50 KJAA Cc1c(Br)cc(S(C)(=O)=O)cc1C(=O)NCCCc1cn([C@@H](C)c2ccc(F)c(Br)c2)nn1 2325831386 GFJWKXPYWRQJRS-AWEZNQCLSA-N 602.324 4.626 0 50 KJAA C[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC(C(=O)NCc2cn(-c3ccc(F)cc3Br)nn2)CC1 2325836755 ULSPSZVUHRVQLH-INIZCTEOSA-N 607.322 4.665 0 50 KJAA COc1cc2ccc1Oc1cc(ccc1O)CCC(=O)N[C@H](C)C(=O)N1C[C@@H](NC(=O)CCc3nc4ccccc4s3)C[C@H]1C(=O)NCc1nc-2oc1C 2356136177 JLUSMCFUDIZTDY-ZNFSXRAMSA-N 752.850 4.552 0 50 KJAA Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1C 1115201 XWMWOFUTMXYWBD-UHFFFAOYSA-N 522.856 4.509 0 50 KJAA OCc1c(Br)c(Br)c(Br)c(Br)c1Br 2557059 KKWHDMUCBWSKGL-UHFFFAOYSA-N 502.620 4.991 0 50 KJAA CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)C(C(=O)OC(C)C)=C(C)N1 100738112 PLDHMRLGMXSDEG-UHFFFAOYSA-N 606.745 4.928 0 50 KJAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1ccc(-n2cccn2)cc1 102663976 BJEXAYLOVUOEKA-OAQYLSRUSA-N 528.560 4.673 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC3CCCCCCC3)c(=O)cc1[C@H](NC(C)=O)CC2 252538919 NIXVSBBWVLJLGH-UQBPGWFLSA-N 565.711 4.893 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2 253402934 GUJVRRHLDOROME-SANMLTNESA-N 631.726 4.880 0 50 KJAA biogenic CCOc1cc(CNC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)c3ccccc3oc2=O)ccc1OC 253471157 MXIIIFHXTHQHLN-NRFANRHFSA-N 563.603 4.770 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(-c2ccco2)n[nH]1 888089797 INHGQMPYIVYCOQ-SROSBETESA-N 630.702 4.706 0 50 KJAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(C(=O)[C@H]3CC(=O)N(C)c4ccccc43)CC1)Oc1ccc(cc1)OCCNC2=O 1772817524 OEHJECIRSRYZQD-YTTGMZPUSA-N 722.770 4.956 0 50 KJAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(-c3csc(=N)[nH]3)cc2)cc1 1875351083 KJVQSAKTNUXPKX-VWLOTQADSA-N 512.591 4.766 0 50 KJAA Cc1ccc(C)c(-n2cnc3cc(C(=O)N4CC[C@@H](c5cn(-c6nc(N7CCCCC7)nc(N7CCOCC7)n6)nn5)C[C@H]4C)ccc32)c1 2325835738 SWEYOCFGDYNGTO-KAYWLYCHSA-N 661.815 4.643 0 50 KJAA Cc1nn(-c2ccccc2F)c(C)c1[C@@H]1COCCN1C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 2325876558 ZKMCTUAKRUBPQG-FQEVSTJZSA-N 515.467 4.911 0 50 KJAA O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)NCc1cccnc1 6154184 YTLWXRZAMMFUPE-UHFFFAOYSA-N 504.666 4.973 0 50 KJAA COc1cc(C)c(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCc2cccnc2)cc1C 12246060 SOOREOWCZVFCCL-RDGATRHJSA-N 501.656 4.635 0 50 KJAA CN1CCN(CC(=O)N2N=C(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C[C@@H]2c2ccccc2)CC1 22854452 CMUWJFNFHVEISE-HHHXNRCGSA-N 540.067 4.774 0 50 KJAA C[C@@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(c2ccccn2)CC1)c1nccs1 101101104 UJBSEKKNOIPIHH-OAQYLSRUSA-N 531.657 4.923 0 50 KJAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C1=O 136144840 IRHSOAZMWCCHOB-HZFUHODCSA-N 540.597 4.814 0 50 KJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(O)c(I)c3)C2=O)cc1 150345094 LPSIBOODXIZFIM-OVCLIPMQSA-N 620.206 4.585 0 50 KJAA COC(=O)c1nc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C 150653599 IFMLCGVRIZXVQS-GMAHTHKFSA-N 670.810 4.587 0 50 KJAA biogenic COc1ccc([C@H]2CC(c3ccc(N(C)C)cc3)=NN2C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 170614096 RLNMMIOCYMIZDB-XMMPIXPASA-N 519.598 4.787 0 50 KJAA COc1ccc([C@@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccc(OC)c3ncccc23)cc1 226895112 BMDQOZIXNCHARI-UFHPHHKVSA-N 501.608 4.555 0 50 KJAA Cn1ccnc1CN1CCCCNC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2OCc2ccccc2)N(C(=O)c2ccccc2)CCC1 1704319420 VJOCHRYAALUYCV-WEZIJMHWSA-N 648.808 4.527 0 50 KJAA CC[C@@H](C)[C@@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817370 CQYFQOINERNYSB-KIZPDCLMSA-N 681.929 4.633 0 50 KJAA Cc1nc2ccc3nc(NC(=O)c4nnn(-c5cccc6c5CCN(C(=O)NC(C)C)C6)c4C)sc3c2s1 1875345232 WRVVJAOPUYEKIW-UHFFFAOYSA-N 546.682 4.832 0 50 KJAA CCOc1ccc(-n2c(SCC(=O)N3CCC[C@H]3c3n[nH]c(-c4ccccc4)n3)nnc2-c2ccncc2)cc1 1875350933 FYSGDTIIQQJYBX-DEOSSOPVSA-N 552.664 4.969 0 50 KJAA O=c1c(=CC(Br)=Cc2ccccc2)sc2n1[C@H](c1ccccc1)C(c1ccccc1)=NN=2 2049257167 AUZKMLZHOPKJQJ-XMMPIXPASA-N 500.421 4.753 0 50 KJAA COc1ccccc1[C@@H](CCNC(=O)[C@H]1Cc2cc(NC(C)=O)ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@H]12)c1ccco1 2084292157 JWGZQAOWWBKGIV-BPJUBZCVSA-N 606.723 4.911 0 50 KJAA C[C@@H]1CCC[C@H](NC(=O)Cn2c(=O)/c(=C\c3ccnn3-c3ccc(F)cc3)s/c2=C\C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]1C 2325832166 AIYCYOGFBCRISP-YVIRCAKHSA-N 614.787 4.965 0 50 KJAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H](C(=O)N[C@@H]3CCCN(c4ccc(Br)c(C)c4)C3=O)C2)cc1 2325844725 PKDTYQNJRRSOOT-UFHPHHKVSA-N 610.574 4.741 0 50 KJAA CCn1nc(CC(C)C)cc1C(=O)N1CC(=O)N[C@@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)C1 2356135048 NJNIZRJMBJNKCP-AUUGNALLSA-N 702.882 4.656 0 50 KJAA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1 2374669 LSHXDDFDQOSQNA-XYGWBWBKSA-N 520.618 4.648 0 50 KJAA COc1ccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc(O)c(Cc3ccccc3)c2=O)cc1 2919606 BGKNGILBOIRNDY-UHFFFAOYSA-N 530.631 4.878 0 50 KJAA O=C(c1ccc(-n2cccn2)cc1)N1CCOc2c(cc(-c3cccnc3)cc2OC[C@H]2CCCCO2)C1 12148795 QCULJEMSPAUEBA-HHHXNRCGSA-N 510.594 4.917 0 50 KJAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3ccc(OC)c(O)c3)cnc2n1Cc1ccccc1 14534988 QKGJSMPEKFRTTK-UHFFFAOYSA-N 500.555 4.546 0 50 KJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccc(F)c(F)c3)cc12 14745633 GHUBSKQIYVDGFG-QAPCUYQASA-N 500.546 4.877 0 50 KJAA CC1(C)[C@H]2CN(C[C@@H](O)COc3ccc(OC[C@@H](O)CN4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@]3(C)CC[C@]213 828588533 MOZWAVUNSVZKLI-WSYMAVMBSA-N 552.800 4.682 0 50 KJAA Cc1nsnc1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817395 LJZLKNWJSLPYTI-GOTSBHOMSA-N 694.909 4.733 0 50 KJAA Cc1ncsc1-c1nc2ccccc2n1CC(=O)N1CCn2ncc(-c3cn([C@@H](C)c4c(F)cc(F)cc4F)nn3)c2C1 2325836442 MSMNQGXQUMAFBA-KRWDZBQOSA-N 603.634 4.992 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)Cc1cccnc1)CCCCN(Cc1nn[nH]c1-c1ccccc1)CCn1ccnc1-2 2356137678 VCNHPFIUEVWWND-UHFFFAOYSA-N 620.758 4.875 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccc(Cl)cc2)cc1OC 1049428 JWKKCQCWXIGCOQ-UHFFFAOYSA-N 539.835 4.954 0 50 KJAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)c2ccccc2)cc1 17729736 KFAVFFAOPVFRPH-SANMLTNESA-N 503.576 4.605 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccccc3F)C2)c1 170618129 RLKVZNPMBYHFNX-HSZRJFAPSA-N 522.023 4.781 0 50 KJAA CCOc1ccc(CCNC(=O)C[C@H](c2ccc(OC)c(O)c2)c2c(O)c3ccccc3oc2=O)cc1OCC 253470509 AJROATFWUZFZJT-JOCHJYFZSA-N 547.604 4.891 0 50 KJAA COC1=CC(C)=C[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@H]([C@H](C)[C@H](O)[C@H](C)[C@]2(O)C[C@H](OC(=O)/C=C\C(=O)O)[C@H](C)[C@H](C(C)C)O2)OC1=O 299888767 WUDBXVQNMOTFEE-CPAZKGITSA-N 720.897 4.884 0 50 KJAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)c1ccc(C)s1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704323894 JRCUFBHAGCJANA-GMQQYTKMSA-N 704.923 4.627 0 50 KJAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)N2CCC(C(N)=O)CC2)cc1 1775976823 VALPIYXDXSPFMY-FTJBHMTQSA-N 500.643 4.792 0 50 KJAA O=C(N1CCO[C@H](Cn2cc(COCc3ccccc3)nn2)C1)C1(c2ccc(Cl)cc2)CCCCC1 1875347495 VZFKXAVCLCBFEF-SANMLTNESA-N 509.050 4.778 0 50 KJAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)CCCNC2=O 2100534207 YCVOSCXQMGUGQU-MHZLTWQESA-N 639.776 4.951 0 50 KJAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@@H](c3cn(-c4ccc(Br)c(Cl)c4)nn3)C2)c1 2325836419 LYSWJXBBLFYFAV-OAHLLOKOSA-N 601.354 4.997 0 50 KJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1Br 2843474 OODBHYVYUPJTNO-CYBMUJFWSA-N 552.882 4.944 0 50 KJAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccccc1 2962748 UFXRJRGNTBNTCL-UHFFFAOYSA-N 556.809 4.787 0 50 KJAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13N=NN(c4ccccc4)[C@@]21[C@H]1C=C[C@H]3C1 257359089 YJNOMARBDSJKLG-VPGVXAIKSA-N 557.697 4.892 0 50 KJAA CC[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@@H](CC=C(C)C[C@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2 306147235 VOZIAWLUULBIPN-QWFFQBEOSA-N 542.713 4.924 0 50 KJAA biogenic COc1cc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)C 888090149 FSDRXANPOLOOTH-GPUOSQHSSA-N 652.100 4.634 0 50 KJAA CCN1CCN(C(=O)CCc2nc(-c3cccc(C)c3)no2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857726561 XDAAKTSAPFORET-AREMUKBSSA-N 699.853 4.639 0 50 KJAA COC(=O)c1c(F)cc(-n2cc([C@@H]3CCN(C(=O)c4ccc(C)c(N5C(=O)[C@H]6CC=CC[C@H]6C5=O)c4)[C@H](C)C3)nn2)cc1F 2325830232 CLASINFJJCRURE-NNLJWKLDSA-N 603.626 4.504 0 50 KJAA C[C@H]1CN(C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2c2ccn(C)n2)C[C@@H](C)N1Cc1cn([C@@H]2CCCc3c(F)cc(F)cc32)nn1 2325843800 QCONQCLKUYNSIN-CMGSMHSCSA-N 628.772 4.553 0 50 KJAA COC(=O)COc1ccc(-c2cnccn2)cc1CN1CCCc2cc3c(cc2CCc2cc(ccc2O)CC1)OCO3 2356161556 ZRVFHGAQYPGWHM-UHFFFAOYSA-N 581.669 4.906 0 50 KJAA CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 2867106 WVJLWMBGJGWZNG-CYBMUJFWSA-N 552.882 4.944 0 50 KJAA CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c2=O)=N[C@H]1c1ccc(OC)cc1 2898486 UGPYFEGHRRDJLF-HDFSHUSISA-N 570.667 4.503 0 50 KJAA COc1ccc(CN2C[C@@H](C(=O)NCc3ccc(C)cc3)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC 14539363 FANPQKSDRSIKKJ-BJKOFHAPSA-N 519.617 4.545 0 50 KJAA CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 230497711 SVPKKGHAKHLTNJ-UHFFFAOYSA-N 681.764 4.527 0 50 KJAA CC(C)[C@@H]1NC(=O)CN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857714055 JONBVJYBVLFKGH-XIFFEERXSA-N 712.251 4.615 0 50 KJAA Cc1cc(N2CCC[C@@H](NC(=O)c3ccc(Cn4cc(-c5ccn([C@@H]6CC6(F)F)n5)nn4)cc3)C2=O)ccc1Br 2325830605 MZRNGOZITHECSG-ILBGXUMGSA-N 610.463 4.766 0 50 KJAA Cc1sc(Br)nc1Cn1cc(CNC(=O)C2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4F)c3C(C)(C)C)CC2)nn1 2325836215 GICAPNNPOPIZCV-UHFFFAOYSA-N 679.020 4.693 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3(C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C 2325846690 MWVYKISZLREXHU-UHFFFAOYSA-N 640.181 4.839 0 50 KJAA COc1ccc(N(C[C@@H](O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 1750711 HXDVGLPEQYGWAO-NDEPHWFRSA-N 516.663 4.954 0 50 KJAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 16290989 VCOQOSCXRLFLBX-UHFFFAOYSA-N 504.992 4.508 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCCc3c[nH]c4ccccc34)c(=O)cc1[C@H](NC(C)=O)CC2 252536259 HZUPEIUMCOSIEE-XHCCPWGMSA-N 598.700 4.504 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 263585222 GLYSZGOHXHBWEX-REZAABISSA-N 741.307 4.876 0 50 KJAA biogenic CC[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC 685949101 ICAFAWBERZJRCV-ISJGIBHGSA-N 524.614 4.735 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(Cc3c(C)noc3C)CC1)C(=O)NC2 1772713203 HHCVPUIMPKWZQM-UHFFFAOYSA-N 656.736 4.953 0 50 KJAA Nc1cc2c(cc1F)OCC(=O)N2Cc1cn(Cc2ccccc2C(=O)N2CCC[C@H]2c2cc(F)cc(Br)c2)nn1 2325830192 BIMCFKRAUHBPHX-VWLOTQADSA-N 623.458 4.852 0 50 KJAA Cc1cccc(-n2cc(CNC(=O)C3CCN(C(=O)[C@@H]4CCCN4C(=O)c4cc(Cl)ccc4Cl)CC3)nn2)c1Br 2325836596 QDYXWWFEIOKWLK-DEOSSOPVSA-N 648.389 4.805 0 50 KJAA O=C(NC1(c2ccc(Br)cc2)CN(C(=O)c2ccccc2-n2cnnn2)C1)c1cc(-c2ccc(Cl)cc2)on1 2325836657 RJMQSUBDRYEOSX-UHFFFAOYSA-N 604.852 4.515 0 50 KJAA O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 2325845427 HGRRLHCYCCTRHH-VWLOTQADSA-N 605.519 4.569 0 50 KJAA COC(=O)[C@H]1Cc2c(Br)cccc2CN1C(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 2325876100 KTWVRNJOVNHMEJ-JOCHJYFZSA-N 508.347 4.872 0 50 KJAA CCOC(=O)Oc1c(OC)cc(C(=O)O[C@H]2C[C@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@@H]4C[C@H]3[C@@H](C(=O)OC)[C@@H]2OC)cc1OC 8035230 ZCDNRPPFBQDQHR-ZXQAIMBNSA-N 666.724 4.698 0 50 KJAA biogenic,in-vitro O=C(c1ccccc1)c1ccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)c4ccccc4)cc3)CC2)cc1 16662137 NKXLFUYPDPOCHN-UHFFFAOYSA-N 502.570 4.747 0 50 KJAA Cc1ccc(C(C)C)c(OC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N23)c1 247864421 HXKXEPHDICFVBG-LPWOILPXSA-N 536.584 4.843 0 50 KJAA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(O)c(-c3ccccc3)c(=O)oc12 1848442837 LEUITDUIFKUNPN-OAQYLSRUSA-N 523.541 4.827 0 50 KJAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)Cc1cccc(C(F)(F)F)c1 11964182 HLXJOJJJSMDZCX-VWLOTQADSA-N 511.544 4.919 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)NCCc3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2 252570636 XALHCNFDLCSCHT-LITSAYRRSA-N 655.796 4.935 0 50 KJAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(C(=O)N3CCC[C@H]3c3ccccc3)cc2)cc1OCC 1875337470 VJGHOLIFALYOFR-VWLOTQADSA-N 515.610 4.830 0 50 KJAA C[C@@H]1CN(C(=O)c2c[nH]nc2[C@H]2CCCN(C(=O)OC(C)(C)C)C2)CCc2cc(Br)c(O)cc21 1875350939 FZZLTKFJBFKNRJ-WBVHZDCISA-N 533.467 4.794 0 50 KJAA CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(Cc3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)C(=O)C2)CC1=O 2325845998 WSMGYRSMMAPDBX-ZWKOTPCHSA-N 603.938 4.965 0 50 KJAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(I)cc1)C2=O)c1ccc(Br)cc1 629883 AQWYLGCZXVXDHB-UHFFFAOYSA-N 590.167 4.894 0 50 KJAA O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)N1CCN(c2ccccc2)CC1 8598136 RKISVYBOTPMWIQ-UHFFFAOYSA-N 537.641 4.642 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 15659538 RAWGMSPBNPGWIZ-GMPUOFRTSA-N 519.022 4.614 0 50 KJAA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(OCc2ccccc2)cc1 239309065 HFALMJXTOYRLED-PQFBZJLDSA-N 533.580 4.863 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCOC(C)C 252550570 STUGXTCGTMFMHA-KCEUKEJRSA-N 597.753 4.621 0 50 KJAA O=C(c1cc(-c2ccc3ccccc3c2)on1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 1775976818 UZGPYFLMBRLODQ-GOSISDBHSA-N 515.385 4.680 0 50 KJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 2325833328 GDTKSZDSJBDMHX-UHFFFAOYSA-N 602.518 4.650 0 50 KJAA COC(=O)[C@H]1Cc2c(Br)cccc2CN1C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 2325843281 ADPYXGORWZSSQP-RUZDIDTESA-N 603.922 4.590 0 50 KJAA COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)c3cncs3)c(N3CCOCC3)nc2c1 14971047 ZPSYDCLRZYWWEQ-UHFFFAOYSA-N 506.603 4.561 0 50 KJAA CC(C)[C@H](C(=O)OCC(=O)Nc1ccccc1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 150393471 BBSRFSQVRCRAJE-GOSISDBHSA-N 883.984 4.908 0 50 KJAA COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 169685076 AGBSXNCBIWWLHD-FQEVSTJZSA-N 555.422 4.694 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3ccc4[nH]c(CO)nc4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585304 HDMRMQAQSZTYMH-CUBQBAPOSA-N 643.741 4.697 0 50 KJAA biogenic COC(=O)COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)ccc1OC 888088970 ADPKUEMIONWPQY-AREMUKBSSA-N 517.582 4.707 0 50 KJAA Cc1cc(=O)n2c(c1-c1ccccc1)SC[C@@H]2C(=O)N1CC(F)(c2cn([C@@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325843654 LIUFMEULQTVHKQ-DNQXCXABSA-N 663.573 4.900 0 50 KJAA COc1cc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Br)C(Cl)(Cl)Cl)cc(OC)c1OC 1218829 GFSRQGIMXLGKHN-KRWDZBQOSA-N 571.708 4.888 0 50 KJAA Cc1nn(CC(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)c(=O)c2ccccc12 12051580 LBZFHIGJMZBBPY-AREMUKBSSA-N 529.612 4.673 0 50 KJAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCCN3C)CN(Cc3ccc4ccccc4c3)C2)cn1 14755378 MFOCXRULVNJQMZ-RFYMFKDESA-N 500.687 4.661 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2ccc(Cl)cc2)cc1OC 16400894 DAUZQCWCWNENRV-UHFFFAOYSA-N 507.033 4.913 0 50 KJAA CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C 144585729 PNMCNMWLUZCUOQ-JCAQUDJLSA-N 609.764 4.807 0 50 KJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4OS(=O)(=O)c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230019108 PZOAVUVOTVTTCY-UPRLRBBYSA-N 540.597 4.814 0 50 KJAA CC[C@@H]1NC(=O)CCCN(C(=O)c2cc(C(C)C)nn2CC)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857688892 XXQORXMGKUSQLB-SANMLTNESA-N 664.779 4.534 0 50 KJAA O=C(NCc1ccc(Br)c(Br)c1)C(=O)N1CCN(c2cccc(OCc3ccc(F)cc3)c2)CC1 2325837223 GPYWNSBSTQOFMG-UHFFFAOYSA-N 605.302 4.895 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(Cc1cnn(-c3ccccc3)c1)CC(=O)N[C@H]2C(C)C 2356137160 HPDWZWQVZZEZJM-VDALTMKYSA-N 680.835 4.786 0 50 KJAA CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 1127659 PTHIFVWCWYGBTP-HXUWFJFHSA-N 506.536 4.502 0 50 KJAA COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 2899922 FSLMFCPXPFHPEZ-UHFFFAOYSA-N 560.397 4.984 0 50 KJAA O=C(NCCCn1ccnc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 8440968 AULMNFPFSFNGIE-HUUCEWRRSA-N 531.764 4.976 0 50 KJAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)N2CCN(c3ccc(C)cc3)CC2)C1 19112385 RKFZKLGABHGRNF-JOCHJYFZSA-N 518.683 4.860 0 50 KJAA CCc1ccc(-n2ccc(=Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)cc1 238881507 AHAMYCRDNBNHOB-LAJGZZDBSA-N 748.928 4.515 0 50 KJAA COc1ccccc1N(CCC(=O)N[C@H]1CCCN(c2ccc(Br)c(C)c2)C1=O)S(=O)(=O)c1ccc(C)cc1 2325846212 AXMDVEPCRQCLNT-VWLOTQADSA-N 614.562 4.972 0 50 KJAA COc1cccc2[nH]c(C(=O)N3CC(=O)N[C@@H](C(C)C)c4nc(c(C)o4)C(=O)N[C@H](C)c4nc(cs4)C(=O)N[C@H](Cc4ccccc4)C3)cc12 2356136135 HWYMFJUVPCAOFY-RUVIOOEUSA-N 697.818 4.731 0 50 KJAA Cc1c(CN(C)C(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cnn1C 649126 YPBGOLVFBYKTOB-TZMCWYRMSA-N 517.375 4.682 0 50 KJAA Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(NC(=O)COc4ccccc4)cc3)n2C)cc1 1127569 PRGRQJXEEVIREF-IBGZPJMESA-N 501.612 4.927 0 50 KJAA Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)C(C)C)c1 1132491 BHOSIKQFAJJHIV-HXUWFJFHSA-N 534.455 4.883 0 50 KJAA COc1ccc(CCNc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3cc(OC)c(OC)cc3n2)cc1OC 1533769 PPMZZFZYBXDSRH-UHFFFAOYSA-N 560.651 4.899 0 50 KJAA in-vitro O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cc2ccccc2oc1=O)c1ccc(F)cc1F 1893755 ZFOZCUIYBCZKKE-UHFFFAOYSA-N 502.473 4.794 0 50 KJAA Cn1cc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)c2ccccc21 14740375 HIXHAGBMHRHYFG-UHFFFAOYSA-N 507.638 4.615 0 50 KJAA CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O 197027438 LTAVTXCDXZSJBC-UHHZLRDHSA-N 531.630 4.829 0 50 KJAA in-vitro O=C1[C@H]2[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229983748 PZHYBGUBOYUARH-OYUWMTPXSA-N 544.560 4.645 0 50 KJAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 247961099 XPWOMIFNBDIXNV-ODAXIHTASA-N 508.336 4.894 0 50 KJAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13N=NN(c4ccccc4)[C@@]21[C@H]1C=C[C@H]3C1 257359088 YJNOMARBDSJKLG-UKSLSSJKSA-N 557.697 4.892 0 50 KJAA Cc1c(CCC(=O)N[C@@H](CCc2ccc(F)c(F)c2)c2ccc(F)c(F)c2)c(O)nc2[nH]nc(O)c12 2325878005 BMZCYGDTZVVUAK-FQEVSTJZSA-N 502.468 4.657 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(SC)cc2)cc1 1168088 WGCOVXNWYBNJSX-UHFFFAOYSA-N 516.641 4.658 0 50 KJAA COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 2878033 MTHUVTGRELIYBZ-UHFFFAOYSA-N 553.420 4.631 0 50 KJAA Cc1cc(NC(=O)COc2ccc(I)cc2)ccc1NC(=O)Cc1cccs1 9225157 YQGJVAPYJJRDTN-UHFFFAOYSA-N 506.365 4.860 0 50 KJAA CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 58482296 MOTJMGVDPWRKOC-KEKPKEOLSA-N 510.631 4.694 0 50 KJAA in-vitro COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 59608359 JZOORLIHTRUAAP-UHFFFAOYSA-N 567.509 4.855 0 50 KJAA Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)c(-n2nc3ccccc3n2)c1 239434044 YXMCEQJRWOGRGS-MWYXJARISA-N 516.557 4.506 0 50 KJAA O=C(Oc1ccccc1)C1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]21 250538565 PAZFAZFMXJFSRI-SXGXNDEESA-N 587.415 4.696 0 50 KJAA COc1ccc(CNC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1 252527751 DGFPMQGJNKIBAD-NEEKEDPPSA-N 603.716 4.625 0 50 KJAA COC(=O)Cc1c(C)c2cc(Cl)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 253387677 SWGFDQAODUYNTN-WKILWMFISA-N 521.994 4.707 0 50 KJAA biogenic CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(O)c(O)nc2c1 263585862 NIKKHWLRKHCEOZ-ONOGJJLKSA-N 657.724 4.683 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3n[nH]c(-c4ccccc4)n3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088796 RMAIJCMFSZWQHR-AZGAKELHSA-N 658.781 4.820 0 50 KJAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(c4nc(-c5ccccc5)no4)C3)[C@@H]2CCCC(=O)N1 1857741591 ZQSTXTZBGNSYPC-RMNHWBOMSA-N 507.679 4.521 0 50 KJAA COc1cc([C@H](C(=O)NC2CC(F)(F)C2)N(C(=O)c2cc(-c3cccnc3)no2)[C@@H](C)C2CCOCC2)cc(F)c1F 2325839113 JAXPWACYNLOIRY-YHAMSUFESA-N 590.574 4.936 0 50 KJAA O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1 710981 SWKAVEUTKGKHSR-UHFFFAOYSA-N 524.234 4.942 0 50 KJAA aggregator,in-vitro Cc1nnc(SCC(=O)Nc2cccc3c(NC(=O)CSc4nnc(C)s4)cccc23)s1 2085499 FDGNVBIXAIFHAE-UHFFFAOYSA-N 502.672 4.621 0 50 KJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2C)c(C)c1 2881634 DFPWPJYQFVYHBE-UHFFFAOYSA-N 556.691 4.922 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cccc(Cl)c2Cl)cc1 59630749 QXDIISYXFVRGNT-UHFFFAOYSA-N 556.493 4.532 0 50 KJAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccccc1 102713103 TVUGDIUWLYGTTE-VPUSJEBWSA-N 536.636 4.578 0 50 KJAA O=C1c2ccccc2C(=O)N1N1C(=O)c2ccc(Oc3cccc(Oc4ccc5c(c4)C(=O)N(N4C(=O)c6ccccc6C4=O)C5=O)c3)cc2C1=O 150406082 XQTQWCYQKBIVCJ-UHFFFAOYSA-N 690.580 4.886 0 50 KJAA Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)N[C@@H](C(=O)Nc1ccc(Br)cc1F)c1ccccc1 1875340682 MVNITKPEFSNTMQ-XMMPIXPASA-N 538.421 4.834 0 50 KJAA CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1 2325875389 QGWLWOVMJFTILC-MHZLTWQESA-N 523.572 4.897 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1C 2508971 VXOHIECWSGXHLC-ONUIUJJFSA-N 535.629 4.934 0 50 KJAA COCCNC(=O)CCCn1c(SCC(=O)c2ccc(Br)cc2)nc2c(sc3ccccc32)c1=O 8599236 FCEMCYFHLJYUOF-UHFFFAOYSA-N 574.522 4.892 0 50 KJAA CC[S@@](=O)[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 77292295 HOPJJYXGUGPOFD-GYEWAVCTSA-N 508.636 4.765 0 50 KJAA in-vitro Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(c5ccccc5C)C(=O)[C@H]4[C@H](c4ccccc4)N3[C@@H]2C1=O 169617007 MXMUZKZWMUCQNP-IRTCKRRLSA-N 582.660 4.748 0 50 KJAA Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccc5nccnc5c4)C3)c(=O)[nH]c2c1 170618936 YWRSVZRKPDUPHJ-SANMLTNESA-N 531.572 4.989 0 50 KJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 245312781 WVIQMLLJZZBOCT-OZNIXHKMSA-N 540.597 4.814 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N[C@@H](CC(C)C)c3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2 252569031 VUUBYMFYNQBUJJ-WMBPSLEXSA-N 642.757 4.610 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cccc(OC)c2OC)cc1OC 263585017 DFWAMGWUILKTNJ-MRXNPFEDSA-N 504.491 4.641 0 50 KJAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OC(F)(F)F)cc2)C[C@@H]1C 888090105 BMURWWFRZBEXDS-IZQAKPIMSA-N 647.990 4.737 0 50 KJAA COCCCOC1CCN(S(=O)(=O)c2cccc(Cl)c2N2CC[C@@H](C3Cc4ccccc4C3)C2)CC1 1875350701 XULKGUKZSNDBFY-HSZRJFAPSA-N 533.134 4.788 0 50 KJAA O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCC[C@H]1c1ncc(-c2ccccc2Cl)[nH]1 1875351244 PEDRMHWPUODUND-DEOSSOPVSA-N 513.063 4.641 0 50 KJAA O=C(NCc1cc(Br)nc(Br)c1)c1ccc(Cn2cc([C@H]3CCN(Cc4ccccc4)C3)nn2)o1 2325831591 KQFZRTFFOIBSAW-IBGZPJMESA-N 600.315 4.759 0 50 KJAA O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@H](Cc1c(F)cccc1Cl)c1ccccc1Br 2325834467 LIMIETQKEVWPBC-AREMUKBSSA-N 636.971 4.859 0 50 KJAA O=C(OCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1cc(CCc2ccccc2)ccc1O 2325853100 DDQCVMOUDFYHPI-VWLOTQADSA-N 501.579 4.859 0 50 KJAA Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CC[C@@H](C)C2 2782327 KUSIGSVEYKLLJV-YPMHNXCESA-N 518.989 4.722 0 50 KJAA O=C(Nc1ccc(I)cc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1 2841680 CNXDWHUAXOIHAE-UHFFFAOYSA-N 555.328 4.912 0 50 KJAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3053090 IMNRBOABIVLKNA-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA CCOC(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)C(C)C)cc1 8440942 KYONINNLRZQQFE-VWLOTQADSA-N 517.582 4.517 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@@H]2CCCO2)c1 12167968 VXTRGUUMGMNOMK-QHCPKHFHSA-N 517.669 4.757 0 50 KJAA Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(CN4CCN(Cc5cccnc5)CC4)cc3)C2)s1 20774966 YMPSNRJWIIAYFV-SANMLTNESA-N 504.700 4.701 0 50 KJAA COc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 55228600 SPQVJSJCDBZIRN-UHFFFAOYSA-N 509.528 4.832 0 50 KJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CN1Cc1cc(OC)c2c(c1)OCO2 102075306 DNUCLPFYPDXYJH-OFNKIYASSA-N 556.537 4.656 0 50 KJAA COc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1OCC[C@H]1CCCCN1C(=O)c1cc(C)nn1C 102182136 NACHETMLGPRABS-HHHXNRCGSA-N 549.691 4.662 0 50 KJAA COC(=O)CCCCCNC(=O)[C@H](CC(C)C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253414728 YJQSXQKNCIADHA-BDYUSTAISA-N 625.763 4.539 0 50 KJAA biogenic COc1cc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253471459 SXIXGKQRHHNZSA-OAQYLSRUSA-N 526.545 4.598 0 50 KJAA CC(C)[C@@H]1NC(=O)CN(C(=O)CCc2nc3ccccc3s2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857706242 LVMYWGFYZXGOPG-YTTGMZPUSA-N 651.793 4.652 0 50 KJAA O=C(N1CCc2nc[nH]c2[C@@H]1c1ccccc1)C12CCC(n3cc(-c4cc(F)c(F)cc4F)nn3)(CC1)C2 2325852759 RPFPTWFHKJKFML-KBHDRSMZSA-N 518.543 4.919 0 50 KJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c(Cl)c1Cl 1145119 LKLHTCTUVBHHQO-UHFFFAOYSA-N 501.413 4.912 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)cc1OC 59627089 UTKNHIQEZBIMJN-UHFFFAOYSA-N 523.380 4.683 0 50 KJAA CCOC(=O)c1sc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)nc1C 206243654 CVJSAKVSTWIQJK-WXVAWEFUSA-N 652.770 4.880 0 50 KJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(C)[C@@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@H]3C2=O)cc1 245311372 OECCDGFCMGGDOV-OZNIXHKMSA-N 516.594 4.929 0 50 KJAA COC(=O)C[C@H](c1cccc(Br)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415672 WPBOUSIQDTWLQQ-DWXRJYCRSA-N 542.382 4.787 0 50 KJAA biogenic COC(=O)c1ccc(CNC(=O)Cc2c(-c3ccc4cc(OC)ccc4c3)oc3cc(C)oc(=O)c23)o1 1848443328 HTKILYRHYSSNPD-UHFFFAOYSA-N 501.491 4.762 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3c(OC)ccc(F)c3F)C[C@@H]21 2100533272 IMZYXFZLKYYGCD-GHTZIAJQSA-N 510.537 4.510 0 50 KJAA O=C(Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NS(=O)(=O)Oc1ccc(Cl)cc1Cl 8869272 PDWKMUOJQHYHAM-UHFFFAOYSA-N 507.277 4.915 0 50 KJAA O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F 28564296 WDZVWDXOIGQJIO-UHFFFAOYSA-N 517.925 4.669 0 50 KJAA COc1cc(C(=O)N[C@@H](NC(=S)Nc2ccccc2I)C(Cl)(Cl)Cl)cc(OC)c1OC 100727643 IHRZQOUOUUZTRQ-KRWDZBQOSA-N 618.708 4.730 0 50 KJAA COc1cc([C@@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150345942 LVRWBYLTUGXYBH-YTTGMZPUSA-N 636.705 4.717 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCOC(C)C 252550568 STUGXTCGTMFMHA-FOKKRWDCSA-N 597.753 4.621 0 50 KJAA COc1ccc2[nH]cc(CCNC(=O)[C@@H](C)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2c1 252552849 VBAWGYYYTMDPOT-GDJIYFAZSA-N 628.726 4.512 0 50 KJAA COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253410354 NFNYIYXAFHVFCS-XDCSYDRFSA-N 721.756 4.954 0 50 KJAA biogenic Cc1cc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)n(C)n1 1772818093 ZFUDCACIGVAMTK-DQEYMECFSA-N 690.896 4.615 0 50 KJAA Cc1cc(Br)cc(-n2cc(CC3CCN(C(=O)[C@@H](C)N4C(=O)c5ccc(Br)cc5C4=O)CC3)nn2)c1 2325830418 IKBKTFDGQKHXKE-MRXNPFEDSA-N 615.326 4.567 0 50 KJAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1cc(COc3ccc(C)cc3)c(C)o1)CCCNC2=O 2356137399 WXMFVPASRJEFNH-XIFFEERXSA-N 672.783 4.552 0 50 KJAA Cc1c(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 866671 DYBXOWPMPMRMSB-AEFFLSMTSA-N 502.522 4.655 0 50 KJAA Cc1c(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 1168224 KOTBNODXSNIUFM-IBGZPJMESA-N 547.295 4.551 0 50 KJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12374901 FCDAFKFCRCAGPB-JAQMEJCISA-N 503.569 4.863 0 50 KJAA COc1cccc(-n2c(CNC(=O)c3ccc(N4CCCC4=O)cc3)nnc2SCCc2ccccc2)c1 14970394 GTCSXGKGJDALFF-UHFFFAOYSA-N 527.650 4.668 0 50 KJAA O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245246452 MAPXRJMSCMUKTM-NGSHPTGOSA-N 532.474 4.832 0 50 KJAA Cc1nn(Cc2cccc(Br)c2)cc1C(=O)N[C@H](C)c1cn([C@@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836078 BSXXVLDUIUMUHU-MZNJEOGPSA-N 627.341 4.825 0 50 KJAA COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCN(C(=O)COc4cccc(C)c4C)CC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 2325844832 RRBJARWVGYRQTA-XQJOSWFISA-N 615.727 4.563 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1OC 1149052 RZKQPSCSMNHSAW-UHFFFAOYSA-N 500.642 4.709 0 50 KJAA COc1ccc(CCNC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1OC 2878169 DKZNEHLTQFPRNG-UHFFFAOYSA-N 537.465 4.873 0 50 KJAA COc1cc(CN(Cc2ccccn2)C(=O)c2ccc(S(N)(=O)=O)cc2)ccc1OC1CCCCCC1 12167988 BOOUCLDKNSWODH-UHFFFAOYSA-N 523.655 4.682 0 50 KJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cc(-n2cnnc2)ccc1Cl 16400061 DCDYVTWSSDMUSY-UHFFFAOYSA-N 521.408 4.789 0 50 KJAA CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1 98207757 VQLNKQZLPGLOSI-UHFFFAOYSA-N 569.588 4.588 0 50 KJAA in-vitro CCCC[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](CC(C)C)NC(=O)CCC1 2084380441 XZAWUDHDVFAZCR-NXCFDTQHSA-N 681.929 4.777 0 50 KJAA Cc1cc(N2CCC[C@@H](NC(=O)c3ccc(CNS(=O)(=O)c4ccc(F)c(Cl)c4)cc3)C2=O)ccc1Br 2325834590 OYEGGZGWKKCKCH-XMMPIXPASA-N 608.917 4.954 0 50 KJAA Cc1c(C(=O)NCCN2C(=O)S/C(=C/c3cccc(Cl)c3Cl)C2=O)nnn1-c1cccc2c1CCN(C(=O)NC(C)C)C2 2325838028 CQVIKVAVSAJSRX-OEAKJJBVSA-N 642.569 4.825 0 50 KJAA C[C@H](Sc1nc(CC(=O)Nc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)cs1)C(N)=O 2325852781 SJRBFVCAFZWYKS-LBPRGKRZSA-N 523.562 4.953 0 50 KJAA CCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccc(Br)cc1-2 1130152 PEOFBSUZIMASRR-HXUWFJFHSA-N 501.362 4.586 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)c2ccc(Cl)cc2)cc1OC 59620370 VJEQRPGUXRDXIW-UHFFFAOYSA-N 584.050 4.714 0 50 KJAA COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253396154 AVDAMQNALPSANO-QCBOHVIISA-N 691.730 4.945 0 50 KJAA biogenic COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cccc(Cl)c3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615703305 SDRZAZJSZOIORP-IHLOFXLRSA-N 650.172 4.868 0 50 KJAA Cc1c(Br)cccc1-n1cc([C@@H]2CCN(C(=O)CC[C@@H]3NC(=O)N(c4ccc(F)cc4F)C3=O)[C@@H](C)C2)nn1 2325830935 VJMOPLKLKUIFGV-XPIZARPCSA-N 601.452 4.616 0 50 KJAA CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(C(=O)NCCCc3ccc(Br)cc3F)cc2)c1 2325837988 BKRMQRNTERSIDE-UHFFFAOYSA-N 610.933 4.785 0 50 KJAA CC[C@@H]1Oc2cc([C@H](C)NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc4ccccc4c3)ccc2NC1=O 2325871655 UATANMZVHMDOEM-MXXBPKCLSA-N 569.683 4.942 0 50 KJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3cccc(F)c3F)cc12 14534921 KYYSTPZBYQHSLA-MAUKXSAKSA-N 500.546 4.877 0 50 KJAA CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1 169618835 GYPRMQYUNZYARE-GYHMKYFYSA-N 502.996 4.596 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3cccc(F)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088377 SUVMCAVVXDJNJS-VWLOTQADSA-N 577.653 4.511 0 50 KJAA Cn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2ccccc2F)n(C)c1=O 719740 GNBGJCQFYYOCBE-UHFFFAOYSA-N 542.354 4.908 0 50 KJAA biogenic COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc23)c(OC)c1 845001 QWDYPMVQJOHZDD-UHFFFAOYSA-N 502.449 4.702 0 50 KJAA CCOC(=O)c1ccccc1NC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)c1C 2757504 OLLITPARCCLUHA-UHFFFAOYSA-N 524.551 4.643 0 50 KJAA COc1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1 8455500 NRKYFGFNINKMPH-LOAGWBBBSA-N 576.588 4.659 0 50 KJAA O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1)Nc1nc2ccccc2s1 9335009 FNSCGIHSOAXEFS-UHFFFAOYSA-N 500.605 4.869 0 50 KJAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 25763456 IKLIEAWWBRMPRH-GOSISDBHSA-N 506.839 4.515 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 100837865 UHTSWLYKIFEVEV-XKGHIZKOSA-N 534.678 4.764 0 50 KJAA O=C(NC[C@H]1CCCO1)[C@@H](Sc1nnc(S[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1)c1ccccc1 226131288 CFAOHVPTCDLBFA-NVPYSNMXSA-N 584.789 4.795 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(Cc1ccccc1)CCCC(=O)N[C@H]2Cc1ccccc1 1857702447 BOSKRGWBIPENEU-WNJJXGMVSA-N 628.799 4.992 0 50 KJAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857705332 CLSUJFWUBWNVTR-DEOSSOPVSA-N 504.606 4.763 0 50 KJAA COCCCNC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc3c(cc12)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3NC(C)=O 2049252014 YLKSTUIFADLLRA-MHZLTWQESA-N 614.695 4.971 0 50 KJAA C[C@@H](c1ccc(F)c(Br)c1)n1cc([C@@H]2CCN(C(=O)[C@]3(O)CC(=O)Nc4ccc(Br)cc43)[C@H](C)C2)nn1 2325836879 YBTGPGOFXOMEPQ-FJLFGMHJSA-N 635.332 4.876 0 50 KJAA CCc1ccc(F)c(/C=c2\s/c(=C\C(=O)c3ccc(C(C)(C)C)cc3)n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)c1F 2325837692 TZGJMYHSLCUQEO-LHOQWMTFSA-N 648.772 4.916 0 50 KJAA COc1cccc(/C=C/c2cc(C(=O)NC[C@H]3[C@H](C)N(C)CCN3C)c3cc(Br)ccc3n2)c1 2325856013 YYWKMPCNMFYBRE-XPHTUUDFSA-N 523.475 4.540 0 50 KJAA C[C@]12C=C/C(=N\OCC(=O)NCC3CCC(C(=O)O)CC3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 257372742 NTTXCEDJMLRTGI-GGDCWLJASA-N 512.691 4.856 0 50 KJAA COc1ccc([C@H](CC(=O)NCCN(C)C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1848443339 IMFWUOLKPOAECO-LVXARBLLSA-N 566.695 4.788 0 50 KJAA CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)c2)cc1 2325706093 ODSVSWNVYCFPRG-UHFFFAOYSA-N 627.829 4.908 0 50 KJAA CCC(CC)N1C[C@H](C(=O)N2CC(NC(=O)[C@H]3C[C@]3(C)c3ccc(F)c(F)c3)(c3ccc(Br)cc3)C2)CC1=O 2325831400 GQQBJSCURMHWKM-WPGLZZBSSA-N 602.520 4.896 0 50 KJAA COc1ccc(CCNC(=O)CSc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1OC 1067251 YRMJNJJIEWMMLC-UHFFFAOYSA-N 524.668 4.559 0 50 KJAA CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 1208036 OZTHOPWIPXSHMG-UHFFFAOYSA-N 503.418 4.677 0 50 KJAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O 1425673 XNCBOLWVYADRSQ-DEOSSOPVSA-N 546.023 4.641 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(SC)cc2)C[C@H]1C 888088555 FWFWAJBPPRBUML-UDQJOSRYSA-N 610.088 4.561 0 50 KJAA CSCC[C@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc(-c2cccnc2)no1 1776111704 MCPBZJQPRLZDSN-FQEVSTJZSA-N 516.579 4.960 0 50 KJAA O=C(Nc1cccc(I)c1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 1162718 JNTWYLYWPMULIK-UHFFFAOYSA-N 525.195 4.635 0 50 KJAA COc1cc(CN(C(=O)c2ccc(F)cc2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 14998012 HJWZUYYLZCRPOY-QFIPXVFZSA-N 511.619 4.532 0 50 KJAA COc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3Cl)n2C[C@@H]2CCCO2)cc1 20357294 QCDLUBRMEOXEOD-IBGZPJMESA-N 503.024 4.737 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253397811 BQLVYKBRVKKALB-XPUOUFJMSA-N 635.802 4.989 0 50 KJAA biogenic CCOc1cc(CNC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)c3ccccc3oc2=O)ccc1OC 253471160 MXIIIFHXTHQHLN-OAQYLSRUSA-N 563.603 4.770 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3n[nH]c(-c4c[nH]c5ccccc45)n3)c(=O)cc1[C@H](NC(C)=O)CC2 888090746 QTGMVOMVUHPMDM-AREMUKBSSA-N 651.724 4.960 0 50 KJAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3ccc(C)s3)CCCNC2=O)N(C(=O)c2c(-c3ccccc3)noc2C)C1 1704316618 XOMMVXGOTAWNNA-NSOVKSMOSA-N 699.830 4.863 0 50 KJAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)NCc1cccc(Cn2cnc3ccccc32)c1 2325775603 PDFKPQPNYQRWTO-HSZRJFAPSA-N 543.635 4.876 0 50 KJAA Cc1c(Cl)cccc1NC(=O)C[C@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=S)N1Cc1ccncc1 8450828 IHYYRWKSOHQRQQ-QHCPKHFHSA-N 508.047 4.641 0 50 KJAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)C2 11788566 KJWGELKHGPLOQI-UHFFFAOYSA-N 520.607 4.961 0 50 KJAA CSc1ccc2cc(CNCCn3nc(C)cc3C)c(=O)n(Cc3cc4c(cc3Cl)OCO4)c2c1 12279771 UYZPCKFISXOQHB-UHFFFAOYSA-N 511.047 4.757 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1Br 100212987 KLDFSELVKVENIR-UHFFFAOYSA-N 549.443 4.617 0 50 KJAA COC(=O)C[C@@H](c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089477 GCOCUPCJLPCSGB-IBGZPJMESA-N 515.488 4.802 0 50 KJAA COc1ccc(-c2cn(Cc3nn4c(c3C(=O)NCc3ncc(-c5cccc(Br)c5)o3)CCC4)nn2)c(F)c1F 2325835706 RRYJWZBHKVBDBU-UHFFFAOYSA-N 610.419 4.770 0 50 KJAA O=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)[C@H]1Cc2ccccc21 2325874455 NDHJCWJJMJLFEO-DEOSSOPVSA-N 536.606 4.688 0 50 KJAA O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 999545 UTDNFSHITUPIRW-JYJNAYRXSA-N 532.792 4.880 0 50 KJAA O[C@@H](Cn1nnc2ccccc21)Cn1c2ccc(I)cc2c2cc(I)ccc21 6475506 NJMQAEVOXDULBH-OAHLLOKOSA-N 594.194 4.810 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2)cc1OC 16188680 FWFMEBVDEWUKQL-UHFFFAOYSA-N 509.411 4.766 0 50 KJAA O=C(N[C@H](Cc1ccc(O)c(I)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 100233765 ZRJAMVZQFHAZAE-OAQYLSRUSA-N 529.330 4.531 0 50 KJAA CSc1ccc2cc(CN(C[C@H]3COc4ccccc4O3)C(=O)c3cncs3)c(N3CCOCC3)nc2c1 102269352 UDRGIGCNSFFZQG-NRFANRHFSA-N 548.690 4.732 0 50 KJAA COc1ccc(CCNC(=O)CC[C@H]2CN(C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1 102707456 OTOJRRIGBARFTK-BFGHFXMOSA-N 584.780 4.953 0 50 KJAA COc1cc(/C=N/NC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)ccc1OC(=O)c1ccccc1I 150477498 UYLMBEVURMRJNR-ALQBTCKLSA-N 647.469 4.917 0 50 KJAA CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCC(C)C 888088931 XZLUJRROVXXOPZ-UKILVPOCSA-N 553.700 4.606 0 50 KJAA CCOCC(=O)N1CCC(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)CC1 1775981879 JTRXTIULQLECMW-VMPREFPWSA-N 766.003 4.534 0 50 KJAA COCCCOC1CCN(S(=O)(=O)c2cccc(Cl)c2N2CC[C@H](C3Cc4ccccc4C3)C2)CC1 1875350702 XULKGUKZSNDBFY-QHCPKHFHSA-N 533.134 4.788 0 50 KJAA Cc1cccc(NC(=O)CN2CCN(C(=O)C(=O)N(C)Cc3cc(F)ccc3Oc3ccc(Br)cc3)CC2)c1C 2325834222 FNKQNGMMDGVQPG-UHFFFAOYSA-N 611.512 4.739 0 50 KJAA O=C(c1cocn1)N1CCCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOc2cccc(c2)-c2nccn2CCC1 2356139064 LVJWREBIELANBV-UHFFFAOYSA-N 617.650 4.953 0 50 KJAA CC[C@H](Sc1nnc2c3cc(Br)ccc3n(C)c2n1)C(=O)Nc1nnc(C(C)C)s1 2186401 YYGHGJFSEGYZTC-ZDUSSCGKSA-N 506.455 4.763 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(C)cc1 2854825 KJEMOLBKWYMQOM-PNZYDNNZSA-N 563.031 4.718 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8440372 IQCDCNPLVLYIQN-RISWYLRJSA-N 609.498 4.838 0 50 KJAA CCOC(=O)c1nnn(CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)c1C(=O)OCC 8454967 OTPJPMUYXVMECL-GNDZSFNNSA-N 577.588 4.733 0 50 KJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)cc1 8680603 PPGRAHYXEVTJJI-SFTDATJTSA-N 526.519 4.602 0 50 KJAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3nc(SCc4ccccc4)ncc3Cl)cc2)nc(C)n1 59630561 ZNEXISSGYNBFGI-UHFFFAOYSA-N 541.058 4.882 0 50 KJAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)[nH]1 67514821 PWRQGTROBCUBKZ-QGZVFWFLSA-N 509.532 4.907 0 50 KJAA CC(C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O 97971362 GYSCAQFHASJXRS-HBRWQXLPSA-N 783.963 4.913 0 50 KJAA in-vitro CCCCCC[C@H](C)C/C(C)=C\[C@@H](/C=C(C)/C=C/[C@H](O)C(C)(C)c1cc(=O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(O)o1)CO 136343360 VMIZPSIJERGBNI-KKPJWDTASA-N 606.797 4.582 0 50 KJAA biogenic,in-vitro CC(=O)c1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(OCC5CC5)cc(c4)C(=O)NCCC(=O)N[C@@H]3C2)s1 1616092135 PTNQULVDHKEEOZ-IZLXSDGUSA-N 617.724 4.581 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(SC)cc1 2987138 BIGXQVXJFLKGLH-SJJVXOANSA-N 530.671 4.682 0 50 KJAA COc1cc(CN(C[C@H]2CCCO2)C(=O)CSc2ccccn2)ccc1OC1Cc2ccccc2C1 12098531 MWXFYFZIBRLZOJ-XMMPIXPASA-N 504.652 4.936 0 50 KJAA Cn1ncc(Br)c1C(=O)N(C(=O)c1c(Br)cnn1C)c1nc2ccccc2n1Cc1ccccc1 50861474 GXXOXAOGYNJKPC-UHFFFAOYSA-N 597.271 4.564 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 252571487 YAPPVSQLPICUCG-UKILVPOCSA-N 585.767 4.559 0 50 KJAA CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(C(=O)Nc4ccc5ccnc(O)c5c4)c3c2)cc1 1875350813 BBXZKGYMDLRXJU-UHFFFAOYSA-N 530.562 4.646 0 50 KJAA NC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2O)sc2c1CCCC2 1875351585 BBWHCASALALKDW-UHFFFAOYSA-N 562.431 4.786 0 50 KJAA NS(=O)(=O)c1ccc(Sc2ccccc2C(=O)Nc2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1 2325853535 SSOHWEJUOZPZRK-UHFFFAOYSA-N 543.626 4.534 0 50 KJAA O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1 3986669 VAVXGGRQQJZYBL-UHFFFAOYSA-N 591.479 4.746 0 50 KJAA in-vitro Cc1nn(CC(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)c(=O)c2ccccc12 14996781 LNAVOAPXVGFVBM-RUZDIDTESA-N 517.651 4.596 0 50 KJAA CCCCOC(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 15931519 TXUGQGKZDGWGRC-UPFYTXMWSA-N 501.425 4.932 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 101131085 FSCYPHYXKKLAOY-RYOBIWAXSA-N 554.624 4.516 0 50 KJAA Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408654131 JPVNILYIWYMZLN-LBPRGKRZSA-N 500.176 4.599 0 50 KJAA CN(C)Cc1ccc(-c2ccccc2C(=O)N2CCC(C(=O)NCc3cn(-c4ccc(Br)cc4)nn3)CC2)cc1 2325830641 NNQRSSIJHVVZGF-UHFFFAOYSA-N 601.549 4.927 0 50 KJAA COC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2c2ccccc2)sc2c1CCCC2 2785934 KZHSRAAAMRFKFQ-DEDYPNTBSA-N 549.678 4.571 0 50 KJAA COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC[C@H]2CCCO2)cc1 33358296 PVBVLRSSRJNQGK-IQDKPADRSA-N 525.399 4.784 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cccc(OCCO)c3)cnc2n1Cc1ccco1 102179005 LAZIEOMRMPXSSA-UHFFFAOYSA-N 540.576 4.700 0 50 KJAA CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=Cc4ccccc4N23)cc1 245246054 GSMRCWXPZWMLMS-HPNWTYDNSA-N 555.590 4.863 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(Cc1cccc(C(=O)O)c1)CCCC(=O)N[C@H]2Cc1ccccc1 1775978071 AXISDAFKSSGURI-WNJJXGMVSA-N 672.808 4.691 0 50 KJAA Cc1ccc(-n2nc(C)c3cc(C(=O)N4CCN(C(C)(C)c5cn([C@H](C)c6c(F)cc(F)cc6F)nn5)CC4)sc32)nn1 2325836371 KTZQZYHPMBTHHE-GOSISDBHSA-N 609.682 4.805 0 50 KJAA Cn1cc(C(=O)N2CCC(Cc3cn([C@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)CC2)c(-c2ccc(F)cc2F)n1 2325846663 MDBMPPWHZZAUIZ-SANMLTNESA-N 624.490 4.792 0 50 KJAA COc1ccc(Cl)cc1C(=O)N1CCCCN(C(=O)c2cnccn2)CCCOc2cccc(c2)-c2nccn2CC1 2356135023 MPHRDUXZWQVKDX-UHFFFAOYSA-N 589.096 4.850 0 50 KJAA CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 8892211 USOOSUCQAHQJJY-AFGJWPEXSA-N 501.586 4.770 0 50 KJAA COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br 19792474 NHXPWCPRPDWGLG-UHFFFAOYSA-N 501.446 4.554 0 50 KJAA CCOC(=O)[C@@]1(Br)[C@H](c2ccccc2)[C@@](Br)(C(=O)OCC)[C@@](C)(Br)N[C@@]1(C)Br 245254853 CPKBQOWOKDFJPW-TWCXGBNFSA-N 649.012 4.989 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 253414276 WYOAMRMYPCSTIP-ZKZZIZGSSA-N 635.802 4.843 0 50 KJAA biogenic Fc1ccc(-c2cn3nc(N4CCN(Cc5nc6cc(Br)ccc6o5)CC4)sc3n2)cc1 1875352248 YNTSAQJVRCRBBC-UHFFFAOYSA-N 513.396 4.823 0 50 KJAA CC(C)N1C(=O)c2ccc(C(=O)N3CC[C@H](c4cn(-c5ccc(Cl)c(Br)c5)nn4)C[C@H]3C)cc2S1(=O)=O 2325830044 YUNUBTCYAVAOBM-CVEARBPZSA-N 606.930 4.644 0 50 KJAA C[C@H]1CN(C(=O)c2cnn(-c3cccc(Br)c3)c2)C[C@@H](C)N1Cc1cn(-c2ccc(F)cc2Br)nn1 2325835618 PTSLFWIFLXHMCD-CALCHBBNSA-N 617.321 4.852 0 50 KJAA Cc1ccc(C(=O)N2CC(C)(C)[C@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 2325848830 SSRRTWKXWAJTSO-IEGUWTFLSA-N 639.501 4.883 0 50 KJAA O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1 169698697 PRAAPINBUWJLGA-UHFFFAOYSA-N 571.585 4.550 0 50 KJAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCc3cn(C)c4ccccc34)c(=O)cc1[C@@H](NC(C)=O)CC2 888088266 BZYWXEFAHKUVPF-NDEPHWFRSA-N 626.754 4.906 0 50 KJAA CSc1ccc(Br)cc1CCNC(=O)NS(=O)(=O)c1cc(Cl)c(Cl)s1 2325813452 BQBLGQZJEFTZKV-UHFFFAOYSA-N 504.280 4.770 0 50 KJAA FC(F)(Cl)Oc1ccc(Nc2nc(N3CCOCC3)nc(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1 718805 AZHQZHTXQFACMU-UHFFFAOYSA-N 552.413 4.600 0 50 KJAA COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263585694 LLLOKNQFZHUCEX-XMMPIXPASA-N 521.610 4.739 0 50 KJAA biogenic Cc1ccc(-n2nc(C)c(CC(=O)N3CCO[C@@H](Cc4cn(-c5c(F)cccc5Br)nn4)C3)c2C)cc1Cl 2325830495 KJBRUYQGGILDOF-NRFANRHFSA-N 601.908 4.946 0 50 KJAA CC(C)(C)OC(=O)N1CC(C(=O)N[C@@H](c2cc(F)cc(Br)c2)C2CC2)(n2cc(-c3ccc(N)c(F)c3)nn2)C1 2325836450 MXZWHISTXFREAY-HSZRJFAPSA-N 603.468 4.782 0 50 KJAA O=C(NCCCc1nnc(C2CC2)n1-c1ccccc1)c1c(Cn2cc(-c3cccc(NCc4ccncc4)c3)nn2)nn2c1CCC2 2325836744 UEZVPHHSERFMAC-UHFFFAOYSA-N 639.768 4.964 0 50 KJAA C[C@@H]1NC(=O)CN(C(=O)c2ccccc2N2CCOCC2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356136350 QVBNEMNMCIBXPK-LQJQRVQGSA-N 749.919 4.954 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccccc1 826066 MLMQPBXJVGMWCG-UHFFFAOYSA-N 510.637 4.600 0 50 KJAA C[C@H](CCCC(C)(C)O)NCc1cc2ccc(Cl)cc2n(CCS(=O)(=O)c2ccccc2)c1=O 20362936 DPPAIKKJQHXXHP-LJQANCHMSA-N 505.080 4.548 0 50 KJAA CCOC(=O)c1sc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)nc1C 206243622 CVJSAKVSTWIQJK-AMGIVPHBSA-N 652.770 4.880 0 50 KJAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(OCc2ccccc2)cc1 239128715 KQXIQWNCTISJHB-WWDUEFBESA-N 561.634 4.656 0 50 KJAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21 239310136 IFOCJWWLDDANEK-AFGMJMGASA-N 524.576 4.966 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2ccccn2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775984249 LCUJHPYKOUIXLL-UIOOFZCWSA-N 673.865 4.968 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)/C=C/c4ccccc4)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 150656529 DTAZMLQXZCOWSY-ZAIBENJVSA-N 646.677 4.839 0 50 KJAA COC(=O)C[C@@H](c1cccc(O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253411358 ONKITAOSKQEMNC-UBOZLPQGSA-N 661.704 4.937 0 50 KJAA biogenic COc1cccc(CN2CC[C@@]34C(=O)N(Cc5cn(nn5)CCCOc5cccc(c5)[C@H]23)c2ccccc24)c1 952856327 YOWVZJKXTSAEGD-SMCANUKXSA-N 521.621 4.501 0 50 KJAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)CCn3ccc(C)n3)cc12 101508832 KWQXTRTVAXGLFJ-UHFFFAOYSA-N 557.651 4.705 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NC[C@H](CC(=O)NCC3CC3)CC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088640 JYGWOOBECLIQPH-NVQXNPDNSA-N 579.738 4.854 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)c1nnc3n1CCCCC3)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857688888 WXBULQRNJYIFJQ-XNMGPUDCSA-N 557.695 4.780 0 50 KJAA Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCN(C(=O)COc3ccccc3C)CC2)cc1 1857800249 YVYLXJDNONYUEZ-UHFFFAOYSA-N 537.663 4.580 0 50 KJAA CCc1nc(C(=O)N2CC[C@@H](c3cn([C@H]4CCCN(c5ccc(OC)cc5)C4=O)nn3)C2)nn1-c1c(Cl)cccc1Cl 2325836245 HHVMFFWVGBIJDB-KOSHJBKYSA-N 609.518 4.734 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(C(=O)c1ccc3ncsc3c1)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C 2356139780 XPGUDAZCYRYADQ-QTLGCAHFSA-N 669.764 4.902 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 101130430 UVGMXHAOWVBBKJ-NTWBUQQASA-N 570.667 4.908 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 101130720 HPODIMJPGVUORH-SELCLYCASA-N 636.767 4.946 0 50 KJAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]12 245225693 FELUIYKQARLEKP-BYXVQRNISA-N 544.576 4.839 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 1857800779 NYBXKXUWLDLNAX-RTWAWAEBSA-N 523.014 4.591 0 50 KJAA O=C(CCc1ccccc1-n1cc([C@H](O)c2ccc(Cl)cc2F)nn1)N1CCC(Cn2cc(Br)cn2)CC1 2325830659 OAYUXURGITVPJP-HHHXNRCGSA-N 601.908 4.972 0 50 KJAA Cc1c(NC(=S)N[C@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 100683446 YMJGBXLKWDYQTP-IBGZPJMESA-N 591.746 4.660 0 50 KJAA CCOC(=O)[C@H](Cc1cc(OC(=O)OC(C)(C)C)ccc1[Sn](C)(C)C)NC(=O)OC(C)(C)C 169982565 QHEAHTMGSOBFCJ-FXAGWRDUSA-N 572.287 4.545 0 50 KJAA O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 245240271 PGKSFOBXHNEJOC-YTEUAAESSA-N 503.583 4.999 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3cc(F)cc(Cl)c3)C[C@@H]21 1875239889 QJRKPCNJVKQGQH-FCHUYYIVSA-N 524.976 4.585 0 50 KJAA C[C@@H](NC(=O)c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O)c1cccs1 23158450 FGPBRUQJDUIXJD-JOCHJYFZSA-N 512.679 4.835 0 50 KJAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)N2CCC[C@H](CCn3cc(-c4cc(Cl)cc(Cl)c4)nn3)CC2)cc1C 2325836841 WZQWVWUGBWAREL-GOEWEAILSA-N 620.603 4.712 0 50 KJAA COc1ccc([C@H](C)C(=O)NC2(c3ccc(Br)cc3)CN(C(=O)[C@@H]3Cc4ccc(Cl)cc4C(=O)O3)C2)cc1F 2325846279 CPJVLGHZMAYZHJ-LMKMVOKYSA-N 615.883 4.989 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4cc(C)cc(C)c4)c3)c(=O)n2[C@@H]1c1ccccc1 2108805 JZPYJQONVDCMCM-USDTVRPUSA-N 554.668 4.613 0 50 KJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccc(-n5cccn5)cc4)cc3N2)cc1OC 2800791 KVJWWMPSQOYBIO-AUSIDOKSSA-N 526.519 4.676 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2[C@H]1c1ccc(OC)cc1 101128943 NQQXGTCPZDQSDT-DBLMTGOPSA-N 582.707 4.721 0 50 KJAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)n[nH]1 102681346 AMPFELSUNFKBNE-IBGZPJMESA-N 528.560 4.877 0 50 KJAA COc1ccc(OC)c(-n2c(S)nc(=O)c(C(c3ccc(OC)c(CN4CCCCC4)c3)c3c(O)n(-c4cc(OC)ccc4OC)c(S)nc3=O)c2O)c1 150448929 SJSZUVFKZKJPBS-UHFFFAOYSA-N 775.906 4.976 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)c1c(-c3ccccc3)noc1C)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704317460 IWGPIRIXLUQYGK-UODIDJSMSA-N 558.679 4.615 0 50 KJAA COc1ccccc1-c1noc(CCCC(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)n1 1857688906 GCGPCIFXJFBRGE-DEOSSOPVSA-N 546.668 4.693 0 50 KJAA COc1ccc2cc1OCCN(C(=O)c1[nH]c3c(c1C)C(=O)CCC3)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857724284 SUOVPZNGCVEGHZ-UHFFFAOYSA-N 595.700 4.570 0 50 KJAA Cc1cc(C)c(N2C[C@@H](C(=O)N3C[C@H](C)N(Cc4cn(CCc5ccc(OC(F)(F)F)cc5)nn4)[C@H](C)C3)CC2=O)c(C)c1 2325843305 AUTHDSTVYGJYFG-GSLIJJQTSA-N 612.697 4.819 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)N[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)C1 2325843357 CKGLATKDBPCHHC-FCHUYYIVSA-N 628.431 4.950 0 50 KJAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)c1 1129416 ZEOBYOOMUQSVJW-UHFFFAOYSA-N 595.699 4.890 0 50 KJAA CCOC(=O)C1=C(C)N=C2S[C@@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1 1220150 HQOBZYOPKFTLLE-PZJWPPBQSA-N 515.429 4.892 0 50 KJAA CC[C@]1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnc(SCC(=O)N3CCCCC3)n21 1421842 PCDLIPLDHUISKE-SSEXGKCCSA-N 527.694 4.935 0 50 KJAA CCNS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 2841402 FBWQFFKWBPADOH-CQSZACIVSA-N 510.563 4.580 0 50 KJAA Cc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCOCC4)cc32)cc1C 3058670 FTXYJWZEIKBCKN-UHFFFAOYSA-N 501.608 4.526 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1 16711810 ZJRYOULSRQLONL-OWXSRONMSA-N 500.645 4.673 0 50 KJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226890492 IFYYYSKSSMBLCP-OYUWMTPXSA-N 502.567 4.934 0 50 KJAA Cc1cccc(OCC(=O)N2CCN(C(=O)C(=O)N[C@H](c3ccccc3)[C@@H]3C[C@@H]3c3ccc(Br)cc3)CC2)c1C 2325846084 YPWWUIBTCVKAEN-YCVRVPNXSA-N 604.545 4.777 0 50 KJAA CCOC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccccc1 827435 RJEOTYAVVAKHEY-XTJBDQBJSA-N 502.405 4.796 0 50 KJAA CC(=O)Nc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1142398 JXDJCEOICSCHQQ-UHFFFAOYSA-N 506.411 4.781 0 50 KJAA CCOC(=O)c1c(N[C@@](NC(=O)c2ccco2)(C(=O)OC)C(F)(F)F)sc(-c2ccccc2)c1C 2191928 KJEJKYQCVMRPDI-QFIPXVFZSA-N 510.490 4.767 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(Cl)c(Cl)c2)cc1 2880149 XMRIQMLOYWFGPG-UHFFFAOYSA-N 559.475 4.934 0 50 KJAA Cn1c(SCc2ccccc2F)nnc1[C@H](Cc1ccccc1)NC(=O)Cc1ccc2c(c1)OCO2 12281534 SLCOBJHCSLJGGV-QFIPXVFZSA-N 504.587 4.618 0 50 KJAA CC(C)(c1ccc(NC(=O)CSc2nnnn2-c2ccccc2)c(O)c1)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2)c(O)c1 150353247 LIFVTZBVBUTUAH-UHFFFAOYSA-N 694.803 4.837 0 50 KJAA O=C1OC2(CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CN1S(=O)(=O)c1ccccc1Cl 263639931 OXWQZXRFAJTQJA-UHFFFAOYSA-N 510.321 4.587 0 50 KJAA O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccc3cc(Br)ccc3c2)CC1 2325823406 REPWRRGOXBJURU-UHFFFAOYSA-N 511.372 4.587 0 50 KJAA C[C@H]1CN(C(=O)c2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)cc2)C[C@@H](C)O1 2325834253 GAUXIONAAMGOAS-ANSQWYIGSA-N 602.540 4.997 0 50 KJAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(C)(=O)=O 1128704 OJHYWCNIXIGDGX-UHFFFAOYSA-N 517.607 4.737 0 50 KJAA COC(=O)c1cccc(O[C@H](NC(=O)c2ccc(C)cc2)C(Br)(Br)Br)c1 1232317 LYTFNUYAKBSKKJ-KRWDZBQOSA-N 550.041 4.755 0 50 KJAA CCn1c(SCCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1Br 2881745 MISDKJNXAWVLSB-OAHLLOKOSA-N 502.438 4.672 0 50 KJAA Cc1c(C(c2cc(Cl)ccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4020782 DILWNRDKPPRYLQ-UHFFFAOYSA-N 515.013 4.821 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 4558563 PKCOUVYVWQMQMN-UHFFFAOYSA-N 710.944 4.505 0 50 KJAA Cn1cc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)c2ccccc21 14535228 AVVJYDUTUVKLLF-UHFFFAOYSA-N 507.638 4.615 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3cccc(C)n3)cnc2n1CCCc1ccccc1 14742551 FTOJDIGCDSYAQV-QFIPXVFZSA-N 527.625 4.746 0 50 KJAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)ccc2-3)C1 18056901 BCMIVSGKFAMICG-XSDIEEQYSA-N 516.729 4.591 0 50 KJAA CSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccc(Br)cc1-2 59587161 LQXFWORTDMJYSU-IBGZPJMESA-N 521.780 4.849 0 50 KJAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(Cc3ccc(OC)c(OC)c3)C2)cc1OC 102385981 SEQKREQNIKVCOK-RRPNLBNLSA-N 587.717 4.603 0 50 KJAA CCOC(=O)C1=C(CSc2nnc(-c3ccccc3F)n2-c2ccc(C)cc2)NC(=O)N[C@H]1c1ccco1 138427152 UBHLQWIDDDTMGD-QHCPKHFHSA-N 533.585 4.938 0 50 KJAA COCCn1cc(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c2cc(OC)ccc21 1857526308 ZBXFUXCCDUEBOY-UHFFFAOYSA-N 517.538 4.702 0 50 KJAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(C(=O)N3CCC[C@@H]3c3ccccc3)cc2)cc1OCC 1875337469 VJGHOLIFALYOFR-RUZDIDTESA-N 515.610 4.830 0 50 KJAA O=C(c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1)N1CC(O)(CCc2cn(Cc3cn4cc(Cl)ccc4n3)nn2)C1 2325830685 OKJSPIJOWQFAET-UHFFFAOYSA-N 603.470 4.546 0 50 KJAA Cc1cc(F)ccc1[C@H]1C(=O)NCCN1C(=O)[C@]1(n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CCN(C(=O)OC(C)(C)C)C1 2325831062 YMWFOFSTAWXMEC-OUTSHDOLSA-N 617.509 4.735 0 50 KJAA COc1cccc(NC(=O)Cc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)c1 1079819 HMFWIDDTJGIUKJ-UHFFFAOYSA-N 517.636 4.927 0 50 KJAA CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC 1127658 PTHIFVWCWYGBTP-FQEVSTJZSA-N 506.536 4.502 0 50 KJAA O=S(=O)(Nc1ccccc1O)c1ccc2oc3ccc(S(=O)(=O)Nc4ccccc4O)cc3c2c1 3640351 AGAHHLPJDRZCPW-UHFFFAOYSA-N 510.549 4.599 0 50 KJAA C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@@]1(C)O 15262612 BKGUPIVDQHHVMV-TWJXSMCESA-N 514.571 4.610 0 50 KJAA biogenic,in-vitro CCOC(=O)C1CCN(c2nc(-c3ccc(SC)cc3)ccc2C(=O)NCC2(O)CCCCC2)CC1 19110735 CAHIMHFSCSSOHV-UHFFFAOYSA-N 511.688 4.675 0 50 KJAA CCOC(=O)[C@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N(C)Cc2nonc2C)C1 20254933 BMDQKKSLDHTUJN-SFHVURJKSA-N 519.627 4.706 0 50 KJAA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(C)(C)C)cc4)c(=O)n32)ccc1OC(C)=O 101129365 DQEMSLTVGVXJBG-PIXWUVMMSA-N 576.715 4.666 0 50 KJAA COc1ccc(NC(=O)CC[C@H]2CN(Cc3cccnc3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1OC 106423750 MWASMVBQKYIVEI-LBNVMWSVSA-N 561.702 4.670 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3nc(C)cs3)c(=O)cc1[C@H](NC(C)=O)CC2 206229501 JCKWNCJDWGASDY-GGAORHGYSA-N 612.774 4.800 0 50 KJAA O=C(c1cccc(N2CCNC2=O)c1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 299783452 ZKRXQBGHBSAVGG-MHZLTWQESA-N 517.601 4.798 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(O)cc1 888089934 QJKZCLRNEZKQHD-IZRIWUHASA-N 539.968 4.914 0 50 KJAA COc1ccc(-c2n[nH]c(NC(=O)[C@@H](CCSC)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n2)cc1 888090043 XLYKEXMJOGDHRK-XNMGPUDCSA-N 688.807 4.829 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCn2ccccc2=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775983108 YBMWAHIUFVSXMY-SVBPBHIXSA-N 717.918 4.511 0 50 KJAA Cc1ccc(Cc2ccccc2C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)cc1 1875240460 SSKQTKNGYVXBTE-MHZLTWQESA-N 511.666 4.618 0 50 KJAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875242140 OPOWHGKLOPUJPX-QFIPXVFZSA-N 522.045 4.941 0 50 KJAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)CC1 1875328174 CULLJPAPUCZLIM-UHFFFAOYSA-N 500.848 4.524 0 50 KJAA COC(=O)[C@H](NC(=O)c1ccc(C)cc1-n1cc([C@H](O)c2ccc(Cl)cc2)nn1)c1ccc(C)c(C)c1 1875340622 KWBHBXKFXXUBOZ-CLJLJLNGSA-N 519.001 4.572 0 50 KJAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1 2325713451 RFWJDBYSWAZZIC-UHFFFAOYSA-N 513.884 4.744 0 50 KJAA CCc1nc2cc(F)ccc2cc1C(=O)N(CCc1cncs1)[C@H](C(=O)NC1CC1)c1c(Cl)n[nH]c1C 2325823241 LGNIZLZVFKASJW-QHCPKHFHSA-N 541.052 4.783 0 50 KJAA CC(C)(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ccccc2c1)c1cccc(-c2nn[nH]n2)c1 2325871204 BOMZDSGCYAUTBV-NDEPHWFRSA-N 543.631 4.894 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 647069 NFJYYQFAOLYOKM-MSOLQXFVSA-N 511.346 4.586 0 50 KJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccc(-n5cccn5)cc4)cc3N2)cc1OC 2800789 KVJWWMPSQOYBIO-XXBNENTESA-N 526.519 4.676 0 50 KJAA O=C([C@H](c1ccccc1)C1CCCC1)N1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 11790211 DAPHGLUPMSESIE-HHHXNRCGSA-N 508.622 4.500 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100838034 LSWJMEBYEDYYDZ-XSZPGNIMSA-N 579.472 4.829 0 50 KJAA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc5ccccc45)c(=O)n32)ccc1OC(C)=O 101129340 DRZSENPWFSPKNA-KEPJHFNWSA-N 570.667 4.522 0 50 KJAA CCOC(=O)C1=C(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)NC(=O)N[C@H]1c1ccco1 136478034 CGPQRCSSGPAYGJ-DEOSSOPVSA-N 549.678 4.730 0 50 KJAA COC(=O)C1(n2cc(-c3c(Cl)cccc3Cl)nn2)CCN(C(=O)c2cc(=O)n(C)c3ccc(Br)cc23)CC1 2325832829 RPJKNNDAJVGZGH-UHFFFAOYSA-N 619.303 4.671 0 50 KJAA Cc1ccc([C@H](O)[C@H](C)n2cc(-c3cnn4c3CN(C(=O)c3cnn(-c5ccc(Br)cc5)c3C)CC4)nn2)cc1 2325835342 JJOKIEPVYGHCPB-WTYVLRPYSA-N 601.509 4.657 0 50 KJAA CN1CCN(CCN(Cc2ccc(Br)cc2F)C(=O)c2ccc3c(=O)n(-c4cccc(Cl)c4)c(O)nc3c2)CC1 2325835916 XYXQNJHZZMNJJM-UHFFFAOYSA-N 628.930 4.536 0 50 KJAA CC(C)OC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CC[C@H](C)C2 2745395 REHJOAILMHYRET-JTQLQIEISA-N 505.445 4.645 0 50 KJAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 3053019 BMDFHDHFYCTXAD-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(I)cc1C 9601357 QSSOOFCAPPHIRA-UHFFFAOYSA-N 522.412 4.829 0 50 KJAA O=C(Nc1ccc(I)cc1)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1 97990138 HXFPKCAXHSYMFZ-UHFFFAOYSA-N 604.207 4.949 0 50 KJAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1 1857708144 HSDKWTUJDBTKKS-FCHUYYIVSA-N 575.040 4.929 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)c2csc(=Nc3cc(F)cc(F)c3)[nH]2)C1=O 1875318780 WEKNRURHCSBBCA-GOSISDBHSA-N 535.414 4.892 0 50 KJAA O=C(COc1ccc2cc(Br)ccc2c1)N1CCN(Cc2cn(-c3ccc(Cl)c(Br)c3)nn2)C(=O)C1 2325836207 GFZGJQQAFKAOSI-UHFFFAOYSA-N 633.728 4.849 0 50 KJAA COc1ccc(CCC(=O)N2CCCCN(C(=O)c3cocn3)CCCn3ccnc3-c3cccc(c3)OCC2)cc1OC 2356136909 AXCWCEYEEKAARN-UHFFFAOYSA-N 601.704 4.722 0 50 KJAA COc1ccc(CN2C[C@@H](COc3cccc(C(F)(F)F)c3)C[C@@H](C(=O)N3CCCC3)C2)cc1OC 14542233 AEHPLCJXICPUDI-LEWJYISDSA-N 506.565 4.862 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 101123845 JLMXLQUVOMQMRW-GVMLUORFSA-N 565.047 4.729 0 50 KJAA CC(C)(C)OC(=O)N[C@@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 101683570 MIUPUEUUCRGKIO-SVBPBHIXSA-N 574.630 4.658 0 50 KJAA COC(=O)c1nc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C 206255694 IFMLCGVRIZXVQS-GGAORHGYSA-N 670.810 4.587 0 50 KJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245313061 ZKJXRHVXXVVYBF-VPBXCIAMSA-N 506.002 4.631 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OC(C)C)cc2)C[C@H]1C 888090114 CKUMGTNRNQAMNX-FWODQKMASA-N 622.074 4.626 0 50 KJAA O=C1CCCN1Cc1nnc(N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1CC1(c2ccc(F)cc2F)CC1 1875346681 LNKYWNJUTALIGO-HSZRJFAPSA-N 535.595 4.523 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@@H](c4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)C[C@@H]3C)CC2)cc1 2325829706 QGPPDGWWCCBCFV-VQTJNVASSA-N 626.010 4.637 0 50 KJAA CCOc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 1208172 VWFMYQDACXDAPX-UHFFFAOYSA-N 517.445 4.720 0 50 KJAA CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(Br)cc1 2805658 NJNFBNXMBZJKPJ-UHFFFAOYSA-N 530.415 4.960 0 50 KJAA Cc1ccc(-c2nn(CC(=O)NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 33354835 VSILYUGWCLYFCD-UHFFFAOYSA-N 611.768 4.706 0 50 KJAA biogenic,in-vitro Cc1cc([C@@H](C)n2cc(C3(O)CN(C(=O)c4cn(-c5ccc(Br)cc5)nc4C)C3)nn2)ccc1Br 2325830818 RROWXIPUCNYZKU-QGZVFWFLSA-N 600.315 4.559 0 50 KJAA Cc1ccc(S(=O)(=O)NCc2cn([C@@H]3CCC(C)(C)N(C(=O)Cc4c(C)cc(C)c(Br)c4C)C3)nn2)cc1 2325831699 ODBWICZLQLHVST-HSZRJFAPSA-N 602.599 4.938 0 50 KJAA Cc1cc(N2CCC[C@H](NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)C2=O)ccc1Br 2325845023 XECPSVCWWUXSPH-VWLOTQADSA-N 604.954 4.914 0 50 KJAA CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3(C)C)cc2)c1 2325847800 RBQUKVPUJNSJMN-UHFFFAOYSA-N 603.572 4.915 0 50 KJAA 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635.739 4.764 0 50 KJAA COc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2cc(OC)c(OC(F)F)c(OC)c2)c1 1875303503 AWSGDABYOGIAPW-UHFFFAOYSA-N 502.470 4.584 0 50 KJAA CC(C)C[C@H]1NC(=O)CN(C(=O)CCc2ccc(-c3cccs3)o2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533246 HJGYOTFBJYITJF-HHHXNRCGSA-N 617.772 4.763 0 50 KJAA Cn1cc(N(C(=O)c2ccccc2)[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)C2CCN(C3CCCCC3)CC2)cn1 2325826651 IGVONSGQTWKOJK-SSEXGKCCSA-N 557.695 4.890 0 50 KJAA Cc1cc(C)c(C)c(OCCC(=O)N2C[C@H](C)N(Cc3cn([C@@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)[C@H](C)C2)c1 2325848074 ZRBQFGNAHHHVLW-AWVRMFGXSA-N 623.596 4.834 0 50 KJAA CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(=O)CCCCCCCN)[C@H]1C 2382215000 MCVQOARFDZLCRN-TWVHRYOLSA-N 587.765 4.509 0 50 KJAA CC(=O)Nc1ccc(N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 1187830 KKSPOBCJSZUSFQ-MRXNPFEDSA-N 526.589 4.788 0 50 KJAA COc1ccc(Br)cc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)N=C2SCCC(=O)N21 3640244 JFYIDELXKIDBFX-NRFANRHFSA-N 501.402 4.851 0 50 KJAA 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COc1ccc(CN2C[C@@H](COc3cccc(C(F)(F)F)c3)C[C@@H](C(=O)NCC[C@H]3CCCN3C)C2)cc1OC 102133280 QGAHIFNIGRPQCC-JBRSBNLGSA-N 563.661 4.840 0 50 KJAA CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F 203428187 AEJACXAFHXBVHF-UHFFFAOYSA-N 569.682 4.833 0 50 KJAA in-vitro COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)Nc2cc(Cl)ccc2OC)N2C=Cc4ccccc4[C@@H]32)cc1 245309649 DSHVRJVWSJFLAQ-ROXDYWFKSA-N 529.980 4.511 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@@H](NC(=O)OC[C@@H]2[C@H]3C=CC=C[C@H]3[C@H]3C=CC=C[C@H]32)C(=O)O)c(C)c2c1OC(C)(C)C2 521290335 CNVDMZSITINVNW-WHOALZMRSA-N 666.841 4.824 0 50 KJAA CCN1CCN(C(=O)c2cc(-c3ccccc3)on2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857726236 YNKYXORSJGNSSD-XMMPIXPASA-N 656.784 4.616 0 50 KJAA O=C(CS(=O)(=O)Cc1cccc(Br)c1)N1CCC(Cc2cn(Cc3ccc(Cl)cc3Cl)nn2)CC1 2325836098 CPUOGOWRZQDULW-UHFFFAOYSA-N 600.366 4.792 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc(I)c1 3053138 VETMKPBKHLXYHZ-AWEZNQCLSA-N 546.620 4.843 0 50 KJAA CN1CCN(Cc2ccccc2)[C@H](CNC(=O)C(=O)N[C@H](Cc2c(F)cccc2Cl)c2ccccc2Br)C1 2325832366 FZDVXZQTZQOBEK-JIPXPUAJSA-N 601.948 4.574 0 50 KJAA CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccc(C)c(C)c4)cc(C(F)(F)F)n3n2)sc(C(N)=O)c1C 2111509 JVJAVSWPJGZXAT-UHFFFAOYSA-N 545.543 4.930 0 50 KJAA C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 85507930 IBAJNOZMACNWJD-HVUPOBLPSA-N 734.968 4.549 0 50 KJAA biogenic,in-vitro COc1ccc(CCc2nc(NC(=O)[C@@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n[nH]2)cc1OC 888089180 NGOFDYKRKVTNMQ-XTEPFMGCSA-N 746.887 4.956 0 50 KJAA Cc1c(C(=O)N2CC(C)(C)[C@@H]2Cn2cc(CNC(=O)Nc3ccc(Cl)cc3)nn2)c(=O)oc2ccc(Br)cc12 2325831503 ITLGAFHLMBYVTH-QFIPXVFZSA-N 613.900 4.981 0 50 KJAA CN(C(=O)[C@H]1CC[C@@H](n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1 2325836494 OAWYFSNLNJKTFV-FCCDEINASA-N 627.490 4.975 0 50 KJAA C[C@@H](c1ccccc1Br)n1cc([C@@H]2COCCN2C(=O)c2nn(-c3ccc(F)cc3)cc2Br)nn1 2325836848 XDIGJAPSCNMZCJ-NYHFZMIOSA-N 604.278 4.951 0 50 KJAA CCOc1ccc(/C=C/c2cc(C(=O)NC[C@H]3CCC(=O)N3C)c3cc(Br)ccc3n2)cc1 2325855554 FYAIZFGIQNUSFI-BTZGUFSASA-N 508.416 4.917 0 50 KJAA COc1ccc([C@H](NCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1Br 2325860358 DYAYIGMVXYCTLU-AREMUKBSSA-N 535.442 4.573 0 50 KJAA O=C(CCn1cnnc1)N1CCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCn2ccnc2-c2cccc(c2)OCC1 2356135242 VQKZEPONBHHNKA-UHFFFAOYSA-N 638.798 4.818 0 50 KJAA CCCCOc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@@H]3CCCO3)c(Cl)cc2Cl)cc1 12410770 VLXBVYDWCFNRQT-KRWDZBQOSA-N 501.432 4.882 0 50 KJAA CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 16294322 HIMAMNMDJZKFLD-UHFFFAOYSA-N 502.640 4.565 0 50 KJAA O=C(Nc1ccccc1C(=O)O)N[C@@H](OC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl 19800790 FMJVIZOBHMUKMU-HNNXBMFYSA-N 510.555 4.822 0 50 KJAA Cc1c(NC(=S)N[C@@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 97950829 SSMJJBPZNWHKEP-LJQANCHMSA-N 591.746 4.660 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc4c(c3)OCO4)cnc2n1C[C@@H]1CCCO1 102314172 QWWBKCOZFIFURX-NRFANRHFSA-N 528.565 4.595 0 50 KJAA CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)NCc2cn(-c3ccc(C(=O)C=O)cc3)nn2)c2ccc(S(=O)(=O)O)cc21 215868923 CPPSEGLVNJSTIR-UHFFFAOYSA-O 938.096 4.911 0 50 KJAA Cc1cn(Cc2ncc(C(F)(F)F)cc2Cl)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O 263640008 SOGADTGFPJPJNQ-UHFFFAOYSA-N 513.225 4.549 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N[C@H](C)CCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088946 YOZSFBXHOABWOX-BUEREQSYSA-N 587.717 4.801 0 50 KJAA C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]1C(=O)N1CCO[C@H](c2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)C1 2325831712 OTSGHOAGQRMUCF-SSTJULJHSA-N 614.917 4.751 0 50 KJAA C[C@H]1CN(C(=O)c2cnc3scc(-c4ccccc4)n3c2=O)C[C@@H](C)N1Cc1cn([C@H](C)c2c(F)cc(F)cc2F)nn1 2325845848 RWIOKCYSDQHZEW-CEXWTWQISA-N 607.662 4.776 0 50 KJAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cnn1C 674195 LWNHUSFHLDVUPT-HUUCEWRRSA-N 531.764 4.931 0 50 KJAA CCOc1cc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3s2)cc(OCC)c1OCC 10129757 ZXGRRJHCECHRJF-UHFFFAOYSA-N 502.618 4.578 0 50 KJAA COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C(=O)c2csc(C)n2)cc1 14996462 BCUBCAMXAOLKPS-UHFFFAOYSA-N 520.630 4.951 0 50 KJAA CC1(C)Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O 26020766 RZHDQAKIFAATRF-RPBOFIJWSA-N 531.078 4.518 0 50 KJAA NC(=O)C[C@H](C(=O)O)N(C(=O)OCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 219347295 VARYHNBMKBNAJL-HHHXNRCGSA-N 508.574 4.946 0 50 KJAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)[C@@H]21 253409918 MPKIWQLKIHCYCU-OKWBYJIHSA-N 574.722 4.760 0 50 KJAA biogenic COc1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)c(OC)c1 299795911 MZQIAWCBWVOUNO-UHSQPCAPSA-N 582.667 4.804 0 50 KJAA C[C@H](c1ccccc1Br)n1cc(-c2cnn3c2CN(C(=O)[C@H](NC(=O)c2ccco2)c2ccccc2)CC3)nn1 2325832457 IEWPGUZWIFEGRK-XHCCPWGMSA-N 600.477 4.620 0 50 KJAA CCOC(=O)CCNC(=O)[C@H](N(C(=O)CC1(c2ccccc2)CCCC1)[C@H]1C[C@H](Cn2ccnn2)C1)[C@]1(C)CCN1C(=O)OC(C)(C)C 2325850767 HKQKZVQKWXYIBQ-GAWRUYSDSA-N 664.848 4.625 0 50 KJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cc2c(cc1Br)OCO2 1140973 ZQBANRZRBUOQRR-HXUWFJFHSA-N 501.362 4.586 0 50 KJAA O=C(Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(=O)NS(=O)(=O)c3ccccc3Cl)ccc1N2)NS(=O)(=O)c1ccccc1Cl 150388225 OGYGOKJJQSYSGN-UHFFFAOYSA-N 696.572 4.904 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257348273 DATLSYWCILADOV-UVDNHSEFSA-N 504.664 4.887 0 50 KJAA COc1ccc(-c2cn(Cc3nn4c(c3C(=O)N[C@H]3CCN(c5ccc(Cl)cc5F)C3=O)CCC4)nn2)c2ccccc12 2325830220 CCRCGBFPUPKSJU-QHCPKHFHSA-N 600.054 4.626 0 50 KJAA O=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)c1ccc2c(=O)ccoc2c1 2325874608 UGAPPSCJACHAFR-UHFFFAOYSA-N 578.599 4.769 0 50 KJAA COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 1229032 CHFZDZFEGRNZCK-GJZUVCINSA-N 521.411 4.746 0 50 KJAA O=C(NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1 101357514 AYUKBZSHVPTERM-VSGBNLITSA-N 607.729 4.881 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc4[nH]cnc4c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586494 VABWBDJRFCXSQJ-JHOBJCJYSA-N 599.688 4.815 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3nc4ccccc4s3)c(=O)cc1[C@H](NC(C)=O)CC2 409413322 KQLCPKHRIOUJBL-IIBYNOLFSA-N 588.686 4.912 0 50 KJAA COc1ccc(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)c(S(=O)(=O)NC2CCCCC2)c1 1775972117 VTPXVOFHZINSRK-UHFFFAOYSA-N 506.690 4.584 0 50 KJAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)CCSCC2)o1 1776111874 VOPCKMRRTKEPKG-JOCHJYFZSA-N 503.624 4.785 0 50 KJAA CC(=O)N[C@@H](CC(=O)N1CCC[C@H](OCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)C1)c1ccc(C)cc1 1875347054 PTWADFKMEJORAI-OZXSUGGESA-N 544.483 4.717 0 50 KJAA C[C@H]1C[C@@H](c2cn(-c3ccc(Br)cc3F)nn2)CCN1C(=O)c1cc(-c2ccccc2)nc2c1c(O)nc(=O)n2C 2325835804 VKPVLOYBYZSYOC-WMZOPIPTSA-N 618.467 4.592 0 50 KJAA O=C(c1cc(Cl)c2cccc(Br)c2n1)N1CCOC[C@H]1Cc1cn(Cc2cn3cc(Cl)ccc3n2)nn1 2325836016 AAQMIDGHXZEGFM-GOSISDBHSA-N 601.292 4.675 0 50 KJAA Cc1ccc(-n2c(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)nc3cc(Br)ccc32)cc1 2325877524 SVFARCDCUNAGGX-SANMLTNESA-N 550.388 4.641 0 50 KJAA COc1cccc(-n2c(CNC(=O)c3cc(OC)ccc3OC)nnc2SCCc2ccccc2)c1 11912916 STLUBTKCHBPYTD-UHFFFAOYSA-N 504.612 4.558 0 50 KJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N1Cc1ccccc1 226833704 MMARDNUAGBVHGL-HZFUHODCSA-N 540.597 4.501 0 50 KJAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 230190069 JSQUVSBDJKAQBK-PTCCMZDBSA-N 543.410 4.533 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCc4[nH]c5ccc(Cl)cc5c4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585066 DSRNJJDZOMPOQK-VWLOTQADSA-N 631.129 4.995 0 50 KJAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3cnc(C4CCCCC4)nc3)C[C@@H]1NC(=O)CN(C)C2 952856607 CKOMFGMEGGDOFJ-IZEXYCQBSA-N 571.722 4.656 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3ccccc3OCC(=O)N3CCC(C)CC3)C[C@@H]21 1940197586 APCZARAFZVILGP-WUFINQPMSA-N 599.728 4.861 0 50 KJAA Cc1cc(C(=O)N2CCCCN(C(=O)c3nn(C)c(=O)c4ccccc34)CCCn3ccnc3-c3cccc(c3)OCC2)c(C)o1 2356138857 REYCUDMTGJOAMS-UHFFFAOYSA-N 622.726 4.854 0 50 KJAA O=C1[C@H]2[C@H](C(=O)N1c1nccs1)C1(Br)c3ccccc3C2(Br)c2ccccc21 2907582 SIEWRTDAFZHQHT-AJHHTPGJSA-N 516.214 4.553 0 50 KJAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(I)c1 3053118 GWIAJJCYVPFWSG-CQSZACIVSA-N 528.630 4.704 0 50 KJAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 97950673 CEKFAFLZGRPWDA-CYBMUJFWSA-N 522.667 4.970 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccccc3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252527585 CYDOQQAMNQFHQC-GIGWZHCTSA-N 559.663 4.938 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCOC(C)C 252550571 STUGXTCGTMFMHA-QIAHQPDOSA-N 597.753 4.621 0 50 KJAA C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1 1857523602 HIBPKFXWOPYJPZ-UHFFFAOYSA-N 561.042 4.836 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 1829951 WZGZKIVDMNPZED-DBXPASCUSA-N 556.640 4.543 0 50 KJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@H](C)CC(C)(C)OC)cc12 14731566 KKUKJVGZGHOBCV-LJQANCHMSA-N 510.635 4.656 0 50 KJAA COc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1OC[C@H]1CCCN(C(=O)c2ccncc2)C1 55053137 UXTCYRNTQQOLKI-DEOSSOPVSA-N 535.088 4.997 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3ccc(NC(C)=O)cc3)cnc2n1Cc1ccccc1 102386827 DLOBRRVYQHEEKR-RUZDIDTESA-N 541.608 4.559 0 50 KJAA COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253410350 NFNYIYXAFHVFCS-WNSROMTISA-N 721.756 4.954 0 50 KJAA biogenic CC1(C)[C@H]2CN(C[C@@H](O)COc3ccc(OC[C@@H](O)CN4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@@]3(C)CC[C@]213 828588523 MOZWAVUNSVZKLI-OQKDMJSUSA-N 552.800 4.682 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCC(=O)NCc3ccco3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443373 LJDZJHLNDNUUFJ-HFZDXXHNSA-N 646.693 4.856 0 50 KJAA COc1ccc(-c2cccc(C(=O)N3CC(NC(=O)C(=O)N4[C@@H](C)CCC[C@H]4C)(c4ccc(Br)cc4)C3)n2)cc1 2325830498 KJILXXFTHHXBRW-OYRHEFFESA-N 605.533 4.777 0 50 KJAA CCC[C@@]1(O)CCCN(CCc2cn(C[C@@]3(CNC(=O)c4cc5c(Br)c(F)ccc5[nH]4)CC34CCC4)nn2)C1 2325831001 XILADRNNUVGRDO-URLMMPGGSA-N 601.565 4.821 0 50 KJAA O=C(NN1C(=O)c2ccccc2N[C@H]1c1cccc2cccnc12)c1ccccc1I 998166 DIHPOCSCICGULP-JOCHJYFZSA-N 520.330 4.751 0 50 KJAA COc1ccccc1-n1c(CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)nc2ccccc2c1=O 59620761 FMIKAXHBOKUESR-UHFFFAOYSA-N 532.578 4.762 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cc(-c4ccc(Cl)cc4)nn3-c3ccccc3)c(=O)n2[C@H]1c1ccccc1 102306474 YWGYNKSSPRBAJY-IAOUMNOZSA-N 567.070 4.914 0 50 KJAA O=C(Oc1ccc(OCc2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239259353 ZBYFVANBDHDMNC-XRJFPLGISA-N 519.597 4.835 0 50 KJAA CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 239275084 BDVCXCSXWQRPKZ-ROVDASJOSA-N 646.321 4.952 0 50 KJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N4[C@H]5C(=O)N(c6cccc(C)c6)C(=O)[C@H]5[C@@H](c5cccs5)N4[C@H]3C2=O)c1 239433610 YDONWGSXZCIAEK-BQXGFVACSA-N 594.718 4.871 0 50 KJAA CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]21 245231809 JSFPBFCXLKEATQ-URBGSVJMSA-N 656.327 4.652 0 50 KJAA O=C(O)c1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C(=O)O)c3)cc(C(=O)Nc3cccc(C(=O)O)c3)c2)c1 1857795581 PZMHMKJMDXXXKU-UHFFFAOYSA-N 567.510 4.538 0 50 KJAA COc1ccc(NC(=O)[C@@H](C)Sc2nnc3c4c(nc(-c5ccc(OC)cc5)n23)CC(C)(C)OC4)cc1 3105632 JPMQCWXRLKRTOL-MRXNPFEDSA-N 519.627 4.779 0 50 KJAA Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)c(-n2nc3ccccc3n2)c1 239434045 YXMCEQJRWOGRGS-ZBXVZKLPSA-N 516.557 4.506 0 50 KJAA COc1cc([C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253471757 ZAPLABAKUDYQPY-ZDUSSCGKSA-N 522.337 4.867 0 50 KJAA CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](O)C=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 1772820062 CPVAKQVYNLPUBL-MUMTWDCJSA-N 592.858 4.820 0 50 KJAA CC(C)(C)OC(=O)N1CCN(c2nc(C(=O)Nc3cccc(C(=O)Nc4ccc(Cl)cn4)c3)cs2)CC1 1875352734 BWBCMNHHNBLLPT-UHFFFAOYSA-N 543.049 4.753 0 50 KJAA CCOC(=O)c1cnn(C)c1-c1cn(C[C@H]2[C@H](C3CC3)CCN2C(=O)c2cc(Br)c(C)cc2Br)nn1 2325836133 DTAKSCOZKAVTGN-AOMKIAJQSA-N 620.346 4.630 0 50 KJAA O=C(c1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1)N1CCN(c2cccc(Cl)c2)CC1 756529 BSIGJYFGHUQETP-UHFFFAOYSA-N 523.464 4.918 0 50 KJAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccc(I)c1 1111319 FPDKWTJWXFPJBR-UHFFFAOYSA-N 517.392 4.567 0 50 KJAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1 1127702 OPUROBAMBFXONZ-UHFFFAOYSA-N 500.624 4.980 0 50 KJAA O=C(Cc1cccc2ccccc12)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 1232985 PGRGNHCRLZONQO-FQEVSTJZSA-N 510.830 4.880 0 50 KJAA COc1ccc(OC)c(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1 14994789 BDIGHNCXLMBGEI-HSZRJFAPSA-N 506.603 4.978 0 50 KJAA O=C(c1ccco1)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 19939630 PGBMMNZHOGVERQ-IZZNHLLZSA-N 522.026 4.619 0 50 KJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3cc(F)ccc3F)C2)cc1 55041998 AGQJPDZNTPJJAZ-NOZRDPDXSA-N 508.594 4.673 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 217990327 UQIPEMZYENYRFW-VWLOTQADSA-N 611.736 4.597 0 50 KJAA biogenic COc1cc2oc(=O)c(CC(=O)NC[C@H]3CC[C@H](C(=O)N[C@H](CSCc4ccccc4)C(=O)O)CC3)c(C)c2cc1Cl 245329030 WYTCOIHWOFTECU-DZRGJMJISA-N 615.148 4.731 0 50 KJAA CCOc1ccc(CCNC(=O)C[C@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)c3ccccc3oc2=O)cc1OCC 253470648 UZGHGNACAYBHEF-OAQYLSRUSA-N 605.640 4.923 0 50 KJAA COC(C)(C)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817170 IIUQZEIPKIDEJY-ZEQRLZLVSA-N 668.886 4.684 0 50 KJAA CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1145016 LIVXLANRZAHPMX-UHFFFAOYSA-N 514.047 4.944 0 50 KJAA COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 1287831 GOWAPGKHBARFAA-UHFFFAOYSA-N 553.442 4.790 0 50 KJAA COc1cc(CN(C(=O)c2ccc(NC(C)=O)cc2)[C@H]2CCCCNC2=O)cc(OC)c1OCCc1ccsc1 102671365 UOVQDHDGKYVRRG-VWLOTQADSA-N 565.692 4.656 0 50 KJAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 245231732 JRKPKOCHWCHIKT-WVTMUAPCSA-N 646.321 4.952 0 50 KJAA CCN(C(=O)/C=C/c1ccccc1)[C@H]1C[C@H]2C(=O)NCc3nc(oc3C)-c3ccc(c(OC)c3)Oc3cc(ccc3O)CCC(=O)N[C@H](C)C(=O)N2C1 2356134880 GWLOKGLTGMTJBC-RNNQNNKRSA-N 721.811 4.755 0 50 KJAA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1 1459550 IWZNZZRMCALYKT-UHFFFAOYSA-N 529.589 4.996 0 50 KJAA COc1cccc(-n2c(CNC(=O)c3ccc(OC)c(OC)c3)nnc2SCCc2ccccc2)c1 11913209 BUBIMOJDKPDHEX-UHFFFAOYSA-N 504.612 4.558 0 50 KJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Br)cc1 100697138 PIDZDCXZNYXGHI-FYJGNVAPSA-N 537.366 4.764 0 50 KJAA COC(=O)CCCCCNC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253415060 ZMFZTWUXNLWAFR-SANMLTNESA-N 625.763 4.685 0 50 KJAA biogenic CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCCn2cccn2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775982953 WANFYEJDXPNTTG-SVBPBHIXSA-N 704.923 4.936 0 50 KJAA CC(C)(C)OC(=O)N1CC(C(=O)NCc2nsc3ccc(Cl)cc23)(n2cc([C@H](O)c3ccc(Cl)cc3F)nn2)C1 2325836649 RHZDPHAMYNOUCQ-JOCHJYFZSA-N 607.495 4.678 0 50 KJAA Cc1nn(C(C)(C)C)c(C(=O)NC[C@@]2(Cn3cc(CNC(=O)Nc4ccccc4F)nn3)CC23CCC3)c1Br 2325836828 WKBCLKXTHVCGIW-HHHXNRCGSA-N 601.525 4.752 0 50 KJAA COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)c1 1219162 GZYWMTKNAPEJLC-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA COc1ccc(O[C@H](NC(=O)c2ccc(C)cc2)C(Br)(Br)Br)cc1 1232315 LBPBRQCBPCDVSR-INIZCTEOSA-N 522.031 4.977 0 50 KJAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 2987133 TZURRODXKGXLSF-JZVSFUAJSA-N 535.474 4.533 0 50 KJAA COc1cc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1O[C@@H]1CCOC1 11785373 CTROORQVSZLPHP-OAQYLSRUSA-N 538.544 4.548 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2cccc(OC)c2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 12132731 UMTVKSCYFQQTIC-BKMJKUGQSA-N 519.608 4.680 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3cccc(O)c3)cnc2n1CCc1ccccc1 14744942 ZHXKEWHGENWJRQ-DEOSSOPVSA-N 514.582 4.501 0 50 KJAA O=C(c1ccco1)N1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@@H]42)CC1 35939830 MJYQLXNYBJYXHV-MHZLTWQESA-N 514.670 4.960 0 50 KJAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCCCCCCCNC(=O)CCCCCN1C(=O)c2ccccc2C1=O 97950527 JFSKIUKKDAQGHJ-UHFFFAOYSA-N 616.759 4.883 0 50 KJAA N=C(NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 100070107 RDSFVNUCIDKSBE-RUZDIDTESA-N 576.606 4.646 0 50 KJAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@](c4ccccc4)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31 245232587 YHXQNOBAAZOIFD-KLEFJXAISA-N 562.622 4.533 0 50 KJAA Cc1cc(C)c(N2C[C@H](C(=O)N3CCCC[C@H]3Cc3cn(Cc4cc(C(F)(F)F)cc(S(C)(=O)=O)c4)nn3)CC2=O)c(C)c1 2325835887 XGOMNUSIANNNRR-BVAGGSTKSA-N 631.721 4.651 0 50 KJAA O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 2325845426 HGRRLHCYCCTRHH-RUZDIDTESA-N 605.519 4.569 0 50 KJAA CC1(C)C[C@H](C(=O)N2CCC(Oc3ccc(CN4CCN(c5ccccc5F)CC4)cc3)CC2)CCO1 11786129 GVYMGGCWFUUYJN-XMMPIXPASA-N 509.666 4.723 0 50 KJAA COCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 59603424 SHROQUWWARTRLK-UHFFFAOYSA-N 543.645 4.711 0 50 KJAA C[C@@H](CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162683 WSTKGNAYSQFSDX-RKSHPDKTSA-N 622.847 4.904 0 50 KJAA Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408654130 JPVNILYIWYMZLN-GFCCVEGCSA-N 500.176 4.599 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCC(=O)Nc3ccc(C(N)=O)cc3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443383 MIUCDBHESUKLIS-KDYSTLNUSA-N 685.730 4.684 0 50 KJAA Cc1ccc(-c2cc(C(=O)N3C[C@@H]4c5cccc6c5OC[C@]4(CNC(=O)CCc4cccc(c4)O6)C3)n[nH]2)cc1 1875240327 AEWXNALSBUULPL-GOXGLGGOSA-N 534.616 4.858 0 50 KJAA O=C(NCc1cccc(-n2cc([C@H](O)c3ccc(Cl)cc3F)nn2)c1)C1=NN(c2ccc(Br)cc2)C(=O)CC1 2325831488 IQLDVRFDBKGMQJ-AREMUKBSSA-N 611.859 4.703 0 50 KJAA COc1ccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)cc1OC 14535976 LPWGRYCCOXTYQV-UHFFFAOYSA-N 509.628 4.789 0 50 KJAA COc1cc(C(=O)N[C@@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc(OC)c1OC 100727651 HYVCLMDIKVDDBI-KRWDZBQOSA-N 618.708 4.730 0 50 KJAA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NC[C@@H]1CCCN2CCCC[C@H]12 253409543 LZCHDIAUDKCJSX-GZWANVBQSA-N 514.670 4.743 0 50 KJAA biogenic CC(C)(c1cn(-c2c(F)cccc2Br)nn1)N1CCN(C(=O)[C@H]2CCO[C@H]2c2cnn(-c3ccccc3F)c2)CC1 2325836484 NWGPJQZEFJBHNY-DCFHFQCYSA-N 626.506 4.651 0 50 KJAA CC(=O)Nc1ccc([C@@H](C(=O)Nc2ccc(F)cc2C)N(CCOC2(C)CCOCC2)C(=O)c2nn(C)cc2C)cc1 2325838860 AYNBFJVNRSWZCU-NDEPHWFRSA-N 579.673 4.542 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc(-n5cccn5)cc4)cc3n2)cc1OC 2795234 MLGZEUPSWMMDPE-UHFFFAOYSA-N 522.487 4.548 0 50 KJAA CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4ccccc4)C(=O)N23)cc1 2967095 PHOFIYRUAVWDHK-VWLOTQADSA-N 539.661 4.676 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1CCCc1ccccc1 14746530 GNZDPLFQTSWCNM-CVDCTZTESA-N 522.646 4.535 0 50 KJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NCc3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)cc2)c1 101878403 VUMFJYJKVFJSDP-RUZDIDTESA-N 572.687 4.776 0 50 KJAA CN1CCCN(S(=O)(=O)c2nc(-c3ccc(Br)cc3)oc2-c2ccc(Cl)cc2)CC1 170623627 INYMAUWZTVOMEF-UHFFFAOYSA-N 510.841 4.751 0 50 KJAA COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253400220 DSKOTFUVSDULCA-BKHJTQGXSA-N 659.780 4.590 0 50 KJAA biogenic CCn1cc(C(=O)NCCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21 8596799 UGJUNHGQKWPMFW-UHFFFAOYSA-N 560.805 4.709 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 150607830 NVQUYMHVWUPHRT-DFXMODJXSA-N 634.714 4.585 0 50 KJAA CCCC[Sn](CCCC)(CCCC)OC(=O)CN1C(=O)C(Cl)=C(Cl)C1=O 196007662 SHVKAOVFSBETLM-UHFFFAOYSA-M 513.050 4.933 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2 253413783 VQLQMQOHJGHPNQ-YTMVLYRLSA-N 672.808 4.675 0 50 KJAA biogenic COCc1nc(-c2cccc(NC(=O)[C@@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n[nH]1 409413282 IKYAQZWDAFKFEZ-XTEPFMGCSA-N 702.834 4.967 0 50 KJAA CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3N1[C@H]2c1ccccc1 823395495 YCOZHJMIHGSBAR-PQMCBDDVSA-N 642.712 4.929 0 50 KJAA CC(=O)OCC1=C[C@H](O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C(OC(C)=O)=C(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)/C=C/c1ccccc1)C2(C)C 1772820382 QYFRCODLYCJJNA-IAMWKBLTSA-N 724.800 4.861 0 50 KJAA O=C(NCc1cn(C[C@H]2[C@@H](C3CC3)CCN2C(=O)c2cc3ccc(Br)cc3c(O)n2)nn1)NC1CCCCCC1 2325836239 HFZRQVCDOBRHLG-BVAGGSTKSA-N 610.557 4.757 0 50 KJAA C[C@H]1CN(C(=O)[C@@H]2C[C@@H]2c2ccccc2OC(F)F)C[C@@H](C)N1Cc1cn([C@@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836572 PQMKLGKKJJOXAW-BPHHYWDRSA-N 643.533 4.845 0 50 KJAA COc1cccc(OC)c1C(=O)NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 12152241 JQHSRLTWLNBKNA-QGZVFWFLSA-N 522.549 4.504 0 50 KJAA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)ccc1OC(C)=O 96022179 SQBWNCPZDYCZJZ-FLWFWKMMSA-N 589.497 4.675 0 50 KJAA CCOC(=O)c1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)n1 150653082 IGOOONHBWIMRIG-IDISGSTGSA-N 638.743 4.571 0 50 KJAA biogenic O=S(=O)(O)c1cc(-n2nc3ccc4c(S(=O)(=O)O)cccc4c3n2)ccc1/C=C/c1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1S(=O)(=O)O 195808984 GXOZHJXWRMCPJG-CMDGGOBGSA-N 834.848 4.618 0 50 KJAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3c[nH]nc3C3CCCCC3)CC[C@H]1OCc1cccc(c1)O2 952859372 UAYGPDWAAGGHQP-XZWHSSHBSA-N 615.731 4.650 0 50 KJAA Cc1ccc(C)c(C2=NO[C@@H](C(=O)N3C[C@H](C)N(Cc4cn([C@H]5CCCN(c6ccc(Br)cc6)C5=O)nn4)[C@H](C)C3)C2)c1 2325832113 ZBOXHCOQSIOUKG-WZQNMIHXSA-N 648.606 4.640 0 50 KJAA O=C1CC[C@@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)c5cccc(CSc6c(Cl)cccc6Cl)c5)CC4)cc3C2=O)C(=O)N1 2325899758 VKSICZKHCZVPDU-XMMPIXPASA-N 655.535 4.788 0 50 KJAA Cc1c(CN(C)C(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)cnn1C 647514 SMNYHWAWRKIUGT-UHFFFAOYSA-N 513.343 4.553 0 50 KJAA O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(OC(F)(F)F)cc1 11784121 UXZSIWXKRAEDOC-OFNKIYASSA-N 527.572 4.908 0 50 KJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccccc3OC)cnc2n1CCc1ccc(OC)cc1 14741209 XKKGZZZVSLCLHH-UHFFFAOYSA-N 502.571 4.653 0 50 KJAA COc1cc(CN(C(=O)c2cccc(N3CCCC3=O)c2)C2CCCC2)cc(OC)c1OC[C@H]1CCCO1 14998011 VXSAXVVWKAYDQF-RUZDIDTESA-N 522.642 4.973 0 50 KJAA CCOP(=O)(OCC)[C@H](NCCN[C@@H](c1ccccn1)P(=O)(OCC)OCC)c1ccccn1 22852011 CUBULKKMANJKPG-SZPZYZBQSA-N 514.500 4.885 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccccc3Cl)c2=O)=N1 43759570 KCRYWINUIVXZAX-YJADQXIJSA-N 507.036 4.694 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc2ccccc2n1C 252538789 NICXNTGTCSBYQH-NEGARBDLSA-N 641.769 4.893 0 50 KJAA COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)c(OC)c1OC 263586451 UOZCGVXZUIFHRG-XMMPIXPASA-N 503.599 4.913 0 50 KJAA biogenic C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3c3cc(F)ccc3F)ccc2Cl)C[C@@H](C)O1 2325846627 LKIJZNDXLQNONO-QZTZHPFYSA-N 614.111 4.850 0 50 KJAA C[C@@]1(Cn2cc(C3(O)CN(C(=O)c4cc(F)c(Oc5ccccc5)c(F)c4)C3)nn2)CCCCC1(F)F 2325852938 ZGGGNRNQGWAUKD-DEOSSOPVSA-N 518.511 4.908 0 50 KJAA COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(cc(-c3cccnc3)cc2OCC[C@H]2CCCN2C)C1 2356096816 IDVHCFDOWSRFNJ-XMMPIXPASA-N 558.100 4.857 0 50 KJAA COc1cccc(CCC(=O)N2CCCCN(C(=O)c3ccnnc3)CCn3ccnc3-c3cccc(c3)OCCC2)c1 2356138815 QMLPTGYGDGEBCI-UHFFFAOYSA-N 582.705 4.515 0 50 KJAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)c1 1218814 ADPCNWMQPFMZDA-MRXNPFEDSA-N 541.682 4.879 0 50 KJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2506976 YZFDGGNMFMQTRW-UHFFFAOYSA-N 534.663 4.554 0 50 KJAA CN(Cc1cccc(OC2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1)Cc1cccs1 15071773 LAJSRVVLASTGAA-UHFFFAOYSA-N 514.698 4.617 0 50 KJAA CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1 29135486 IBPXYDUJQWENPM-XZOQPEGZSA-N 593.672 4.544 0 50 KJAA in-vitro O=C1[C@@H]2[C@H](C(=O)N1c1nccs1)C1(Br)c3ccccc3C2(Br)c2ccccc21 100539907 SIEWRTDAFZHQHT-XBLGPDGASA-N 516.214 4.553 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3c(F)cccc3Cl)c2=O)=N1 100871414 ZNXVBGOGDDKNRU-RQLGBQGVSA-N 525.026 4.833 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccccc1 101126092 JOHOIZJLVWLIRI-NLTKXKDSSA-N 546.652 4.651 0 50 KJAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 150345194 QPVFQKALDZFUQP-POKSHJSXSA-N 636.682 4.911 0 50 KJAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccc(OC)cc2)sc2c1CCCC2 245226340 RHERRZJDVNWUSM-LFGPKHSOSA-N 512.672 4.729 0 50 KJAA biogenic,in-vitro Cc1c(Br)cccc1-n1cc([C@@H]2CCN(C(=O)CC[C@H]3NC(=O)N(c4ccc(F)cc4F)C3=O)[C@H](C)C2)nn1 2325830934 VJMOPLKLKUIFGV-QLVMHMETSA-N 601.452 4.616 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1cc(-c3ccccc3)nn1C)CC(=O)N[C@H]2C(C)C 2356137711 WMIPHDCBQYICBI-VFXDQDQSSA-N 708.845 4.641 0 50 KJAA O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1sc2ccccc2c1Cl 3207157 XARUVIFORZJKLH-UHFFFAOYSA-N 509.059 4.939 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 97996972 OVVMBINCTWKHOS-UHFFFAOYSA-N 817.090 4.777 0 50 KJAA COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC 100576952 FEGBZMSYCBDCJE-UHFFFAOYSA-N 502.475 4.517 0 50 KJAA biogenic CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]21 245231807 JSFPBFCXLKEATQ-SRCMBBCTSA-N 656.327 4.652 0 50 KJAA Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C 253387926 QAGYKUNXZHXKMR-UUHOWJAFSA-N 567.796 4.748 0 50 KJAA aggregator COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CC=C(c4ccc(F)cc4)CC3)cc(c1)-n1ccnc1-2 1857726628 AEEPSKJVGQOJBE-UHFFFAOYSA-N 538.579 4.625 0 50 KJAA CS(=O)(=O)N(CC(=O)NC1CCC(c2cn(-c3ccc(Br)c(Cl)c3)nn2)CC1)c1cccc(Cl)c1 2325836203 GECNNSUNXADRLA-UHFFFAOYSA-N 601.354 4.945 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)c(C)c1 2508959 RLEFPSKVYLLHAB-ONUIUJJFSA-N 535.629 4.934 0 50 KJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCc2ccc(OC)cc2)cc1 16382886 AHFIHZRYXGLNND-SANMLTNESA-N 517.582 4.511 0 50 KJAA CCOC(=O)c1csc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2-c2ccccc2)n1 33817350 KAIIXOJXZAWUGP-INIZCTEOSA-N 509.613 4.771 0 50 KJAA CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C 253476156 PMTLKNOARSHUJB-ZJSXRUAMSA-N 560.642 4.789 0 50 KJAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)c1ccccc1-c1ccccc1)CCCNC2=O 2100533906 KVCHBGAXWPQUQT-VWLOTQADSA-N 555.723 4.626 0 50 KJAA O=C(Nc1cc(Cl)cc(-c2nn[nH]n2)c1)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 2325871697 VPLYDSKGQCVPNK-UHFFFAOYSA-N 504.959 4.726 0 50 KJAA CCCc1sc(C(=O)N[C@]2(C(=O)O)CCc3cc(Br)ccc3C2)cc1Br 2325877747 ZDNNUJBXZFHWKC-LJQANCHMSA-N 501.240 4.968 0 50 KJAA Cc1cc(I)ccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 2838432 YWUJXFDKCQMSMS-UHFFFAOYSA-N 506.365 4.677 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1cccs1 34736499 ZQGYOLXXJCKPMS-KZVLXBEFSA-N 502.617 4.652 0 50 KJAA O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 59617200 URVVDFVFDMJBKC-UHFFFAOYSA-N 525.384 4.862 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)N(Cc2ccncc2)Cc2cccc(OCCCc3ccncc3)c2)c1 101278282 HUIWXRUSIZWIEB-UHFFFAOYSA-N 533.650 4.897 0 50 KJAA O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 149686434 SVVKRZQAFRVDED-ZPBGSLHZSA-N 566.562 4.877 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccc(F)cc3)C2)c1 170618242 BGKIOCNLGPBGBV-HSZRJFAPSA-N 522.023 4.781 0 50 KJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl 247752425 UHHIVOAGOSKCQA-QHAWAJNXSA-N 516.907 4.712 0 50 KJAA CCOC(=O)[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2OC)C[C@@]1(C)C(F)F 1875347302 STQQEGSELJQHQT-XUWZGWRCSA-N 528.596 4.781 0 50 KJAA CCCn1nccc1[C@@H](C(=O)NC[C@@H]1CCOC1)N(Cc1conc1C1CC1)C(=O)c1ccc(Br)c(F)c1 2325839380 RDAOOTNMNKQZQA-GKVSMKOHSA-N 588.478 4.597 0 50 KJAA CCOC(=O)C1=C(C)N=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1 1220148 HQOBZYOPKFTLLE-TZIWHRDSSA-N 515.429 4.892 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)c2ccc(C)cc2)cc1OC 2855810 MNXBRQRXEGMVGF-UHFFFAOYSA-N 537.407 4.748 0 50 KJAA CN(C)CCNc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1 12436684 QGXYHWHPZHFGIE-UHFFFAOYSA-N 532.696 4.701 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)CC(F)(F)F)cnc2n1CCc1ccccc1 14755705 RUTWUCHLCVUSCB-OXQOHEQNSA-N 518.536 4.936 0 50 KJAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2 14988930 POCPCSSMCUVNNU-LJQANCHMSA-N 515.578 4.939 0 50 KJAA O=C([C@@H]1CCCO1)N(CCc1ccc(F)cc1)Cc1cc2ccc(Cl)cc2nc1N1CCC(O)CC1 19781710 BHHBDCABNAAAMH-SANMLTNESA-N 512.025 4.739 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCCCCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 150653001 QFFFMVGCWBIIQG-MHZLTWQESA-N 656.784 4.627 0 50 KJAA biogenic O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247708480 HDSJDKPRQJNMIT-NGSHPTGOSA-N 547.489 4.588 0 50 KJAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(Cc5ccccc5)C[C@H]43)C2=O)cc1 248289329 JBJYBMJNDUNNLP-QCENPCRXSA-N 508.622 4.519 0 50 KJAA CN(C(=O)[C@H]1CC[C@H](n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1 2325836492 OAWYFSNLNJKTFV-BFWZDYSYSA-N 627.490 4.975 0 50 KJAA COC(=O)[C@H](Cc1cc(Br)cc(Br)c1)NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 2325838605 UOZXTCCYXCJEHE-HJPURHCSSA-N 636.362 4.866 0 50 KJAA COc1ccc(/C=C\C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1COc1ccc(Br)cc1 8456241 WVEDPLCNIAJQNU-SDQBBNPISA-N 587.492 4.710 0 50 KJAA Cc1cccc(Cn2c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c3ccccc32)c1 8593365 SXARTAIVYZOEJW-UHFFFAOYSA-N 572.709 4.963 0 50 KJAA O=C([C@@H](c1ccccc1)C1CCCC1)N1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 11790212 DAPHGLUPMSESIE-MHZLTWQESA-N 508.622 4.500 0 50 KJAA COc1ccc2c(c1)[C@H](NC(=O)CSc1nnc(COc3ccc(Cl)cc3)n1-c1ccccc1)CO2 45068254 RGMNFHOGSHKMCG-JOCHJYFZSA-N 523.014 4.850 0 50 KJAA Cc1cc(C)nc(N2CCN(c3nnc([C@@H](C)Oc4ccc(F)cc4)n3CCSCC(F)(F)F)CC2)n1 1875354866 RDSSEMVPZKVPQB-GOSISDBHSA-N 539.603 4.586 0 50 KJAA CCCn1nccc1[C@H](C(=O)NC[C@H]1CCOC1)N(Cc1conc1C1CC1)C(=O)c1ccc(Br)c(F)c1 2325839379 RDAOOTNMNKQZQA-CRICUBBOSA-N 588.478 4.597 0 50 KJAA O=C(CN1C[C@H](c2ccccc2)CC1=O)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 12243073 OGWRGCCREYKTCS-JOCHJYFZSA-N 521.662 4.711 0 50 KJAA CCn1nc(C)c(CNc2cnc3c(c2)c(NC(=O)[C@H]2CCCO2)c(C(=O)OC)n3CCc2ccccc2)c1C 102400574 NYLYRSJXUVRPJT-RUZDIDTESA-N 544.656 4.628 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2N(C(=O)c2cccc(OC)c2)C1(C)C 150356250 RUMSNPXUZDKCTR-UHFFFAOYSA-N 713.808 4.935 0 50 KJAA CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2sc4c(c2C(=O)OCC)CCCC4)C3=O)sc2c1CCCC2 150392009 YCVFIGAGFORTLM-LJQANCHMSA-N 793.873 4.883 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 218010283 PWEMPIZYBMHHQT-YTMVLYRLSA-N 645.753 4.647 0 50 KJAA biogenic COc1cc(C(=O)N2CCCCN(C(=O)Cc3cccnc3)CCCOc3cccc(c3)-c3nccn3CC2)cc(OC)c1OC 2356140156 WRHMMJYHRDFQII-UHFFFAOYSA-N 627.742 4.747 0 50 KJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2 1239218 KTUVIZSFIXCIGB-UHFFFAOYSA-N 510.373 4.551 0 50 KJAA CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2c2ccccc2)sc2c1CC[C@@H](C)C2 2785056 SHSNTRAFTQLMPS-VYVDHXHBSA-N 563.705 4.899 0 50 KJAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2867140 PDFOWXHJBMYHSN-UHFFFAOYSA-N 532.375 4.844 0 50 KJAA Cc1cc(Br)c2c(c1)C(c1c(C)n(C)n(-c3ccccc3)c1=O)(c1c(C)n(C)n(-c3ccccc3)c1=O)C(=O)N2 4010333 GOUABVZIFZHRQN-UHFFFAOYSA-N 598.501 4.640 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1 12213345 KARSWQOVYARNPR-OAQYLSRUSA-N 541.677 4.581 0 50 KJAA COc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NC1CC1)CC2 14980942 YKLVACUQRPNASV-BKMJKUGQSA-N 512.094 4.665 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)C[C@@H]1C 888089113 IHSJMGCXPNXLOG-FLXXOSBISA-N 674.062 4.797 0 50 KJAA COC(=O)[C@H](C)NC(=O)[C@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1 2325826756 LSDFYBFPXPFWSZ-CUNXSJBXSA-N 511.707 4.553 0 50 KJAA C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]1C(=O)N(C)CCN(C)Cc1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1 2325831189 AQMAKGXMAGCKGV-CJTVHLJKSA-N 629.976 4.741 0 50 KJAA Cc1ccc(C)c(C2=NO[C@@H](C(=O)N3C[C@H](C)N(Cc4cn([C@@H]5CCCN(c6ccc(Br)cc6)C5=O)nn4)[C@H](C)C3)C2)c1 2325832110 ZBOXHCOQSIOUKG-ADKRKBDFSA-N 648.606 4.640 0 50 KJAA Cc1cc(Br)cc(-n2cc([C@@H]3COCCN3C(=O)c3cn(Cc4cccc(Br)c4)nc3C)nn2)c1 2325844608 MDWUGSVUECDXTI-DEOSSOPVSA-N 600.315 4.868 0 50 KJAA CSc1nnc2c(n1)O[C@@H](c1cc(Br)c(I)o1)Nc1ccccc1-2 2915732 VNVBUSLCSZQPFT-ZDUSSCGKSA-N 517.146 4.724 0 50 KJAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl 2923733 ILKWPPRDQWLPJO-NRFANRHFSA-N 524.857 4.968 0 50 KJAA N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 3830993 XUIIKFGFIJCVMT-LBPRGKRZSA-N 776.872 4.557 0 50 KJAA endogenous,fda COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4cccc(Cl)c4)c3)c(=O)n2[C@@H]1c1ccccc1 8455089 XRDREFNDNJUEFV-CRCYZHLCSA-N 561.059 4.649 0 50 KJAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3nc4ccccc4s3)CC2)N1CCc1ccccc1 14543596 HVRFVHOYBNLVIF-UHFFFAOYSA-N 511.651 4.733 0 50 KJAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCN(c2ccccn2)CC1)N1CCC[C@@H](CO)C1 101935861 YJQBEPAGHBUBHQ-XMMPIXPASA-N 556.732 4.895 0 50 KJAA O=S(=O)(c1ccccc1)N1CCCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)CC1 1775977438 UNHHDRZSGIZBCE-UHFFFAOYSA-N 511.607 4.853 0 50 KJAA C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CC[C@H](C4CC4)[C@H]3Cn3cc(-c4cc(Cl)cc(Cl)c4)nn3)c2)C[C@@H](C)O1 2325837863 ZBSBIMFRDXYXFD-FIRGNOCQSA-N 618.587 4.991 0 50 KJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4nc5c6cnn(-c7ccccc7)c6ncn5n4)c3N2)cc1 2802491 XJRVCYSPGZGIGK-NHCUHLMSSA-N 531.502 4.996 0 50 KJAA COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1 4556569 XQFLSGUZSODAOB-CHQNGUEUSA-N 739.782 4.804 0 50 KJAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4c[nH]nc4-c4ccccc4)c(=O)n32)cc1 8441798 SMDXJXRMGSKJKE-MFISQUFLSA-N 561.667 4.581 0 50 KJAA Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCCC[C@H]1c1cccnc1 101742108 MPAXQGDUASWPMR-MHZLTWQESA-N 555.635 4.933 0 50 KJAA CCOC(=O)c1csc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1 150652967 TVLULZSNKURGSQ-GMAHTHKFSA-N 670.810 4.669 0 50 KJAA biogenic CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)c4ccccc34)[C@@H](C)C2)c2ccccc12 169684276 JRPDVRYJUFNEFE-NRFANRHFSA-N 568.717 4.874 0 50 KJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(C)=O 257347551 KTOYRTMQPLELSO-ZEBUAUCMSA-N 504.664 4.887 0 50 KJAA COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=NC(=O)c4ccccc4)nc3O)[C@@H](OC)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 888087963 WXJKGOQQYUVNQW-OMPCMIHXSA-N 663.727 4.629 0 50 KJAA Cn1c(SCc2ccccc2Cl)nnc1[C@@H](O)[C@H](O)c1nnc(SCc2ccccc2Cl)n1C 2877282 JWGDJJWTHMNQDZ-ROUUACIJSA-N 537.498 4.602 0 50 KJAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3053094 UTNMEDOMLQFJAP-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cn(C)c4ccccc24)CC3)cc1 14542745 ROWXBHDCHHBFSF-UHFFFAOYSA-N 502.659 4.684 0 50 KJAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 15320265 CENVWFYPARVNEO-QHCPKHFHSA-N 507.493 4.508 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Cl)cc1 16276103 MOVDBWBYZSJVSU-UHFFFAOYSA-N 504.992 4.590 0 50 KJAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)N1c2ccccc2S[C@@H]2C=CC=C[C@@H]21 59626983 DKPRRCLKFIYENA-JTHBVZDNSA-N 552.125 4.847 0 50 KJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 150634475 IGINDIJYRBOWEZ-JEBSQDRDSA-N 678.767 4.984 0 50 KJAA COc1ccc(-c2c(O)c3ccc4c(c3oc2=O)[C@@H](c2cc3cccc5c3n(c2=O)CCC5)CC(=O)O4)cc1 1857526278 PYOAXUADOKSNQC-OAQYLSRUSA-N 521.525 4.876 0 50 KJAA CCn1cc(C(=O)N2CCOC[C@H]2c2cc(F)cc(F)c2)c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4)CC3)cc21 2325839004 GETJOFVAIVUJIJ-YTTGMZPUSA-N 632.683 4.934 0 50 KJAA O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)[C@H](NS(=O)(=O)c2cccc(Br)c2)c2ccccc2)CC1 2325843623 KPTVAXMWBGNRQK-XMMPIXPASA-N 605.942 4.889 0 50 KJAA CCCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OCC 20352043 TXBLFWLUMOYRCQ-RUZDIDTESA-N 527.017 4.511 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)C(C)C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775981872 XTPKSIQQAHPIBL-ZEQRLZLVSA-N 638.860 4.915 0 50 KJAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4oc5c(OC)c(OC)ccc5c4C)C3)CN1C(=O)CC2 2356139018 JVKPGSAAMPKALI-YIOBJHAYSA-N 661.796 4.930 0 50 KJAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2)c1 1146323 NQBPMAXROLXUGC-UHFFFAOYSA-N 547.438 4.621 0 50 KJAA CCOC(=O)c1sc(NC(=O)COc2ccc(Br)cc2Br)c(C(=O)OCC)c1C 1749339 UTGMGISXICXGEZ-UHFFFAOYSA-N 549.237 4.952 0 50 KJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4nc(C)c(Cl)c4C)o3)cc2)cc1 2753979 NAFHLWUMCMJVRJ-UHFFFAOYSA-N 514.991 4.856 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccc(-n5cccn5)cc4)cc3n2)cc1OC 2807442 RNJZCCUBQKFHIL-UHFFFAOYSA-N 536.514 4.890 0 50 KJAA Cc1nn(CC(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)c(=O)c2ccccc12 14996778 LNAVOAPXVGFVBM-VWLOTQADSA-N 517.651 4.596 0 50 KJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1C 100725013 MZDGBPUTCNKKQR-USHMODERSA-N 561.667 4.600 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 101128311 BZSIJMHSFQQFDM-HRIDGTDGSA-N 584.650 4.525 0 50 KJAA CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)CC1 104521340 YZRIKWPQHIIEEP-BGWNEDDSSA-N 505.659 4.723 0 50 KJAA CCOC(=O)C1=C(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)NC(=O)N[C@@H]1c1ccco1 136247086 ADQAPSFKDACSHH-XMMPIXPASA-N 576.700 4.942 0 50 KJAA CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)cc1 245312369 UZLGHXUKQFTMNQ-MQNOAXECSA-N 536.584 4.614 0 50 KJAA Cc1ccc([C@H]2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)c4ccc(Br)cc4)[C@@H]3C2=O)cc1 248089749 METUVYKPOPQCDB-UBCNIHEASA-N 513.391 4.881 0 50 KJAA COC(=O)C1(n2cc(-c3c(Cl)cccc3Cl)nn2)CCN(C(=O)c2cc(Cn3cc(Br)cn3)c(C)o2)CC1 2325836214 GIAXNBSEQKMYMX-UHFFFAOYSA-N 622.307 4.965 0 50 KJAA Cc1ccc(C(=O)c2ccccc2C(=O)N2CCN(Cc3cn([C@H](C)c4ccccc4Br)nn3)C(=O)C2)cc1C 2325845262 BZIXJJPDDWAPTN-JOCHJYFZSA-N 600.517 4.982 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccco1 59587585 LRXVVBWXTNFNEG-RGEXLXHISA-N 528.999 4.600 0 50 KJAA CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC 105258369 BJOXTKUHYSNSTC-OSPHWJPCSA-N 559.644 4.936 0 50 KJAA CN(CCN(C)C(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cccc(Cl)c1)Cc1cn(-c2ccc(Br)c(Cl)c2)nn1 2325835301 ISCIUYTYDLTIOV-BWKNWUBXSA-N 608.368 4.837 0 50 KJAA CCc1ccccc1N=c1[nH]c(COC(=O)c2sc3[nH]c(CSc4cc(C)ccc4C)nc(=O)c3c2C)nc(=N)[nH]1 2325879252 OETOQKBIAZKQLV-UHFFFAOYSA-N 587.731 4.885 0 50 KJAA Cc1c(CN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cnn1C 651359 DFMCJLUIJUBEDA-FQEVSTJZSA-N 502.427 4.566 0 50 KJAA CCc1nc2scc(-c3ccc(OC)cc3)c2c(=O)n1NC(=S)NC(=O)c1ccccc1Br 1061035 KFZCZXKSJZPJFH-UHFFFAOYSA-N 543.468 4.717 0 50 KJAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2cc(F)ccc2F)CN1Cc1cccc(Cl)c1 20600697 NRICPBXREAEFGG-OZXSUGGESA-N 501.980 4.849 0 50 KJAA COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCc1ccccc1 97962753 DESYOIQGYUSWLR-QPJBPQEWSA-N 560.697 4.836 0 50 KJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 239331207 KHJSDOPIQBKNKV-SPYNFDBNSA-N 503.554 4.951 0 50 KJAA COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(OC)c(OC)c6)coc5c43)c(O)nc2c1 263585882 NNNRPWIDAJWBFK-QGZVFWFLSA-N 541.512 4.886 0 50 KJAA biogenic COc1ccccc1CCNC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 888088290 GSEBTGFUHXWYJA-IEWVHIKDSA-N 617.743 4.667 0 50 KJAA CC(F)(F)c1ccc(Cn2cc([C@@H](Cc3ccccc3)NC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1 1875324684 IVSVFURKUDWLCN-BQEUZBSESA-N 523.584 4.658 0 50 KJAA CC(C)(NC(=O)Cn1ccc2cc(Br)ccc21)c1cn([C@@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836664 RKZKXXMPDMTALY-OAQYLSRUSA-N 600.315 4.787 0 50 KJAA Cc1cc(C)c(C)c(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)cc2)c1C 2325844756 PUFOQWYXOMRHEM-UHFFFAOYSA-N 619.788 4.944 0 50 KJAA COc1ccccc1N(CCC(=O)N[C@@H]1CCCN(c2ccc(Br)c(C)c2)C1=O)S(=O)(=O)c1ccc(C)cc1 2325846211 AXMDVEPCRQCLNT-RUZDIDTESA-N 614.562 4.972 0 50 KJAA Cc1nc2ccccn2c1CC(=O)Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1 2325874669 WQWJVAPDFDAUOY-UHFFFAOYSA-N 578.647 4.547 0 50 KJAA Cc1c(C(=O)O)sc2[nH]c([C@H](C)N3CCN(Cc4ccc(-c5cccc(F)c5)s4)CC3)nc(=O)c12 2325879859 KKMFLBIGKNAFPH-HNNXBMFYSA-N 512.632 4.738 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(COc2ccc(Br)cc2)c1 689123 JJGRHQWIZDZVHB-UHFFFAOYSA-N 539.411 4.871 0 50 KJAA COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)c1 1219450 XOLSCILZRYEDTM-UHFFFAOYSA-N 549.443 4.617 0 50 KJAA O=C(Nc1ccc(Cl)cc1)Nc1nnc2n1C(=O)C(C(C(=O)c1ccc(O)cc1O)C1=Nc3nnc(NC(=O)Nc4ccc(Cl)cc4)n3C1=O)=N2 150650168 WUSGARNUHKFMGT-UHFFFAOYSA-N 729.457 4.528 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@H](c3ccccc3)c3nccn3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586269 RXCNEKJSNDXPOJ-ZIINUWHCSA-N 653.780 4.939 0 50 KJAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(SC)cc2)C[C@@H]1C 888088557 FWFWAJBPPRBUML-ZEUYJUNXSA-N 610.088 4.561 0 50 KJAA Cc1noc(C)c1CCC(=O)N1CCCCN(C(=O)[C@@H]2COc3ccccc3O2)CCn2ccnc2-c2cccc(c2)OCCC1 2356138594 ORFZZQZNRYCILO-YTTGMZPUSA-N 627.742 4.848 0 50 KJAA Cc1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2C)c2cccc3c2c1NC3=O 944137 RSSFJZOUGBAVCQ-UHFFFAOYSA-N 507.593 4.624 0 50 KJAA CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1121881 WJQBAXUVFKQFEZ-UHFFFAOYSA-N 500.020 4.697 0 50 KJAA CC(C)(c1ccc(OS(=O)(=O)c2ccccc2N)cc1)c1ccc(OS(=O)(=O)c2ccccc2N)cc1 2565834 XSHPYHIIELUPAR-UHFFFAOYSA-N 538.647 4.712 0 50 KJAA in-vitro CCOc1cc(C=O)cc(I)c1OCc1ccc(I)cc1 8451882 BNRIHCBAAAXJDR-UHFFFAOYSA-N 508.093 4.686 0 50 KJAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)C2 11786497 VJQHHQDLBNADGD-UHFFFAOYSA-N 532.515 4.766 0 50 KJAA CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 85536958 GBABOYUKABKIAF-IELIFDKJSA-N 778.947 4.754 0 50 KJAA biogenic,world COC(=O)c1ccccc1N[C@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl 100666753 LTIZFFPZYOXFKY-MRXNPFEDSA-N 527.573 4.616 0 50 KJAA COc1ccc(CN2CCC(NC(=O)CCCNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)cc1 888088670 LADOEIMBNWYZLC-HKBQPEDESA-N 672.823 4.845 0 50 KJAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)CCCN1 1875240921 JDMKCQBIURIOBX-FQEVSTJZSA-N 558.626 4.861 0 50 KJAA CCC(=O)Nc1c(Cl)cc(S(=O)(=O)NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)cc1Cl 1875351116 LISHVZICPJBTRC-UHFFFAOYSA-N 547.420 4.687 0 50 KJAA CC1(C)CN(C(=O)c2cc(Br)cc(S(N)(=O)=O)c2F)[C@@H]1Cn1cc(Cn2c3ccccc3c3ccccc32)nn1 2325831285 CXBXPCXLKYJZFX-RUZDIDTESA-N 625.524 4.534 0 50 KJAA COc1ccc(C(=O)N[C@H]2CCCN(c3c(C)cc(Br)cc3C)C2=O)cc1S(=O)(=O)N(C)Cc1ccccc1 2325835683 RFCNUZYYHARSGF-DEOSSOPVSA-N 614.562 4.821 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(SC)cc2)cc1 678257 RVYFTMYKFVLLRZ-UHFFFAOYSA-N 516.641 4.658 0 50 KJAA COc1cccc2cc(C(=O)C[C@]3(O)C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)oc12 1051620 GXWWNCBYZCSOAM-HHHXNRCGSA-N 534.362 4.572 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)N[C@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c1 14987083 OPVMWZLWKQMMEQ-JOCHJYFZSA-N 530.716 4.767 0 50 KJAA CSc1cccc(NC(=O)c2cc(NCc3ccc4c(c3)OCCO4)cc(S(=O)(=O)N3CCCC3)c2)c1 102402622 OZEISRQNSKKVPR-UHFFFAOYSA-N 539.679 4.829 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)Nc4ccc(Br)c(Cl)c4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 150349139 XFPRTSHBZOALEM-KWXRMHBDSA-N 682.980 4.850 0 50 KJAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3cc(Br)ccc3OC)N(c3ccccc3)O[C@H]2C1=O 230034429 JTIRNWDGRKBKGI-RBZQAINGSA-N 523.383 4.908 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2 263585154 FQMVWPNAIYJAOT-XCZPVHLTSA-N 610.711 4.950 0 50 KJAA biogenic COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3C4CCC3(c3cn(-c5cc(Cl)c(Cl)cc5Cl)nn3)CC4)C2=O)cc1 2325836909 YRXRLAYDWHOHJH-HONNOXTHSA-N 603.894 4.683 0 50 KJAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)ccc1OCC(=O)NCc1ccccc1 1123514 PXKLLFJTSIOLOK-MHZLTWQESA-N 549.027 4.701 0 50 KJAA Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccc(Br)cc1 2860622 RGXVVQMYCFGOTP-UHFFFAOYSA-N 514.232 4.789 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3cccc(OC)c3)cnc2n1Cc1ccccc1 14740587 TUJNHKVNTHOIGQ-DEOSSOPVSA-N 514.582 4.609 0 50 KJAA Cc1noc(C)c1CC(=O)N1CCC(Oc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 55166937 CHIGMHCWNZAKMJ-UHFFFAOYSA-N 523.077 4.880 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCN2CCCCC2=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775982026 GENZKBJTHKSIFP-SVBPBHIXSA-N 721.950 4.662 0 50 KJAA Cc1ccc(-c2cn([C@H](C)C(=O)N3CCN(Cc4ccc(Br)cc4)C(=O)C3)nn2)cc1C(=O)Nc1ccccc1 2325830614 NEYSZQLZIJBNQN-OAQYLSRUSA-N 601.505 4.700 0 50 KJAA Cc1ccc(-n2nc(C(=O)N3CCC[C@@](O)(c4cn([C@@H](C)c5ccc(Br)c(C)c5)nn4)CC3)ccc2=O)cc1Cl 2325844472 INUXUHQAGPJTFD-WRONEBCDSA-N 625.955 4.980 0 50 KJAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(=O)(=O)c1ccccc1 1096331 KAEIDWFBOHUQPV-UHFFFAOYSA-N 500.020 4.621 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@@H]2OC(=O)c1ccccc1 5665360 UFCGDBKFOKKVAC-IZDNNGBCSA-N 536.577 4.958 0 50 KJAA biogenic,in-vitro CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14531554 RCTRHHSOKXFIFI-HKUYNNGSSA-N 503.603 4.732 0 50 KJAA COc1ccccc1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14743874 FEVRLDREKBXKGW-WUFINQPMSA-N 511.666 4.620 0 50 KJAA Cc1cc(OCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)ccc1Cl 59620887 MTFKQPHLGCZPQE-UHFFFAOYSA-N 528.803 4.691 0 50 KJAA CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21 72318146 FKSFKBQGSFSOSM-QFIPXVFZSA-N 526.685 4.627 0 50 KJAA in-vitro COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100838981 LWGROYJTYLNLDN-LYRGBEMXSA-N 555.439 4.984 0 50 KJAA CCOC(=O)c1csc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)n1 206238649 IGOOONHBWIMRIG-JIPXPUAJSA-N 638.743 4.571 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)NCCNc2ncccn2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443190 YPRFSYFDLDRTGJ-JSRFKQPZSA-N 647.084 4.576 0 50 KJAA C[C@H](c1ccccc1Br)n1cc(C[C@@H]2CN(C(=O)c3cnn(-c4ccccc4Br)c3)CCO2)nn1 2325831411 GWGSYTTWDYFSKU-YLJYHZDGSA-N 600.315 4.682 0 50 KJAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)c1 3053099 ITVQSIYBOXHTSP-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1 14981983 NRSZOHPSARDYKT-UHFFFAOYSA-N 500.521 4.806 0 50 KJAA O=C1[C@H]2[C@@H](c3ccco3)N3[C@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]4[C@H](c4ccco4)N3[C@H]2C(=O)N1c1cccc(Cl)c1 239339127 LSRTUJCZRFGEMW-LZNKSJHBSA-N 603.418 4.624 0 50 KJAA COc1cc(OC)c([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1OC 263586136 QNQPVBUVPWTCDZ-SANMLTNESA-N 503.599 4.913 0 50 KJAA biogenic Cc1c(NS(=O)(=O)c2cc(C(=O)N3CCN([C@H]4CCCN(C(=O)OCc5ccccc5)C4)C(=O)C3)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 2325838105 FSNKTFIAOVGPQT-SANMLTNESA-N 755.681 4.678 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2[C@H]1c1ccccc1 8454488 GFGARGOHIOHQOF-FCCKJDLXSA-N 612.601 4.942 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1Br 248245345 LRPQLIFIQYMTRH-NGSHPTGOSA-N 547.380 4.995 0 50 KJAA O=C(c1c[nH]c(-c2ccc(Cl)cc2)n1)N1CCn2ncc(-c3cn([C@H]4CCCN(c5ccc(Br)cc5)C4=O)nn3)c2C1 2325846126 ZSBLWSTYMHTANK-VWLOTQADSA-N 646.937 4.972 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1cccc(S(C)(=O)=O)c1)CCCCN(C(=O)Cc1cnc3c(C)cccn13)CCn1ccnc1-2 2356137807 ALOGDOIIHWCZJU-UHFFFAOYSA-N 698.846 4.695 0 50 KJAA COc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1CC1CCC(C(=O)O)CC1 15943160 VZBAATIMISDUPE-UHFFFAOYSA-N 522.048 4.742 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3cccc(F)c3)C2)c1 170618201 XLYXWJMUCISNRM-QHCPKHFHSA-N 522.023 4.781 0 50 KJAA CCN(CC)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3OC)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2OC)cc1 253471530 UVLKSPYRDIANSH-BZBLMLCTSA-N 573.690 4.867 0 50 KJAA CCOCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817616 PITBEGGXUMORSC-DQEYMECFSA-N 668.886 4.686 0 50 KJAA Cc1nn(-c2ccccc2)c2c1C(=O)[C@@]1(C)C(=C2)Oc2c(-c3ccc4c(O)nc(=O)n(Cc5ccncc5)c4n3)c(O)c(C)c(O)c21 1848443260 AYSGNRRDADHQNR-DHUJRADRSA-N 626.629 4.709 0 50 KJAA Cc1onc(-c2ccccc2)c1C(=O)N1CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc2[C@H](C(C)C)NC(=O)C1 1857708605 CDVSESJXWIBBJZ-HKBQPEDESA-N 647.736 4.687 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3cc4c(cc3Cl)OCO4)C[C@@H]21 1875240255 OEILUPBRPISZPA-PZJWPPBQSA-N 522.985 4.606 0 50 KJAA COc1ccc(C)cc1-n1cc(C(=O)N2CC[C@H](C3CC3)[C@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)ccc1=O 2325831831 REGBHELKYKDRRA-NTKDMRAZSA-N 639.501 4.977 0 50 KJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(Cn2cc(-c3cncc4ccccc34)nn2)CC1)c1ccccc1 2325852362 BWLUZMVFWRVKSN-PMERELPUSA-N 544.659 4.773 0 50 KJAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1 1219463 NRTGXJASBHVUAE-UHFFFAOYSA-N 508.518 4.865 0 50 KJAA COc1ccc(-n2c3c(cc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c2=O)C(=O)CC(C)(C)C3)cc1 2993018 BERFTAPWUDHLGV-UHFFFAOYSA-N 520.029 4.617 0 50 KJAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1I)C(Cl)(Cl)Cl 3137464 RCFCGOXVDGPVFD-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OC[C@H](O)CO)n2)cc1 3946367 DRIHNVYRUGBDHI-JOCHJYFZSA-N 609.701 4.783 0 50 KJAA in-vitro COc1ccc(OC)c(S(=O)(=O)Nc2cc(OC)c(OC)cc2Cc2nccc3cc(OC)c(OC)cc23)c1 6229281 VIWXKMRVBPBXCX-UHFFFAOYSA-N 554.621 4.678 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 100595683 LBCQVFZACUECNJ-GTWFGUSFSA-N 577.058 4.888 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OCC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 101130707 JELHVOIBESTZEA-UAMLYEQYSA-N 606.741 4.937 0 50 KJAA CC1(C)C[C@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC(O)(c6ccc(Cl)cc6)CC5)C4)c3C2=O)CCO1 106725194 VCSQHVFZFYNVCP-ZJSXRUAMSA-N 580.125 4.620 0 50 KJAA Cc1cc(C)c(/C=C/C(=O)N2CCC3(CC2)[C@H](NC(=O)C2CC(c4ccc(OC(F)(F)F)cc4)C2)CS3(=O)=O)c(C)c1 2325829925 WKNFHDRNWMYACJ-SOBWPCEYSA-N 604.691 4.992 0 50 KJAA COc1ccccc1N1CC[C@@H](C)N(C(=O)c2ccc(Cn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)o2)CC1 2325831330 DWBAXTGODNYJNJ-MRXNPFEDSA-N 601.452 4.959 0 50 KJAA Cc1ccc(CN(Cc2cccs2)C(=O)C(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)c(Br)c1 2325835118 DZPGKIUWIPWEOA-UHFFFAOYSA-N 606.489 4.934 0 50 KJAA CC1(c2cn([C@@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)CN(C(=O)c2cc(Br)cc(-n3cccc3)c2)C1 2325846542 JKHOFLHODWADEN-HSZRJFAPSA-N 624.337 4.986 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)c1ccc(Br)cc1 1228847 COERYNWWVMYQEI-UHFFFAOYSA-N 554.484 4.503 0 50 KJAA COc1cc(COc2ccc(CN(C(=O)c3ccc(C)s3)[C@H]3CCCCNC3=O)cc2)cc(OC)c1 12244288 KDNBGJFRJVAAJE-VWLOTQADSA-N 508.640 4.964 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)CC(C)(C)OC)cnc2n1CCc1ccccc1 14541628 JLRNFGLJKIBYCY-CTNGQTDRSA-N 522.646 4.656 0 50 KJAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(CCc3ccccc3)C2)cc1 14751622 JRQRJWOGYPJIOX-WUFINQPMSA-N 511.666 4.620 0 50 KJAA COc1cc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc(OC)c1OC 150653819 GVFWITMNQRUDFS-DLLPINGYSA-N 649.741 4.964 0 50 KJAA biogenic Cc1cc(Br)c(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239135288 KZNZKOFUVOPGET-ULAMTYHHSA-N 513.819 4.768 0 50 KJAA COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C(C(=O)Oc5ccc(Cl)cc5Cl)[C@H]([C@@H]3C2=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1 244866599 VYTVGGOZMFJTFW-SFZPIKBYSA-N 647.467 4.714 0 50 KJAA COc1ccc(-c2oc3c(=O)cc4c(cc3c2CC(=O)NCCNc2ncccn2)-c2c(cc(OC)c(OC)c2OC)CC[C@@H]4NC(C)=O)cc1 1857526236 DQFMUZKPJPSNDI-LJAQVGFWSA-N 693.757 4.846 0 50 KJAA Ic1ccc(Nc2nc3nonc3nc2N2CCC(Cc3ccccc3)CC2)cc1 2918489 CXOKDEXXLLHSOD-UHFFFAOYSA-N 512.355 4.820 0 50 KJAA CN(Cc1cccc(OC2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)c1)Cc1nnc(-c2ccccc2)o1 12166952 FVVMOKBJACGCMP-XMMPIXPASA-N 518.658 4.944 0 50 KJAA Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)c(C)c1 18116614 CJKQXBJTSDBZCQ-UHFFFAOYSA-N 501.656 4.902 0 50 KJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc1OC 19832187 UWDUOLDKFKGQJB-QPPBQGQZSA-N 529.563 4.519 0 50 KJAA Cc1c(NS(=O)(=O)c2ccc(C(=O)N3CC[C@@H](Cc4ccc(Br)cc4)C3)cc2)c(=O)n(-c2ccccc2)n1C 2325845585 LMFKTTBXDSVRMJ-QFIPXVFZSA-N 609.546 4.753 0 50 KJAA COc1cc(C(=O)N[C@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc(OC)c1OC 1190478 VNQWTMQSJCOJEX-QGZVFWFLSA-N 571.708 4.888 0 50 KJAA CCc1c(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 12052180 HKWFEIUCNBDGFL-UHFFFAOYSA-N 503.687 4.503 0 50 KJAA O=C(c1ccc(-c2ccc(F)cc2)nc1N1CCC[C@@H](CO)C1)N1CCN(C/C=C/c2ccccc2)CC1 14984382 NDLOVZIRBSPVRZ-JJZPWCRDSA-N 514.645 4.568 0 50 KJAA O[C@@H](CN1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1)Cn1c2ccccc2c2ccccc21 19854687 SDALHPNZAOPIDL-WMPKNSHKSA-N 532.688 4.942 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3nc(C)cs3)c(=O)cc1[C@H](NC(C)=O)CC2 206229474 JCKWNCJDWGASDY-FYYLOGMGSA-N 612.774 4.800 0 50 KJAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4cccs4)[C@@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]4N2[C@H]3c2cccs2)cc1 239412323 SOEGIFSLPAGFKR-SCUYQTRWSA-N 594.718 4.871 0 50 KJAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3c[nH]nc3C3CCCCC3)C[C@@H]1NC(=O)CN(C)C2=O 952861933 DILHHOOYBVKGCS-WUFINQPMSA-N 585.705 4.560 0 50 KJAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc(CS(=O)(=O)c2ccc(Br)cc2)s1 1857799730 XCGYSLQXYKGEQO-FZMZJTMJSA-N 525.277 4.804 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1c(C)noc1C)CCCCN(C(=O)c1cc(C(F)F)nn1C)CCn1ccnc1-2 2356134671 XLRFQTCWOOAEDG-UHFFFAOYSA-N 625.677 4.682 0 50 KJAA COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)C(C)C)cc1 1057769 ACPYECZAEVZNIN-FQEVSTJZSA-N 517.449 4.688 0 50 KJAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 2851760 WDSJGXVYAQVXAJ-UHFFFAOYSA-N 507.395 4.999 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2997016 GHLPZUWLNFSYIJ-NKYAOSOXSA-N 537.641 4.750 0 50 KJAA Cc1[nH]c2ccc(C(=O)N3CCCC[C@H]3CCOc3ccc(CN4CCN(C=O)CC4)cc3)cc2c1C 14880483 BCCWKJNGJVNUGK-SANMLTNESA-N 502.659 4.523 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(I)cc1 16448362 NGUQUWBJCDDVRR-UHFFFAOYSA-N 512.756 4.998 0 50 KJAA CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 59045813 SOIPTPWFOKETMG-ZEQRLZLVSA-N 621.772 4.925 0 50 KJAA in-vitro CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1 252438301 UVMCVSIYYJVHLQ-DNDRHHKISA-N 570.454 4.708 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3nc(-c4ccccn4)cs3)c(=O)cc1[C@H](NC(C)=O)CC2 252538687 NDYSFMLAEUAHDA-BVAGGSTKSA-N 675.833 5.554 0 50 KJAA CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 254701020 OSFLTUBNBXWBHG-XETZKGOTSA-N 610.615 4.892 0 50 KJAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)c1cc(-c3ccccc3)no1)CCCNC2=O 1704321702 WENKLPHMFQDXFE-UHFFFAOYSA-N 586.620 4.954 0 50 KJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)cc1 1875256799 ZEJFJHAIXPQKKK-MUUNZHRXSA-N 553.688 4.941 0 50 KJAA COc1ccc(C(=O)N2C[C@H](C)N(Cc3ccccc3)[C@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 2325834183 DHASITSXUKDMPV-GVAUOCQISA-N 611.208 4.983 0 50 KJAA CN(Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1 2325838163 HLZZAMSZKULOLA-HHHXNRCGSA-N 607.530 4.804 0 50 KJAA Cc1ccc(C(=O)N[C@H](Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C(Cl)(Cl)Cl)cc1 911175 VZHQCMZIPMCDBF-FQEVSTJZSA-N 542.876 4.741 0 50 KJAA CCOC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 1195552 RJEOTYAVVAKHEY-KJWPAHLWSA-N 502.405 4.796 0 50 KJAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)c1OC 102261446 DIQIIEAFTKNNTH-UHFFFAOYSA-N 539.554 4.841 0 50 KJAA CCOC(CN(CCc1ccccc1)C(=O)CCc1c(NC(=O)[C@H](C)N)ccc2ccccc12)OCC 261508913 YGLXBVGVSPVYTH-QFIPXVFZSA-N 505.659 4.529 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3n[nH]c(COc4ccccc4)n3)c(=O)cc1[C@H](NC(C)=O)CC2 888089384 YQOZRWJTZRFDGW-XNMGPUDCSA-N 688.807 4.732 0 50 KJAA COc1ccc(N2CCC[C@H](n3cc(CN4CCN(C(=O)[C@@H](Cc5c(C)cc(C)cc5C)C(F)(F)F)CC4)nn3)C2=O)cc1 2325830645 NNVFYVXQRUGTAY-WDYNHAJCSA-N 612.697 4.645 0 50 KJAA C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)C(=O)NCc3ccc(Br)cc3Oc3ccc(Cl)c(Cl)c3)CC2)C1 2325833948 XNLKKXVNWQEIOI-RTBURBONSA-N 640.406 4.813 0 50 KJAA Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1 2575699 AJFFBPZYXRNAIC-UHFFFAOYSA-N 557.219 4.736 0 50 KJAA in-vivo COc1cccc(-n2c(CNC(=O)c3ccccc3-n3cccn3)nnc2SCCc2ccccc2)c1 12205024 DBFGZWCSJXJRMU-UHFFFAOYSA-N 510.623 4.726 0 50 KJAA CCCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nnc1-c1nn(C)cc1Cl 13958195 XWWBHFSYNIYKRU-UHFFFAOYSA-N 511.073 4.718 0 50 KJAA CCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 15746555 WAUKPQHMYUVSLL-KRWDZBQOSA-N 509.242 4.929 0 50 KJAA COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c(OC)c1 23359033 GIEGTGPBJIQPFU-IGKIAQTJSA-N 526.052 4.588 0 50 KJAA Cc1oc2cc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 33359759 RARQJRIHPRVKTF-UHFFFAOYSA-N 526.497 4.939 0 50 KJAA in-vitro CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl 68151184 WHMXDBPHBVLYRC-OFVILXPXSA-N 592.140 4.514 0 50 KJAA in-vitro CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 239275082 BDVCXCSXWQRPKZ-FYVIMPCRSA-N 646.321 4.952 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc4c(c3)ncn4C)c(=O)cc1[C@H](NC(C)=O)CC2 253535872 PUFHBUTXWHIOBY-XMMPIXPASA-N 599.688 4.581 0 50 KJAA CO[C@]1(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1 256000865 SCDVHQXHQOSKCS-DYXWLRBRSA-N 506.595 4.834 0 50 KJAA in-vitro O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)C1)N1CCN(c2ccccc2F)CC1 299778511 GMFBRIBLEUHZMZ-JOCHJYFZSA-N 561.057 4.841 0 50 KJAA O=C(NCc1ccccc1CN1CCN(c2ccccc2)CC1)C(=O)Nc1c(Br)cc(F)cc1Br 2325838316 LLJBCRZCWOUSCF-UHFFFAOYSA-N 604.318 4.928 0 50 KJAA CCc1cccc2ccc(C(=O)N([C@H]3C[C@@H](CO)C3)[C@@H](C(=O)N[C@@H]3CCOC3)c3ccccc3OCC(C)C)nc12 2325851711 GUEZYFQONUVICI-WDYOTBSQSA-N 559.707 4.692 0 50 KJAA COC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2 8454600 SAXQSQUTDBDLFS-UHFFFAOYSA-N 533.473 4.548 0 50 KJAA COc1ccc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2CC(C)C)c(OC)c1OC 14881576 RZHLRIOBRVYRJL-UHFFFAOYSA-N 505.040 4.836 0 50 KJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(NC(C)=O)cc3)cnc21 102385599 PDEAYVVOHHAZGZ-UHFFFAOYSA-N 543.624 4.611 0 50 KJAA O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)NC[C@@H]1CCCO1 102656665 PSVSJCIBYULYLS-OWPQXHQJSA-N 558.689 4.794 0 50 KJAA CCCCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCCCC)c(C)c3)[C@@H](C)C2)cc1C 222114614 UGCMNYYTBKWSGQ-QHCPKHFHSA-N 552.759 4.745 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@@H](C)n3nc(C)cc3C)CC1)C(=O)NC2 1772713617 MZKUPFHAULDHHQ-AREMUKBSSA-N 697.789 4.749 0 50 KJAA CC[C@H](C)[C@H](NC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2)C(N)=O 1848442892 NPRFELSLVFKLOG-LHGXMJSXSA-N 622.715 4.847 0 50 KJAA CCN(CC)CCNC(=O)c1cccc(N(C(=O)c2cscc2OC)[C@H](C(=O)NCCOCc2ccccc2)c2ccc(C(N)=O)cc2)c1 2325850702 FSDGWQYJEXOERB-XIFFEERXSA-N 685.847 4.648 0 50 KJAA Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 1494900 AXRCEOKUDYDWLF-UHFFFAOYSA-N 515.617 4.932 0 50 KJAA investigational COc1cccc(OC)c1C(=O)N[C@H](Cc1ccccc1)c1nnc(SCc2ccccc2F)n1C 11841766 PTLLKVKWBZTIOR-OAQYLSRUSA-N 506.603 4.978 0 50 KJAA CC(C)(C)OC(=O)COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 14632661 HGZSQWKDOAHSLN-SANMLTNESA-N 517.578 4.942 0 50 KJAA in-vitro CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169633670 SQTCRTQCPJICLD-KTQDUKAHSA-N 755.814 4.512 0 50 KJAA in-vitro COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)sc2c1CCCC2 238899560 GOSDQROTNDDOBF-WXFUMESZSA-N 502.592 4.773 0 50 KJAA COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@]23N=C(c2ccccc2)OC3=O)cc1 252346994 PMGLUWPDZIVUOU-ZGQJUUMOSA-N 507.590 4.909 0 50 KJAA COC(=O)CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 299761101 UVBAUOGHDZIUAE-JYFHCDHNSA-N 503.609 4.714 0 50 KJAA CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccco1 888088879 VSRCWOOMEVDMGX-AHWVRZQESA-N 577.678 4.743 0 50 KJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5OC)CC4)c3N2)c1 650822 FIHJKARWBSZRPV-REWPJTCUSA-N 515.536 4.523 0 50 KJAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1243427 CCENGOTXRAKLQH-UHFFFAOYSA-N 523.416 4.781 0 50 KJAA O=C(O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(c3cccc(C(=O)O)c3)C4=O)cc2)cc1 2949777 BNSJJJNMHLYYTE-UHFFFAOYSA-N 543.509 4.509 0 50 KJAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1 43760837 KEMRZRCRVZRAFL-GCCWUPBUSA-N 518.610 4.504 0 50 KJAA O=C1[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(c5cccc6ccccc56)C(=O)[C@H]43)[C@H]2C(=O)N1c1cccc2ccccc12 239310137 IFOCJWWLDDANEK-GNNGMSJCSA-N 524.576 4.966 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC[C@H]1COc2ccccc2O1 263586402 UCOPJARRKFYEKZ-BJZARVNJSA-N 645.753 4.646 0 50 KJAA biogenic COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(OC)c(OC)c6)coc5c43)c(=O)n(C)c2c1 409415359 CJIFTLVGXQIRLM-FQEVSTJZSA-N 539.540 4.779 0 50 KJAA biogenic CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491816 RSPHIQBUGAPVJQ-XUJMLIIRSA-N 547.733 4.967 0 50 KJAA Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCC(C(=O)NCc2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)CC1 2325836514 OMFOKFFTIKNQPF-UHFFFAOYSA-N 617.969 4.922 0 50 KJAA O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1cccc(-c2nc3ccccc3c(=O)o2)c1 842490 NGYGDOZLIXDKTA-UHFFFAOYSA-N 513.465 4.824 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(C)cc1 2919745 AUPLEZPUCGKMSD-PNZYDNNZSA-N 563.031 4.718 0 50 KJAA CCCCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)(C(F)(F)F)C(F)(F)F 8702602 JIKMLWGLTAERQR-UHFFFAOYSA-N 532.463 4.851 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2ccccc2F)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 12040050 BJTZXDKSXWHIBX-SQJMNOBHSA-N 507.572 4.810 0 50 KJAA C/C=C(\C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2 14692422 ZSAUXCVJDYCLRS-QEEHVONISA-N 500.588 4.754 0 50 KJAA biogenic,in-vitro CC(=O)c1ccc(N2CCN(c3nc(-c4cc(C)cs4)ccc3C(=O)NCc3cc(C)no3)CC2)cc1 20535882 BUPITJFWCUVODO-UHFFFAOYSA-N 515.639 4.874 0 50 KJAA COc1cc2oc(=O)c(CC(=O)N[C@@H](CSCc3ccccc3)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(C)c2cc1Cl 245325560 FSNKQDGCZZOLOW-OWHZGTRUSA-N 615.148 4.731 0 50 KJAA CC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccccc3Cl)c(C(=O)NCc3ncc(C(F)(F)F)cc3Cl)c2)CC1 263639953 PPYDGARJFLFBOZ-UHFFFAOYSA-N 630.476 4.807 0 50 KJAA C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1 1875252606 KSGDOQYAQWLKQA-MRXNPFEDSA-N 525.583 4.934 0 50 KJAA Cc1ccc([C@H](O)Cn2cc([C@@H]3COCCN3C(=O)c3ccc(-c4ccccc4C(F)(F)F)o3)nn2)cc1 2325852680 OGEZFLGRGOCJEK-XZOQPEGZSA-N 526.515 4.813 0 50 KJAA CCCS(=O)(=O)c1c(C(=O)c2ccc(OC)c(OC)c2)c2c3ccccc3ccn2c1S(=O)(=O)CCC 1194814 FMWPPMXUVLNJRD-UHFFFAOYSA-N 543.663 4.708 0 50 KJAA CCOc1cccc(-c2cc(C(=O)Nc3cnn(CC)c3C(N)=O)c3cc(Br)ccc3n2)c1 20214037 GICOGDNXEMTKRQ-UHFFFAOYSA-N 508.376 4.631 0 50 KJAA CCOc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(Br)c(O)c(OC)c4)[C@H]3C2=O)c1 245310094 HNXXTGRHWIMJPL-CQOQZXRMSA-N 539.382 4.613 0 50 KJAA COC(=O)C[C@H](c1cccc(O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253411360 ONKITAOSKQEMNC-UTONBFNKSA-N 661.704 4.937 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCc3ccco3)c(=O)cc1[C@H](NC(C)=O)CC2 253535979 ZZEPJVBOHSXQDY-VPUSJEBWSA-N 591.705 4.642 0 50 KJAA Cc1nc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)c2ccccc2n1 1857725948 BIXFWWNAWXANHR-VHKHQZOESA-N 505.707 4.723 0 50 KJAA COc1ccccc1N1CC[C@H](C)N(C(=O)c2ccc(Cn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)o2)CC1 2325831329 DWBAXTGODNYJNJ-INIZCTEOSA-N 601.452 4.959 0 50 KJAA O=C(NCc1cn(C[C@H]2[C@H](C3CC3)CCN2C(=O)c2cc3ccc(Br)cc3c(O)n2)nn1)NC1CCCCCC1 2325836241 HFZRQVCDOBRHLG-OZXSUGGESA-N 610.557 4.757 0 50 KJAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCC(C(=O)NCc3cn([C@@H]4CCCN(c5ccc(Br)cc5)C4=O)nn3)CC2)cc1 2325846865 SBKWXMFCARRQOK-JGCGQSQUSA-N 723.632 4.585 0 50 KJAA CC(C)Cn1c(CNS(=O)(=O)c2cccc3cccnc23)nnc1SCc1ccccc1Cl 12035797 ZAPGCETZQZZRGQ-UHFFFAOYSA-N 502.065 4.907 0 50 KJAA Cc1csc(CN2C(=O)c3cccc(N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)c3C2=O)n1 15066741 BAMZVVDWMDMMPD-UHFFFAOYSA-N 500.546 4.589 0 50 KJAA COc1ccc(C(c2c(O)nc(S)n(Cc3ccc(F)cc3)c2=O)c2c(O)nc(S)n(Cc3ccc(F)cc3)c2=O)cc1CN1CCCC1 150449255 ULLZLBIQULJLJF-UHFFFAOYSA-N 705.809 4.948 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 150607826 NVQUYMHVWUPHRT-DTDQMKFYSA-N 634.714 4.585 0 50 KJAA CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@@H](C)COC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 252346850 IDYBNOJYWRQMQM-ZJGHJZCSSA-N 545.717 4.887 0 50 KJAA Cc1cc(Br)cc(-n2cc(CC3CCN(C(=O)[C@H](C)N4C(=O)c5ccc(Br)cc5C4=O)CC3)nn2)c1 2325830417 IKBKTFDGQKHXKE-INIZCTEOSA-N 615.326 4.567 0 50 KJAA CCC(CC)N1C[C@H](C(=O)N2CC(NC(=O)[C@@H]3C[C@@]3(C)c3ccc(F)c(F)c3)(c3ccc(Br)cc3)C2)CC1=O 2325831401 GQQBJSCURMHWKM-XGGVPNMNSA-N 602.520 4.896 0 50 KJAA C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H](Cc2cn([C@H](C)c3ccc(Br)cc3F)nn2)C1 2325836777 UXCPSBYGKUPCBR-GVDBMIGSSA-N 607.322 4.761 0 50 KJAA CN(Cc1cccc(NC(=O)c2cc(Br)c[nH]2)c1)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1 2325838164 HLZZAMSZKULOLA-MHZLTWQESA-N 607.530 4.804 0 50 KJAA O=C(N1CCc2nc[nH]c2[C@H]1c1ccccc1)C12CCC(n3cc(-c4cc(F)c(F)cc4F)nn3)(CC1)C2 2325852758 RPFPTWFHKJKFML-AJVXGCDVSA-N 518.543 4.919 0 50 KJAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1cccc(O)c1 15000548 IURRHJGLEQMMFS-RDPSFJRHSA-N 503.986 4.740 0 50 KJAA Cc1[nH]c2c(C(=O)N3CCN(CCOc4cccc(CN(C)Cc5cscn5)c4)CC3)cccc2c1C 15071932 UPAYRSMWSSMDHV-UHFFFAOYSA-N 517.699 4.710 0 50 KJAA Cc1ccc(CN(CC(=O)N(C)Cc2ccccc2F)S(=O)(=O)c2ccc(Br)cc2)cc1 226033663 DKBDJQKVSXBSAT-UHFFFAOYSA-N 519.436 4.746 0 50 KJAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245247522 UMVXMLNBWBDDBL-XPGKHFPBSA-N 557.400 4.619 0 50 KJAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4sc(=O)n(-c5ccccc5)c4Cl)[C@H]3C2=O)c1 245327354 OOMMYEXRWKFMJF-BHIFYINESA-N 517.994 4.912 0 50 KJAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3scc4c3CCCC4)CC[C@@H]1OCc1cccc(c1)O2 952863434 AMHIGUQLIMOPIA-VMPREFPWSA-N 603.741 4.868 0 50 KJAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3c(F)cc(Br)cc3c2=O)cc1 1875354178 CCHNBXWIAABNCT-QHCPKHFHSA-N 535.373 4.685 0 50 KJAA O=C(Cc1ccc(Br)cc1)N[C@@H](C(=O)NS(=O)(=O)c1cc(Cl)ccc1Br)c1ccccc1 2325832802 RBNHWUBHMNEWKJ-OAQYLSRUSA-N 600.716 4.770 0 50 KJAA CC(=O)N1CCN(c2cccc(NC(=O)C(=O)N[C@@H](Cc3c(F)cccc3Cl)c3ccccc3Br)c2)CC1 2325833674 PWWWHBMALKBXLI-SANMLTNESA-N 601.904 4.949 0 50 KJAA COc1ccc(C(=O)N2CCCCN(C(=O)Cc3cnc4c(C)cccn34)CCCn3ccnc3-c3cccc(c3)OCC2)cn1 2356136929 BWHBCNSUUNOLCP-UHFFFAOYSA-N 621.742 4.686 0 50 KJAA O=C(O)CN1C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)N=C(c2ccccc2)c2ccccc21 95698407 WCXYOLGTVDFYTE-SSEXGKCCSA-N 531.568 4.820 0 50 KJAA in-vitro CCOc1ccc(CCNC(=O)C[C@@H](c2cc(OC)c3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1OCC 253470697 ACRYVEYLJYRDQH-QFIPXVFZSA-N 575.614 4.914 0 50 KJAA CCOCCOc1ccccc1C(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cc(ccc3OC)CCC(=O)N[C@H]2C1 952869196 YKKJCPLOZBZTPG-LMSSTIIKSA-N 574.674 4.765 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C[C@H]3CCCOC3)CC1)C(=O)NC2 1772705320 RTVVOLMGUQGRIX-AREMUKBSSA-N 645.753 4.575 0 50 KJAA COc1ccc(C(c2c(O)nc(S)n(-c3ccc(F)cc3)c2=O)c2c(O)nc(S)n(-c3ccc(F)cc3)c2=O)cc1CN1CCCC1 1775966973 YSVAWAUCIOFFJD-UHFFFAOYSA-N 677.755 4.830 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)c1nsnc1C)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857705036 PGEUILPDRAVZQE-ISKFKSNPSA-N 520.655 4.622 0 50 KJAA CC[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)[C@@H](CC)CN1Cc1ccccc1 2325844716 OVLLRKHWDSVOEA-VMPREFPWSA-N 615.800 4.825 0 50 KJAA O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1)Nc1nc2ccccc2s1 2855426 KPYHARZQHUWRHW-UHFFFAOYSA-N 518.599 4.677 0 50 KJAA COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NC4CCCCC4)C(=O)N23)cc1Cl 8594854 GMSOEAZYTCFZBI-QFIPXVFZSA-N 568.099 4.908 0 50 KJAA C[C@@H](CCCC(C)(C)O)NCc1cc2ccc(Cl)cc2n(CCS(=O)(=O)c2ccccc2)c1=O 20362934 DPPAIKKJQHXXHP-IBGZPJMESA-N 505.080 4.548 0 50 KJAA C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@@H](C)[C@@]1(C)O 33833648 BKGUPIVDQHHVMV-FUIJYPTOSA-N 514.571 4.610 0 50 KJAA biogenic,in-vitro CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccc(OC)cc3)C2)c1 170618175 ZYIMCVQCQWWBPK-DEOSSOPVSA-N 534.059 4.650 0 50 KJAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239173886 OWCWMOYRZUFRIP-PLUZNORWSA-N 509.389 4.595 0 50 KJAA COC(=O)C[C@@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1cc2ccccc2n(CC(C)C)c1=O 263585397 ICVCIDQEEMQCSQ-RUZDIDTESA-N 602.684 4.587 0 50 KJAA biogenic CCN1CC(=O)N[C@H]2CN(C(=O)c3sc(C)nc3C)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952862579 BPWPWANWEJIGBC-NSOVKSMOSA-N 606.745 4.731 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCc2ccnn2C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775981330 KHVQWAGMXTXMFE-SVBPBHIXSA-N 704.923 4.625 0 50 KJAA CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)O 1857784204 PGIRCXWAANHKJP-GIFXNVAJSA-N 506.599 4.968 0 50 KJAA CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)c(C(C)(C)C)c3)CC2)cc1C(C)(C)C 2325870236 OKRLBNZZJRQZJW-UHFFFAOYSA-N 566.786 4.774 0 50 KJAA COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Sc3nnc(C)s3)n2)cc1OC 2183163 DANCFYJCEXFKQT-UHFFFAOYSA-N 513.605 4.704 0 50 KJAA COCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(=O)cc(C)n1CCc1cccc(Cl)c1 15003856 JSPYNBGUDUCHIO-UHFFFAOYSA-N 508.062 4.778 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(C)c(C)c3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616110198 CLTAXZYPZMIGNE-ZWXJPIIXSA-N 643.781 4.832 0 50 KJAA CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CCN([C@H]3CCCN(Cc4ccccc4)C3=O)CC2)ccc1Cl 2325832860 SIZOKMZJIIGCDQ-MHZLTWQESA-N 615.583 4.768 0 50 KJAA COc1ccc(NC(=O)CSc2nnc([C@H](CC(C)C)NC(=O)c3ccccc3Cl)n2C)cc1 1129444 UPMCTHHTKZSDAV-FQEVSTJZSA-N 502.040 4.725 0 50 KJAA COc1cccc(OS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Oc4cccc(OC)c4)ccc2-3)c1 2690027 ZSYRQAVXDACANF-UHFFFAOYSA-N 538.599 4.810 0 50 KJAA COc1ccc2cc(S(=O)(=O)Nc3ccccc3F)ccc2c1S(=O)(=O)Nc1ccccc1F 8834406 ATPHKNVOZCBEOA-UHFFFAOYSA-N 504.536 4.728 0 50 KJAA CCOP(=O)(OCC)[C@@H](NCCN[C@@H](c1ccccn1)P(=O)(OCC)OCC)c1ccccn1 22852009 CUBULKKMANJKPG-FGZHOGPDSA-N 514.500 4.885 0 50 KJAA CO[C@]1(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1 77319659 SCDVHQXHQOSKCS-MYTZRPOQSA-N 506.595 4.834 0 50 KJAA in-vitro CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 1857800087 JWEPGUFHPFWNKB-UHFFFAOYSA-N 542.013 4.782 0 50 KJAA CCOC(=O)c1c(NC(=O)COc2ccc(Br)cc2Br)sc(C(C)=O)c1C 846868 BATNBVYYCGVMQD-UHFFFAOYSA-N 519.211 4.978 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(C)nn3C)n2-c2ccc(C)cc2)sc(C)c1C 2758662 KDCCLKNKFKMMNP-UHFFFAOYSA-N 524.672 4.870 0 50 KJAA CCOc1ccccc1CN1C[C@H](Sc2ccc(OC)cc2)C[C@H]1C(=O)NCc1cn2ccccc2n1 11786334 ZULJUKBSEWDBFS-FTJBHMTQSA-N 516.667 4.793 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cccc(C)c3C)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616091131 BKPBIXZCPMRPBX-ZWXJPIIXSA-N 643.781 4.832 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848442767 ISEGSUTVNWVWSK-RBISFHTESA-N 692.787 4.837 0 50 KJAA CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14531552 RCTRHHSOKXFIFI-PKOBYXMFSA-N 503.603 4.732 0 50 KJAA CN(Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)cc1)Cc1ccc2ncccc2c1 15005338 DIXZQZQPLJWHMW-NDEPHWFRSA-N 530.713 4.595 0 50 KJAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 101931069 WZMSSYBVZHFWQV-DEOSSOPVSA-N 533.572 4.539 0 50 KJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc5c(cc4[C@H](C)O)OCO5)c3N2)cc1OC 101960519 UNQLKEWKYSJNIF-IEBOFQNGSA-N 534.491 4.595 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)Nc4cc(C)c(C)cc4Br)cc3)c(=O)n2[C@H]1c1ccccc1 150349142 BBNXWUOFCXFGSJ-NAIWQIQESA-N 646.563 4.805 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCc4ccccc4C3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253395943 ARDZEHVDRZKLHZ-UCGGBYDDSA-N 599.728 4.884 0 50 KJAA biogenic CCOc1ccc(CN(C(=O)c2cc(-c3ccc(OC(C)C)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 1857799951 QDVXCWOIAUAYTC-JOCHJYFZSA-N 512.628 4.665 0 50 KJAA Cc1ccccc1C(=O)/C=c1/s/c(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n1CC(=O)N1C[C@H](C)O[C@@H](C)C1 2325835950 YSBPPURBIRIFIG-AAHPYSPESA-N 611.547 4.913 0 50 KJAA CC(C)Cc1cc(C(=O)N2CCN([C@H]3CCCN(C(=O)C4CC(c5ccc(OC(F)(F)F)cc5)C4)C3)C(=O)C2)ccc1N 2325845522 JWVATPDQBSJRFR-HEIUKZKOSA-N 600.682 4.835 0 50 KJAA Cc1c(Br)sc(C(=O)N[C@@H]2CC[C@@H]3CN(C(=O)c4sc5nccn5c4C)C[C@@H]3C2)c1C 2325876496 XQBXZZPJIXWTNZ-OWCLPIDISA-N 521.506 4.816 0 50 KJAA CCOC(=O)c1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)sc(C(N)=O)c1C 2192645 KMFPOPXWHCLZBR-UHFFFAOYSA-N 539.973 4.644 0 50 KJAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc(I)ccc1Cl 2859339 CKEJPVJMGVLMEZ-UHFFFAOYSA-N 509.760 4.980 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccccc1-c1nnn(C)n1 263585207 GHTCZRUACBDOGN-JSXXVDJESA-N 655.756 4.519 0 50 KJAA biogenic CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2ccc(O)cn2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818168 OELINNRTZXTDIP-UIOOFZCWSA-N 689.864 4.674 0 50 KJAA O=C(O)CCN(Cc1cc(Br)c2c(c1)OCCO2)Cc1c[nH]nc1-c1ccc(Cl)cc1 2325850109 MDADCRALYNLVBY-UHFFFAOYSA-N 506.784 4.741 0 50 KJAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2ccccn2)nc2ccc(Br)cc12 1073467 YPZNCDGGPFPZGS-UHFFFAOYSA-N 517.383 4.784 0 50 KJAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1Br 1128281 JJOKVFLDIBQFTD-OAHLLOKOSA-N 532.464 4.599 0 50 KJAA Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2871689 GXNOPEZCSSXSER-UHFFFAOYSA-N 577.109 4.740 0 50 KJAA COc1ccc(C(=O)N(Cc2ccc(OC3Cc4ccccc4C3)cc2)[C@H]2CCCCNC2=O)c(OC)c1OC 102700861 OUEFJFQWHZKOEP-MHZLTWQESA-N 544.648 4.570 0 50 KJAA CCOC(=O)C1=C(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccco1 138429760 UULVPCIZJDYXFM-VWLOTQADSA-N 546.967 4.814 0 50 KJAA COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2occ(C(=O)c3ccccc3)c2c1 334161469 ZNPSLZUEEFRZJX-SANMLTNESA-N 508.530 4.650 0 50 KJAA CC(C)CCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772817072 GFTKPZSBWJRTFN-FIPFOOKPSA-N 638.860 4.915 0 50 KJAA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Br)c1 2840821 SHQRAMLHIFSLNM-UHFFFAOYSA-N 522.856 4.683 0 50 KJAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CCOc2c(cc(-c3cc(Cl)ccc3OC)cc2OC)C1 11995539 ATJVJYWSOHRBBW-JOCHJYFZSA-N 522.985 4.880 0 50 KJAA COc1ccc(CCNC(=O)c2cnn3c2N[C@@H](c2ccccc2OC)C[C@H]3C(F)(F)F)cc1OC 12845604 ZFBCVHMJVCBBMA-GCJKJVERSA-N 504.509 4.542 0 50 KJAA Cc1cc(=O)c(C(=O)N2CCC(O)CC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccc3c(c1)OCO3)C2 102499973 LKPCCNALCVENRX-RUZDIDTESA-N 558.578 4.880 0 50 KJAA COc1ccc(CN2C[C@@H](C(=O)NCCc3ccccc3)C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C2)cc1OC 102526377 YVVGSTRLSMMXEM-WUFINQPMSA-N 541.692 4.628 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOc1ccc2c(c1)OCO2 253413420 UTEGAUDSEYDCHE-UMPYMBDESA-N 661.752 4.614 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 409415046 RXOOFAKPNMCCSD-XDFJSJKPSA-N 724.859 4.683 0 50 KJAA COc1ccc([C@@H]2SC[C@H](NC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2C(=O)O)c(OC)c1 1350724236 VCOTXNPPUPDBKS-NXJWQGAFSA-N 576.671 4.605 0 50 KJAA Cc1cc(/C=c2\s/c(=C\C(=O)c3ccc(C(C)(C)C)cc3)n(CC(=O)N3C[C@H](C)O[C@H](C)C3)c2=O)ccc1Oc1cccnc1 2325834077 ACMSLBKYIPUJIS-XWIICRLMSA-N 625.791 4.831 0 50 KJAA COc1ccc(Br)c(CN(C)c2nnc(C3CC3)n2Cc2ccc(OCC(F)(F)F)nc2)c1 2325843154 XIXOHDBUIDFPIY-UHFFFAOYSA-N 526.357 4.947 0 50 KJAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@H]3CN(Cc4ccccc4)C[C@@H]3C)c2)c1 2325850095 LTJOPRIFBPNJTF-FNZWTVRRSA-N 500.599 4.758 0 50 KJAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4c(-c5ccccc5)noc4C)C3)CN1C(=O)CC2 2356134178 CAOCJXNVKAGXNJ-OYFGVDPJSA-N 628.770 4.822 0 50 KJAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1OC(C)C 8869828 SUHJNBIBSNEJQH-UHFFFAOYSA-N 509.643 4.972 0 50 KJAA COc1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCC(=O)Nc1ccc(OC(F)(F)F)cc1 33354590 SILMJFOEWMLHOA-ZMOGYAJESA-N 569.561 4.998 0 50 KJAA COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 169685075 AGBSXNCBIWWLHD-HXUWFJFHSA-N 555.422 4.694 0 50 KJAA in-vitro COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NC[C@H](O)c2cccc(O)c2)cc1 1857526725 VFFLQAHSUUOJFM-QHCPKHFHSA-N 513.546 4.930 0 50 KJAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N(C)Cc3cccc(-n4nc(C)cc4C)c3)cc(c1)-n1ccnc1-2 1857725998 DPVNVSJVZYEUHG-UHFFFAOYSA-N 576.657 4.631 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cc(-n4cccn4)ccc3Cl)C[C@@H]21 1875240358 BETKMGPFIMFTCQ-LADGPHEKSA-N 559.022 4.703 0 50 KJAA Cc1ccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)cc1 12245515 FLFKASAJAWLXKL-UHFFFAOYSA-N 526.681 4.523 0 50 KJAA COc1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2CN2CCC(c3nncn3C)CC2)c1 12283232 NHZIOGNOKLNHBJ-UHFFFAOYSA-N 511.626 4.888 0 50 KJAA O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 226922044 OCIIPZZPFIZDPZ-TUAOVVRQSA-N 503.583 4.999 0 50 KJAA CCc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3F)c2)c1 1875352658 OQBAWPCJJKWFGL-UHFFFAOYSA-N 550.568 4.750 0 50 KJAA C[C@H](c1ccc(F)cc1)N1CCC[C@@H](NC(=O)N=c2[nH]nc(-c3cc(Cl)cc(Cl)c3)s2)C1=O 2325852204 WDYJWPLKVPOWEV-KZULUSFZSA-N 508.406 4.947 0 50 KJAA O=C(OCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1)[C@@H]1CCCN(C(=O)N2CCc3sccc3C2)C1 2325875237 KTIJFIBYEAUOOB-TZIWHRDSSA-N 552.678 4.514 0 50 KJAA O=C1C(Cl)=C(Nc2ccccc2)C(=O)N1c1ccccc1N1C(=O)C(Cl)=C(Nc2ccccc2)C1=O 946363 QBMPXSZSQBAPLR-UHFFFAOYSA-N 519.344 4.558 0 50 KJAA COc1cc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)ccc1OCCC(C)C 1775993 XMTCCRMBUQOZBX-DEDYPNTBSA-N 500.418 4.562 0 50 KJAA CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2)n1C 2841907 FIAJYQYMAPCJBL-OAHLLOKOSA-N 516.465 4.923 0 50 KJAA CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC 4214363 ZCDNRPPFBQDQHR-SSYATKPKSA-N 666.724 4.698 0 50 KJAA in-man COc1ccccc1CNC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(C)cc1)S2(=O)=O 8592644 VEAPAUGZXKAMCY-UHFFFAOYSA-N 546.674 4.578 0 50 KJAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1 16345602 JVMXAURTUBPCED-UHFFFAOYSA-N 513.685 4.919 0 50 KJAA C[C@@H](NC(=O)c1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)[nH]c1=O)c1cccc2ccccc12 19811543 SKYGXULRBOPNKX-NOENIZQJSA-N 506.650 4.850 0 50 KJAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817182 LKAJEGPFVORAND-NVQXNPDNSA-N 668.698 4.563 0 50 KJAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C3CC3)cc2)cc1OCC 1875337189 PXKVISLAYFGCLC-UHFFFAOYSA-N 516.520 4.934 0 50 KJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nc5c6cnn(-c7ccccc7)c6ncn5n4)c3N2)cc1 2802490 XJRVCYSPGZGIGK-SFTDATJTSA-N 531.502 4.996 0 50 KJAA COc1cc2nc(SCC(=O)Nc3ccc(Br)cc3)n(-c3ccccc3)c(=O)c2cc1OC 2840835 NEHOMSSADUHBRQ-UHFFFAOYSA-N 526.412 4.896 0 50 KJAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)[nH]c1=O 12332424 HIQFJJLKNVURNG-RECKVYTFSA-N 515.698 4.726 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 100534315 UIBFDALQWOEMCN-DDIUQFJASA-N 614.720 4.793 0 50 KJAA CC[C@@H](C)C(=O)N1c2cc(C)ccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 150423949 LCJWBNQCTFKZOY-OAHLLOKOSA-N 647.793 4.958 0 50 KJAA CCCc1nc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@@H]3C2)cs1 1615707146 DXCHLNLNIVZNIU-VWNXMTODSA-N 535.666 4.759 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CN2CCCCC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775981724 NRSWQHHVTDJEHC-SVBPBHIXSA-N 693.940 4.745 0 50 KJAA COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1-c1nc(-c2ccccc2)c(-c2oc(C)cc(=O)c2O)[nH]1 1848442553 AMOJOJSMZXKHOP-UHFFFAOYSA-N 501.495 4.663 0 50 KJAA O=C(N[C@H](Cc1cccc(C(F)(F)F)c1F)C(=O)O)c1c[nH]cc1-c1cc(Br)c2c(c1)OCCO2 1875351371 TZORNBUPEXROKM-QGZVFWFLSA-N 557.294 4.799 0 50 KJAA O=C(NCCSc1ccc(Br)cc1)N1CCN(C(=O)c2cc3sccc3s2)CC1 1875351956 ODOOKEVARRBSHU-UHFFFAOYSA-N 510.504 4.985 0 50 KJAA CCN(CC)c1ccc(-c2cn([C@H]3C[C@@H](C(=O)OC)N(C(=O)Cc4ccc(Br)c(Br)c4)C3)nn2)cc1 2325836048 AQEJYKJWNMLTNP-RDPSFJRHSA-N 619.358 4.874 0 50 KJAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4OC)c(C)c3c2=O)sc2c1CCCC2 1911932 TZSUZHDASUMTFC-UHFFFAOYSA-N 580.688 4.783 0 50 KJAA CCOC(=O)c1ccc(NC(=O)COc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)cc(=O)c3c2)cc1 1978152 KXJKCSHRIQNWKS-UHFFFAOYSA-N 533.533 4.680 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2992271 IZAFZSPEXDLPSV-GMPUOFRTSA-N 563.473 4.723 0 50 KJAA CCOc1ccccc1N1CCN(Cc2cc3cc4c(cc3n(Cc3cccc(F)c3)c2=O)OCO4)CC1 23367044 RVXFOFZJRSVLJV-UHFFFAOYSA-N 515.585 4.639 0 50 KJAA COc1ccc2c(c1)[C@H](NC(=O)CSc1nnc(COc3ccccc3Cl)n1-c1ccccc1)CO2 45068240 HAVBXJSOSRQNNZ-OAQYLSRUSA-N 523.014 4.850 0 50 KJAA C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)N(c1ccccc1)S(C)(=O)=O 59626818 LZMDEAVEJDDVNE-OAHLLOKOSA-N 542.466 4.587 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2coc3ccccc3c2=O)cc1OC 263585876 NMYTWDLIORMCAL-MRXNPFEDSA-N 512.470 4.730 0 50 KJAA biogenic C[C@H](NC(=O)c1ccc(Cn2cc(COc3cc(Br)ccc3C(=O)O)nn2)cc1)c1cccc(F)c1 1875327148 SDINURHEXNIUPN-INIZCTEOSA-N 553.388 4.996 0 50 KJAA COc1c(F)c(F)cc2c(=O)c(C(=O)NC3CCC(c4cn(Cc5cc6ccccc6n(C)c5=O)nn4)CC3)cn(C3CC3)c12 2325835223 HJBHJMJQXGMTIA-UHFFFAOYSA-N 614.653 4.571 0 50 KJAA Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)oc2ccc(Cl)cc12 16391766 BFKLEQDAKCRUKM-DOMZBBRYSA-N 521.060 4.750 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCCN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)C2 97950249 WPRXLGAEYFYLRJ-UHFFFAOYSA-N 648.782 4.854 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2ccc[nH]2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818099 ZTFLGBVFHWCEQM-DQEYMECFSA-N 661.854 4.901 0 50 KJAA C[C@H](CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525688 WSTKGNAYSQFSDX-QYXGQHSKSA-N 622.847 4.904 0 50 KJAA Cc1ccc(-c2cc(-c3nnc(S[C@@H](C)C(=O)Nc4ccc(Br)c(C)c4)n3N)n[nH]2)cc1 1875352008 PWRRKKVZOPGMNP-AWEZNQCLSA-N 512.437 4.548 0 50 KJAA CN(Cc1ccc(Br)cc1Oc1cccc(Cl)c1)C(=O)C(=O)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 2325846319 DKTSZWHSBWPCDO-QHCPKHFHSA-N 611.880 4.533 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)c2ccc(F)cc2)cc1 2876490 YDNJIQKDTLMGRE-UHFFFAOYSA-N 511.344 4.570 0 50 KJAA O=C1c2cccc(N3CCN(C4CCN(CCc5ccccc5)CC4)CC3)c2C(=O)N1Cc1ccccc1Cl 11998242 FUIUQIXQCNVVIH-UHFFFAOYSA-N 543.111 4.965 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)c1 14996039 RUSFOPDDOHIAQP-UHFFFAOYSA-N 520.652 4.575 0 50 KJAA CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC[C@H](C(=O)N2CCc3ccc(Br)cc3[C@H]2CO)C1 1875346383 BZVARBNYDICHSK-FDDCHVKYSA-N 549.893 4.617 0 50 KJAA C[C@H](Sc1ccnc2cc(Cl)ccc12)C(=O)N[C@@H]1CCN(c2cc(Br)cc(C(=O)O)c2)C1=O 1875350944 GECJUOPMOKDSIK-KPZWWZAWSA-N 548.846 4.751 0 50 KJAA CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(N/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=O)c3ccccc32)c1 2325707068 AVBDLZKQQPOGCX-QUPMIFSKSA-N 601.773 4.726 0 50 KJAA O=C(Nc1ccc(F)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)c1)c1ccc2c(c1)OCO2 2325875360 OREJTQDXQYFGSF-CQSZACIVSA-N 513.884 4.591 0 50 KJAA CCOc1cc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc(OCC)c1OCC 678986 KHJSXDRNZPZYRD-UHFFFAOYSA-N 528.412 4.923 0 50 KJAA Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(Br)cc1 2867093 KRNXCYSKMFYTQL-UHFFFAOYSA-N 528.354 4.508 0 50 KJAA CCOc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3cccc(Cl)c3)C4=O)CC2)ccc1OC 12152128 JRXJZARJZYGAAN-UHFFFAOYSA-N 520.029 4.866 0 50 KJAA COc1cc(CN(C(=O)Cc2cccc(C(F)(F)F)c2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 101234963 POLYXXRZKJUSKZ-VWLOTQADSA-N 555.597 4.971 0 50 KJAA Cn1cc(N(C(=O)c2ccccc2)[C@@H](C(=O)NCc2ccccc2)C2CCN(C3CCCCC3)CC2)cn1 2325826510 CZMIHIOPWHCEMA-GDLZYMKVSA-N 513.686 4.797 0 50 KJAA O=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2Cl)ccc1Cl)N1CCN([C@H]2CCCN(Cc3ccccc3)C2=O)CC1 2325846701 NIUBPXLZVPGGCC-MHZLTWQESA-N 619.546 4.882 0 50 KJAA CCn1c(CNC(=O)c2ccc(Br)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 2843773 PGLPRRZEMMIVMM-UHFFFAOYSA-N 516.465 4.845 0 50 KJAA CCOc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2CC)cc1 2852290 LTQDRLRVXMVAAY-UHFFFAOYSA-N 508.431 4.916 0 50 KJAA CN1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14740842 DQQGHZHXCMTFJK-HFASVGIHSA-N 516.661 4.656 0 50 KJAA O=C(c1ccc(N2CCCCC2)cc1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 14882310 FZMJTYJIQBGULC-UHFFFAOYSA-N 514.670 4.626 0 50 KJAA COc1ccc(CO[C@@H](COCOCC[Si](C)(C)C)C[C@H](O)CC(=O)N2C(=S)SC[C@@H]2C(C)C)cc1 169834476 DSVYEVCQNBWSIS-QPTUXGOLSA-N 557.851 4.935 0 50 KJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)N(c4ccccc4)O[C@H]3C2=O)c1 230005797 QGGHOGJQZWHCFH-UPRLRBBYSA-N 540.597 4.814 0 50 KJAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCC[C@@H]2C(=O)Nc3ccc(OC)cc32)OCO4)cc1 1857526659 QZFKVMNBKPSBIM-IBGZPJMESA-N 514.534 4.630 0 50 KJAA O=C(c1ccccc1Cl)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 1857800177 OEADBFMJWLISGY-UHFFFAOYSA-N 532.018 4.991 0 50 KJAA CC(C)(NC(=O)c1ccc2nc(-c3ccc4ccccc4c3)[nH]c2c1)c1cn(-c2nc(N3CCCCC3)nc(N3CCOCC3)n2)nn1 2325830905 UGKDOVMQZLARKH-UHFFFAOYSA-N 643.756 4.641 0 50 KJAA CCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccc(Br)cc1-2 1130153 PEOFBSUZIMASRR-FQEVSTJZSA-N 501.362 4.586 0 50 KJAA CC(=O)Nc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccccc3)ccc2OC(=O)c2ccccc2)cc1 1234559 XASXECZXIVZBPA-UHFFFAOYSA-N 515.543 4.916 0 50 KJAA Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N(C)C1CCCCC1 12162218 WIPGOZIBJVWUOM-UHFFFAOYSA-N 506.603 4.576 0 50 KJAA Cc1cc(C)n(CCC(=O)N(Cc2ccco2)Cc2cc3ccc(Cl)cc3nc2N2CCOCC2)n1 20448962 HWXQWQYXBIGCGH-UHFFFAOYSA-N 508.022 4.750 0 50 KJAA C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 34177740 VBGDQDJVTLQGNO-JXLWEQSJSA-N 512.643 4.548 0 50 KJAA biogenic,in-vitro CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C 162405344 BLUGYPPOFIHFJS-UUFHNPECSA-N 771.082 4.848 0 50 KJAA CC(=O)c1ccc2ccccc2c1OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239235526 WCYAYJCZIKECKV-DPJVODHMSA-N 505.570 4.612 0 50 KJAA CC(=O)N[C@H]1[C@H](OC(=O)CC[C@@H](C)COC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253498178 IDYBNOJYWRQMQM-JKXGQEOPSA-N 545.717 4.887 0 50 KJAA C[C@H](NC(=O)CCCCCCCCC(=O)N[C@H](C)[C@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 239386690 PZRMTWUETISIOM-JGZRHYTASA-N 524.658 4.797 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(Cc2nc(O)c3ccccc3n2)CC1 409413514 NDDIECMNVNWXSH-NESNIVEGSA-N 724.859 4.683 0 50 KJAA Cc1cc(=O)c(O)c(C2(CC(=O)NCC3(Cc4nc5ccccc5[nH]4)CCCCC3)CCSCC2)o1 1776111515 CEQJULMOBMQPOX-UHFFFAOYSA-N 509.672 4.994 0 50 KJAA COC(=O)COc1ccc(-c2cnccn2)cc1CN1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857706622 XBIUBDUEJFJDNC-NDEPHWFRSA-N 572.706 4.684 0 50 KJAA O=C(c1cn2ccccc2n1)N1CCC(Oc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 67803656 GNKSIWVQDBETPO-UHFFFAOYSA-N 530.072 4.994 0 50 KJAA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4c(Cl)cccc4Cl)c(=O)n32)ccc1OC(C)=O 101130666 BIHYBUZOKCBPLI-RLGZEVEKSA-N 589.497 4.675 0 50 KJAA CCOC(=O)[C@@H](Cc1cc(Cl)cc(Cl)c1)NC(=O)C1CCN(C(=O)c2cc(Cl)ccc2OC)CC1 1875347910 YOTXRYPGXVQYMR-OAQYLSRUSA-N 541.859 4.798 0 50 KJAA Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCC[C@@](O)(c2cn([C@@H](C)c3ccc(F)c(Br)c3)nn2)CC1 2325832932 UTVKOLYCHYAHIX-WRONEBCDSA-N 612.548 4.829 0 50 KJAA Cn1ccnc1SCc1c(C(=O)N2CC(F)(c3cn(Cc4ccc(F)nc4Br)nn3)C2)oc2ccccc12 2325836315 JFSKXGJOOSSDIJ-UHFFFAOYSA-N 600.449 4.716 0 50 KJAA O=C(c1ccccc1-n1cc(Cn2cnc(-c3ccccc3)c2)nn1)N1CC[C@H]([S@](=O)c2ccc(Br)cc2)C1 2325836652 RIFKYYHIKZSIBK-JJDPYXMGSA-N 601.530 4.964 0 50 KJAA CCOC(=O)CCNC(=O)[C@@H](c1cnn(CC)c1C)N(C(=O)c1cc(C)n(C(C)C)n1)[C@H](C)c1ccc(OCC)cc1 2325839179 LDWFDRHHTMRWRH-KPURRNSFSA-N 580.730 4.710 0 50 KJAA COc1cccc([C@@H]2CCCN(C(=O)c3ccc(Cn4cc([C@](C)(O)c5ccccc5)nn4)cc3)C2)c1F 2325852662 NYVZGMYSTFXGHM-WVXBCFDCSA-N 514.601 4.750 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)Cc1c[nH]c3ccccc13)CC(=O)N[C@H]2C(C)C 2356140229 ZQEZXJKHWHIBPF-KVUJLMPWSA-N 681.819 4.651 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 2055754 NOSPBYXFUPSOEG-DDBFQISPSA-N 584.694 4.785 0 50 KJAA CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)NO)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 6716615 HUASEDVYRABWCV-NDEPHWFRSA-N 629.824 4.551 0 50 KJAA investigational Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 59603661 ZAISKQDZJMJTKZ-UHFFFAOYSA-N 574.732 4.597 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3cccc(OC)c3OC)cnc2n1Cc1ccccc1 102388124 SCGSSISCCMPYDG-XMMPIXPASA-N 544.608 4.618 0 50 KJAA Cc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1cccc(Cl)c1 170618165 RPYUZNULZFIREA-HSZRJFAPSA-N 504.033 4.560 0 50 KJAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccccc2NCc2ccccn2)CCCCNC(=O)[C@@H](C)NC1=O 1704331181 PMTGEKGQIYKRTH-XGZFDELHSA-N 745.925 4.623 0 50 KJAA COc1ccc(-c2ocnc2C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)cc1 1857740890 RNPOFAPWQNNWKX-CEMRLSHNSA-N 564.727 4.770 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N3CCOC[C@@H]3c3cccc(Br)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C 2325847179 ARHQEVUKUREDMQ-RUZDIDTESA-N 659.990 4.939 0 50 KJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSC1=N/C(=C/c2cnn(C)c2)C(=O)N1CC(C)C 2786036 BICFCFBEZCVTAP-SRZZPIQSSA-N 551.694 4.892 0 50 KJAA N=C(NC(=O)OCc1ccccc1)N(CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1 72099795 YSGAXJCIEJGVFV-VWLOTQADSA-N 576.606 4.646 0 50 KJAA in-vitro C=CC1=C(C)/C(=C\C2=N/C(=C/c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O 100288986 QBUVFDKTZJNUPP-MSGWKZGBSA-N 582.657 4.807 0 50 KJAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2cccc3cccnc23)cc(OC)c1OCCc1ccsc1 102703544 GRHYDHVTTJKYLM-DEOSSOPVSA-N 595.743 4.795 0 50 KJAA Cc1ccc(CN(CCc2cccnc2)C(=O)c2ccc(=NCc3ccc(N4CCCC[C@@H]4CCO)nc3)[nH]c2)cc1 1875361156 SHBIAFRTQVYZPC-WJOKGBTCSA-N 564.734 4.840 0 50 KJAA C[C@@]1(c2ccc(F)c(F)c2)C[C@H]1C(=O)N1CC(NC(=O)CN2C(=O)CSc3ccccc32)(c2ccc(Br)cc2)C1 2325847202 BMDVYSGPFUFYDX-LGGPFLRQSA-N 626.523 4.998 0 50 KJAA Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c2ccccc2)cc1 1156929 NNLCQIISQBEMGB-HSZRJFAPSA-N 517.481 4.745 0 50 KJAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 12375221 BHJLXMGVZGASSY-QFBILLFUSA-N 502.493 4.565 0 50 KJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)C2 14997495 TVOSLQKVHPDWLP-QHCPKHFHSA-N 502.636 4.821 0 50 KJAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2ccc(F)c(F)c2)CN1Cc1cccc(Cl)c1 32523833 YOISIDPICKCKBQ-NVQXNPDNSA-N 501.980 4.849 0 50 KJAA O=C(c1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4cccc(C(=O)c5ccccc5)c4)C(=O)[C@@H]23)c1 239433053 XDQQGNXZUDBWGW-LFAPAAFUSA-N 606.634 4.876 0 50 KJAA CCc1cc(Br)cc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 244900203 ZXZSJAGPIJZABH-KVFBUXGHSA-N 521.455 4.931 0 50 KJAA COc1ccc(-c2cn(C[C@@H]3CCN(C(=O)[C@@H]4[C@H](C)C=C[C@@H]5C(=O)N(Cc6ccccc6)C(=O)[C@@H]54)CC3(F)F)nn2)c(Cl)c1 2325835125 FEOXIJASURCWSV-QTGYTWBGSA-N 624.088 4.714 0 50 KJAA Cc1ccc(C(=O)N(Cc2ccc(N)c(C)c2)C[C@H]2CCCCO2)c(-n2cc(Cn3cc(Cl)cn3)nn2)c1 2325842740 GYVKKWRWINXVMN-XMMPIXPASA-N 534.064 4.576 0 50 KJAA COc1cc(NC(=O)c2ccccc2I)c(OC)cc1NC(=O)c1ccccc1 1151098 WYQGCOYVRRNHER-UHFFFAOYSA-N 502.308 4.813 0 50 KJAA CN(C)c1ccc(N2C(=O)[C@H](CC(=O)Nc3c(Cl)cccc3Cl)N(C[C@@H]3CCCO3)C2=S)cc1 2307778 VFFWEKANGLVRLB-PXNSSMCTSA-N 521.470 4.569 0 50 KJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1CCc1ccccn1 14743514 GNWUTIJXHFYJJM-HNNXBMFYSA-N 503.525 4.952 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)N[C@@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c1 14987081 OPVMWZLWKQMMEQ-QFIPXVFZSA-N 530.716 4.767 0 50 KJAA CC(C)N1C[C@H](NCc2cccc(Oc3ccccc3)c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 32586982 BOLNXVKNAMCOIZ-SQHAQQRYSA-N 501.627 4.507 0 50 KJAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229899701 XPWOMIFNBDIXNV-BJESRGMDSA-N 508.336 4.894 0 50 KJAA CCOC(=O)c1sc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@@H](C)CC)nc1C 230152165 ZJAVRNUVHJASAR-AXNJZRPJSA-N 666.797 5.270 0 50 KJAA CCOc1ccc(CCNC(=O)C[C@@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)c3ccccc3oc2=O)cc1OCC 253470647 UZGHGNACAYBHEF-NRFANRHFSA-N 605.640 4.923 0 50 KJAA O=C(c1ccc2c(c1)nc(O)n2[C@H]1CC[C@H](O)CC1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857702746 BKYOCUCMESDLFZ-ZONZVBGPSA-N 546.712 4.930 0 50 KJAA Cc1nc2ccccc2n1CCC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N1C2 1857740488 PPCGSMIIZFAKRM-UCWBBBRQSA-N 549.760 4.541 0 50 KJAA CCOC(=O)C1=C(C)N=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(OC)c(OC)c1 974086 WYGXEVQGKPYDCV-IRLDBZIGSA-N 545.455 4.901 0 50 KJAA O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1506120 UFFXOXQFYXYLJI-UHFFFAOYSA-N 505.621 4.750 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 8454383 NZZKIHXNXVYFNC-ZDGAQAAHSA-N 584.572 4.608 0 50 KJAA C[C@H](c1cccs1)N1C(=O)c2cccc(N3CCN(Cc4cccn4-c4nccs4)CC3)c2C1=O 12148950 SHAGOKUSMOHSOU-GOSISDBHSA-N 503.653 4.675 0 50 KJAA COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253396159 AVDAMQNALPSANO-XDCSYDRFSA-N 691.730 4.945 0 50 KJAA biogenic COc1ccc(-c2cccc(C(=O)N3CC(NC(=O)C(=O)N4[C@@H](C)CCC[C@@H]4C)(c4ccc(Br)cc4)C3)n2)cc1 2325830499 KJILXXFTHHXBRW-SFTDATJTSA-N 605.533 4.777 0 50 KJAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N3C[C@H](C)N(Cc4cn(CC(=O)Nc5cc(Cl)cc(Cl)c5)nn4)[C@H](C)C3)C2)c1 2325845616 MJJNPTFTKFIYDG-TZRRMPRUSA-N 640.616 4.814 0 50 KJAA Cc1cccc(OCC(=O)N2CCN(C(=O)C(=O)N[C@H](c3ccccc3)[C@H]3C[C@H]3c3ccc(Br)cc3)CC2)c1C 2325846081 YPWWUIBTCVKAEN-FEVNIDIWSA-N 604.545 4.777 0 50 KJAA Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3cc(Cl)ccc3Oc3cccc(Br)c3)CC2)c1 2325847764 QAQBNDYEHACMQI-UHFFFAOYSA-N 606.926 4.983 0 50 KJAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(Br)c1 2921152 IREWEVCUYLTHQV-UHFFFAOYSA-N 530.415 4.960 0 50 KJAA CN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)c3cccc(N4CCNC4=O)c3)CC2)c1 14995799 KYBOQGSCJOYPOS-UHFFFAOYSA-N 504.656 4.593 0 50 KJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(OC)c6ccccc56)CC4)c3C2=O)cc1 20271402 OBVPYZRDYHSLML-UHFFFAOYSA-N 521.617 4.975 0 50 KJAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 43760861 UNXQKKCTSBMTLV-ZDJNHPEVSA-N 502.611 4.798 0 50 KJAA O=C(NN1C(=O)[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O)c1cccc(Br)c1 138080357 RXVFDTUMGMCGSZ-NEWJYFPISA-N 501.380 4.833 0 50 KJAA aggregator O=C(Nc1ccc(Br)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239235455 WAEUDQRNCXAMJE-HJQCKMEQSA-N 525.830 4.705 0 50 KJAA CCOc1cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@@H]4C[C@@H]3[C@@H](C(=O)OC)[C@H]2OC)cc(OCC)c1OC 247652797 OAHKGCZRPCQUJS-WBQVXZFASA-N 636.742 4.951 0 50 KJAA CSCC[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(-c2cccs2)no1 1776111220 HHHVILHHHMHYKC-OAHLLOKOSA-N 521.686 4.531 0 50 KJAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1C[C@H](C)N(Cc2cn([C@@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)[C@H](C)C1 2325830310 FKTVDGSPUQYSOH-RLPNJSHFSA-N 691.627 4.886 0 50 KJAA Cc1ccc(Br)c(S(=O)(=O)NCCN2CCC(=O)N(CCOc3ccc4cc(Br)ccc4c3)C2=O)c1 2325830611 NAQNCWGZVJRLME-UHFFFAOYSA-N 639.366 4.685 0 50 KJAA CC(C)(NC(=O)c1ccc(=O)n(-c2cccc(Br)c2)c1)c1cn([C@@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325830991 WXELHQOBSCFWII-JOCHJYFZSA-N 640.336 4.597 0 50 KJAA O=C(Nc1ccc(CC(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1)c1ccc(Br)cc1 2325848303 DCZNYCRRANSILO-UHFFFAOYSA-N 615.322 4.756 0 50 KJAA O=C1c2ccccc2C(=O)N1C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626760 URTFQXGKDAQQFG-OAHLLOKOSA-N 528.200 4.977 0 50 KJAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2c(F)c(F)cc(F)c2F)sc(C(=O)N(CC)CC)c1C 1066830 OUINMWBEVVCOPF-NSHDSACASA-N 504.502 4.678 0 50 KJAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CC(C)(C)OC3 1219096 VMRBQFAGMAJMJW-UHFFFAOYSA-N 509.447 4.716 0 50 KJAA CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 3812144 MOTJMGVDPWRKOC-QPVYNBJUSA-N 510.631 4.694 0 50 KJAA investigational COc1cc(OC)cc(C(=O)NCc2nnc(SCCc3ccccc3)n2-c2cccc(OC)c2)c1 12243406 YLYXUBUOYBREGA-UHFFFAOYSA-N 504.612 4.558 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 59758375 OVAIRCGUOVUJJU-UHFFFAOYSA-N 542.057 4.809 0 50 KJAA CCOC(=O)c1sc(N[C@@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 97950962 PDCCPSFHKAVBQH-HXUWFJFHSA-N 537.849 4.957 0 50 KJAA CC1(C)N=C(O)N(C[C@H](O)COc2ccc(C3(c4ccc(OC[C@@H](O)CN5C(=O)C(C)(C)N=C5O)cc4)c4ccccc4-c4ccccc43)cc2)C1=O 150454176 IVNCSVGYHHZQIS-NSOVKSMOSA-N 718.807 4.599 0 50 KJAA O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F 150630472 HOIKECWWQGNFEP-CDSRXRBVSA-N 647.358 4.816 0 50 KJAA O=C(Oc1ccc(OCc2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239259351 ZBYFVANBDHDMNC-RMLFXWQJSA-N 519.597 4.835 0 50 KJAA COc1cc([C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471786 ZQYCVAZEFQQFLK-QGZVFWFLSA-N 507.461 4.859 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(N4CCCC4)cc3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952862511 AKHUKARHUGREPX-JHOUSYSJSA-N 642.797 4.856 0 50 KJAA COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 1775956872 WUDBXVQNMOTFEE-LYUXUZFVSA-N 720.897 4.884 0 50 KJAA biogenic O=C1CN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CCN1Cc1cn(-c2ccc(Br)cc2)nn1 2325836436 MNSXVNLUOSPEBZ-UHFFFAOYSA-N 603.502 4.948 0 50 KJAA O=C(CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1F)N[C@H]1CCN(c2cccc(Br)c2)C1=O 2325843939 UDBBRLNGYSMGBB-QHCPKHFHSA-N 608.917 4.744 0 50 KJAA CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)N2CCN(Cc3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)C(=O)C2)CC1=O 2325845995 WSMGYRSMMAPDBX-MSOLQXFVSA-N 603.938 4.965 0 50 KJAA COc1ccc(-c2nc(CN3CCC(C(=O)NCCN(CC(C)C)CC(C)C)CC3)c(C)o2)cc1OC 8597485 YTWLXNVTKYVXIT-UHFFFAOYSA-N 514.711 4.609 0 50 KJAA O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc2c(c1)OCO2 11789385 GWVNSEWIDQMSDR-QPPBQGQZSA-N 518.614 4.525 0 50 KJAA COc1ccccc1N(C[C@@H](O)COc1ccc(OC[C@H](O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 150463972 AGOLLMOLNHTNHS-LOYHVIPDSA-N 748.876 4.974 0 50 KJAA COc1ccc(CN2CCN(C(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c(OC)c1OC 150653044 KPEAEJPEKSZSBI-SMCANUKXSA-N 764.942 4.767 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252549674 RQTMGTAWTSXJEW-RUZDIDTESA-N 567.727 4.998 0 50 KJAA COc1cc([C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253471756 ZAPLABAKUDYQPY-CYBMUJFWSA-N 522.337 4.867 0 50 KJAA Cc1nc(C)c(C(=O)N2CCCCOc3cccc(c3)[C@H]3CN(C(=O)c4cc5ccccc5o4)C[C@@H]3NC(=O)C2)s1 2100533859 IOINYAZWNOENRC-RPBOFIJWSA-N 572.687 4.546 0 50 KJAA COC(=O)[C@@H](Cc1cc(Br)cc(Br)c1)NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 2325838607 UOZXTCCYXCJEHE-QMHKHESXSA-N 636.362 4.866 0 50 KJAA Cc1ccc(C[C@H](CO)CNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1Br 2325843907 SWINMOMAWUYBRO-IBGZPJMESA-N 610.368 4.926 0 50 KJAA CCCc1c(C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)nnn1Cc1cccc(Br)c1 2325844885 TWXFMOSOOCMOBL-UHFFFAOYSA-N 602.599 4.730 0 50 KJAA Cc1cc(F)ccc1[C@@H](C)n1cc(CN2[C@@H](C)CN(C(=O)CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)C[C@H]2C)nn1 2325846860 RVNCQSZARUHTIV-DSNGMDLFSA-N 610.178 4.539 0 50 KJAA Cc1cc(C)c([C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(Cc3cn([C@@H]4CCCc5c(F)cc(F)cc54)nn3)C(=O)C2)c(C)c1 2325847206 BPEPRMPEJNFNLE-OFSOJUDTSA-N 622.717 4.844 0 50 KJAA Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3sccc3C)c(N3CCC[C@@H](O)C3)nc2c1 12097935 ARPRFGWHFVUSHA-XMMPIXPASA-N 520.699 4.529 0 50 KJAA COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 100472223 QINPEPAQOBZPOF-UHFFFAOYSA-N 541.033 4.512 0 50 KJAA investigational CCCc1c(OCCCCOc2ccc(C(=O)C[C@H](SCC(=O)O)C(=O)O)cc2)ccc(C(C)=O)c1O 101041861 TVFVNPJUYVADBG-DEOSSOPVSA-N 532.611 4.629 0 50 KJAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc(OC)c(O)c2)c1O 253496500 IFCRLEABGUHQSE-HNNXBMFYSA-N 535.380 4.529 0 50 KJAA Cc1ccc(-c2cn([C@@H](C)C(=O)N3CCN(Cc4ccc(Br)cc4)C(=O)C3)nn2)cc1C(=O)Nc1ccccc1 2325830613 NEYSZQLZIJBNQN-NRFANRHFSA-N 601.505 4.700 0 50 KJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(I)cc2)o1 623378 JASOFGAABDHOQK-UHFFFAOYSA-N 521.351 4.912 0 50 KJAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1 1136934 BLIQOOQUGXDHCO-AWEZNQCLSA-N 522.412 4.853 0 50 KJAA O=C(Cc1cccc2ccccc12)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 1232984 PGRGNHCRLZONQO-HXUWFJFHSA-N 510.830 4.880 0 50 KJAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccc(F)c(OC)c3)cnc2n1CC(C)C 14533495 YJPLTJIWXLBENL-UHFFFAOYSA-N 505.550 4.886 0 50 KJAA C[C@@H](C(=O)N1CCC(Oc2ccc(CN3CCN(c4ccccc4F)CC3)cc2)CC1)c1n[nH]c(=O)c2ccccc12 101641027 LZFWXYDBBQMEIY-HSZRJFAPSA-N 569.681 4.558 0 50 KJAA CCn1nc(C)c(CNc2cnc3c(c2)c(NC(=O)[C@H]2CCOC2)c(C(=O)OC)n3CCCc2ccccc2)c1C 102410181 JKRBZBBGOBLTOV-QHCPKHFHSA-N 558.683 4.876 0 50 KJAA C/C(Cl)=C\CON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 257347405 HDLFOSIMULSIKY-ACTCDIQNSA-N 542.457 4.521 0 50 KJAA COc1ccccc1-c1ccc(C(=O)N2CCN(c3ccccc3C)CC2)c(N2CCC(N3CCC[C@@H](CO)C3)CC2)n1 299767025 AVARQUAUCMTZGZ-HHHXNRCGSA-N 583.777 4.701 0 50 KJAA COc1cccc([C@H]2[C@@H](c3ccccc3)CCN2C(=O)C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 2325834762 UDGFGBZLSAPPNB-JSOSNVBQSA-N 603.785 4.828 0 50 KJAA C[C@H](c1ccccc1Br)n1cc(C2(O)CN(C(=O)c3ccc(COc4ccc(Br)cc4)o3)C2)nn1 2325836930 ZEWUIXSNXHXMEA-MRXNPFEDSA-N 602.283 4.928 0 50 KJAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 9261062 LSUIAJOPMWVAMG-UHFFFAOYSA-N 527.735 4.752 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3ccc4c(c3)OCO4)cnc2n1CCc1ccccc1 102382882 HGJXQNWUEIRTKN-XMMPIXPASA-N 542.592 4.524 0 50 KJAA CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)OCC(=O)Nc1c(CC)cccc1CC)C2=O 150392003 XWMZTZIFNSCTMQ-OAQYLSRUSA-N 641.721 4.898 0 50 KJAA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1ccc(OCc2ccccc2)cc1 239433243 XKEYAQVDDHOFAE-USYGTZDMSA-N 533.580 4.863 0 50 KJAA O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 245239369 IESCYUIWYRKYHR-ICDZXHCJSA-N 591.853 4.774 0 50 KJAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 247707129 FYRCJEBTIREUPS-VPBXCIAMSA-N 543.373 4.576 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC3CCCCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 252538917 NIXVSBBWVLJLGH-CLOONOSVSA-N 565.711 4.893 0 50 KJAA C/C=C/[C@@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)C(OC)=CC(C)=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@H](O[C@@H]2C[C@H](O)[C@H](OC(N)=O)[C@H](C)O2)[C@H]1C 306146086 AQXXGIBOZQZSAT-WWKMXFTDSA-N 852.072 4.594 0 50 KJAA biogenic COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(O)cc1 888089935 QJKZCLRNEZKQHD-QGRLGOIZSA-N 539.968 4.914 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NCCn3ccnc3)C[C@H]1C)C2=O 1857526524 KNLPMPXUOGBSAJ-INZIPBBXSA-N 590.032 4.562 0 50 KJAA COCc1nc([C@H](NC(=O)Cc2c(-c3ccc(OC)cc3)oc3cc4c(cc23)OCO4)c2ccc(OC)cc2)n[nH]1 1857526802 YZXXWNNOMCEGCI-MUUNZHRXSA-N 556.575 4.559 0 50 KJAA CCCc1nc(C(=O)N2C[C@H]3c4cccc5c4OC[C@@]3(CNC(=O)CN(Cc3c[nH]nc3-c3ccccc3)CCCO5)C2)cs1 2100533035 VZRNEWPXKRTMKA-UVMFRMCBSA-N 626.783 4.505 0 50 KJAA Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3C[C@@H](C)C[C@H](C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325838230 JJIAUUWEDMUPAM-ZEQRLZLVSA-N 601.773 4.693 0 50 KJAA Cc1cc(=O)n2c(c1-c1ccccc1)SC[C@@H]2C(=O)N1CC(F)(c2cn([C@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325843653 LIUFMEULQTVHKQ-BJKOFHAPSA-N 663.573 4.900 0 50 KJAA Cc1ccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3cc(Br)ccc3n2)cc1 689240 KKMRIHUOYQVXQW-UHFFFAOYSA-N 510.413 4.550 0 50 KJAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 8867216 AMYBUBDAGUTILO-UHFFFAOYSA-N 525.642 4.832 0 50 KJAA O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 59705986 WAVFBYQFKOGADB-AMGIVPHBSA-N 533.648 4.925 0 50 KJAA COc1cccc([C@@H]2[C@@H]3CCc4ccccc4[C@H]3N=c3s/c(=C\c4cc(Cl)c(O)c(OC)c4)c(=O)n32)c1 252430775 JMWUQTXUDWURDB-LSKZVTGKSA-N 533.049 4.641 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3n[nH]c(COc4ccccc4)n3)c(=O)cc1[C@@H](NC(C)=O)CC2 888089382 YQOZRWJTZRFDGW-AHKZPQOWSA-N 688.807 4.732 0 50 KJAA CSC[C@@H](C)C(=O)N1CCN(Cc2cn(-c3cc(C)ccc3C(=O)N3CCC(c4cc(F)c(F)c(F)c4)CC3)nn2)CC1 2325835129 FGNNPAZLBCRDET-OAQYLSRUSA-N 614.738 4.656 0 50 KJAA COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1 4556570 XQFLSGUZSODAOB-RWSKJCERSA-N 739.782 4.804 0 50 KJAA O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 101135334 AEGIKVXVBFROTA-LOYHVIPDSA-N 536.628 4.995 0 50 KJAA CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCc1nnc(SCC3CCCCC3)n1-c1ccc(F)cc1)C(=O)C2 102630886 OTUKXGWYBPXXKY-NIYFSFCBSA-N 534.723 4.894 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCc3nc4ccccc4n3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 150653394 OMHLODJUZMYQRN-JQJBXXCASA-N 641.769 4.545 0 50 KJAA biogenic CCOC(=O)[C@]1(Cc2ccccc2)C=CN(C(=O)c2ccccc2)[C@H]2[C@H]1C2(Br)Br 254514103 RHBCGXBNESURMI-DXIQSLLYSA-N 519.233 4.933 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 1857800734 LDZMUMCSYRCUKX-JWQCQUIFSA-N 593.105 4.964 0 50 KJAA CCc1nc(C(=O)N2CC[C@@H](c3cn([C@@H]4CCCN(c5ccc(OC)cc5)C4=O)nn3)C2)nn1-c1c(Cl)cccc1Cl 2325836244 HHVMFFWVGBIJDB-HOYKHHGWSA-N 609.518 4.734 0 50 KJAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(C(=O)[C@@H](C)Oc4cccc(F)c4F)CC3)[C@@H]2c2ccccc2OC)cc1 2325848263 CMRXPIWSPRBJET-DLHNHZGJSA-N 607.654 4.605 0 50 KJAA CCOc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 15018448 VUJUUHIOACABEF-UHFFFAOYSA-N 508.622 4.861 0 50 KJAA biogenic CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccc(C(F)(F)F)cc2)CC1 23362331 NBSOJOOWJFGPOR-UHFFFAOYSA-N 515.551 4.954 0 50 KJAA CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1 135881756 VQQRBBFRJRBWPF-UHFFFAOYSA-N 515.540 4.651 0 50 KJAA O=C(c1cccc(Cl)c1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 1857800185 RIBZINKPIWCJOQ-UHFFFAOYSA-N 532.018 4.991 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)NCc2c4c(c(OC)c5c2OCO5)CN(C)CC4)c(=O)oc2ccccc23)cc1 2049252096 PRDPXLFJMBKIGI-UHFFFAOYSA-N 582.609 4.799 0 50 KJAA CCOc1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1S(=O)(=O)N1CCOCC1 2332237334 OVVLPZIBAHXGGA-JLHYYAGUSA-N 564.689 4.672 0 50 KJAA COc1cc(C(=O)N2CC(=O)N[C@@H](C)c3nc(cs3)C(=O)N[C@H](Cc3ccccc3)c3nc(cs3)C(=O)N[C@H](c3ccccc3)C2)ccn1 2356134777 BYZBCAALKOEKSM-BYXVTNLJSA-N 695.827 4.521 0 50 KJAA CN(C)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1253770 JMDARKHUGJZXCR-UHFFFAOYSA-N 509.433 4.889 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl 2920717 ZGOPZFUVDWUDHO-VLOXRPPESA-N 591.911 4.622 0 50 KJAA COc1ccc(CN(C(=O)/C=C/c2cccc(F)c2)[C@H]2CCCCNC2=O)cc1OCc1cccnc1 12152715 GYPAZEUJYVCIKK-BVYAJCBJSA-N 503.574 4.519 0 50 KJAA CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)c1C 16382091 IKUWONHQIJHBMR-UHFFFAOYSA-N 513.667 4.901 0 50 KJAA Cc1sc2nc(SCc3ccc(Br)cc3)n(CCCN3CCOCC3)c(=O)c2c1C 20343367 FYQYCKGQAMKXCD-UHFFFAOYSA-N 508.507 4.852 0 50 KJAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1Cl 59630789 ZDICXCYFVAPSLG-UHFFFAOYSA-N 568.139 4.683 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccco1 97944147 ULGQVFISVKTONR-RGEXLXHISA-N 573.450 4.709 0 50 KJAA O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 101134524 SVVKRZQAFRVDED-AMBSETBHSA-N 566.562 4.877 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586271 RXOOFAKPNMCCSD-CDZUIXILSA-N 724.859 4.683 0 50 KJAA biogenic CSc1ccc(Oc2ccc(F)cc2CN(C)C(=O)C(=O)N2CCN(Cc3ccc(Br)cc3)C(=O)C2)cc1 2325835615 PSOVEIFMKNNYLM-UHFFFAOYSA-N 600.510 4.932 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)c1ccc(OC)cc1 659566 PWVWXYIYPIAEFM-UHFFFAOYSA-N 513.637 4.700 0 50 KJAA COc1ccc(CCn2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3ccccc3c2=O)cc1OC 905637 HVDFQVAYRLBOHZ-UHFFFAOYSA-N 517.607 4.590 0 50 KJAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccccc2)cc1 1805481 QYEFQIQXCAGRCW-UHFFFAOYSA-N 534.667 4.874 0 50 KJAA COc1cc(CN(Cc2cccnc2)C(=O)c2cccc(-n3nc(C)cc3C)c2)ccc1O[C@H]1CCOC1 11913089 ZVOWWKNGHUDBNY-MHZLTWQESA-N 512.610 4.903 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)CC(F)(F)F)cnc2n1Cc1ccccc1 14536306 PHXLTJCRRLFMRK-DNVCBOLYSA-N 504.509 4.742 0 50 KJAA CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 169647947 XDHNQDDQEHDUTM-JQWOJBOSSA-N 622.840 4.693 0 50 KJAA biogenic,in-vivo CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc2ccccc2n1C 252538786 NICXNTGTCSBYQH-CMRVEJQSSA-N 641.769 4.893 0 50 KJAA CCNc1nc(C)c(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@@H]3C2)s1 1615707265 ACCRUMYRLIWGCF-PKTZIBPZSA-N 550.681 4.547 0 50 KJAA Cc1nc(C(=O)N2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)c3cc4ccccc4s3)N(C(=O)c3ccccc3)CCC2)cs1 1704336979 OLARNWCMBRBJKS-BDYUSTAISA-N 629.808 4.834 0 50 KJAA COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1OC 2325707899 SVPOMMWVUKVQGT-HHHXNRCGSA-N 624.829 4.992 0 50 KJAA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2841294 URMPJWILCLGUDL-UHFFFAOYSA-N 555.645 4.527 0 50 KJAA Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1 98043813 ZOIBZSZLMJDVDQ-UHFFFAOYSA-N 539.680 4.886 0 50 KJAA in-vitro CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@]2(C)C(=O)c1ccc(Br)cc1 245234735 DGPVGDSSBVTFIC-DQLDELGASA-N 508.162 4.667 0 50 KJAA C[C@H]1C[C@H](c2cn(-c3ccc(Cl)c(Br)c3)nn2)CCN1C(=O)c1nccnc1C(=O)NCc1ccc(F)cc1 2325836284 IHGYBONFBTVGFR-FUHWJXTLSA-N 612.891 4.951 0 50 KJAA COc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2-c2ccncc2)cc1 1145095 XPROPEXSPLGXEG-UHFFFAOYSA-N 514.380 4.970 0 50 KJAA COc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(F)c2)cc1Br 2878771 CQAKRNSGNSPUAU-UHFFFAOYSA-N 515.354 4.929 0 50 KJAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCCNC(=O)OCc1ccccc1 33354768 OQLKPUPGOFWOCX-MHZLTWQESA-N 568.468 4.946 0 50 KJAA COC(=O)c1nc(NC(=O)[C@@H](CCSC)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C 206255668 IFMLCGVRIZXVQS-FYYLOGMGSA-N 670.810 4.587 0 50 KJAA COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 245310717 KDRKSHRNDJYHBD-VPBXCIAMSA-N 517.944 4.642 0 50 KJAA COc1cc([C@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471785 ZQYCVAZEFQQFLK-KRWDZBQOSA-N 507.461 4.859 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585162 FTURAYVUIFPWGS-RBJSKKJNSA-N 625.726 4.905 0 50 KJAA biogenic Cc1cc(Br)ccc1-n1cc(CCC2(O)CN(C(=O)Cc3ccc4oc5ccccc5c4c3)C2)nn1 2325874562 RPQXGDGTWZQNFY-UHFFFAOYSA-N 545.437 4.986 0 50 KJAA COc1ccc(Cl)cc1N(CC(=O)NCCSc1ccc(C)cc1)S(=O)(=O)c1ccccc1 2948132 KTAVHUNPABOCSO-UHFFFAOYSA-N 505.061 4.761 0 50 KJAA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)c(C(=O)OC)c1C 16346104 FXZYVLLKIDIEDT-UHFFFAOYSA-N 516.689 4.760 0 50 KJAA CCn1cc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c(C(=O)NCCOC)n1 20215268 LVOFESDQXYFFNC-UHFFFAOYSA-N 522.403 4.509 0 50 KJAA CC(C)Cn1c(CNC(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)nnc1SCc1ccccc1F 102212404 GQWZZRHNBLXXQA-UHFFFAOYSA-N 570.694 4.983 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653601 OKUFVMIQIJJJIX-IVMVZBHWSA-N 654.808 4.913 0 50 KJAA biogenic Cc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2C(=O)CN2CCOCC2)c1 170614181 MMPCCRUBGAFRJR-AREMUKBSSA-N 511.651 4.919 0 50 KJAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247710849 JLXVOHCEACNGOK-LWSSLDFYSA-N 521.470 4.999 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 257356207 GVIZCQOBODPSLY-YTDKKOMTSA-N 504.664 4.887 0 50 KJAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCC(=O)NCCc3ccccc3)ccc2c1 1776111583 OHJNGNUKJBXDHA-UHFFFAOYSA-N 538.600 4.931 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1ccc3scnc3c1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857700737 KTZPRMUKYBJDPA-UHFFFAOYSA-N 554.672 4.961 0 50 KJAA COC(=O)c1c(F)cc(-n2cc([C@@H]3CCN(C(=O)c4ccc(C)c(N5C(=O)[C@@H]6CC=CC[C@H]6C5=O)c4)[C@H](C)C3)nn2)cc1F 2325830230 CLASINFJJCRURE-DAVBRLECSA-N 603.626 4.504 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H](C)CC(C)(C)OC)cnc2n1CCc1ccccc1 14541626 JLRNFGLJKIBYCY-FPOVZHCZSA-N 522.646 4.656 0 50 KJAA O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1 83253967 PQOOIERVZAXHBP-UHFFFAOYSA-N 529.729 4.831 0 50 KJAA in-vitro O=S(=O)(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1ccc(F)c(Cl)c1 102689085 MALRMMSFOXSICB-HNNXBMFYSA-N 550.987 4.828 0 50 KJAA O=S(=O)(NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1cccc2cccnc12 299797459 NVGWRMJZPCUBDU-LJQANCHMSA-N 549.600 4.584 0 50 KJAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cc5ccccc5o4)C3)[C@@H]2CCCC(=O)N1 1857739029 AFLBJXLCRNEECF-RMNHWBOMSA-N 507.675 4.853 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NC[C@@]2(Cn3cc(-c4cc(F)c(F)cc4F)nn3)CC23CCC3)c(C)c1C 2325830358 GWIUNTLKILHNNO-SSEXGKCCSA-N 603.711 4.950 0 50 KJAA COC(=O)[C@@H]1C[C@H](n2cc(-c3c(Cl)cccc3Cl)nn2)CN1C(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 2325831882 SEUJTLJISHMFJQ-OCDQVXHZSA-N 606.466 4.823 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCN5CCCC[C@H]45)c3n2)cc1OC 8868838 XRJBVOWVZSJZLM-FXAWDEMLSA-N 518.536 4.854 0 50 KJAA C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2 14692414 ZSAUXCVJDYCLRS-XSIRQHFTSA-N 500.588 4.754 0 50 KJAA biogenic,in-vitro CCN(CC)C(=O)[C@H](Cc1cc(I)c(O)c(I)c1)c1ccccc1 100815735 OCIPQRKADQSISL-OAHLLOKOSA-N 549.190 4.796 0 50 KJAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)CCC1(C)CC1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704337725 YOJZCOZYMHNBNJ-HZFUHODCSA-N 690.915 4.524 0 50 KJAA CC(=O)N1CCN(c2cccc(NC(=O)C(=O)N[C@H](Cc3c(F)cccc3Cl)c3ccccc3Br)c2)CC1 2325833673 PWWWHBMALKBXLI-AREMUKBSSA-N 601.904 4.949 0 50 KJAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCN(c2ccc(F)cc2)CC1 885326 UJANNAKFCOENMC-UHFFFAOYSA-N 502.537 4.841 0 50 KJAA COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1Br 1140693 LJBMERBKHWUZTI-UHFFFAOYSA-N 515.360 4.988 0 50 KJAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)sc(C)c1C 1911925 MSSRZPVXKBHLLF-UHFFFAOYSA-N 524.624 4.512 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2cc(Cl)ccc2OC)cc1OC 2858274 OCYURWPGSPLQSG-UHFFFAOYSA-N 537.059 4.922 0 50 KJAA COc1ccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@H]2CCCO2)c(OC)c1 14996650 DGALXZJCSXTKTM-XMMPIXPASA-N 505.615 4.682 0 50 KJAA COc1ccc(CN2CCN(C(C)=O)CC2)cc1OC1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 19743041 HADSABGGDLYALO-UHFFFAOYSA-N 527.665 4.710 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3n[nH]c(-c4ccccc4)n3)c(=O)cc1[C@H](NC(C)=O)CC2 888088795 RMAIJCMFSZWQHR-AOYPEHQESA-N 658.781 4.820 0 50 KJAA COc1ccc([C@@H](CC(=O)NCCN(C)C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1848443338 IMFWUOLKPOAECO-HFZDXXHNSA-N 566.695 4.788 0 50 KJAA CN1CCN(Cc2ccccc2)[C@@H](CNC(=O)C(=O)N[C@@H](Cc2c(F)cccc2Cl)c2ccccc2Br)C1 2325832365 FZDVXZQTZQOBEK-IDISGSTGSA-N 601.948 4.574 0 50 KJAA Cc1cccc(-n2ncc(C(=O)NCc3ccc(-c4ccc(OCC(N)=O)cc4)cc3)c2C(F)(F)F)c1 2325873254 ADVPZJMULFGNHG-UHFFFAOYSA-N 508.500 4.661 0 50 KJAA COc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1207074 YSIBZYXAWWRYRR-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4N=C(SCc4cccc(F)c4)N3C2=O)cc1 2967299 SSHXKNIUTHDEPR-XMMPIXPASA-N 516.598 4.823 0 50 KJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)CC2)cc1 9426144 CBOBXHSWSSZERX-UHFFFAOYSA-N 508.416 4.737 0 50 KJAA COc1cc(CN(Cc2cccnc2)C(=O)c2cccc(-n3nc(C)cc3C)c2)ccc1O[C@@H]1CCOC1 11913088 ZVOWWKNGHUDBNY-HHHXNRCGSA-N 512.610 4.903 0 50 KJAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccc(Br)cc2)cc1 15767568 PBHRMZDQRXOVDJ-PXLXIMEGSA-N 509.356 4.654 0 50 KJAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)c1 245311686 QGGHOGJQZWHCFH-JCYYIGJDSA-N 540.597 4.814 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2cccc(F)c2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 299797272 NFPGUNSXNYJIGB-SQJMNOBHSA-N 507.572 4.810 0 50 KJAA O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)ccn1)C1CC1 299817260 PNQGOEOAPBQVPV-UHFFFAOYSA-N 510.472 4.997 0 50 KJAA in-vitro COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 409413329 HZLXZYHYTUDHHU-WNCULLNHSA-N 504.627 4.578 0 50 KJAA biogenic Cc1cnc(C(=O)N2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)Cc3coc4cc(C)c(Cl)cc34)N(C(=O)c3ccccc3)CCC2)cn1 1704343768 YTCDBQWBNRSIJA-DHIFEGFHSA-N 671.198 4.590 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)c3ccccc3)CC1)C(=O)NC2 1772705042 VKWRNOANLXYQIP-UHFFFAOYSA-N 651.716 4.989 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1cc3c(CC(=O)NCC(OC)OC)c(-c4ccccc4)oc3c(=O)cc1[C@@H](NC(C)=O)CC2 2049252013 XXOLWDSQLIIGMY-SANMLTNESA-N 630.694 4.554 0 50 KJAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3c[nH]nc3-c3ccccc3)c2=O)=N1 8441835 TZQIUYSJJGQUIX-WWFXOLRUSA-N 552.059 4.917 0 50 KJAA COc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)cc(OC)c1 11791502 PBPTUUNSAGQIOE-UHFFFAOYSA-N 539.554 4.841 0 50 KJAA COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)cc1 12127914 DTSDYKZLWFAJHP-HSZRJFAPSA-N 500.690 4.758 0 50 KJAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1cccc(OC)c1)CC2 14749131 YBBFQNVCYWWQSM-UHFFFAOYSA-N 501.627 4.684 0 50 KJAA COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@H]2C1=O 245312904 YOQWWPKGYIQFCM-OZNIXHKMSA-N 520.541 4.966 0 50 KJAA O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1 584905217 VCPDGNYFXJYJFB-UHFFFAOYSA-N 536.724 4.810 0 50 KJAA in-vitro CSCC[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 1772492629 VBFWCPMYEUWENW-LWNNHDSFSA-N 521.720 4.613 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCCn3c(=O)c(=O)[nH]c4ccccc43)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848442978 QOHSCQGBVZGNMF-NVQXNPDNSA-N 697.741 4.650 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H](c3c(F)cccc3F)N3C[C@H](C)O[C@H](C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325837176 FJFJKSKKPQWGOM-HNMNOHOESA-N 688.197 4.821 0 50 KJAA COCc1cnc(OC)c(C(=O)N2CC(NC(=O)[C@H]3C[C@]3(C)c3ccc(F)c(F)c3)(c3ccc(Br)cc3)C2)c1 2325844548 KWMJVSSPUURJPG-SKCUWOTOSA-N 600.460 4.723 0 50 KJAA Cc1[nH]c2ccccc2c1CCn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2 719259 WZDYGLJKGMMFFO-UHFFFAOYSA-N 541.477 4.823 0 50 KJAA CN(c1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 1078563 VAMDICBXGLMNKB-UHFFFAOYSA-N 565.673 4.709 0 50 KJAA O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1 2783987 METKUPQITFKMJD-UHFFFAOYSA-N 505.298 4.885 0 50 KJAA CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2 38913962 QWKAUGRRIXBIPO-UHFFFAOYSA-N 527.637 4.790 0 50 KJAA investigational COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1cccc(O)c1 55340955 IURRHJGLEQMMFS-YKSBVNFPSA-N 503.986 4.740 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Br)cc3)c2=O)=N1 100871391 DSIJPWDLZMYJKO-XOYGFPHKSA-N 551.487 4.803 0 50 KJAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1 101130482 CFSIFEVQNUPGJV-ZTKZIYFRSA-N 575.694 4.927 0 50 KJAA CCNC(=O)CCCOc1ccc(COC(=O)[C@@H](N)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c1 101650728 WNRLXVCEMUYAMI-YTTGMZPUSA-N 623.750 4.859 0 50 KJAA Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1[C@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 263587421 GTFYOHOIZJCUEJ-RBTNQOKQSA-N 502.640 4.511 0 50 KJAA CNC(=O)c1ccc(N(C(=O)C2CC2)[C@H](C(=O)NC(C)(C)C)c2cccc(Oc3ccccn3)c2)c(OC)c1 2325823243 LHPRUGRETKIFDS-SANMLTNESA-N 530.625 4.641 0 50 KJAA O=C(c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCOCc2c(Br)cccc21 2325839267 NODVKLWVPOZUHH-UHFFFAOYSA-N 608.917 4.930 0 50 KJAA CCOc1ccc(N(CC(=O)NCCSc2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1 2076861 AHCPEKIWUJPQPN-UHFFFAOYSA-N 527.693 4.799 0 50 KJAA COc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nc3sc4c(c3c2=O)CCCC4)cc1 8779821 LPOFICBCCWCUFZ-UHFFFAOYSA-N 517.636 4.942 0 50 KJAA COC(C)(C)CN1C(=O)c2cccc(N3CCC[C@H](C(=O)N(C)[C@@H](C)c4cc(-c5ccccc5)[nH]n4)C3)c2C1=O 11789974 CNACAMIEHQLFKY-UNMCSNQZSA-N 543.668 4.534 0 50 KJAA COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)Cc3csc(C)n3)C4)cc(C)c2c1 12048410 SDRSEZGNXFIFGX-UHFFFAOYSA-N 519.623 4.965 0 50 KJAA CC1(C)[C@H]2C[C@@H]1C[C@H](NS(=O)(=O)c1ccc(I)cc1)[C@H]2C/C=C\CCCC(=O)O 64858033 SZNMERGTFJHNSM-JAWYFFTGSA-N 531.456 4.822 0 50 KJAA in-vitro CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1 101128322 MRZISWDMVSMFQB-DBLMTGOPSA-N 582.707 4.721 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc4nsnc4c3)cnc2n1C[C@H]1CCCO1 102008553 KIHWMJVNXHUUDW-HXUWFJFHSA-N 542.621 4.871 0 50 KJAA Cc1cc(=O)c(C(=O)N2CCC[C@H](C(N)=O)C2)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccc3c(c1)OCO3)C2 102226634 ICAZEEJPVRMNPO-GKVSMKOHSA-N 585.604 4.620 0 50 KJAA CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 245238576 USOOSUCQAHQJJY-GOFRPNEHSA-N 501.586 4.770 0 50 KJAA COc1ccc2cc1OCCN(C(=O)c1cc3ccccc3o1)CCCNC(=O)[C@H]1CN(C(=O)c3cn(C)c4ccccc34)C[C@H]21 1875240061 HAERLUFETRIYFH-SXOMAYOGSA-N 620.706 4.830 0 50 KJAA O=C(N[C@H](c1ccc(Cl)cc1)c1nn[nH]n1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 1875340722 OORHGZZKDPNERY-WAABAYLZSA-N 515.017 4.685 0 50 KJAA Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)CC3)CC2)c1C 2325830624 NGXZYPCOVWAIQR-UHFFFAOYSA-N 630.538 4.699 0 50 KJAA CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)N2CC(C)(c3cn(-c4ccc(Br)c(Cl)c4)nn3)C2)c1 2325831099 ZEMILZLBUBVYTQ-UHFFFAOYSA-N 601.354 4.827 0 50 KJAA CCC(CC)N1C[C@H](C(=O)N2CC(NC(=O)[C@H]3C[C@@]3(C)c3ccc(F)c(F)c3)(c3ccc(Br)cc3)C2)CC1=O 2325831399 GQQBJSCURMHWKM-HUCYYKTBSA-N 602.520 4.896 0 50 KJAA O=C(O)c1cc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)cc(C(=O)O)c1 2981392 QYXQADRODXRADG-UHFFFAOYSA-N 523.501 4.840 0 50 KJAA CC(C)(C)C(=O)Nc1cc(C(=O)Nc2ccccc2C(=O)O)cc(C(=O)Nc2ccccc2C(=O)O)c1 3142988 RGNDVOHTIMLBON-UHFFFAOYSA-N 503.511 4.572 0 50 KJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(OC)c4ccccc34)C2)cc1 12218373 UNUADIZIMBFRHL-NAKRPHOHSA-N 519.711 4.756 0 50 KJAA COc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCCC[C@H]5c5cccnc5)CC4)c3C2=O)c(OC)c1 101973047 SVQPZEXGIJMLJZ-MHZLTWQESA-N 568.674 4.865 0 50 KJAA COc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccsc3)C2)c(OC)c1 170618445 SROXEOCPYQZUJT-QHCPKHFHSA-N 508.625 4.729 0 50 KJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245311973 REQIYZZZVKWZGF-NGSHPTGOSA-N 517.944 4.642 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(-c2nnn[nH]2)c1 263585231 GNXCUJWFPCLRPP-JTXUTKQDSA-N 671.755 4.517 0 50 KJAA biogenic Cn1ncc(C(=O)O)c1CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCN(C(=O)OC(C)(C)C)C1 685951198 PNINERVQYYTMKD-IBGZPJMESA-N 546.624 4.879 0 50 KJAA Cc1cn2nc(C(=O)O[C@@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3)cc2c(=O)[nH]1 1875345176 UZBSNHGNNUKXAC-LJQANCHMSA-N 504.852 4.540 0 50 KJAA O=C(c1ccc(COc2cccc(Br)c2)o1)N1CCN(Cc2cn(-c3ccc(Br)cc3)nn2)CC1 2325836846 XAXRPGWRJKNTNU-UHFFFAOYSA-N 601.299 4.922 0 50 KJAA Cc1oc(-c2ccccc2)nc1CC(=O)N1CC(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)N[C@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)C1 2356136392 SGZZJMKXKRFYHB-LHXLBICKSA-N 675.812 4.547 0 50 KJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccccc3C(F)(F)F)C2)cc1 15072897 DLRSAAFQPMDAQZ-VWNXMTODSA-N 507.622 4.613 0 50 KJAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccccc1 32558353 OTHYUPFCRJPMFG-DQEYMECFSA-N 525.571 4.526 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 1857800738 LDZMUMCSYRCUKX-RPBOFIJWSA-N 593.105 4.964 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cccc(Cn4nc(C)cc4C)c3)C[C@@H]21 1875242222 NIHVAEXPDDMNIY-RRPNLBNLSA-N 566.658 4.725 0 50 KJAA C[C@H](C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1)c1cccc(-c2nn[nH]n2)c1 2325853441 PQKDAHOLYXXXMQ-PZGSVQSZSA-N 529.572 4.549 0 50 KJAA CC(=O)Oc1cc(Cc2ccc(N3C(=O)c4ccccc4C3=O)c(OC(C)=O)c2)ccc1N1C(=O)c2ccccc2C1=O 1209285 RCEPTCPUIMENMQ-UHFFFAOYSA-N 574.545 4.729 0 50 KJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccc(F)c(F)c3)C2)cc1 12242497 FEFVWBTWDMAFQL-RDGATRHJSA-N 508.594 4.673 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@@H](C)CC(C)(C)OC)cnc2n1CCc1ccccc1 14541625 JLRNFGLJKIBYCY-PZJWPPBQSA-N 522.646 4.656 0 50 KJAA CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4ccc5[nH]c(C)c(C)c5c4)C3)cc2)CC1 23128679 PAYSGWNGCWZFHF-VWLOTQADSA-N 532.685 4.990 0 50 KJAA Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccncc4)nn3c2=O)ccc1OC(C)C 33334865 PWMXWGSLUJEDGJ-PCLIKHOPSA-N 520.618 4.709 0 50 KJAA COc1ccc2[nH]cc(CCNC(=O)[C@H](C)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2c1 252552853 VBAWGYYYTMDPOT-HMILPKGGSA-N 628.726 4.512 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(Cc2nc(O)c3ccccc3n2)CC1 409413507 NDDIECMNVNWXSH-IMCYIHTOSA-N 724.859 4.683 0 50 KJAA COC(=O)[C@@H](NC(=O)c1ccc(C)cc1-n1cc([C@H](O)c2ccc(Cl)cc2)nn1)c1ccc(C)c(C)c1 1875340624 KWBHBXKFXXUBOZ-IZZNHLLZSA-N 519.001 4.572 0 50 KJAA COCCN1C(=O)C[C@H](C(=O)N2Cc3cc(Br)ccc3[C@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1 1875346612 JAZMZSTUXMZHQI-NTDBCUBYSA-N 523.830 4.924 0 50 KJAA COc1ccc([C@@H]2[C@@H](C(=O)O[C@H](C)C(=O)N3CCN(c4ccc(F)cc4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1OC 2325838468 PRBCLUPMTMIAMW-GKSNETIJSA-N 603.691 4.916 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2cc(C)cc(C)c2)cc1OC 1168092 AUYJBUFHIOOCJF-UHFFFAOYSA-N 533.444 4.917 0 50 KJAA Cc1cc(I)ccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 2858967 GGAUDRMBUVYRPC-UHFFFAOYSA-N 506.365 4.677 0 50 KJAA CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 100076916 ZLBGSRMUSVULIE-GSMJGMFJSA-N 528.686 4.534 0 50 KJAA in-vitro CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 100676978 RVRCQDIRQHTYFS-UHFFFAOYSA-N 600.122 4.558 0 50 KJAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H](CCSC)c2nc(-c3ccccn3)no2)cc1 824896167 HJDRISMBOGZXRH-NRFANRHFSA-N 546.605 4.968 0 50 KJAA COC(=O)c1ccc(-n2ncc(NC3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c(Cl)c2=O)cc1 1875352255 YVZKNYKXJQLFND-UHFFFAOYSA-N 560.836 4.543 0 50 KJAA O=C(c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)N1CCO[C@@H](c2cn([C@@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325843448 FZZNAHFYSNBYEC-KAYWLYCHSA-N 630.478 4.915 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1 2325846380 FTSVLMPPPOBTOT-UHFFFAOYSA-N 626.657 4.746 0 50 KJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(I)c4)cc3)CC2)cc1 1128862 GZPDGULMIYGMLX-UHFFFAOYSA-N 525.390 4.814 0 50 KJAA C[C@H](c1nccs1)N(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)C1 11909080 KUBXJEOZICOLFJ-QUCCMNQESA-N 520.630 4.557 0 50 KJAA CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 71788185 DVXQNNYVNXVLDP-MSFWWKAZSA-N 554.640 4.849 0 50 KJAA COc1ccc([C@@H]2CC(c3ccc(N(C)C)cc3)=NN2C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 170614095 RLNMMIOCYMIZDB-DEOSSOPVSA-N 519.598 4.787 0 50 KJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N1c1ccccc1 226832305 MNBFKRRRPRIYNW-GMQQYTKMSA-N 526.570 4.505 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3c4c(nn3C)CSC4)c(=O)cc1[C@@H](NC(C)=O)CC2 263585861 NIGWSZMARJJSRW-UPVQGACJSA-N 653.827 4.516 0 50 KJAA biogenic C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCC(=O)NCc3ccco3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443374 LJDZJHLNDNUUFJ-LVXARBLLSA-N 646.693 4.856 0 50 KJAA COc1ccc(OC)c(N2C[C@H](C(=O)N3C[C@H](C)N(Cc4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)[C@H](C)C3)CC2=O)c1 2325831235 BYCVDCPKWXFJMM-FGTMMUONSA-N 621.953 4.719 0 50 KJAA Cc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)N3CC[C@H](Cc4cn(-c5cc(Br)ccc5F)nn4)C3)cc12 2325843975 VCIYCBZVZHJFCF-QGZVFWFLSA-N 600.456 4.792 0 50 KJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 647335 YYAULJXDDKSICJ-DZGCQCFKSA-N 531.402 4.990 0 50 KJAA Cc1cn2cc(CNC(=O)c3ccc(-c4csc5ccccc45)nc3N(C)C[C@@H]3COCCO3)nc2s1 11784699 OSRIJOYYLFTOKR-LJQANCHMSA-N 533.679 4.763 0 50 KJAA COc1c(I)cc(Oc2c(I)cc(C[C@@H](N)C(=O)O)cc2I)cc1I 150341809 CTRBRDHEPJCPON-CYBMUJFWSA-N 790.899 4.860 0 50 KJAA biogenic,in-vitro O=C(Nc1ccc(O)cc1)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)Nc5ccc(O)cc5)cc4C3=O)n1)C2=O 150520483 JIOSYUPLVLPTBN-UHFFFAOYSA-N 639.580 4.599 0 50 KJAA CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 245312795 XFMFTOKPFCFGTG-ZPBGSLHZSA-N 526.596 4.530 0 50 KJAA CCOC(=O)c1sc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@H]3C2=O)c(C(=O)OC)c1C 245325641 GSQZDYYGRHMAIA-NJDAHSKKSA-N 555.008 4.724 0 50 KJAA O=C(NCc1nc(O)c2ccccc2n1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302529 UPOPQGIOIGRIQW-VWLOTQADSA-N 500.430 4.840 0 50 KJAA COc1cc(C)c(CN2CCN(C(=O)COC(=O)c3ccc(NS(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)cc3)CC2)cc1OC 2325835145 FPGLOLNLXAMAIR-UHFFFAOYSA-N 637.799 4.856 0 50 KJAA COC(=O)c1ccccc1NC(=O)N(Cc1ccc(C)cc1)Cc1cccn1-c1nnc(N2CCCC2=O)s1 8605279 TZZZUOCEEIUEST-UHFFFAOYSA-N 544.637 4.785 0 50 KJAA CCCCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1 15002862 OMFUJOOAWSLCCK-RPWUZVMVSA-N 503.643 4.507 0 50 KJAA COc1ccc(OC)c(NC(=O)COc2ccccc2C(=O)NCCOc2cc(C)ccc2C(C)C)c1 16382157 QQCLGECAZPEMNM-UHFFFAOYSA-N 506.599 4.962 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2cc(F)ccc2F)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 20119419 WAZIMQFNECPSRH-UQBPGWFLSA-N 525.562 4.950 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100838315 CQYXTCMBQHMNCF-DJTCXORXSA-N 613.475 4.909 0 50 KJAA CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC 105258364 BJOXTKUHYSNSTC-XDHUDOTRSA-N 559.644 4.936 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586854 YTDDVWXBEALMNF-BPMHSOHYSA-N 635.802 4.843 0 50 KJAA biogenic CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(F)cc3)CC2)cc1 1857800186 RRNKSEQSYZTMHL-UHFFFAOYSA-N 541.626 4.736 0 50 KJAA CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 628060 DSORSDGMLGPLRA-AREMUKBSSA-N 544.629 4.949 0 50 KJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)c1 650835 KAJJNIMIGDYVRZ-LEWJYISDSA-N 526.519 4.602 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCN5CCCC[C@H]45)c3n2)cc1OC 978070 XRJBVOWVZSJZLM-YLJYHZDGSA-N 518.536 4.854 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccsc3)cnc2n1CCc1ccccc1 14748625 RYJYQQMOQUTNLT-HXUWFJFHSA-N 504.612 4.714 0 50 KJAA Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc2c(c1)CCC2 14987723 XKIOMQUCNLQDTI-UHFFFAOYSA-N 526.593 4.912 0 50 KJAA COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 135607057 CHFZDZFEGRNZCK-NVQXNPDNSA-N 521.411 4.746 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccc(O)cc4o3)cc2)cc1)c1cc(=O)c2ccc(O)cc2o1 150616981 NAMIDSWNOVTAQQ-UHFFFAOYSA-N 624.583 4.648 0 50 KJAA COc1ccc2cc(NC(=O)[C@H](C)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cnc2c1 252532924 FLQOEIZPQSYPKT-HFJWLAOPSA-N 612.683 4.859 0 50 KJAA O=C(c1ccc(-n2ccnc2)cc1)N1CCC(Oc2cccc(CN3CCN(c4ccccc4)CC3)c2)CC1 299767162 GKYYVGXGDAUSNV-UHFFFAOYSA-N 521.665 4.878 0 50 KJAA C[C@H](CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 334162682 WSTKGNAYSQFSDX-QGIQVKDZSA-N 622.847 4.904 0 50 KJAA CCN1CC(=O)N[C@H]2CN(C(=O)c3cc4c(nc3O)CCCC4)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952862538 BAEKTYLMGHZHFN-ACHIHNKUSA-N 642.753 4.637 0 50 KJAA Cc1nc(C)c(C(=O)N2C[C@@H]3c4cccc(c4)OCCCCN(Cc4coc(-c5ccccc5)n4)CC(=O)N[C@H]3C2)s1 2100533579 VOVMZVNZLFBTNY-IZLXSDGUSA-N 585.730 4.814 0 50 KJAA C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)N4CC(F)(c5cn([C@H]6CCCN(c7ccc(Br)cc7)C6=O)nn5)C4)cn1c23 2325835447 LKRHGVFTCQHMFF-XDHUDOTRSA-N 637.485 4.691 0 50 KJAA CCOC(=O)[C@H]1c2ccc(F)c(F)c2CCN1C(=O)c1cc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl 2325835558 OMMARXVYNSNMTD-MUUNZHRXSA-N 659.111 4.544 0 50 KJAA CN(Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br)C(=O)C(=O)N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 2325846041 XWNQNPCHAUPGLV-HHHXNRCGSA-N 682.443 4.821 0 50 KJAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1OC 1233002 KMFYHURMFCYXNY-QGZVFWFLSA-N 511.258 4.699 0 50 KJAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1 2779271 VMMSMDBCWUDATJ-UHFFFAOYSA-N 520.437 4.547 0 50 KJAA O=c1c(S(=O)(=O)c2cccc(Cl)c2)cn(Cc2ccccc2)c2cc(N3CCOCC3)c(F)cc12 8596611 ZQJGNOHOZQGGBR-UHFFFAOYSA-N 512.990 4.512 0 50 KJAA C[C@H](NC(=O)CCCCCCCCC(=O)N[C@H](C)[C@@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 13424927 PZRMTWUETISIOM-DEQMQSMYSA-N 524.658 4.797 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC 13810565 AYNHCQIEVHTZQN-XSFVSMFZSA-N 500.418 4.706 0 50 KJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 16361666 AICFZUIMUOGJEZ-UHFFFAOYSA-N 515.566 4.751 0 50 KJAA O=C(N[C@H](Cc1cccc(I)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 38528891 SSKOJXLIQFVOGC-JOCHJYFZSA-N 513.331 4.826 0 50 KJAA biogenic,in-vitro COC(=O)[C@H](CC(C)C)NC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253412001 POOBFXAMYWQHNB-BDYUSTAISA-N 625.763 4.539 0 50 KJAA biogenic COc1ccc([C@H](NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC 263585343 HPVDLFKDXPWNGP-OGVWKLGRSA-N 633.742 4.806 0 50 KJAA biogenic COCC1(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)CC1 1772818038 WWDNARVCCZBPMT-DQEYMECFSA-N 680.897 4.686 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)Cc1cc3c(cc1Cl)OCCO3)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857701372 PUFKUMQKPWETKW-UHFFFAOYSA-N 604.103 4.704 0 50 KJAA CC[C@@H]1C=CC=CC[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@@H]2[C@H](C)[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@H](C[C@@H]1O)[C@H]2C 2332922367 SCVGLVGTMYJVOI-JRVQQYQCSA-N 807.075 4.853 0 50 KJAA CCOc1ccccc1N1CCN(Cc2ccc(C(=O)NC3c4ccccc4-c4ccccc43)c(=O)[nH]2)CC1 19640965 JBDPLMDZIAREBA-UHFFFAOYSA-N 520.633 4.596 0 50 KJAA CCOc1ccccc1N1CCN(Cc2cc3ccc(F)cc3n(Cc3cccc(OC)c3)c2=O)CC1 19743048 FBKVOOKQTDRQCQ-UHFFFAOYSA-N 501.602 4.918 0 50 KJAA Cc1cc(Br)cc(Br)c1NC(=S)N[C@@H](NC(=O)N(C)C)C(Cl)(Cl)Cl 100731416 SNRICWYWMSUGFV-JTQLQIEISA-N 541.524 4.774 0 50 KJAA CC(C)(C)c1ccc(C(=O)NCCn2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccccc3)c2=N)cc1 334158445 ONPMXQZRASHFDD-UHFFFAOYSA-N 527.650 4.509 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(C(=O)OC)cc1 888088760 QGOPIYBJTFUDAG-ALEBKMDESA-N 582.005 4.995 0 50 KJAA Cc1cc(C)cc(OCC(=O)N2CCN(C(=O)COc3ccc(N(C)S(=O)(=O)c4c(C)c(C)cc(C)c4C)cc3)[C@H](C)C2)c1 2325834021 ZNGNLJRZIFIGRQ-AREMUKBSSA-N 621.800 4.879 0 50 KJAA Cc1cccc2nc([C@H]3CN(C(=O)c4ccccc4Cn4cc(-c5cc(F)c(Br)c(F)c5N)nn4)CCO3)cn12 2325835451 LSMYQEDDPLXBGW-HSZRJFAPSA-N 608.447 4.786 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1 2820003 GUMKHKHMDFGRDK-UHFFFAOYSA-N 580.640 4.968 0 50 KJAA O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 100025326 SVVKRZQAFRVDED-LSBIRFPWSA-N 566.562 4.877 0 50 KJAA in-vitro COc1ccc(NS(=O)(=O)c2cc(NCc3ccc4ccccc4c3)cc(C(=O)NCCN(C)C)c2)cc1 102381867 GQDYEEBLBYNCJF-UHFFFAOYSA-N 532.666 4.553 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2 150653784 LIDRZWHCAFXAAU-ZCYQVOJMSA-N 635.739 4.764 0 50 KJAA biogenic CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nccs1 252552609 UXXWTMGFHUGNFG-ZJEXDUHMSA-N 580.707 4.785 0 50 KJAA COc1ccc([C@H](CC(=O)Nc2cccc3c(O)cccc23)c2c(O)oc(C)cc2=O)c(OC)c1OC 888089698 ZKUOGJCQNPYZBP-IBGZPJMESA-N 505.523 4.699 0 50 KJAA CCOc1ccc(-n2c(SCC(=O)N3CCC[C@@H]3c3n[nH]c(-c4ccccc4)n3)nnc2-c2ccncc2)cc1 1875350934 FYSGDTIIQQJYBX-XMMPIXPASA-N 552.664 4.969 0 50 KJAA C[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C[C@@H](C)N1Cc1cn(-c2ccc(F)c(Br)c2)nn1 2325836757 UMBPYFXABUFVNN-BGYRXZFFSA-N 631.506 4.700 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)N[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)C1 2325843358 CKGLATKDBPCHHC-FGZHOGPDSA-N 628.431 4.950 0 50 KJAA Cc1cc(N2CC[C@H](NC(=O)C3(c4ccccc4)CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)C2=O)ccc1Br 2325846885 SJTRGKPSVGUCCM-SANMLTNESA-N 632.527 4.680 0 50 KJAA Cc1ccc(C(=O)N2CC(C)(C)[C@@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)cc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 2325848829 SSRRTWKXWAJTSO-BSRJHKFKSA-N 639.501 4.883 0 50 KJAA CN(c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 1119520 VLTRKBCXYVUOOM-UHFFFAOYSA-N 549.674 4.730 0 50 KJAA COc1cccc(OC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Oc4cccc(OC)c4)cc3)cc2)c1 1227196 CMUFDBVPWQEOHR-UHFFFAOYSA-N 518.543 4.975 0 50 KJAA O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NC1CCCCCC1 11912572 CSUXUBKMZGYDJE-LITSAYRRSA-N 521.725 4.853 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 32617789 VUHJCWNONMNWHV-YJADQXIJSA-N 513.034 4.888 0 50 KJAA COc1ccc2c(c1)[C@@H](NC(=O)CSc1nnc(COc3ccc(Cl)cc3)n1-c1ccccc1)CO2 45068258 RGMNFHOGSHKMCG-QFIPXVFZSA-N 523.014 4.850 0 50 KJAA CO/C1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C\[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 95862786 XDHNQDDQEHDUTM-OHVCEPTPSA-N 622.840 4.693 0 50 KJAA in-vitro O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(Br)cc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1c(F)c(F)c(F)c(F)c1F 150630473 HOIKECWWQGNFEP-IUUIHGGBSA-N 647.358 4.816 0 50 KJAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C4CCCC[C@]4([C@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31 239038603 DNIMYOWRCCDZMV-COLHXLFESA-N 540.616 4.526 0 50 KJAA COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253396156 AVDAMQNALPSANO-WNSROMTISA-N 691.730 4.945 0 50 KJAA biogenic CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)[C@@H](Cc2ccccc2)C1 1772572697 CQGMWUWJVBKTRM-FQEVSTJZSA-N 531.535 4.976 0 50 KJAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 1875253413 GYLYHBFZMMVQJB-UHFFFAOYSA-N 500.848 4.524 0 50 KJAA Cc1cccc(N2CCN(CCC(C)(C)NC(=O)C3CC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)C3)CC2)c1 2325830753 PZSTUSQQXJQAKM-UHFFFAOYSA-N 616.555 4.935 0 50 KJAA O=C(c1ccc2c(=O)n(-c3ccccc3)c(O)nc2c1)N1CCC(Cc2cn(-c3cc(Br)ccc3F)nn2)CC1 2325831229 BTLAAALIODTRDO-UHFFFAOYSA-N 603.452 4.669 0 50 KJAA Cc1c(F)cccc1NC(=O)COc1ccc(-c2cccs2)cc1CN1CCN(c2ncccn2)CC1 19739942 OIMLFBZEXYUVGT-UHFFFAOYSA-N 517.630 4.992 0 50 KJAA CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 68247898 SZBGQDXLNMELTB-UHFFFAOYSA-N 512.511 4.929 0 50 KJAA investigational CCn1nc(C)c(CNc2cnc3c(c2)c(NC(=O)[C@@H]2CCCO2)c(C(=O)OC)n3CCc2ccccc2)c1C 102400571 NYLYRSJXUVRPJT-VWLOTQADSA-N 544.656 4.628 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC3CCN(C(C)C)CC3)cnc2n1CCCc1ccccc1 102410344 DVEXPJGNBOFAEE-QHCPKHFHSA-N 547.700 4.715 0 50 KJAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)N2CCC(C(N)=O)CC2)cc1 1775976825 VALPIYXDXSPFMY-IZZNHLLZSA-N 500.643 4.792 0 50 KJAA Cc1ccc(C(=O)N2CC(C)(C)[C@@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)cc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 2325848832 SSRRTWKXWAJTSO-PNCHPQGNSA-N 639.501 4.883 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1 2918753 WSLKPSNDVJDQGN-ZIRCPPMYSA-N 554.668 4.776 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1Cl 2920873 ZHIATKLLLVYYDP-GJFKPFFXSA-N 519.022 4.614 0 50 KJAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)c1 3053083 QUDAXJIIGFKHCA-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)CN4C[C@H](c5ccccc5)CC4=O)c3)CC2)c1C 101838439 JWLWZLVDJGLWGL-SSEXGKCCSA-N 554.735 4.527 0 50 KJAA O=C(O[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 150341249 GNYQOUZNLMTKQG-RLRJIRQBSA-N 683.677 4.654 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N[C@@H](C)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 150653027 FZZFBAMYSHNUPN-LVXARBLLSA-N 642.757 4.755 0 50 KJAA biogenic O=S(=O)(c1ccccc1)c1ccccc1[Sn](c1ccccc1)(c1ccccc1)c1ccccc1S(=O)(=O)c1ccccc1 169816825 FQUGULKNMQAXKM-UHFFFAOYSA-N 707.461 4.730 0 50 KJAA CCOC(=O)C1(Cc2cn(-c3cc(C)ccc3C)nn2)CCN(C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)CC1 2325830507 KNOBAVUKARFWEG-UHFFFAOYSA-N 622.648 4.785 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccc(C)cc2)cc1OC 854501 WFWMFAFHIKCBAX-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA O=C(Nc1ccc(I)cc1C(=O)N1CCCC[C@@H]1CCO)c1ccccc1Cl 2840578 MYLJGSLQYSHVIU-OAHLLOKOSA-N 512.775 4.574 0 50 KJAA CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1C 2849437 KSTVMHNTLUJFNA-GOSISDBHSA-N 538.418 4.714 0 50 KJAA CCOC(=O)C[C@@H](NC(=O)c1cc2c(n(-c3ccc(OC)cc3)c1=O)CC(C)(C)CC2=O)c1ccc(C)cc1 12413161 BYLXAKXPHNKWRX-RUZDIDTESA-N 530.621 4.734 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1Cl 36089870 PRWMFUOOXYTBFI-BUDOKORBSA-N 507.826 4.759 0 50 KJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccc(Cl)cc1 39541392 FCXBRIUQCOWWMG-ZEQRLZLVSA-N 502.968 4.803 0 50 KJAA COC(=O)c1sccc1S(=O)(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 102211057 MYFHFKRWTCDXLH-QFIPXVFZSA-N 533.643 4.665 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C)cs1 252537082 KGHCQHBVZKWUJK-GUDGPEQWSA-N 594.734 5.093 0 50 KJAA COC(=O)C[C@H](c1c(O)ccc(C(=O)c2ccc(Cl)cc2)c1O)c1cc2cccc3c2n(c1=O)CC3 409415640 VDXFFLRIVBIYSX-FQEVSTJZSA-N 503.938 4.548 0 50 KJAA biogenic CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491880 IDYBNOJYWRQMQM-BKDRQZCESA-N 545.717 4.887 0 50 KJAA Cc1cc(C)c(N2C[C@@H](C(=O)N3CCCC[C@@H]3Cc3cn(Cc4cc(C(F)(F)F)cc(S(C)(=O)=O)c4)nn3)CC2=O)c(C)c1 2325835888 XGOMNUSIANNNRR-JYFHCDHNSA-N 631.721 4.651 0 50 KJAA Cc1c(NC(=O)c2cccc(NC(=O)N[C@@H](c3cccc(C(F)(F)F)c3)c3nc[nH]n3)c2)c(=O)n(-c2ccccc2)n1C 2325850305 ULYMXMAJQYUHCP-DEOSSOPVSA-N 590.566 4.785 0 50 KJAA CC(C)(C)OC(=O)N1CCN(c2cc([C@H]3CCCN(C(=O)c4ccn(-c5cccc(C(F)(F)F)c5)n4)C3)[nH]n2)CC1 2325879544 YSGQPUUUGWCCHJ-IBGZPJMESA-N 573.620 4.691 0 50 KJAA O=C(c1cc(-c2ccccn2)[nH]n1)N1CCCCN(S(=O)(=O)Cc2ccccc2)CCOc2cccc(c2)-c2nccn2CCC1 2356138981 UISLYTVZJYVXIP-UHFFFAOYSA-N 639.782 4.872 0 50 KJAA COc1ccccc1N(C[C@H](O)CN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1 1836730 KVEXYKWIDDPDKL-HHHXNRCGSA-N 516.663 4.954 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(C)cc1 1872423 UIYCCQJUXHUHOW-ZHGFHMGHSA-N 560.679 4.959 0 50 KJAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4I)cc3)CC2)cc1 2843569 GBEKZDUJKQWSJW-UHFFFAOYSA-N 525.390 4.814 0 50 KJAA COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 16293382 VPTGOELTDNHSLO-UHFFFAOYSA-N 508.416 4.981 0 50 KJAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 59608328 CYXILNMPJNOQFQ-UHFFFAOYSA-N 531.556 4.997 0 50 KJAA O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 102386898 SXAMPMCZKUGZLW-UHFFFAOYSA-N 574.669 4.650 0 50 KJAA COc1cc([C@@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150345906 BRSDPFIWRVEQMM-HKBQPEDESA-N 655.635 4.518 0 50 KJAA CCN1CC(=O)N[C@H]2CN(C(=O)c3sc(C(C)C)nc3C)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952857729 MPRJJOXVRDDFEX-SVBPBHIXSA-N 590.746 4.688 0 50 KJAA COc1ccc([C@@H]2[C@@H](C(=O)NCCNC(=O)c3cc(Br)c(Br)n3C)CCC(=O)N2c2ccc(OC)cc2)cc1 2325834301 HFMXMHBIYSTKDV-SQJMNOBHSA-N 662.379 4.598 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(Cl)cc2)cc1 1206708 LFURVIDDASVFRS-UHFFFAOYSA-N 504.992 4.590 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)n2CC)sc(C)c1C 2871986 ZGNYBRCCSFNHQT-UHFFFAOYSA-N 504.634 4.568 0 50 KJAA C[C@@H](c1nccs1)N(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)C1 11909082 KUBXJEOZICOLFJ-ICSRJNTNSA-N 520.630 4.557 0 50 KJAA CN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)Cc3ccc(N4CCNC4=O)cc3)CC2)c1 14996178 PAGJNPVCWWTWET-UHFFFAOYSA-N 518.683 4.522 0 50 KJAA COC(=O)Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c(C)c2oc1=O 253387655 PYMHKOFNVIPPQV-AQYVVDRMSA-N 535.593 4.764 0 50 KJAA biogenic COc1cc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3cc(OC)c(Cl)cc3OC)c(C)c2)c(OC)cc1Cl 1875358095 JBXDFBHFRYRBRC-UHFFFAOYSA-N 593.459 4.872 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cc(CCN5CC[C@@H](C)C(C)(C)C5)nn4)cc3)CC2)c(C)c1C 2325830514 KQCNQODOPHVZBJ-HSZRJFAPSA-N 620.864 4.867 0 50 KJAA Cc1cccc(CNC(=O)c2ccc(C(=O)N3CCC[C@](O)(c4cn(-c5ccc(Br)cc5F)nn4)CC3)cc2)c1 2325836630 QSPOJPOSGGZXOL-SSEXGKCCSA-N 606.496 4.921 0 50 KJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 647337 YYAULJXDDKSICJ-UKRRQHHQSA-N 531.402 4.990 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2992524 NZFGUEJJLZNQLN-GMPUOFRTSA-N 519.022 4.614 0 50 KJAA O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 4217580 UOWZUVNAGUAEQC-UHFFFAOYSA-N 621.934 4.625 0 50 KJAA world Cc1cc(C)n(C[C@H](O)Cn2c3ccc(I)cc3c3cc(I)ccc32)n1 8425571 LCIMYZQYBILEQE-MRXNPFEDSA-N 571.200 4.878 0 50 KJAA CC[C@@H]1CCCCN1C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1 11912772 BTLBOYROEYSJLP-XZOQPEGZSA-N 503.643 4.541 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCSCC3)cnc2n1CCCc1ccccc1 14535440 YUGNUGFHIXILER-HXUWFJFHSA-N 522.671 4.738 0 50 KJAA O=C(CCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 59821735 UNPVFRUNGXFLDN-QGOAFFKASA-N 549.055 4.662 0 50 KJAA CCN(CC)C(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)c1ccccc1 100815736 OCIPQRKADQSISL-HNNXBMFYSA-N 549.190 4.796 0 50 KJAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4cccc(N5CCCC5=O)c4)c3)CC2)c1C 101923170 AEPSYKLWNVAHAT-UHFFFAOYSA-N 540.708 4.951 0 50 KJAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)C1)N1CCN(c2ccc(F)cc2)CC1 102698342 GUOPBCZVVWPHAS-QFIPXVFZSA-N 561.057 4.841 0 50 KJAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCCC(=O)Nc2nccs2)cc1 1857526493 JOHRRNSHJSTMRA-UHFFFAOYSA-N 531.590 4.976 0 50 KJAA O=C(Nc1cccc(C(=O)N2CCOCC2)c1)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 12375613 XQVLOJVKGVTWKX-UHFFFAOYSA-N 501.970 4.637 0 50 KJAA COc1cc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)cc(OC)c1 39551399 UGNLZYWOOQKVBI-CUBQBAPOSA-N 526.052 4.588 0 50 KJAA COC(CNC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2)OC 1848442820 KJKGYZUBQQYEIF-WMZHIEFXSA-N 597.661 4.565 0 50 KJAA Cc1ccc(Cl)cc1N1C[C@@H](C(=O)N(C)CCN(C)Cc2cn([C@H](C)c3ccc(F)c(Br)c3)nn2)CC1=O 2325835712 SABJVQTZBIBYNI-QUCCMNQESA-N 605.940 4.694 0 50 KJAA CSCC[C@@H](NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1)C(=O)Nc1ccc2oc(O)nc2c1 2325879158 KMPIWHRMXULWCH-LJQANCHMSA-N 501.568 4.567 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 100837937 DXEZVNBAJCFYTB-XXMKCSCWSA-N 535.021 4.720 0 50 KJAA Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)NCc1nc2ccccc2s1 101797745 DPQBOWJHULNIIY-UHFFFAOYSA-N 557.632 4.711 0 50 KJAA COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1Cc1ccc2c(c1)OCO2 245245761 QORYQVQKJBBLHD-WCYRKSIYSA-N 538.025 4.872 0 50 KJAA Cc1ccc(C(=O)N2CC(=O)N[C@@H](CC(C)C)c3nc(cs3)C(=O)N[C@@H](Cc3ccccc3)c3nc(C)nn3CC(=O)N[C@@H](C(C)C)C2)cc1 1704321412 NKPFGDMTBDFPIC-OIFRRMEBSA-N 698.894 4.565 0 50 KJAA O=C(c1ccc2c(c1)nc(O)n2[C@H]1CC[C@H](O)CC1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2CC1 1857702745 BKYOCUCMESDLFZ-QKDODKLFSA-N 546.712 4.930 0 50 KJAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)c1c(F)cccc1Cl)CCNC(=O)CC2 1857725823 OIXUNFUYVAJGRR-RUZDIDTESA-N 610.082 4.698 0 50 KJAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOC[C@H]2Cc2cn(-c3ccc(Br)c(Cl)c3)nn2)cc1 2325832655 NKNFTQISAAHOIF-HSZRJFAPSA-N 619.907 4.774 0 50 KJAA O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(Cn2cc(-c3cncc4ccccc34)nn2)CC1)c1ccccc1 2325852363 BWLUZMVFWRVKSN-SSEXGKCCSA-N 544.659 4.773 0 50 KJAA CC[C@H](C(=O)N[C@H](C)[C@@H](NC(=O)c1sc2ccccc2c1CSC)c1ccccc1)n1cncn1 2325876843 CEIFJXMALWCFRA-ODOSVJCGSA-N 507.685 4.983 0 50 KJAA CCOC(=O)c1nnn(CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)c1C(=O)OCC 8454969 OTPJPMUYXVMECL-VKPYTJFWSA-N 577.588 4.733 0 50 KJAA COc1ccc(OC)c2nc(N3CCN(C(C)=O)CC3)c(CN(C[C@H]3CCCO3)C(=O)c3cccc4ccccc34)cc12 102684987 ACLMUWMTSUIVOF-AREMUKBSSA-N 582.701 4.895 0 50 KJAA COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(OC)c2ccccc2c1 150346017 PNGNMSAVHZWIIT-AFEGWXKPSA-N 694.829 4.726 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253396369 BAUXHSDUDBOVNX-MUCPXUIXSA-N 653.842 4.550 0 50 KJAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@H]1[C@H]2C[C@@H](OC(C)=O)[C@@]2(C)[C@H]([C@@H](C)CC(=O)O)CC[C@H]12 257356483 IHXQHJYTUOOAEI-UZCONOHESA-N 520.663 4.771 0 50 KJAA CCCCCC[C@H](C)C/C(C)=C\[C@H](/C=C(C)/C=C/[C@@H](O)C(C)(C)c1cc(=O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(O)o1)CO 575631093 VMIZPSIJERGBNI-WUPIUOCPSA-N 606.797 4.582 0 50 KJAA biogenic,in-vitro COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(Cc3ccncc3)CC1)Oc1ccc(cc1)OCCNC2=O 1857688778 YMYCTKLNMXDBSL-UHFFFAOYSA-N 626.685 4.874 0 50 KJAA COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NS(=O)(=O)c2cccs2)cc1OC 2114983 MLXQDCJLDXVYAT-UHFFFAOYSA-N 500.598 4.722 0 50 KJAA biogenic COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 9972195 VZFRPAXQHXCGAC-UHFFFAOYSA-N 520.651 4.835 0 50 KJAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1cc(C)c(C)[nH]c1=O 14986613 RMNFDAZDGXRFRP-UHFFFAOYSA-N 519.985 4.878 0 50 KJAA Cc1ccccc1NC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20129895 YTNLEJISITZSJG-UHFFFAOYSA-N 505.669 4.994 0 50 KJAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCN(c4cccc5c4C(=O)N(C4CCCCCC4)C5=O)CC3)cc2)n1 102679548 VJGBEXDBWVBRJY-UHFFFAOYSA-N 539.680 4.829 0 50 KJAA O=C(Nc1ccc(Br)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239331335 KMRNFCVVCHOVNR-QGYALNPHSA-N 525.830 4.705 0 50 KJAA COC(=O)CC1(CNC(=O)CCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CCCCC1 253397978 BULBQSNTGHODJH-SANMLTNESA-N 637.774 4.685 0 50 KJAA biogenic Cc1c(C)[n+]([O-])c([C@@H](c2ccc(Cl)cc2Cl)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588557 VRKUHTJAIUGLEY-FQEVSTJZSA-N 503.382 4.678 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)c2csc(=Nc3cc(F)cc(F)c3)[nH]2)C1=O 1875318781 WEKNRURHCSBBCA-SFHVURJKSA-N 535.414 4.892 0 50 KJAA O=C(CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)OCCCc1ccc(Cl)c(Cl)c1 1875347787 XGHGAVAWSMAVRP-RUZDIDTESA-N 511.405 4.983 0 50 KJAA COc1ccc(C(=O)N[C@H]2CCCN(c3c(C)cc(Br)cc3C)C2=O)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 2325835692 RIMNSIQBAUVWSR-IXFSTUDKSA-N 606.583 4.667 0 50 KJAA CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1 2325875388 QGWLWOVMJFTILC-HHHXNRCGSA-N 523.572 4.897 0 50 KJAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cnn1C 674198 LWNHUSFHLDVUPT-CABCVRRESA-N 531.764 4.931 0 50 KJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1Cl 2884445 WGNUKCXFLIFMPK-UHFFFAOYSA-N 501.413 4.912 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8455038 KYJFUBDXQUQIHI-PYCBVSLESA-N 584.694 4.703 0 50 KJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc4c(c3)OCO4)cnc2n1CCc1ccccn1 14743617 YRTUPXHSMTTXMF-UHFFFAOYSA-N 527.581 4.540 0 50 KJAA O=C(CCCC(=O)N(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O)N(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O 150545964 PSADIFNBCNSYTB-UHFFFAOYSA-N 878.939 4.559 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCOC(C)C 252550569 STUGXTCGTMFMHA-GLKRMMSRSA-N 597.753 4.621 0 50 KJAA COc1ccc(NC(C)=O)cc1NC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 253413236 UFCGWNLJWZEMJY-UKJJDJLKSA-N 646.741 4.905 0 50 KJAA biogenic Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2c1C(=O)[C@@]1(C)C(=C2)Oc2c(-c3ccc4c(O)nc(=O)n(C)c4n3)c(O)c(C)c(O)c21 1848442713 GRZDOCWQLUNJGL-PMERELPUSA-N 633.539 4.701 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCCc3ccc(F)cc3)C[C@@H]21 1875242672 ZHVAUDHVROPCJU-BJKOFHAPSA-N 518.585 4.712 0 50 KJAA O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1 2325833136 AIPSLKTZNMQIKI-XMMPIXPASA-N 611.389 4.990 0 50 KJAA CCS(=O)(=O)c1ccc(Br)c(C(=O)NCCCc2cn([C@@H](C)c3ccc(Br)cc3F)nn2)c1 2325836916 YSSDMQICZKBBCF-AWEZNQCLSA-N 602.324 4.708 0 50 KJAA COC(=O)c1occc1Cn1cc(-c2cnn3c2CN(C(=O)[C@H](c2ccccc2)c2ccc(Br)cc2)CC3)nn1 2325836928 ZCLCOAMJSMVUPQ-AREMUKBSSA-N 601.461 4.506 0 50 KJAA COC(=O)c1ccccc1N[C@@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl 2389044 LTIZFFPZYOXFKY-INIZCTEOSA-N 527.573 4.616 0 50 KJAA CC(=O)N1CCN(c2nc3ccc(C)cc3cc2CN(CCC2=CCCCC2)C(=O)[C@H]2CCCO2)CC1 12455439 IHOOOPOLWAZTSU-MUUNZHRXSA-N 504.675 4.610 0 50 KJAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 59587864 PVPXMIXSDQDNEF-JOCHJYFZSA-N 544.077 4.904 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)OC[C@@H]2[C@@H]3C=CC=C[C@H]3[C@H]3C=CC=C[C@H]32)C(=O)O)c(C)c2c1OC(C)(C)C2 1772718373 CNVDMZSITINVNW-WYZVHXCHSA-N 666.841 4.824 0 50 KJAA COc1ccc([C@@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1848442833 KYSHYCSTDGFDLF-NEKDWFFYSA-N 683.758 4.930 0 50 KJAA Cc1cc(C)c(N2C[C@H](C(=O)N3CCCC[C@@H]3Cc3cn(Cc4cc(C(F)(F)F)cc(S(C)(=O)=O)c4)nn3)CC2=O)c(C)c1 2325835890 XGOMNUSIANNNRR-ZEQKJWHPSA-N 631.721 4.651 0 50 KJAA Cc1ccc(-n2cnnc2SCC(=O)N2C[C@H](C)N(Cc3cn([C@@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)[C@H](C)C2)cc1Cl 2325836398 LSAPMKWBRWSAET-PBDKAQRYSA-N 699.079 4.775 0 50 KJAA C[C@H](c1ccc(F)c(Br)c1)n1cc(C2(O)CN(C(=O)c3oc4ccccc4c3CSc3nccn3C)C2)nn1 2325836859 XOIBBPFTNFRCHP-MRXNPFEDSA-N 611.497 4.905 0 50 KJAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)N(Cc3ccccc3)Cc3ccc(Br)cc3)CC2)c1C 2325837590 QMZRARBTSGHAQW-UHFFFAOYSA-N 612.590 4.745 0 50 KJAA O=C(NCCCn1ccnc1)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 8440973 AULMNFPFSFNGIE-GJZGRUSLSA-N 531.764 4.976 0 50 KJAA COc1ccc(-c2nc3cc(Cl)ccc3cc2CN(C[C@H]2CCCO2)C(=O)Cn2nc(C)nc2C)cc1 14971173 LUEHNUOIXOUBEF-RUZDIDTESA-N 520.033 4.980 0 50 KJAA CCCCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CCCC 16133820 ORCBASHXNXMIFO-UHFFFAOYSA-N 510.678 4.784 0 50 KJAA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)ccc1OC(C)=O 96022178 SQBWNCPZDYCZJZ-HGKWLZTNSA-N 589.497 4.675 0 50 KJAA COc1ccc(CNC(=O)CC[C@H]2CN(C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1 102153820 VESMCDMBVCPZET-RYCFQHDISA-N 570.753 4.911 0 50 KJAA CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 205669851 OSFLTUBNBXWBHG-DOVFVUOTSA-N 610.615 4.892 0 50 KJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 245309646 DQBHENFMJQEKBL-FKCDAAJZSA-N 518.566 4.552 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3ccc4nc(CO)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 409413954 HDMRMQAQSZTYMH-YWEHKCAJSA-N 643.741 4.697 0 50 KJAA CCN1CCN(C(=O)c2cnc(C)nc2-c2ccccc2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724332 VWDSTDGSHPLDOZ-AREMUKBSSA-N 681.838 4.727 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)c2csc(Nc3ccccn3)n2)C1=O 1875317717 AMIVUKNGZXAWBM-INIZCTEOSA-N 500.422 4.586 0 50 KJAA CCOc1ccc(CNc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CCOC)cc1 14746676 MBKWTWXLUKHTGH-UHFFFAOYSA-N 516.598 4.661 0 50 KJAA COc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 16309852 AEIWENCTVNKBST-UHFFFAOYSA-N 504.992 4.508 0 50 KJAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 137719844 GLCNHWBHNNLGNE-UPRLRBBYSA-N 520.541 4.966 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4cccc(Br)c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 150467791 XXEVUSFEPAHUCL-LCQSEVKBSA-N 663.546 4.797 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)/C=C/c4ccccc4)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 150656531 DTAZMLQXZCOWSY-GGKDFSLASA-N 646.677 4.839 0 50 KJAA O=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1OCc1ccccc1)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254854640 MAAOITAGYHEUEQ-UUBRRPKSSA-N 544.045 4.578 0 50 KJAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccccc2F)c1)S(=O)(=O)c1cccc2cccnc12 299797520 BAYOZHCPQKXTSW-MHZLTWQESA-N 547.652 4.855 0 50 KJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2C(=O)O1)OCCO3 1875343395 HMTMYXMDEKMLBL-NPMXOYFQSA-N 501.501 4.973 0 50 KJAA O=C(Nc1cccc(C(=O)NC[C@@H]2CCCN(c3nccn4cnnc34)C2)c1)Nc1ccc(Cl)c(Cl)c1 1875351380 UCNZISGJZWWGCB-INIZCTEOSA-N 539.427 4.722 0 50 KJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 2108812 BAGIMRIMWULHTD-UHFFFAOYSA-N 515.433 4.778 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2908859 VPVVULMDDYHICC-PLQXQRLBSA-N 593.455 4.550 0 50 KJAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)CCc3ccc(C)cc3)c(N3CCOCC3)nc2c1 12278414 TYOMRVQYMQXMAX-HHHXNRCGSA-N 503.643 4.529 0 50 KJAA CC(C)NS(=O)(=O)c1cc(NCc2cccc(-c3ccco3)c2)cc(C(=O)NCc2cn3ccccc3n2)c1 102327875 PCORVKIRISXLGM-UHFFFAOYSA-N 543.649 4.823 0 50 KJAA COc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C1=O 245240640 QXMLRYAGUGFTJP-MZBYVFIGSA-N 574.641 4.812 0 50 KJAA COc1cc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2 253470579 KGSCRJMFFDLKGQ-HXUWFJFHSA-N 556.571 4.607 0 50 KJAA COc1cc(OC)c([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1OC 263586135 QNQPVBUVPWTCDZ-AREMUKBSSA-N 503.599 4.913 0 50 KJAA biogenic CC(C)C[C@H]1NC(=O)CN(Cc2nc(-c3ccccc3)cs2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940194804 SPNCDVBYXUVEIQ-HHHXNRCGSA-N 586.762 4.605 0 50 KJAA C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H](Cc2cn([C@H](C)c3ccc(Br)cc3F)nn2)C1 2325836776 UXCPSBYGKUPCBR-BRWVUGGUSA-N 607.322 4.761 0 50 KJAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)CC1 1109522 ZOOLURVKUWSPCE-UHFFFAOYSA-N 511.791 4.502 0 50 KJAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccc(Br)cc1 2867075 KVOYHXOXYZZERL-UHFFFAOYSA-N 528.259 4.832 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccc(OC)cc45)c3n2)cc1 13961473 CQEPXSDSSXDJFU-UHFFFAOYSA-N 509.488 4.886 0 50 KJAA CCOc1ccc(C[C@]2(CCc3ccncc3)C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 16293479 APTFRUOFPNBYBD-AREMUKBSSA-N 522.399 4.688 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 253405480 IHWMFZAMXNQJLC-ZNUNQPEHSA-N 645.753 4.502 0 50 KJAA biogenic CCOc1ccc(CN(C(=O)c2cc(-c3ccc(OC(C)C)c(C)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 1857799952 QDVXCWOIAUAYTC-QFIPXVFZSA-N 512.628 4.665 0 50 KJAA C[C@]1(c2ccc(F)c(F)c2)C[C@H]1C(=O)N1CC(NC(=O)CN2C(=O)CSc3ccccc32)(c2ccc(Br)cc2)C1 2325847201 BMDVYSGPFUFYDX-KCWXNJEJSA-N 626.523 4.998 0 50 KJAA Cc1cc(I)ccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 1141425 ZHOGNAUHCRISFQ-UHFFFAOYSA-N 520.392 4.818 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1186005 JDKAAWVMKKSVPF-UHFFFAOYSA-N 556.809 4.787 0 50 KJAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Br 1201447 CRWZCBOBXHWDSE-UHFFFAOYSA-N 507.837 4.975 0 50 KJAA NC(=O)c1c(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)sc2c1CCC2 2679670 ZOGCFWIAEZHKFF-UHFFFAOYSA-N 536.704 4.706 0 50 KJAA Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C 3833846 QAGYKUNXZHXKMR-HKWSIXNMSA-N 567.796 4.748 0 50 KJAA fda COc1ccc(NC(=O)CCCCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cn1 252570789 XFFWLKLIWJTPHN-RUZDIDTESA-N 604.704 4.878 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2cc(OC)cc(OC)c2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 299788880 YOHCGILQPOQXOP-WXVAWEFUSA-N 549.634 4.689 0 50 KJAA CCOC(=O)c1cn(C)nc1CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC 685943899 JMQLXWVHRLLYGI-FQLXRVMXSA-N 604.704 4.982 0 50 KJAA CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 914431277 GWNFQAKCJYEJEW-UHFFFAOYSA-N 576.723 4.901 0 50 KJAA in-vitro CCc1c(C(=O)N2C[C@@H](n3cc(-c4cccc5c4C(=O)NC5=O)nn3)CCC2(C)C)cnn1-c1ccc(Br)cc1 2325899654 PUPPKMLMLFZVOG-IBGZPJMESA-N 602.493 4.595 0 50 KJAA Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Br)n2C)cc1Cl 1127417 HYZDCLJKWBHDNA-CYBMUJFWSA-N 522.856 4.761 0 50 KJAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCNC(=O)OCc1ccccc1 4258506 FPLXBTKFDZPYMU-AREMUKBSSA-N 554.441 4.556 0 50 KJAA COc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@@H]32)cc1 8454964 QVDUJTSXJRFCSX-BTIIJPOSSA-N 564.646 4.600 0 50 KJAA COc1cc(CN(C(=O)c2cccc(N3CCCC3=O)c2)C2CCCC2)cc(OC)c1OC[C@@H]1CCCO1 14998007 VXSAXVVWKAYDQF-VWLOTQADSA-N 522.642 4.973 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100838307 JDJXKZMORVQQAT-DJTCXORXSA-N 613.475 4.909 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 100838979 LWGROYJTYLNLDN-JGTYQCAFSA-N 555.439 4.984 0 50 KJAA O=C([C@@H]1C[C@@H](NCc2ccc(F)cc2)CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 102374541 AKBBJGGXDLEYIY-IAPPQJPRSA-N 540.605 4.926 0 50 KJAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1cccc(N2CCCC2=O)c1 102604975 WFAFSUAJKWCSAF-OAQYLSRUSA-N 545.587 4.614 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc(OCc3ccccn3)c2)C[C@@H]1C 888089166 MHWIBUHYSDWXOB-LTRPWXDLSA-N 671.106 4.813 0 50 KJAA COc1cc([C@H]2SC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1O 958528035 NLNUEFWWSFBNCC-SQJMNOBHSA-N 507.564 4.859 0 50 KJAA COc1ccc(-c2cn(C[C@@H]3CCN(C(=O)[C@H]4[C@@H]5C(=O)N(Cc6ccccc6)C(=O)[C@@H]5C=C[C@H]4C)CC3(F)F)nn2)c(Cl)c1 2325835123 FEOXIJASURCWSV-DTSQTJFYSA-N 624.088 4.714 0 50 KJAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 901144 CSFBCWWLFGVYKY-MRXNPFEDSA-N 516.545 4.754 0 50 KJAA CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCN(c4ccccc4)CC3)cc21 8596522 SQGBRJGQVGKBDT-UHFFFAOYSA-N 526.033 4.973 0 50 KJAA COC(=O)C[C@H](c1cccc(O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253411352 ONKITAOSKQEMNC-NYFMKLKXSA-N 661.704 4.937 0 50 KJAA biogenic O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)c1sc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1-c1ccccc1 888088755 PSEPSPZWWPVCHC-LFBFJMOVSA-N 543.737 4.590 0 50 KJAA C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1Cc1cn(-c2cccc(C(=O)N[C@H]3CCN(c4ccc(F)c(Cl)c4)C3)c2)nn1 2325831277 CTQNIRMJBCQQAL-XJUOHMSHSA-N 612.150 4.898 0 50 KJAA O=C([C@H](Sc1cc(F)ccc1F)c1ccccc1)N1CC(O)(c2cn([C@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325836551 PEDZXBNURHLYBW-JYFHCDHNSA-N 640.510 4.860 0 50 KJAA Cc1ccc(CNC(=O)c2cccc(CNC(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4Cl)CC3)c2)cc1 2325837064 BMBBRZDLQJLVIO-UHFFFAOYSA-N 619.969 4.557 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1cc[nH]c1)CCCCN(C(=O)COCc1ccccc1)CCn1ccnc1-2 2356139032 KPNMVHMGXZSMHP-UHFFFAOYSA-N 585.705 4.637 0 50 KJAA Cc1cccc(C)c1OCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1 9260927 PBFPLMGJJCCXER-UHFFFAOYSA-N 513.667 4.904 0 50 KJAA COc1ccc(CCNC(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2N(C)C)cc1OC 14992155 CZBGFRACWRVIQP-WUFINQPMSA-N 503.687 4.748 0 50 KJAA Cc1ccc([C@H]2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Br)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 37246253 METUVYKPOPQCDB-GIDFYXQGSA-N 513.391 4.881 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1cccs1 101126089 SQVZNLAAOOWPDX-OXIKZWMZSA-N 552.681 4.713 0 50 KJAA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4c(Cl)cccc4Cl)c(=O)n32)ccc1OC(C)=O 101130670 BIHYBUZOKCBPLI-WLPTYJMBSA-N 589.497 4.675 0 50 KJAA CC1(C)O[C@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2n1cnc2c(N)ncnc21 101132749 WEESNKCZWANQSJ-JVYBIVSJSA-N 549.631 4.835 0 50 KJAA O=C(Cc1ccc(N2CCNC2=O)cc1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 102607098 FFFXCOKYPDHTIF-MUUNZHRXSA-N 585.724 4.538 0 50 KJAA Cn1c(=O)n(C)c2cc([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)ccc21 253414185 WRLKNZSUIFFFTK-OAQYLSRUSA-N 553.615 4.596 0 50 KJAA biogenic CCn1c2ccccc2c2cc(CN(C)C(=O)c3cccc(C(=O)N4CCC(n5cc(Cn6cnc7c(N)ncnc76)nn5)CC4)c3)ccc21 2325847746 PTAFQMFLMUQTIE-UHFFFAOYSA-N 667.778 4.926 0 50 KJAA CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN(c4cc5c(cc4F)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)n2-c2ccc(Cl)cc2)cc1 2325899520 IVPGJSLZIJXGAB-NDEPHWFRSA-N 744.249 4.866 0 50 KJAA COC(=O)c1ccc(C(=O)N2CCCCN(C(=O)CCc3c(C)noc3C)CCCOc3cc(ccc3OC)-c3nccn3CC2)nc1 2356138358 KDDKVNVGXGPFSR-UHFFFAOYSA-N 658.756 4.512 0 50 KJAA O=C1C[C@@H](Sc2ccc(F)cc2)C(=O)N1c1ccc(N2C(=O)C[C@@H](Sc3ccc(F)cc3)C2=O)cc1 673211 FHXIJASABBKONU-FGZHOGPDSA-N 524.570 4.813 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2cc(Cl)ccc2OC)cc1OC 1173935 RCIMNXSIZDXKIK-UHFFFAOYSA-N 569.861 4.962 0 50 KJAA Cc1cc(Br)cc(Br)c1NC(=S)N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl 100731414 SNRICWYWMSUGFV-SNVBAGLBSA-N 541.524 4.774 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cccc4nccnc34)cnc2n1CCCc1ccccc1 102327754 CLGNELBMTZADBF-HSZRJFAPSA-N 564.646 4.986 0 50 KJAA CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C 242548416 LJVAJPDWBABPEJ-WLQFFGDZSA-N 812.018 4.929 0 50 KJAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)CCSCC2)o1 1776111875 VOPCKMRRTKEPKG-QFIPXVFZSA-N 503.624 4.785 0 50 KJAA C[C@@H](CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525686 WSTKGNAYSQFSDX-GGVJJACWSA-N 622.847 4.904 0 50 KJAA COCc1nc([C@@H](NC(=O)Cc2c(-c3ccc(OC)cc3)oc3cc4c(cc23)OCO4)c2ccc(OC)cc2)n[nH]1 1857526803 YZXXWNNOMCEGCI-NDEPHWFRSA-N 556.575 4.559 0 50 KJAA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccc(F)c(N2CCCS2(=O)=O)c1 2332237402 KUSOLSGBXFBXNI-FMIVXFBMSA-N 508.600 4.932 0 50 KJAA CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 1488757 VIJCCFFEBCOOIE-JOCHJYFZSA-N 520.630 4.676 0 50 KJAA investigational COc1ccc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)c(OC)c1 2721815 PKVRJYYHWZKDMM-UHFFFAOYSA-N 500.554 4.515 0 50 KJAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1 9226904 KUCAXKLHIYDSDI-UHFFFAOYSA-N 510.666 4.903 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H](C)CSC)cnc2n1CCCc1ccccc1 14754558 SOQHEEJMWFYBPS-ICSRJNTNSA-N 510.660 4.594 0 50 KJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2ccc(Cl)cc2)cc1 245242092 YUCLXAXGOLLGEG-HPPKPSBPSA-N 567.088 4.944 0 50 KJAA CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(C)(C)C[C@H]3C 257355093 LPVYZZMUDCZDQO-MGVFJFFJSA-N 711.926 4.971 0 50 KJAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@H](c3ccccc3)c3nccn3C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586189 RBKAKTGJTGYNRC-VCTRWQRLSA-N 639.753 4.694 0 50 KJAA biogenic COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1cc(OC)c(O)c(OC)c1 888089088 HFDBRSLSFRKVQZ-MIQSNYMXSA-N 600.020 4.931 0 50 KJAA COc1ccc(-c2n[nH]c(NC(=O)[C@@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n2)cc1 888090041 XLYKEXMJOGDHRK-AHKZPQOWSA-N 688.807 4.829 0 50 KJAA COCC1(C(=O)N2CCc3cc4ccc3[C@H]2c2cccc(c2)OCCCNC(=O)c2cc(ccc2O)O4)CC1 952867569 PHOXNYSDPHDCHY-MUUNZHRXSA-N 528.605 4.598 0 50 KJAA COCc1nc([C@H](NC(=O)C[C@H](c2ccc(OC)cc2)c2ccc3cccnc3c2O)c2ccc(OC)cc2)n[nH]1 1776111804 QUKNPXMHWAQRJF-VAVYLYDRSA-N 553.619 4.650 0 50 KJAA Cc1ccc(Cc2ccccc2C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)cc1 1875240459 SSKQTKNGYVXBTE-HHHXNRCGSA-N 511.666 4.618 0 50 KJAA O=C(Nc1cccc(CN2CC[C@H](O)C2)c1)C(=O)Nc1ccc2oc(-c3cc(F)ccc3Br)nc2c1 1875352871 SITLJVMFVQAGEH-IBGZPJMESA-N 553.388 4.540 0 50 KJAA CC[C@](C)(c1ccc(F)cc1)n1cc(CN2[C@@H](C)CN(C(=O)[C@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4C=C[C@H]3C)C[C@H]2C)nn1 2325832162 AIPWGQYDBBTLGW-SNSZPRPSSA-N 626.777 4.635 0 50 KJAA O=C(Cc1ccc(NC(=O)c2cccc(Br)c2)cc1)N[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 2325837770 WWIDJJWQZRPMLI-HSZRJFAPSA-N 635.378 4.976 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 100726840 HCYAEZZYMAFTJJ-AWEZNQCLSA-N 546.620 4.843 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cccc(N4CCCCS4(=O)=O)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 253410387 NGSCXLPAQKLFEH-NDEPHWFRSA-N 678.808 4.624 0 50 KJAA biogenic CCc1nnc(N(Cc2ccc(OC)cc2OC)CC2CC2)n1Cc1ccc(OCC(F)(F)F)nc1 1875332655 CTUBAANEDPPXSY-UHFFFAOYSA-N 505.541 4.659 0 50 KJAA Cc1c(C(=O)N2C[C@H](C)N(Cc3cn([C@H](C)c4c(F)cc(F)cc4F)nn3)[C@H](C)C2)sc2nc3n(c(=O)c12)CCCCC3 2325835931 YDWPWSBVYLLGKG-ZIFCJYIRSA-N 613.710 4.846 0 50 KJAA O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 2325853708 ZXGABMXSJFKLAM-KILAXVPQSA-N 504.546 4.659 0 50 KJAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 1118238 ZPIHNYNGQGKSRY-UHFFFAOYSA-N 554.543 4.574 0 50 KJAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)c(OC)c4)n3N)ccc21 2337151 VAKGXQWPXPAYRQ-UHFFFAOYSA-N 502.600 4.535 0 50 KJAA Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 17138641 ULASYJNMFNVUJJ-UHFFFAOYSA-N 501.612 4.622 0 50 KJAA CCOC(=O)c1sc(NC(=O)CCCCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)nc1C 252523296 CHEVKQMWOBKFKU-XMMPIXPASA-N 666.797 5.416 0 50 KJAA COc1ccc2c(c1)C=C(CN1C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C1)CO2 1940196416 JWNGHKRQGWWVOK-LOSJGSFVSA-N 528.605 4.508 0 50 KJAA O=C(c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2325833655 PCAVRWBMFWJAAQ-UHFFFAOYSA-N 602.514 4.997 0 50 KJAA CCc1cccc2ccc(C(=O)N([C@H]3C[C@@H](CO)C3)[C@@H](C(=O)N[C@H]3CCOC3)c3ccccc3OCC(C)C)nc12 2325851709 GUEZYFQONUVICI-KXLMYSQUSA-N 559.707 4.692 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8435215 JWYRMYOEQZBWBU-ACEGTKJHSA-N 507.826 4.759 0 50 KJAA Cc1c(Br)ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1C 239046638 FVFJRTRWBMPEIS-BBFADDJISA-N 519.439 4.669 0 50 KJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 245312356 USMLGOCMAVDZAG-ZONZVBGPSA-N 518.566 4.552 0 50 KJAA Cc1ccc(S(=O)(=O)NCc2ccc[n+](-c3nc4ccccc4nc3N=[S@](=O)(O)c3ccc(C)cc3)c2)cc1 334157049 KZWOWSDFPRNFDG-UHFFFAOYSA-O 560.681 4.633 0 50 KJAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(c3nc4ccccc4s3)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952862054 LBPZNKUIGLJJBY-WNJJXGMVSA-N 598.725 4.925 0 50 KJAA O=C(Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)N[C@H](c1cncc(Br)c1)C1CC1 1875352055 RPDPMPKAKWZFHF-QHCPKHFHSA-N 535.398 4.792 0 50 KJAA Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)[C@H](C)n1nc(C(F)F)c(Br)c1C 2781954 NSPVYPFNGVHIMG-VIFPVBQESA-N 506.701 4.836 0 50 KJAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 8234236 QUBNLZCADIYAFW-RITZIESXSA-N 604.825 4.669 0 50 KJAA biogenic,in-vitro O=C(Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCOCC3)cc12)c1ccc(C(F)(F)F)cc1 9614366 IMAUCHJOABYRRL-UHFFFAOYSA-N 504.486 4.878 0 50 KJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cccn3-c3nccs3)cnc2n1CCc1ccc(OC)cc1 102387010 NRZPNWXFYMTOIX-UHFFFAOYSA-N 544.637 4.892 0 50 KJAA COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)c1 227234056 FBGHUEKBIOLBFZ-QYOOZWMWSA-N 559.416 4.865 0 50 KJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 257347835 VKXXPYARELKQOY-IBXZNPRISA-N 506.680 4.679 0 50 KJAA COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1Cl 888090706 OXGGGXWDWWTCJZ-NNFLNWRISA-N 628.465 4.501 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1cc(C)nc3onc(C)c13)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857704237 JSXOMRGOHVFFSP-UHFFFAOYSA-N 567.646 4.504 0 50 KJAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)CCCN1 1875240922 JDMKCQBIURIOBX-HXUWFJFHSA-N 558.626 4.861 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 647073 NFJYYQFAOLYOKM-ROUUACIJSA-N 511.346 4.586 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1cccs1 6227665 UOHJFRASWVBIMI-WVWKGNOCSA-N 555.475 4.882 0 50 KJAA O=C1c2cccc(N3CCN(C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1Cc1ccc2c(c1)OCO2 19608970 VEWVIDSQCUZUIK-JCMHNJIXSA-N 515.997 4.613 0 50 KJAA COC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C 150345333 BRVAQYBFHAIYLQ-CPCREDONSA-N 798.931 4.765 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC 245246442 LWCBBPYHTNHVLB-POTDNYQPSA-N 559.416 4.865 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cccc(-c2nnn(C)n2)c1 253403359 HCNGTPHZYHGXQO-JSXXVDJESA-N 655.756 4.519 0 50 KJAA biogenic COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(Cc3ccccn3)CC1)Oc1ccc(cc1)OCCNC2=O 1857671933 XZKRDMBEGWBFNE-UHFFFAOYSA-N 626.685 4.874 0 50 KJAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)c1c(F)cccc1Cl)CCNC(=O)CC2 1857725824 OIXUNFUYVAJGRR-VWLOTQADSA-N 610.082 4.698 0 50 KJAA C[C@H](NC(=S)Nc1cnn(Cn2cc(NC(=S)N[C@@H](C)c3ccccc3)cn2)c1)c1ccccc1 2799151 SGLCZQYUXWMNKN-OALUTQOASA-N 504.689 4.681 0 50 KJAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1 6296369 IMLRWXNCJUEBEP-VGOFMYFVSA-N 515.686 4.551 0 50 KJAA aggregator COc1cc(C(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc(OC)c1OC 9972845 FAFNQCOZEJABDF-IBGZPJMESA-N 520.866 4.742 0 50 KJAA CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19899102 ZZKWVAIEAHEKSR-VSGBNLITSA-N 527.621 4.890 0 50 KJAA CC(C)N(C(=O)CO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@H]21)c1ccccc1 229810012 DAHHAWNSAVMYJT-ZNJORYLTSA-N 515.647 4.690 0 50 KJAA O=C(Nc1ccc(Br)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239235457 WAEUDQRNCXAMJE-QGYALNPHSA-N 525.830 4.705 0 50 KJAA COc1ccc2cc([C@@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C(C)C)c(N3CCOCC3)nc2c1 263585702 LMZRCBOOEWHSGJ-NDEPHWFRSA-N 551.647 4.816 0 50 KJAA biogenic CCCNC(=O)[C@H](c1csc(-c2cnn(C)c2)n1)N(CCN1CCCc2ccccc21)C(=O)C1CCSCC1 2325839270 NSWMGKWPMXPKEI-SANMLTNESA-N 566.797 4.536 0 50 KJAA CC(=O)N1CCN(c2nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)CC1 663013 PSBKUVDEZHVAOC-UHFFFAOYSA-N 540.468 4.882 0 50 KJAA CCCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)nnc1-c1c(Cl)c(C)nn1C 2751924 ZKRLNUHCHIHQCD-UHFFFAOYSA-N 537.111 4.898 0 50 KJAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3nc(-c4ccc(Cl)cc4)cs3)CCSCC2)o1 1776111632 IHLVRSIMWFPMOV-UHFFFAOYSA-N 505.061 4.945 0 50 KJAA COCc1nc([C@@H](Cc2ccccc2)NC(=O)Cc2c(-c3ccc(OC)cc3)oc3cc4c(cc23)OCO4)n[nH]1 1857526609 OUYLLXXMYRUQFO-HSZRJFAPSA-N 540.576 4.744 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3c(F)ccc(C)c3Cl)C[C@@H]21 2356136235 LVLOVHRVBMVYSL-AZUAARDMSA-N 524.976 4.965 0 50 KJAA CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 1105464 KDYPIGJTVIJGAO-UHFFFAOYSA-N 509.429 4.945 0 50 KJAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1OC 2923742 KVHSCPNCAZQGKG-QGZVFWFLSA-N 555.709 4.808 0 50 KJAA COC(=O)c1ccccc1NC(=O)c1sc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)OC)c1C 16426490 KHTNSEJNKSMNKR-UHFFFAOYSA-N 500.960 4.717 0 50 KJAA CCOC(=O)c1sc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc(Br)c(O)c(OCC)c3)C2=O)c(C(=O)OC)c1C 150656762 AAYYNCIIYJVLAB-QNWVGRARSA-N 659.511 4.938 0 50 KJAA COc1cc2ccc1CNC(=O)C1(CCN(Cc3cccnc3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772817864 YESHUBWDPWRVJA-UHFFFAOYSA-N 638.721 4.743 0 50 KJAA CC(C)(c1cn(-c2c(F)cccc2Br)nn1)N1CCN(C(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)CC1 2325836483 NWGPJQZEFJBHNY-CCLHPLFOSA-N 626.506 4.651 0 50 KJAA CCOC(=O)c1c(N[C@H](NC(=O)c2ccc(OC)cc2)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 1446725 HSNLCGMRFTVFOT-IBGZPJMESA-N 507.823 4.983 0 50 KJAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 3053145 YAOUWHMZJZUSMT-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA COc1ccc(S(=O)(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)cc1 11979881 VXPDCPKWOXEYKW-NRFANRHFSA-N 509.624 4.669 0 50 KJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(NC(C)=O)cc3)c(N3CCCC3)nc2c1 14981635 MEPDJIFLYHVFKM-SANMLTNESA-N 502.615 4.623 0 50 KJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(-n4cccn4)cc3)c(N3CCCC3)nc2c1 15003634 QDVKFUAYQPEHSI-MHZLTWQESA-N 511.626 4.851 0 50 KJAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(Cc3ccco3)C(=O)c3ccc(C)cc3)cc12 19148637 MKLZFRMTQPBNTJ-UHFFFAOYSA-N 501.583 4.833 0 50 KJAA COC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)sc2c1CCCCC2 20356904 ISSKBKHAEBBLOM-UHFFFAOYSA-N 520.658 4.710 0 50 KJAA CCOc1ccccc1-n1c([C@@H](C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O 29043262 BKQFRNYHFIQEKN-OAQYLSRUSA-N 547.055 4.722 0 50 KJAA in-vitro COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 100888377 OTYRPXDPCUDTFA-UHFFFAOYSA-N 548.492 4.542 0 50 KJAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2cccc(C(F)(F)F)c2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818384 RNRIYBCCXLCZGK-NVQXNPDNSA-N 668.698 4.563 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)c1cnc3cccnn13)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857698694 DOOAWLZWXRKOGV-AOYPEHQESA-N 539.636 4.504 0 50 KJAA O=C(Nc1cc(-c2ccc(Br)cc2)nn1CCO)C1CCN(C(=O)OCc2ccc(Cl)cc2)CC1 1875350955 GISVSGSXSBGEPY-UHFFFAOYSA-N 561.864 4.946 0 50 KJAA CCC[C@]1(O)CCCN(CCc2cn(C[C@@]3(CNC(=O)c4cc5c(Br)c(F)ccc5[nH]4)CC34CCC4)nn2)C1 2325831002 XILADRNNUVGRDO-VMPREFPWSA-N 601.565 4.821 0 50 KJAA Cc1cccc(OCC(=O)N2CCN(C(=O)C(=O)N[C@H](c3ccccc3)[C@H]3C[C@@H]3c3ccc(Br)cc3)CC2)c1C 2325846082 YPWWUIBTCVKAEN-HRHHFINDSA-N 604.545 4.777 0 50 KJAA C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3c3cc(F)ccc3F)ccc2Cl)C[C@@H](C)O1 2325846626 LKIJZNDXLQNONO-NXMSCROESA-N 614.111 4.850 0 50 KJAA CCc1nccn1CCC(=O)N1CC(=O)N[C@@H](C)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](c2ccccc2)C1 2356139174 DJCGKRNDFDHFLM-RNJDCESWSA-N 710.886 4.653 0 50 KJAA COc1ccc(N(C[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 1750708 HXDVGLPEQYGWAO-MUUNZHRXSA-N 516.663 4.954 0 50 KJAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 4523194 WRFWNCVDEVBPJK-OZXOMEGWSA-N 537.620 4.694 0 50 KJAA COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)cc1 11784849 JZBOKJOUAYWUGT-UHFFFAOYSA-N 525.653 4.539 0 50 KJAA C[C@@H](c1ccco1)N(C)Cc1cccc(OC2CCN(C(=O)c3cccc(N4CCNC4=O)c3)CC2)c1 12157143 DFKMIISUQRXMAN-NRFANRHFSA-N 502.615 4.686 0 50 KJAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)CN1C[C@@H](c2ccccc2)CC1=O 15067552 SNRVCGRVFUEAEA-QFIPXVFZSA-N 500.574 4.578 0 50 KJAA CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1c(I)cc(I)cc1I 150487831 AYJRONZYIPPEBQ-UHFFFAOYSA-N 721.140 4.731 0 50 KJAA CCn1nc(C2CC2)cc1N=c1nc(C(=O)NCCCOCCOCCOCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]c2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 1570009242 XEJMFVWHCPNMRS-PGUFJCEWSA-N 946.035 4.724 0 50 KJAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)C[C@@H]3CC3(F)F)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772816991 FKVNMGCWIHWKRZ-XMMPIXPASA-N 665.690 4.720 0 50 KJAA COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1Cc2cnn(-c3ccc(F)cc3)c2CC(C)(C)C1 1875346332 AHOZPQNASNKSRJ-QHCPKHFHSA-N 525.024 4.889 0 50 KJAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(-c5ccccc5)on4)C3)CN1C(=O)CC2 2356139304 VMZALEFWGDTIGA-HWUUJZMBSA-N 614.743 4.513 0 50 KJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(Br)cc2)cc1 1102736 MIRXUHQEZYKQIZ-JOCHJYFZSA-N 508.372 4.844 0 50 KJAA O[C@@H](CNc1ccc(Br)cc1)COc1ccc(OC[C@@H](O)CNc2ccc(Br)cc2)cc1 1203129 BYNZSORSJFQOJH-VXKWHMMOSA-N 566.290 4.915 0 50 KJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CCCCC2 2108596 ZYZFHTVFZOJSFO-UHFFFAOYSA-N 507.037 4.812 0 50 KJAA aggregator O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 12151184 RUENGVMXJFOOLC-AMGIVPHBSA-N 515.658 4.786 0 50 KJAA COc1cc(CN(C[C@H]2CCCO2)C(=O)c2[nH]nc3c2CCCC3)ccc1OC1Cc2ccccc2C1 12242447 UTMFMPRSTFMPOG-HSZRJFAPSA-N 501.627 4.665 0 50 KJAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 95607755 JTVCWQUNPMKMER-BQYLNSIHSA-N 809.018 4.532 0 50 KJAA in-vitro COc1cc([C@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150345948 WLJLCLRWYKNUBI-JGCGQSQUSA-N 654.695 4.856 0 50 KJAA CCc1ccc(-n2ccc(=Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)cc1 238881505 AHAMYCRDNBNHOB-JUDWXZBOSA-N 748.928 4.515 0 50 KJAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@](c4ccccc4)([C@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31 245232588 YHXQNOBAAZOIFD-YECKOWRCSA-N 562.622 4.533 0 50 KJAA O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccc(OC(=O)c2ccccc2)cc1 245380998 ZYMHYIQZCXBGGN-OXXFDUNKSA-N 519.553 4.725 0 50 KJAA Cn1cc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(C(=O)O)n1 685943738 PAWNJNDTZSBJQH-FQEVSTJZSA-N 546.624 4.879 0 50 KJAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(Cc1cc(C(N)=O)oc1C(C)(C)C)CCCNC2=O 1704321911 DLPHOWOBMULNPV-UHFFFAOYSA-N 594.684 4.648 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)CCc1nc3ccccc3nc1OC)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857696632 JVLZGHFVZOGOLL-UHFFFAOYSA-N 607.711 4.622 0 50 KJAA CCOc1cc(CN(C)c2nnc(CC)n2Cc2ccc(-n3ccnc3)c(F)c2)ccc1OC(F)F 1875333206 INIBARCEQLWZDD-UHFFFAOYSA-N 500.525 4.850 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)N1CCC[C@@]1(C)Cc1ccc(Cl)s1 1875354533 HOVVAKXAJQZZOB-QFIPXVFZSA-N 517.138 4.670 0 50 KJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 1112591 HAINHAJLLDJMEF-UHFFFAOYSA-N 545.086 4.508 0 50 KJAA Cc1c(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 1178127 CGBVYYOLIKGDLJ-LJAQVGFWSA-N 573.653 4.717 0 50 KJAA CCn1ncc(NC(=O)c2ccc(OC)c(COc3ccccc3Br)c2)c1C(=O)Nc1cnn(C)c1C 2805598 ZJHGVNGMYUHLHR-UHFFFAOYSA-N 567.444 4.800 0 50 KJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(OC)c(OC)c3)c(N3CCCC3)nc2c1 39430036 ITXFLUYBCZEHIW-DEOSSOPVSA-N 505.615 4.682 0 50 KJAA O=C1C=CC(=O)N1c1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N5C(=O)C=CC5=O)c4)cc3)cc2)c1 105419603 HRPHBJSWDLCUDG-UHFFFAOYSA-N 592.585 4.963 0 50 KJAA COc1ccc(CNC(=O)CC[C@@H]2CN(C3Cc4ccccc4C3)CC[C@@H]2N2CCN(c3ccccc3F)CC2)cc1 210986872 VESMCDMBVCPZET-CPBHLAHYSA-N 570.753 4.911 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2)C(=O)N1c1c(F)c(F)c(F)c(F)c1F 229872747 HOIKECWWQGNFEP-VVHBXYOFSA-N 647.358 4.816 0 50 KJAA COC(=O)[C@H](Cc1ccc(Cl)cc1)n1cc(CN2[C@@H](C)CN(C(=O)[C@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)C[C@H]2C)nn1 2325831559 JZXYRHYVNIRJTJ-XWTFPBBNSA-N 662.018 4.921 0 50 KJAA C[C@H](Sc1nc(CC(=O)O[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cs1)C(N)=O 2325852859 WLMORPKSHPXYHM-ORAYPTAESA-N 523.558 4.594 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(I)cc2)c2ccc(F)cc2)cc1 1209518 YGDYULJDLAYMFH-UHFFFAOYSA-N 524.355 4.573 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccc(Cl)c2Cl)cc1 2873609 MRXOGINELVIYJE-UHFFFAOYSA-N 559.475 4.934 0 50 KJAA COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3I)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1 8454834 KYLGAJLITTWTRY-HSZRJFAPSA-N 645.519 4.891 0 50 KJAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 100816233 UNXQKKCTSBMTLV-FDJWOJMMSA-N 502.611 4.798 0 50 KJAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NCc3ccc(F)c(F)c3)cc12 102390905 LUCOPJXPLHGSGJ-UHFFFAOYSA-N 538.551 4.549 0 50 KJAA COC(=O)c1nnn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc4c(c3)Cc3ccccc3-4)C2)c1C(=O)OC 102541307 GOGVDXKBSHYKMW-HOFKKMOUSA-N 597.697 4.599 0 50 KJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1Cc1ccccc1 245311683 QEPGGZRGNWTYNB-OZNIXHKMSA-N 540.597 4.501 0 50 KJAA COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253623861 RGTPIJULZQCPRS-QFIPXVFZSA-N 527.577 4.544 0 50 KJAA biogenic Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(C)(=O)=O 1119420 XCXYZJFGDHHTGJ-GOSISDBHSA-N 500.020 4.544 0 50 KJAA O=C(O[C@@H]1CO[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 4565988 YHLULIUXPPJCPL-UJCZQSIQSA-N 566.562 4.877 0 50 KJAA biogenic COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(O)c(OC)c3)cnc2n1C[C@@H]1CCCO1 102393291 ARFHZWPVOVZONQ-NRFANRHFSA-N 530.581 4.581 0 50 KJAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3sc(=O)n(-c4ccccc4)c3Cl)C2=O)cc1 138590060 SLFHHAKBDIOKSZ-BHDDXSALSA-N 517.994 4.912 0 50 KJAA COc1cc([C@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253471276 OPIYHTSWBHWRNZ-HNNXBMFYSA-N 521.444 4.579 0 50 KJAA CC(F)(F)c1ccc(Cn2cc(-c3ccc(CNC(=O)C45CCC(C(=O)O)(CC4)CC5)cc3)nn2)nc1 1875324665 HYFDUKIVLOEVED-UHFFFAOYSA-N 509.557 4.542 0 50 KJAA CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1 931945 QPHYTKPSTABSMB-SSEXGKCCSA-N 535.579 4.864 0 50 KJAA CC[C@@]1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnc(SCC(=O)N3CCCCC3)n21 1421841 PCDLIPLDHUISKE-PMERELPUSA-N 527.694 4.935 0 50 KJAA COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(Br)ccc2O)n1 3655047 UAIUBZPSICDHER-UHFFFAOYSA-N 574.375 4.832 0 50 KJAA COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3I)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1 8454833 KYLGAJLITTWTRY-QHCPKHFHSA-N 645.519 4.891 0 50 KJAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2 14988932 POCPCSSMCUVNNU-IBGZPJMESA-N 515.578 4.939 0 50 KJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCC(=O)NC2CCCCCC2)CC1 101346083 QEPBYKCAQPUTFQ-LITSAYRRSA-N 533.761 4.722 0 50 KJAA O=C(Nc1ccc(Cl)cc1)Nc1nnc2n1C(=O)C([C@]1(C3=NC(=O)c4nnc(NC(=O)Nc5ccc(Cl)cc5)n43)Cc3ccccc3C1=O)=N2 150652498 VYTWNJRHSNHLDD-WJOKGBTCSA-N 709.470 4.717 0 50 KJAA CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169715894 BBNQHOMJRFAQBN-UPZFVJMDSA-N 725.788 4.567 0 50 KJAA in-vitro O=C(CSc1nc2ccccc2c(=O)n1NC(=O)C(O)(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1 952963303 GINZIKBKFHZYHA-UHFFFAOYSA-N 571.058 4.787 0 50 KJAA COCCCNC(=O)Cc1c(-c2ccc(OC)cc2)oc2c1C(=O)[C@@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)[C@H](C)C2 1848442747 HXOMQOGUAUAQTM-MKTHODDLSA-N 598.048 4.710 0 50 KJAA O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(C(=O)N3CCN(Cc4nc(-c5ccccc5)no4)CC3)cc21 2325835198 GTXGKWIJNAXETQ-UHFFFAOYSA-N 602.603 4.674 0 50 KJAA CC(C)c1ncc([C@@H](C(=O)Nc2cccc(F)c2)N(C(=O)CC23COC(CF)(C2)C3)[C@H]2C[C@@H](F)C2)cn1 2325839271 NTECHIDIEFGMMR-MHKLZKOXSA-N 516.564 4.657 0 50 KJAA COC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)COc2ccc(Cl)cc2)cc1 3006470 YGONVMLLDYDXAE-DEOSSOPVSA-N 525.985 4.728 0 50 KJAA COc1cc(C(=O)N[C@H](NC(=S)Nc2ccccc2I)C(Cl)(Cl)Cl)cc(OC)c1OC 100727640 IHRZQOUOUUZTRQ-QGZVFWFLSA-N 618.708 4.730 0 50 KJAA CC[C@H](C)[C@@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817372 CQYFQOINERNYSB-WQVVOCBYSA-N 681.929 4.633 0 50 KJAA Cc1cc(Br)cc(-n2cc([C@H]3COCCN3C(=O)c3cn(Cc4cccc(Br)c4)nc3C)nn2)c1 2325844609 MDWUGSVUECDXTI-XMMPIXPASA-N 600.315 4.868 0 50 KJAA CC(=O)N1CSC[C@H]1C(=O)N[C@@H]1CC[C@H](NC(=O)c2oc3c(C)ccc(C)c3c2C)c2ccccc21 2325877353 PFBQNYAOEITRIA-VJBWXMMDSA-N 505.640 4.702 0 50 KJAA Cn1nnnc1SCC(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 2186146 FFFGMIYTAGUUIE-UHFFFAOYSA-N 507.464 4.605 0 50 KJAA CS(=O)(=O)CC[C@@H](C(=O)Oc1ccc(-c2cnc3ccccc3n2)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2850408 LJUUZZHLQONAEV-DEOSSOPVSA-N 584.437 4.609 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1Cc1ccccc1 14536304 PHXLTJCRRLFMRK-HNAYVOBHSA-N 504.509 4.742 0 50 KJAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 100720295 RSJKVCHDBYPGIZ-INIZCTEOSA-N 570.667 4.907 0 50 KJAA O=C(COC(=O)CN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O)Nc1ccc(Cl)c(Cl)c1 150387669 KSHFLAXCRQSXAM-UHFFFAOYSA-N 653.258 4.874 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 150632188 ZCHIGJSLZKAHBJ-MJASDKGPSA-N 664.740 4.594 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cccc(O)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 253409823 MMMHBVHNQSZSHB-AHWVRZQESA-N 607.729 4.741 0 50 KJAA biogenic COC(=O)C[C@@H](c1ccc(O)cc1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253411296 OLHYAHZLKMXUAW-UBOZLPQGSA-N 661.704 4.937 0 50 KJAA biogenic CCOc1ccc([C@H](O)C2CCN(c3ncnc4c3cnn4-c3cccc(Br)c3)CC2)cc1 1775997619 MRWYPCRAXFVNFA-QHCPKHFHSA-N 508.420 4.927 0 50 KJAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccc(C)cc2)cc1 1187202 XVYNIYOOSZZBNM-UHFFFAOYSA-N 503.418 4.990 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)c1 12002131 ISVBCSHDORDNKA-RUZDIDTESA-N 529.630 4.834 0 50 KJAA COc1cc(CN(C(=O)/C=C/c2cccc(F)c2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 12247049 QJUHWBJXXGUFKT-FIUWIIBXSA-N 517.601 4.562 0 50 KJAA CCCOc1ccc(N2C(=O)[C@@H]3ON([C@H](CC(=O)O)c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 245309095 ATDHMUDZGKYGBE-ZRIRBKMQSA-N 500.551 4.538 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586145 QPKCMTRWXBUQTQ-ZXRRJQOQSA-N 631.726 4.632 0 50 KJAA biogenic O=C(NC1CCN(Cc2cn(-c3nc(N4CCCCC4)nc(N4CCOCC4)n3)nn2)CC1)c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1 2325835933 YGUWZIOCUGXQNW-UHFFFAOYSA-N 695.631 4.787 0 50 KJAA CCOC(=O)C[C@H](NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)c1ccccc1Cl 12413263 AHPBUKHSWXGMNS-SFHVURJKSA-N 519.834 4.512 0 50 KJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3cccc(F)c3F)cc12 14534918 KYYSTPZBYQHSLA-QAPCUYQASA-N 500.546 4.877 0 50 KJAA Cn1c(CCNC(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)nc2ccccc21 102703151 KUUKTCRIXVLMAY-UHFFFAOYSA-N 589.618 4.964 0 50 KJAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)c(Br)c4)[C@H]3C2=O)c1 245311026 LQOZLPOWRIIDBC-XPWALMASSA-N 509.356 4.517 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCC(c4nnc5ccccn45)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252550643 SWFUYHWVEFUFIW-HHHXNRCGSA-N 654.768 4.504 0 50 KJAA Cc1ccc(-c2nc3nc(-c4ccccc4)nc(N4CCN(S(=O)(=O)c5ccccc5)CC4)c3o2)cc1 1775976064 IPAGPTJGRLYASC-UHFFFAOYSA-N 511.607 4.771 0 50 KJAA CCOC(=O)c1[nH]c2ccccc2c1-c1nc(-c2ccc(O)c(OC)c2)c(-c2oc(C)cc(=O)c2O)[nH]1 1857526552 LQYYKWNDMFCSQQ-UHFFFAOYSA-N 501.495 4.750 0 50 KJAA CC1(C)CN(C(=O)c2cnc3c(cnn3Cc3ccccc3)c2)[C@H]1Cn1cc(-c2cc(F)c(Br)c(F)c2N)nn1 2325836488 NWKLNVAQYFGRQA-QFIPXVFZSA-N 607.463 4.912 0 50 KJAA O=C(Nc1cnc(N2CCOCC2)c(Br)c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl 2325845659 NMUVUQWETRIHGA-JOCHJYFZSA-N 626.360 4.742 0 50 KJAA C[C@@]1(C2CC2)NC(=O)N(c2cccc(CNC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)c2)C1=O 2325847662 NGYJIECHMSAQKO-QCDSWUKFSA-N 627.550 4.650 0 50 KJAA CCN1CCN(C2CCN(Cc3cc4cc5c(cc4n(Cc4cc6c(cc4Cl)OCO6)c3=O)CCC5)CC2)CC1 102434495 LQJYJHZVRPOWLC-UHFFFAOYSA-N 563.142 4.523 0 50 KJAA CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 253681521 BBNQHOMJRFAQBN-CFMKEFOMSA-N 725.788 4.567 0 50 KJAA COc1ccc([C@H](C(=O)NCCCSC)N(CCc2cnoc2)C(=O)c2ccc(-c3ccncc3)o2)c(OC)c1 2325839222 MCGXVBOFYAATIC-HHHXNRCGSA-N 564.664 4.642 0 50 KJAA C[C@H](Sc1nc(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cs1)C(N)=O 2325852148 USKBCNAXEFKFFN-LBPRGKRZSA-N 508.547 4.561 0 50 KJAA C[C@H]1CN(Cc2cn(-c3ccc(C(=O)NC[C@H]4CC5c6ccccc6C4c4ccccc45)cc3)nn2)C[C@@H](C)O1 2325852472 HIGDXAHMTSKIJY-GGIJPFTBSA-N 533.676 4.904 0 50 KJAA Cc1cc(C)n(C[C@@H](O)Cn2c3ccc(I)cc3c3cc(I)ccc32)n1 8425572 LCIMYZQYBILEQE-INIZCTEOSA-N 571.200 4.878 0 50 KJAA COc1ccc(CNc2cc(C(=O)NCCCn3ccnc3)cc(S(=O)(=O)Nc3ccccc3)c2)c(C)c1C 101729325 ZHNMHGCRGWPVQI-UHFFFAOYSA-N 547.681 4.742 0 50 KJAA Cc1ccc(S(=O)(=O)NC(=O)NCc2c(Cl)cccc2O[C@H]2C[C@@]3(C(C)C)CC[C@@]2(C)O3)cc1 221671933 OPXMGVHZCQCBFH-ICDZXHCJSA-N 507.052 4.952 0 50 KJAA CC(C)CN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)NCCc2cccc(F)c2)C1 299801327 ZQDVGBLZUVCSGY-LBNVMWSVSA-N 512.689 4.572 0 50 KJAA COc1ccc(-c2oc3c(=O)cc4c(cc3c2CC(=O)NCCN(C)C)-c2c(cc(OC)c(OC)c2OC)CC[C@@H]4NC(C)=O)cc1 1857526606 OMFSPABDNBPSSI-NDEPHWFRSA-N 643.737 4.505 0 50 KJAA CCn1cc(C(=O)N(C)[C@@H]2CCN(c3ccccc3Cl)C2=O)c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4)CC3)cc21 2325838885 BUZHQMLJRRQNOY-SSEXGKCCSA-N 658.174 4.973 0 50 KJAA CC(C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Br)n1C 1131320 FQVTVXVPZCTLMM-OAHLLOKOSA-N 516.465 4.923 0 50 KJAA CCc1c(C)sc(NC(=O)c2ccn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)n2)c1C(=O)OC(C)C 2733800 CICCTYYKJQMHDU-UHFFFAOYSA-N 547.563 4.831 0 50 KJAA CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2)n1C 2841908 FIAJYQYMAPCJBL-HNNXBMFYSA-N 516.465 4.923 0 50 KJAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3cccc(OCCO)c3)cnc2n1CCC(C)C 14534567 CUSRRFWZPSIVLD-UHFFFAOYSA-N 520.586 4.698 0 50 KJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1)OCc1ccccc1 100814739 XEVAUGFHRFFZGH-XZWHSSHBSA-N 552.627 4.701 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 101126109 SFCAMCBREFPCDJ-CFEDROAVSA-N 576.678 4.660 0 50 KJAA COc1ccc(CN2C[C@@H](COc3cccc(C(F)(F)F)c3)C[C@@H](C(=O)NCC[C@@H]3CCCN3C)C2)cc1OC 102133284 QGAHIFNIGRPQCC-ARNLJNQMSA-N 563.661 4.840 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N[C@H](CC(C)C)c3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2 252569029 VUUBYMFYNQBUJJ-CMTYHFORSA-N 642.757 4.610 0 50 KJAA COc1cccc(Cn2nnc(COc3ncc(C(F)(F)F)cc3Cl)c2I)c1 261495050 YCBYPULLLGNAOY-UHFFFAOYSA-N 524.668 4.586 0 50 KJAA CC(C)(C)OC(=O)N[C@H]1CCCN(Cc2cn(C3CC(NC(=O)c4[nH]c5ccc(Br)cc5c4Cl)C3)nn2)C1 2325832217 BSPTVCYWWUUSAT-MUYFXNHWSA-N 606.953 4.798 0 50 KJAA CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 1139626 PYCGMVHJYDSSDU-MRXNPFEDSA-N 563.465 4.741 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8425876 DRPVIOZNYZPZFC-KMBIYUNPSA-N 563.031 4.637 0 50 KJAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4cccc5c(C)c(C)[nH]c45)C3)cc2)CC1 14969759 AWDBWBHBJCSLJM-RUZDIDTESA-N 532.685 4.990 0 50 KJAA COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cc1OC 14980661 HTSMGADUTRCKMC-JOCHJYFZSA-N 506.603 4.978 0 50 KJAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@H]42)[C@@H]3c2ccc(OC)cc2)cc1 245225822 RGNHPDLKVCRLRF-DAJJEHNWSA-N 622.657 4.959 0 50 KJAA O=C([C@@H]1C[C@H](NCc2ccc(F)cc2)CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 299773104 AKBBJGGXDLEYIY-XCZPVHLTSA-N 540.605 4.926 0 50 KJAA Cc1cccc(N2CCN(S(=O)(=O)CC(=O)N3CC[C@@H](c4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)C[C@H]3C)CC2)c1 2325832015 WZRVBRXSHDNVOH-WOJBJXKFSA-N 626.010 4.782 0 50 KJAA COC(=O)c1cc(Br)cc2c1OCCN(C(=O)c1cccc(-n3cc(Cn4c(C)nc5ccccc54)nn3)c1)C2 2325836243 HHJPGBGDDTVWMY-UHFFFAOYSA-N 601.461 4.558 0 50 KJAA CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2OC)C(=O)N[C@H]1c1ccc(-n2cnc(C)c2C)cc1 2325842974 OFHDJOMEUYPEGN-NDEPHWFRSA-N 531.657 4.915 0 50 KJAA O=C(c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 826902 PPIWGTXETNNADC-UHFFFAOYSA-N 508.436 4.797 0 50 KJAA CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc4c(c3)ncn4C)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952857419 YBRFUUTXAGQYAP-CDZUIXILSA-N 625.726 4.545 0 50 KJAA CSc1nc(-c2ccc(F)cc2)nc(C)c1C(=O)N[C@H]1CCN(Cc2cn(-c3ccc(F)c(Br)c3)nn2)C1 2325899432 DPMDGVHGMULZHG-SFHVURJKSA-N 600.493 4.800 0 50 KJAA COc1cc2nc(N3CCCCN(C(=O)c4c(C)noc4C)CCOc4cccc(c4)-c4nccn4CCC3)[nH]c(=N)c2cc1OC 2356134912 IKULSFMEVQGFAW-UHFFFAOYSA-N 640.745 4.740 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(I)cc3C)cc2)cc1OC 2877173 KVZLKFXOLJODLB-UHFFFAOYSA-N 566.417 4.694 0 50 KJAA CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)sc2c1 9282039 LMBVKAJCQGRXTI-UHFFFAOYSA-N 500.627 4.622 0 50 KJAA Cc1ccc(CN2C[C@@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1 11785936 CIUGALRYOLOMMR-IGKIAQTJSA-N 519.690 4.625 0 50 KJAA COc1cccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1OC 14993081 YAQMJJIGJZCDST-JOCHJYFZSA-N 506.603 4.978 0 50 KJAA Cc1c(C(c2ccc3c(c2Cl)OCO3)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 100463508 SFQAINXBJWZCMR-UHFFFAOYSA-N 543.023 4.845 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NC3CCCC3)c(=O)cc1[C@H](NC(C)=O)CC2 253535950 WHIQMJMCAALQBT-RUZDIDTESA-N 565.711 4.894 0 50 KJAA O=C(Nc1cccc(Oc2ncc(Br)cn2)c1)c1cn(-c2cccc(Br)c2)nn1 1875358711 GYLSNRWFZNOJTM-UHFFFAOYSA-N 516.153 4.627 0 50 KJAA COc1ccc(-c2cccc(C(=O)NC3(c4ccc(Br)cc4)CN(C(=O)c4cc(O)c5cnn(C)c5c4)C3)n2)cc1 2325831482 IMZRKUAMKBYRJS-UHFFFAOYSA-N 612.484 4.893 0 50 KJAA CN(CCc1cccc2ccccc12)C(=O)c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1 2325852958 ZOBLUKUUYKMPSI-UHFFFAOYSA-N 500.580 4.537 0 50 KJAA CCOC(=O)COc1c(OC)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1cccc(C(F)(F)F)c1 1126571 DGGVWXMHGUKVSA-FQEVSTJZSA-N 541.910 4.576 0 50 KJAA CN(Cc1cscn1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N[C@@H]1CCOC(C)(C)C1 12155230 JAYZTGSTIMIPCS-JOCHJYFZSA-N 523.655 4.623 0 50 KJAA CSCC[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 229596223 XLOFIBURHKEVSM-YPKYBTACSA-N 587.786 4.681 0 50 KJAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H]4[C@@H]5CN6C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@H]3C[C@@H](OC(C)=O)[C@H]2C1 253487266 HXCNNBUQYOTILV-XRNIGOFCSA-N 515.735 4.820 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586306 SMDAEYBPONUHDO-HOFKKMOUSA-N 645.782 4.762 0 50 KJAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(C)s3)C[C@@H]1NC(=O)CC2 952861435 AEEXXHCSFSDCCX-XZOQPEGZSA-N 506.624 4.720 0 50 KJAA O=C(Nc1cccc(CN2CC[C@@H](O)C2)c1)C(=O)Nc1ccc2oc(-c3cc(F)ccc3Br)nc2c1 1875352872 SITLJVMFVQAGEH-LJQANCHMSA-N 553.388 4.540 0 50 KJAA Cc1ccc(COc2c(C)cc(CN(C)C(=O)C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc2C)cc1 2325833290 FIHFXJSMLSETRY-UHFFFAOYSA-N 614.146 4.697 0 50 KJAA Cc1ccc(N2C[C@H](C(=O)N3CC[C@H](c4cn(Cc5cc(C(F)(F)F)cc(S(C)(=O)=O)c5)nn4)C[C@H]3C)CCC2=O)cc1C 2325836192 FZMRARQTVFXJPA-YFNKSVMNSA-N 631.721 4.903 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2914337 STNCXMZBRFNBCD-YRSDHNRQSA-N 589.069 4.759 0 50 KJAA COc1cc(C(=O)N[C@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc(OC)c1OC 9972846 FAFNQCOZEJABDF-LJQANCHMSA-N 520.866 4.742 0 50 KJAA Cc1cc(C)n(CC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)n1 12098378 RZKJUAYCPHBJEL-JOCHJYFZSA-N 503.624 4.971 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1 101128326 MRZISWDMVSMFQB-GKKFRVOYSA-N 582.707 4.721 0 50 KJAA O=C1c2cccc(N3CCN(Cc4cccc5ccccc45)CC3)c2C(=O)N1Cc1ccc2c(c1)OCO2 199822775 DPDHKSCECAXXQJ-UHFFFAOYSA-N 505.574 4.687 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc3ccccc3nc2O)cc1OC 263585753 MBOPIPXRPRPNPE-MRXNPFEDSA-N 511.486 4.878 0 50 KJAA biogenic Cc1ccc(-n2nc(C(=O)N3CCC(N4CC[C@H](n5cc(-c6c(Cl)cccc6Cl)nn5)C4=O)CC3)ccc2=O)cc1Cl 2325846058 YESBKKXCNLPFOT-VWLOTQADSA-N 626.932 4.838 0 50 KJAA CCNC(=O)[C@@H](c1cccc(OC(F)(F)F)c1)N(C(=O)c1cn(CC(F)(F)F)cn1)[C@H]1c2ccccc2C[C@@H]1OC 2325851062 OFXNWPYGMKNTNG-ZRBLBEILSA-N 584.517 4.976 0 50 KJAA CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccc(Br)cc2)n1CC 1129281 KOHSBMGNFGCQGU-UHFFFAOYSA-N 516.465 4.592 0 50 KJAA COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(Oc5ccccc5)cc4)n3n2)cc1 8601430 SETZQPQESFWEIX-UHFFFAOYSA-N 506.609 4.780 0 50 KJAA COc1cccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)Cc3ccc(OC)c(OC)c3)CC2)c1 9251260 LYDMDKYQIXLTJL-UHFFFAOYSA-N 529.593 4.602 0 50 KJAA CCCc1cc(=O)oc2cc(OCC(=O)OCc3ccccc3)cc(OCC(=O)OCc3ccccc3)c12 11866571 CPQJFFQVASBEIK-UHFFFAOYSA-N 516.546 4.990 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1 33759098 KRVSOOQBQHMCFN-KZVLXBEFSA-N 510.681 4.817 0 50 KJAA CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 100285161 NSQSAUGJQHDYNO-UHFFFAOYSA-N 572.750 4.735 0 50 KJAA investigational COc1ccccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 239309244 HJBMGJKFISZEGL-TUACAJSNSA-N 512.562 4.564 0 50 KJAA CN1CCN(c2nc(-c3ccccn3)nc3scc(C(=O)N[C@@H](c4ccc(Cl)cc4)c4ccc(-c5nn[nH]n5)cc4)c23)CC1 2325831222 BQBRALOBNMMOCW-AREMUKBSSA-N 623.146 4.858 0 50 KJAA CCc1cc(C(=O)N(c2ccc(O)c(C(=O)OC(C)(C)C)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2cc(C)n(C3CC3)c2C)nn1CCO 2325851770 IVAOAWSABXEXKN-NEEKEDPPSA-N 649.789 4.535 0 50 KJAA CC(C)C[C@@H]1CN(C(=O)c2cn3cc(Cl)ccc3n2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1 2356137026 OSZXZXMOGZYQKC-AGILITTLSA-N 703.225 4.624 0 50 KJAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1OC 633538 XDDJFIRXHKTVHS-UHFFFAOYSA-N 526.412 4.896 0 50 KJAA O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 1196331 JRKCVOPSOXVNQT-UHFFFAOYSA-N 513.413 4.717 0 50 KJAA Cc1ccccc1CC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc4ccccc24)C3=O)CC1 14986261 KTCPGHMNWHJAKS-UHFFFAOYSA-N 503.602 4.836 0 50 KJAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2cccs2)N2[C@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@H]4[C@@H](c4cccs4)N32)cc1 239412324 SOEGIFSLPAGFKR-WBKISLEQSA-N 594.718 4.871 0 50 KJAA Cc1ccc(-c2cc(C(=O)N3C[C@@H]4C[C@H]3C(=O)NCCCCN(CC3CCCCC3)CCCN4C(=O)c3ccccc3)n[nH]2)o1 1704317163 HDXJFKKTPWPBQY-IZEXYCQBSA-N 614.791 4.886 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1ccc3c(c1)CCCO3)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857701085 LWTYRXRVAWUMAV-UHFFFAOYSA-N 553.659 4.676 0 50 KJAA COC(=O)[C@@H]1c2cc(Br)ccc2CCN1C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 2325845766 QKHJJYQGZDGDKT-VWLOTQADSA-N 603.922 4.762 0 50 KJAA Cc1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c(=O)n(-c2ccccc2)n1C 885295 CWYKTNLXQMIHRT-UHFFFAOYSA-N 525.556 4.790 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(OC)c(OC)c1 1194209 XNQWZWSZIAYAKW-UHFFFAOYSA-N 570.689 4.617 0 50 KJAA CN(C)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3c(Cl)cccc3Cl)N(C[C@@H]3CCCO3)C2=S)cc1 2307777 VFFWEKANGLVRLB-FXAWDEMLSA-N 521.470 4.569 0 50 KJAA Cc1cccc(N(C(=O)c2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccc(Cl)cc2)c1 6142365 HQPCGSIGXZDWHY-GOTSBHOMSA-N 518.418 4.971 0 50 KJAA aggregator O=C(c1ccc2c(c1)OCO2)N1CCC(Oc2ccc(CN3CCN(c4ccccc4F)CC3)cc2)CC1 11981414 XPCDBGPWUWWCDD-UHFFFAOYSA-N 517.601 4.560 0 50 KJAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)ccc2-3)C1 18157050 BCMIVSGKFAMICG-FXELSEDVSA-N 516.729 4.591 0 50 KJAA CCOC(=O)c1[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(C)c3C(=O)OCC)o2)c(C(=O)OCC)c1C 25783419 YBWDRFVINUETQI-UHFFFAOYSA-N 514.531 4.593 0 50 KJAA Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)c2ccccc2)cc1 100703121 SVANWTBHTWDBGF-RUZDIDTESA-N 523.994 4.869 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1 101126111 SFCAMCBREFPCDJ-BFOKUZPWSA-N 576.678 4.660 0 50 KJAA CCOC(=O)C1=C(CSc2nnc(-c3ccccc3F)n2-c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccco1 138427053 UBHLQWIDDDTMGD-HSZRJFAPSA-N 533.585 4.938 0 50 KJAA NS(=O)(=O)c1ccc(-c2ccc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)o2)cc1 253413901 VYQQARAOUWFDMP-HXUWFJFHSA-N 531.517 4.948 0 50 KJAA CCOc1ccc(/C=C/c2cc(C(=O)NC[C@H]3CN(C)CCN3C)c3cc(Br)ccc3n2)cc1 2325855697 LHMFHAQPQBGDFA-XPUAEESYSA-N 523.475 4.542 0 50 KJAA C[C@@H](NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1 2853433 BJCAUVAEJVNYDV-GOSISDBHSA-N 506.031 4.820 0 50 KJAA Cc1c(C(c2cc(Br)ccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4020821 BEJGFJPMIBKWIG-UHFFFAOYSA-N 559.464 4.931 0 50 KJAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(SC)cc3)cnc21 14541186 CCEPCARMGGSGDN-UHFFFAOYSA-N 518.639 4.985 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100838312 GXQRBLJEOOFAKB-VZFFITARSA-N 613.475 4.909 0 50 KJAA CCOC(=O)c1sc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)nc1C 150653239 CVJSAKVSTWIQJK-CUNXSJBXSA-N 652.770 4.880 0 50 KJAA biogenic CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc3c(c2)OCO3)c1O 253496539 LUWWENKCJPUWFB-OAHLLOKOSA-N 533.364 4.543 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c(C)c1C 653754 DQAZUCZPQKXIPR-UHFFFAOYSA-N 520.761 4.856 0 50 KJAA O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1I 1169194 UCWFSECVDNPMIX-UHFFFAOYSA-N 500.321 4.621 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccccc1 2230205 XDICLWJGURCCJO-DLBLZJNESA-N 504.995 4.712 0 50 KJAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3nc4ccccc4s3)CC2)N1CCc1ccccc1 14750829 RMZISBHTOGZHEE-UHFFFAOYSA-N 511.651 4.733 0 50 KJAA CCOC(=O)C1=C(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1ccco1 138418708 WJXKYBOHDZZNNW-JJWQIZKJSA-N 598.612 4.577 0 50 KJAA C[C@@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O 150392058 XBZUFWIHOWRNLS-HNNXBMFYSA-N 665.499 4.686 0 50 KJAA CC1(C)N=C(O)N(C[C@H](O)COc2ccc(C3(c4ccc(OC[C@H](O)CN5C(=O)C(C)(C)N=C5O)cc4)c4ccccc4-c4ccccc43)cc2)C1=O 150454171 IVNCSVGYHHZQIS-HNRBIFIRSA-N 718.807 4.599 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2n1C 252523156 BZGRLOREPIUFKS-XHRCFBIXSA-N 655.796 4.935 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCc3nc4ccccc4n3C)c(=O)cc1[C@H](NC(C)=O)CC2 252571725 YLHQRGROUONBFO-SQHAQQRYSA-N 659.809 4.600 0 50 KJAA O=C(Nc1ccc(Cc2ccc(NC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586102 QCLBQLGFAMGFRW-QUAHOIDUSA-N 630.749 4.903 0 50 KJAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12 263586121 QLOCFXZCPKMSKW-IPTJVUSNSA-N 618.775 4.728 0 50 KJAA biogenic CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cccc(-n2nnnc2C)c1 263586146 QPPKSRCYZREDDU-CKTVZQCPSA-N 655.756 4.612 0 50 KJAA biogenic CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cn(-c4ccc(F)cc4)nc3-c3cccc(C)c3)CC2)c(F)c1 1875258713 FDVRSOFZUVISQO-UHFFFAOYSA-N 558.585 4.834 0 50 KJAA COc1cc2ncnc(Oc3cc(C(=O)Nc4cccc(N5CCN(C)C5=O)c4)ccc3C)c2cc1OC 1875300341 ZIKCADFWMAAQEE-UHFFFAOYSA-N 513.554 4.872 0 50 KJAA CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c2=O)=N[C@@H]1c1ccc(OC)cc1 2898488 UGPYFEGHRRDJLF-LAUBZIAYSA-N 570.667 4.503 0 50 KJAA Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@@H]2CCCC[C@@H]2C[C@@H]1C(=O)NC(C)(C)C 3874489 QAGYKUNXZHXKMR-UCQRENLISA-N 567.796 4.748 0 50 KJAA aggregator,biogenic,in-vitro O=C(N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)c1ccc(F)cc1 6144482 JXKJJLUSCIKPSG-CQSZACIVSA-N 546.620 4.843 0 50 KJAA CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169633673 HJYYPODYNSCCOU-ODRIEIDWSA-N 697.778 4.754 0 50 KJAA in-man CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 252522990 BOYPMCVOEHOKMU-YPYZRGTLSA-N 666.816 4.769 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc3ccccc3nc2O)cc1OC 263585752 MBOPIPXRPRPNPE-INIZCTEOSA-N 511.486 4.878 0 50 KJAA biogenic CCCc1nc(C(=O)N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)cs1 1875240166 KHOSDBYFJSWRAA-PIKZIKFNSA-N 503.624 4.569 0 50 KJAA COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NCc2ccccc2-c2cnn(C)c2)c(Cl)cc1Cl 1875350149 CLJAUIVCRWZETJ-UHFFFAOYSA-N 559.475 4.811 0 50 KJAA Cc1cccc(N2CCN(S(=O)(=O)CC(=O)N3CC[C@@H](c4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)C[C@@H]3C)CC2)c1 2325832014 WZRVBRXSHDNVOH-VQTJNVASSA-N 626.010 4.782 0 50 KJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccc(-n5cccn5)cc4)cc3N2)cc1OC 2800792 KVJWWMPSQOYBIO-WMZHIEFXSA-N 526.519 4.676 0 50 KJAA CC[C@H]1CCCCN1C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1 11912771 BTLBOYROEYSJLP-PKTZIBPZSA-N 503.643 4.541 0 50 KJAA CN1CCN(CC(=O)N2N=C(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C[C@H]2c2ccccc2)CC1 22854455 CMUWJFNFHVEISE-MHZLTWQESA-N 540.067 4.774 0 50 KJAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC(O)(c6ccc(Cl)cc6)CC5)C4)c3C2=O)CCO1 101024933 VCSQHVFZFYNVCP-URXFXBBRSA-N 580.125 4.620 0 50 KJAA CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1 252518128 ACHQQXBCGYQFNN-KFCPPXMASA-N 512.654 4.618 0 50 KJAA NS(=O)(=O)c1ccc(-c2ccc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)o2)cc1 253413900 VYQQARAOUWFDMP-FQEVSTJZSA-N 531.517 4.948 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(OC)c(O)c1 888089398 ZWKLTOGVLLXURV-GATJZMNISA-N 569.994 4.923 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NCCc3cnc[nH]3)C[C@H]1C)C2=O 1857526436 GNAMXNVDRTVAPT-MKTHODDLSA-N 590.032 4.631 0 50 KJAA Cn1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N2CCC(O)(c3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)CC2)n1 2325830195 BOJUUVPDCTTWHC-FGZHOGPDSA-N 614.965 4.687 0 50 KJAA Cc1ccc(C(=O)N2CCNC(=O)[C@H]2c2ccc(Br)cc2)c(-n2cc(Cn3ccnc3-c3cccs3)nn2)c1 2325831214 BNKXMTYNARMMFB-RUZDIDTESA-N 602.518 4.625 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)c2ccc(Cn3cc(-c4ccn([C@@H]5CC5(F)F)n4)nn3)o2)C1=O 2325831820 QSMPJABROPLEQG-NFBKMPQASA-N 614.451 4.668 0 50 KJAA CCc1cccc2ccc(C(=O)N([C@H]3C[C@@H](CO)C3)[C@H](C(=O)N[C@H]3CCOC3)c3ccccc3OCC(C)C)nc12 2325851708 GUEZYFQONUVICI-JXXDWEOVSA-N 559.707 4.692 0 50 KJAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4c(C)nn(-c5ccccc5)c4C)c(=O)n32)cc1 2784538 JDNYHOOOFRHLFY-XGLKJEJJSA-N 575.694 4.685 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2992559 PXVLAAWHEHUHOH-VFHYMGCCSA-N 530.671 4.682 0 50 KJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Br)C(Cl)(Cl)Cl)cc1OC 100683504 YDEXWEUTQFUKHV-INIZCTEOSA-N 541.682 4.879 0 50 KJAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@H]42)[C@H]3c2ccc(OC)cc2)cc1 245225823 RGNHPDLKVCRLRF-XTCWUKSOSA-N 622.657 4.959 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 263586286 SEBVMKCQDYINPM-VGASRGCDSA-N 692.835 4.868 0 50 KJAA biogenic CCOC(=O)N1CCN(C(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)CC1 334161681 GXOSOLHKVMYJQT-JOCZMAILSA-N 532.766 4.694 0 50 KJAA COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(S(=O)(=O)c5c(F)cccc5F)CC4)ncnc32)cc1 2050025045 PUKLXAITFPTIGC-UHFFFAOYSA-N 561.614 4.885 0 50 KJAA Cc1c(-c2ccccc2)nc2ccc(F)cc2c1C(=O)N1CCN(Cc2cn(Cc3cc(-c4ccccc4)n[nH]3)nn2)C(=O)C1 2325831208 BHSRRVRIWWDBFK-UHFFFAOYSA-N 600.658 4.864 0 50 KJAA Cc1cc(Br)cc(-n2cc(CN3CCN(C(=O)c4c(C)nn(Cc5ccccc5Cl)c4Cl)CC3=O)nn2)c1 2325835784 USWSPTDUJDDUEQ-UHFFFAOYSA-N 617.335 4.683 0 50 KJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 647350 QEXARZHXQVMDNI-UHFFFAOYSA-N 527.370 4.862 0 50 KJAA O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 1068386 MBIWIKMTLODXCD-UHFFFAOYSA-N 577.913 4.921 0 50 KJAA CCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2 2087192 YWXUWPORVOUYIL-NRFANRHFSA-N 515.389 4.976 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccccc3OC)cnc2n1C[C@@H]1CCCO1 14747942 QVOMXMDTPNTYCN-QFIPXVFZSA-N 514.582 4.875 0 50 KJAA CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc12 95763199 VWOGVFJRNOCICE-UHFFFAOYSA-N 534.634 4.716 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)C2CC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775984079 HEVBGBRVSZSVET-ZEQRLZLVSA-N 636.844 4.669 0 50 KJAA C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cc(S(=O)(=O)Nc4cccc(Cl)c4)c(Cl)cc3Cl)CC2)C1 2325832928 UPLLEJDHSIMESK-QZTJIDSGSA-N 601.984 4.710 0 50 KJAA C[C@]1(C[C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)NC(=O)NC1=O 2325838647 VPFOJRTYQKCIMK-KCWXNJEJSA-N 615.539 4.982 0 50 KJAA COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccn(Cc3ccc(C)cc3)n2)n1 1067998 PHESOAFTVFJBIQ-UHFFFAOYSA-N 573.597 4.917 0 50 KJAA CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC 2097349 BJOXTKUHYSNSTC-MZNJEOGPSA-N 559.644 4.936 0 50 KJAA biogenic CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nc21 3619802 NTICRFFDJUDPJJ-UHFFFAOYSA-N 539.668 4.549 0 50 KJAA COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCC(N4CCC(O)CC4)CC3)N(Cc3cccc(Cl)c3)C2)cc1 11872415 CBFZZTXGQOIOET-NSOVKSMOSA-N 544.161 4.532 0 50 KJAA O=C(c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12374893 GJWFSOKIKWWODA-KEEJEUKHSA-N 503.569 4.863 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 16700703 AWKLGPACDLVIBD-WLGHQHAYSA-N 510.681 4.675 0 50 KJAA CCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1 19862621 PTPNCCWOTBBVJR-UHFFFAOYSA-N 520.586 4.620 0 50 KJAA in-vitro COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 253406738 JEGHBRCNRCSQNW-BVRIVJPRSA-N 684.790 4.681 0 50 KJAA biogenic COc1cc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC 253470899 IAHVEZJAHUEABK-JOCHJYFZSA-N 542.588 4.887 0 50 KJAA Cc1c(C(=O)N(CC[C@H]2CCC(C)(C)CO2)[C@H](C(=O)NC(C)C)c2cnnn2-c2ccccc2)ccc2cncn12 2325839185 LHPCCEFOGLSEPF-NAKRPHOHSA-N 557.699 4.527 0 50 KJAA Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 2867038 FVQWVYWSUCREDH-UHFFFAOYSA-N 529.247 4.545 0 50 KJAA O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl 8684708 LLWHYTJSWHHFHS-NHDPSOOVSA-N 523.376 4.728 0 50 KJAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1 8869821 IJNOUPRQNVGBAN-UHFFFAOYSA-N 532.033 4.553 0 50 KJAA COC(=O)CN1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@H](n2oc(=O)n(-c3ccc(Cl)c(Cl)c3)c2=O)C1(C)C 1231965 AYQQPHQOFXLAPO-SFHVURJKSA-N 576.220 4.598 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8454384 NZZKIHXNXVYFNC-AQIZGWBQSA-N 584.572 4.608 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](c3ccccc3)C2)c1 9382451 ZJUALTYVJHVESE-QHCPKHFHSA-N 504.033 4.642 0 50 KJAA Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 16400833 SRFJCGFVCJSSHA-UHFFFAOYSA-N 512.031 4.718 0 50 KJAA COc1cccc(-n2c(S)nc(=O)c([C@H](c3ccc(OC)c(CN4CCCC4)c3)c3c(O)nc(S)n(-c4cccc(OC)c4)c3=O)c2O)c1 150457493 ISHXYZUZQDWQER-HHHXNRCGSA-N 701.827 4.569 0 50 KJAA Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(I)cc2)Cc2ccccc2)c1 225937272 KSVPEVAPOFUIEN-UHFFFAOYSA-N 534.419 4.738 0 50 KJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(OC)c(OC)cc4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 230009188 USMLGOCMAVDZAG-OYUWMTPXSA-N 518.566 4.552 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@H](CCSC)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 252548817 QMERWRQQLBEGMD-AHKZPQOWSA-N 674.824 4.708 0 50 KJAA C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)C(=O)NCc3ccc(Br)cc3Oc3ccc(Cl)c(Cl)c3)CC2)C1 2325833946 XNLKKXVNWQEIOI-KDURUIRLSA-N 640.406 4.813 0 50 KJAA Cc1cc(C)n(-c2ccc(C(=O)N3CCCCN(C(=O)CCCn4cncn4)CCOc4cccc(c4)-c4nccn4CCC3)cc2)n1 2356135571 KPVVXBJOEDDXGV-UHFFFAOYSA-N 649.800 4.958 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CC[C@]2(O)CCCC[C@H]2C1 253414273 WYOAMRMYPCSTIP-NTRMQZECSA-N 635.802 4.843 0 50 KJAA biogenic CCc1nnc(N(Cc2ccc(Cl)cc2)Cc2cnn(C)c2)n1Cc1ccnc(OCC(F)(F)F)c1 1875333363 PVBAFZODKFRYMR-UHFFFAOYSA-N 519.959 4.819 0 50 KJAA O=C(COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F)NCCc1cccc(Cl)c1Cl 1875346365 BFYWVFZOTFUXNR-SSKFGXFMSA-N 539.406 4.947 0 50 KJAA COC(=O)C1(n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CCN(C(=O)c2ccc(C)c(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)CC1 2325846457 HOYMOZRHFSAFMP-DNQXCXABSA-N 622.509 4.820 0 50 KJAA Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 19862646 JOOXLOJCABQBSG-UHFFFAOYSA-N 524.691 4.824 0 50 KJAA investigational CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 150439516 JMQYJQKVMQVBRJ-CMISJSSVSA-N 666.537 4.991 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 252522988 BOYPMCVOEHOKMU-POWPBBJOSA-N 666.816 4.769 0 50 KJAA COc1ccccc1-c1ccc(C(=O)N2CCN(c3ccccc3C)CC2)c(N2CCC(N3CCC[C@H](CO)C3)CC2)n1 299767026 AVARQUAUCMTZGZ-MHZLTWQESA-N 583.777 4.701 0 50 KJAA CCN1CC(=O)N[C@H]2CN(C(=O)c3cccn4cc(C)nc34)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952856316 XXMLLLFLQDUXRP-CONSDPRKSA-N 625.726 4.614 0 50 KJAA Cc1ncnc(C)c1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772818109 MFWRTEUXHRQAGO-UIOOFZCWSA-N 702.907 4.980 0 50 KJAA CCOC(=O)CCNC(=O)[C@@H](N(C(=O)CC1(c2ccccc2)CCCC1)[C@H]1C[C@H](Cn2ccnn2)C1)[C@]1(C)CCN1C(=O)OC(C)(C)C 2325850769 HKQKZVQKWXYIBQ-NYPNTBSBSA-N 664.848 4.625 0 50 KJAA O=C(/C=C/c1cccc(F)c1)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20453321 BCWDSDONRQNKQC-MYLCPLCOSA-N 528.672 4.869 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1 59616929 PAUHADHHUJYQNK-UHFFFAOYSA-N 551.596 4.581 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCc3nc4ccccc4n3C)c(=O)cc1[C@H](NC(C)=O)CC2 252571721 YLHQRGROUONBFO-SHQCIBLASA-N 659.809 4.600 0 50 KJAA COc1ccc(CCNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1OC 947879 XIBIPCYMTCLNTP-UHFFFAOYSA-N 535.691 4.794 0 50 KJAA C[C@@H](O[P@](=O)(O)OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2569588 HOFDVXHILSPFNS-OSPHWJPCSA-N 511.467 4.701 0 50 KJAA CCOC(=O)C1=C(CSC2=N/C(=C/c3ccc(OC)cc3)C(=O)N2C2CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 2732381 UCQQEXFACSZCPH-CVMWMZFYSA-N 560.676 4.734 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2[C@H]1c1ccc(C)cc1 2918796 PZBALGMUXYMVGN-CMISJSSVSA-N 556.640 4.543 0 50 KJAA Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)cc1Br 239046696 FXFIRZYOZWVQGV-BBFADDJISA-N 519.439 4.669 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1cc(OC)c(O)c(OC)c1 888089089 HFDBRSLSFRKVQZ-QQENZEKBSA-N 600.020 4.931 0 50 KJAA CC(C)(c1cn(-c2ccc(Br)cc2Cl)nn1)N1CCN(C(=O)[C@H]2CCN(c3ccccc3Br)C2=O)CC1 2325832104 YZNIHEUCLSQLHB-GOSISDBHSA-N 650.803 4.878 0 50 KJAA CCc1nc(C(=O)N2CC[C@H](c3cn([C@H]4CCCN(c5ccc(OC)cc5)C4=O)nn3)C2)nn1-c1c(Cl)cccc1Cl 2325836247 HHVMFFWVGBIJDB-UUOWRZLLSA-N 609.518 4.734 0 50 KJAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c(OC)c1 1297024 DSZPLJQDXONVGY-UHFFFAOYSA-N 526.416 4.840 0 50 KJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CC[C@H](C)C2 2109012 UBMMPWIYJFDHNY-LBPRGKRZSA-N 507.037 4.668 0 50 KJAA aggregator CCOC(=O)[C@H](Cc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 8672741 YHKZOHRPIVLBFT-ZWBQBCQRSA-N 587.632 4.867 0 50 KJAA aggregator Cc1ccc2nc(-c3cccs3)c(CN(CCCN3CCCC3=O)C(=O)c3cc(C)nn3C)cc2c1 12452377 RSPBQYSWSXNVRC-UHFFFAOYSA-N 501.656 4.969 0 50 KJAA COc1ccc(OC)c(CC(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)c1 15067129 DKNJZHIJFXHBBX-UHFFFAOYSA-N 520.630 4.926 0 50 KJAA O=C(c1cncs1)N(CCC1=CCCCC1)Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3 19953405 ZCBWMISHOPKOOY-UHFFFAOYSA-N 506.628 4.790 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 101129292 VEMOZFZCGWIQSE-KEPJHFNWSA-N 592.714 4.547 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150645791 FXBPRGXWSWCPGR-JEBSQDRDSA-N 678.767 4.984 0 50 KJAA Cc1noc(C)c1CC(=O)N1CCCCN(S(=O)(=O)Cc2ccccc2)CCCOc2cccc(c2)-c2nccn2CC1 2356134216 DWDISRKSUPNIPH-UHFFFAOYSA-N 605.761 4.621 0 50 KJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1OC 836967 KLPAPBURVHERON-INIZCTEOSA-N 541.682 4.879 0 50 KJAA COc1cc(C(=O)NCCCOc2cccc(CN3CCN(c4cccc(C)c4C)CC3)c2)cc(OC)c1OC 102192247 CVNJZZSMPMCJGT-UHFFFAOYSA-N 547.696 4.850 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 263585719 LOVOCVGYZTZDMK-IEWVHIKDSA-N 654.768 4.842 0 50 KJAA biogenic CC(C)C[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772818076 YNTOABUCLUVAPZ-GSDHBNRESA-N 681.929 4.633 0 50 KJAA COc1ccc(CN(C(=O)[C@@H]2C[C@@H]2C(=O)Nc2ccc(F)cc2F)c2ccc3c(c2)OCO3)c(OC)c1 1775965126 FPPMILVPTIYKFM-VQTJNVASSA-N 510.493 4.519 0 50 KJAA Cc1ccc(Cl)cc1N1C[C@H](C(=O)N(C)CCN(C)Cc2cn([C@H](C)c3ccc(F)c(Br)c3)nn2)CC1=O 2325835713 SABJVQTZBIBYNI-UYAOXDASSA-N 605.940 4.694 0 50 KJAA Cc1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c(=O)n(-c2ccccc2)n1C 708726 XHPCBNTZWHRVDF-UHFFFAOYSA-N 549.660 4.751 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 1118398 VPIOPWQQXOMZST-UHFFFAOYSA-N 590.045 4.897 0 50 KJAA CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 2840992 UYQVXFMAMXMMIR-OAQYLSRUSA-N 502.040 4.818 0 50 KJAA CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(OC)c(Br)c1 2921170 MSKPWHNTPNMLMW-UHFFFAOYSA-N 560.441 4.968 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2992522 NZFGUEJJLZNQLN-BQKWAYIGSA-N 519.022 4.614 0 50 KJAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O 11881056 RAHCYOLVFHYGQP-UHFFFAOYSA-N 529.603 4.576 0 50 KJAA COc1ccccc1N1CCN([C@@H]2CCN(CC(C)C)C[C@@H]2CCC(=O)NCCc2ccccc2Cl)CC1 12099119 YUCBQNPGANCDJS-XTEPFMGCSA-N 541.180 4.956 0 50 KJAA COc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1OC[C@@H]1CCCN(C(=O)c2ccncc2)C1 55053132 UXTCYRNTQQOLKI-XMMPIXPASA-N 535.088 4.997 0 50 KJAA CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCC(=O)N3C3CCCC3)c2C(=O)Nc2ccc(OCC)cc2)C1 59608033 BUFJZDQTYXVFMZ-QFIPXVFZSA-N 568.696 4.786 0 50 KJAA O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@@H]3COc3ccc(C(F)(F)F)cc3)cc21 64858390 SNBVQFYPQBMLQY-HXUWFJFHSA-N 544.551 4.667 0 50 KJAA in-vitro CC(C)(C)Oc1ccc(C[C@H](NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 95910972 SLKZAIKXJIWNHP-SANMLTNESA-N 516.594 4.515 0 50 KJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1 100817289 PYTGJFVFVYKJMA-HSZRJFAPSA-N 521.002 4.747 0 50 KJAA COc1ccc(CN2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC 102664077 TUYREYQZMNZRIK-BJKOFHAPSA-N 558.654 4.760 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OC(C)C)cc2)C[C@H]1C 888090117 CKUMGTNRNQAMNX-QUOLKZGZSA-N 622.074 4.626 0 50 KJAA O=C(CCSCc1nc(O)c2c3c(sc2n1)CCCC3)NCCC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 2325876062 JQGMJDWYJVXTOG-AALNIOGOSA-N 501.718 4.737 0 50 KJAA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1COc1ccc(Br)cc1 651552 AFWFHUKWEKDJRV-UHFFFAOYSA-N 501.402 4.938 0 50 KJAA Cc1nn(C(C)(C)C)c(OC(=O)c2ccccc2I)c1S(=O)(=O)c1ccccc1 1114828 CSVUWSIRIONOIY-UHFFFAOYSA-N 524.380 4.603 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1176263 TVGHHHNQQPFWSY-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1207576 JEYWTGHLWFOGMX-UHFFFAOYSA-N 517.003 4.749 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1 2918750 WSLKPSNDVJDQGN-CVXGXVHTSA-N 554.668 4.776 0 50 KJAA COc1cc(CN(Cc2cccnc2)C(=O)c2cccc(Cn3nc(C)cc3C)c2)ccc1O[C@@H]1CCOC1 12163353 YUCRUXJVELJIMN-MUUNZHRXSA-N 526.637 4.962 0 50 KJAA COCc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1CCc1cccc(Cl)c1 14986223 LWFNITXCCHUXFR-HHHXNRCGSA-N 534.100 4.515 0 50 KJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1ccc(OC)c(O)c1 102705645 REGJOYWVMYYRRW-OFNKIYASSA-N 534.012 4.748 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 150653516 IVSUYSUTUZELBO-MHZLTWQESA-N 656.784 4.627 0 50 KJAA biogenic COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586063 PLSFLPXBIJOHMP-HSZRJFAPSA-N 545.588 4.876 0 50 KJAA biogenic O=C(N[C@H](c1ccccc1)[C@@H]1C[C@@H]1c1cccc(Br)c1)C(=O)N1CCN(C(=O)c2cccc(OC(F)F)c2)CC1 2325843406 DSIZALUFDYSNAD-TWJOJJKGSA-N 612.471 4.996 0 50 KJAA Cc1nc(O)n(Cc2ccccc2)c(=O)c1CC(=O)N1CCCC[C@@H]1c1cn([C@H](C)c2ccc(Br)cc2F)nn1 2325843485 GSSCSPDLXWSDJM-NIYFSFCBSA-N 609.500 4.704 0 50 KJAA O=C(N[C@H]1CCCN(Cc2cn([C@@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C1)c1ccc(=O)n(-c2cccc(Cl)c2)c1 2325844685 NYBRIXLMVGPZCC-RBJSKKJNSA-N 664.992 4.607 0 50 KJAA COC(=O)[C@@]1(c2cccc(Br)c2)CCN(C(=O)C[C@H](NS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)C1 2325847644 MVFQHJWIHZGNDV-IGKIAQTJSA-N 605.938 4.856 0 50 KJAA O=S(=O)(c1cccc2nsnc12)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14879271 TXMDJDDGSTZGCH-NRFANRHFSA-N 515.682 4.744 0 50 KJAA O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(OC(=O)c2cccs2)cc1 101144499 KYNZUNHTNUUTJZ-WBYKHBECSA-N 561.015 4.668 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc(NC(C)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653003 DHTUKVIGVQMSBN-XCZPVHLTSA-N 648.782 4.994 0 50 KJAA biogenic COc1ccc2cc1OCCCCN(C(=O)[C@H](Cc1ccccc1)n1cnnn1)CCc1c([nH]c3ccccc13)C2 1857701537 NCJTUSGIUYOSCK-LJAQVGFWSA-N 550.663 4.782 0 50 KJAA COc1c(C)cnc(Cn2cc(C(C)(C)N3CCN(C(=O)c4nnn(-c5ccc(Cl)cc5F)c4C(C)(C)C)CC3)nn2)c1C 2325830479 JYSQOBLNPBENCG-UHFFFAOYSA-N 624.165 4.711 0 50 KJAA COc1ccc(Br)c2[nH]c(C(=O)O[C@H](C(=O)N[C@H]3CCOc4ccccc43)C(C)C)cc12 2325861645 WHWBNCYTEQWXHH-JTSKRJEESA-N 501.377 4.760 0 50 KJAA CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 8628344 JJMKRUDSFYIVFM-AREMUKBSSA-N 504.558 4.640 0 50 KJAA COc1cc(OC)cc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)c1 12164764 PRJXNVRMRNEOBV-UHFFFAOYSA-N 506.603 4.997 0 50 KJAA COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F 43208634 CGBJSGAELGCMKE-UHFFFAOYSA-N 505.506 4.841 0 50 KJAA investigational O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc(OCc2ccccc2)cc1 239309064 HFALMJXTOYRLED-NPTXDTCSSA-N 533.580 4.863 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(OC)c(O)c1 888089397 ZWKLTOGVLLXURV-FZNVANLSSA-N 569.994 4.923 0 50 KJAA CN(C)CCOc1ccccc1N1CCN(C[C@@H](O)c2ccc(-c3ccc(Br)cc3)cc2)CC1 1875351745 HBCPAJUSNMKNJL-HHHXNRCGSA-N 524.503 4.912 0 50 KJAA COc1ccc(S(=O)(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)cc1 11979876 VXPDCPKWOXEYKW-OAQYLSRUSA-N 509.624 4.669 0 50 KJAA CCOc1ccc(C[C@@]2(CCc3ccncc3)C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 16293477 APTFRUOFPNBYBD-SANMLTNESA-N 522.399 4.688 0 50 KJAA CCCCCC[C@H](C)C/C(C)=C\[C@@H](/C=C(C)/C=C/[C@@H](O)C(C)(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1)CO 169317042 HEECQDWUNPZALD-SAEVAPTOSA-N 606.797 4.582 0 50 KJAA CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C=C[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3OCC)C(=O)[C@H]12 245232589 YHXQNOBAAZOIFD-YJEXGGNUSA-N 562.622 4.533 0 50 KJAA COc1ccc(CCNC(=O)[C@@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC 252536462 IQOWJDCCYLFZIM-XTEPFMGCSA-N 679.836 4.773 0 50 KJAA Cn1c(=O)nc(O)c2c(C(=O)N[C@H](c3cccc(Cl)c3)[C@H]3C[C@H]3c3ccccc3)cc(C3CC3)nc21 1875346601 IOVYYQATSMATMB-MZLICYQSSA-N 500.986 4.840 0 50 KJAA COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)C(C)C)cc1 1057770 ACPYECZAEVZNIN-HXUWFJFHSA-N 517.449 4.688 0 50 KJAA Nc1ccc2nc(SCC(=O)Nc3ccc4nc(SCC(=O)NC5CC5)sc4c3)sc2c1 2919148 OLKHVSRHTNLVJZ-UHFFFAOYSA-N 501.684 4.590 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1CCCc1ccccc1 14746533 GNZDPLFQTSWCNM-AUSIDOKSSA-N 522.646 4.535 0 50 KJAA COc1ccc([C@@H](c2c(O)n(-c3ccccc3)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(-c3ccccc3)c2=O)cc1CN1CCOCC1 150406565 ZFFZVNSBKQTWPA-HHHXNRCGSA-N 685.828 4.557 0 50 KJAA COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)c(OC)c1 263585709 LOBPZZAJJDIIDS-KRWDZBQOSA-N 504.491 4.641 0 50 KJAA biogenic COc1ncc(N(C(=O)c2cc(Cl)c(F)cc2N)[C@H](C(=O)NC2(C)CC2)[C@@H]2C[C@H]2C2CC2)cc1C 2325822998 AUDRCGLYZNWQFQ-JKSBSHDWSA-N 501.002 4.504 0 50 KJAA CN(Cc1ccoc1)Cc1cc(-c2cnccn2)ccc1OCC(=O)NCC1C2CC3CC(C2)CC1C3 12167288 SUFLOBSDQBVUOG-UHFFFAOYSA-N 500.643 4.936 0 50 KJAA O=C(Nc1nc(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1F)c1ccccc1 245256074 NISAZOWHBNOMAT-NDQSGYKOSA-N 677.641 4.840 0 50 KJAA CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CCN3CC=C[C@@](CC)([C@@H]34)[C@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2 248015164 GBABOYUKABKIAF-CLNTZKKZSA-N 778.947 4.754 0 50 KJAA CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(C)(C)C[C@@H]3C 257355092 LPVYZZMUDCZDQO-ADFCLEHBSA-N 711.926 4.971 0 50 KJAA in-vitro C[C@@H](CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525689 WSTKGNAYSQFSDX-WKZHGVTOSA-N 622.847 4.904 0 50 KJAA O=C(c1cc(-n2cccc2)cc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 1875328409 QLAAPCZSMMKEDE-UHFFFAOYSA-N 532.371 4.950 0 50 KJAA O=C(NC[C@@H]1CN2CCN1CC2)c1cc(/C=C/c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12 2325855575 GQBMZUOUXNZHFF-KOXUSJRISA-N 545.403 4.916 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)Nc4ccc(Br)c(Cl)c4)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 150349138 XFPRTSHBZOALEM-GVZDMDPYSA-N 682.980 4.850 0 50 KJAA COc1cccc(Cn2c(SCC(=O)NC3CCCCC3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225541009 CZZNDNYGXFLQMN-UHFFFAOYSA-N 502.640 4.990 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(F)c(Cl)c2)C[C@@H]1C 888090867 YBJYZDRAOFUUGD-NKMASRCJSA-N 616.429 4.631 0 50 KJAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)Cc1c[nH]c3ccccc13)CCCNC2=O 1704324079 WRLRZTMHASTBJG-UHFFFAOYSA-N 572.637 4.709 0 50 KJAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@H](CCn3cc(-c4cc(Cl)cc(Cl)c4)nn3)CC2)cc1C 2325836844 WZQWVWUGBWAREL-MCPPRULHSA-N 620.603 4.712 0 50 KJAA Cc1c(-n2c(SCC(=O)N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 2325843295 AMUBEYHVPTXZGU-HXUWFJFHSA-N 638.194 4.945 0 50 KJAA Cc1cc(C)cc(N2CC[C@@H](C(=O)N3CCC(C(=O)NCc4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)CC3)C2=O)c1 2325846634 LRPGDRRDPKTZSA-NRFANRHFSA-N 603.938 4.752 0 50 KJAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3N2)c1 1056985 IZGLRYGUYUDGHX-CTNGQTDRSA-N 526.519 4.602 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(COc4ccc(F)cc4Cl)o3)c(=O)n2[C@H]1c1ccccc1 2108826 ONYGZAQTTCRBKK-PNZYDNNZSA-N 553.011 4.763 0 50 KJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 101135337 AEGIKVXVBFROTA-XZWHSSHBSA-N 536.628 4.995 0 50 KJAA CSc1ccc2cc(CN(C[C@@H]3COc4ccccc4O3)C(=O)c3cncs3)c(N3CCOCC3)nc2c1 102269347 UDRGIGCNSFFZQG-OAQYLSRUSA-N 548.690 4.732 0 50 KJAA COc1ccc2ccccc2c1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 106499464 HVYCPJVOCFJSAS-NAKRPHOHSA-N 518.621 4.556 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150644407 YOTMHEZFHHGAEV-SPLCHINYSA-N 699.583 4.957 0 50 KJAA COC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2sc4c(c2C(=O)OC)CC[C@H](C)C4)C3=O)sc2c1CC[C@H](C)C2 150661900 SMSMLBQQSKZXRH-GBESFXJTSA-N 793.873 4.594 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3cccs3)C2)c1 170618178 UZLCHEOXKVUTGB-HXUWFJFHSA-N 510.062 4.703 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3cccc(F)c3)C2)c1 170618202 XLYXWJMUCISNRM-HSZRJFAPSA-N 522.023 4.781 0 50 KJAA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1ccc(-c2ccccc2)cc1 239247982 XUNCLLAZQVCLKF-QWQRAZBHSA-N 503.554 4.951 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252571486 YAPPVSQLPICUCG-NOZRDPDXSA-N 585.767 4.559 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3cccc(O)c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253411669 OXQDEPQKCWKHCX-OUTSHDOLSA-N 575.662 4.644 0 50 KJAA biogenic Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4nc(-c5ccccc5)oc34)CC2)cc1 1775975463 BECMFNBVNFWLMC-UHFFFAOYSA-N 511.607 4.771 0 50 KJAA CCc1c(C)sc2nc(S[C@@H](C(=O)N3CCC[C@H](C(N)=O)C3)C(C)C)n(-c3cccc(C)c3C)c(=O)c12 2325727194 DHKNAFKZCBMIRA-WMZHIEFXSA-N 540.755 4.775 0 50 KJAA C[C@@H]1CN(C(=O)c2cc(CN3CCC[C@@H](n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)C3)on2)CCN1c1nccn2cnnc12 2325835096 DDXJDTHSMVEYHZ-PDDLMNHVSA-N 682.793 4.562 0 50 KJAA C[C@H](c1ccco1)N(C)Cc1cccc(OC2CCN(C(=O)c3cccc(N4CCNC4=O)c3)CC2)c1 12157138 DFKMIISUQRXMAN-OAQYLSRUSA-N 502.615 4.686 0 50 KJAA Cc1ccc2nc(N3CCCC3)c(CN(CCCN3CCCC3=O)C(=O)c3ccc4c(c3)OCO4)cc2c1 39509675 LAQWVKKAFVJXSR-UHFFFAOYSA-N 514.626 4.527 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 100838035 LSWJMEBYEDYYDZ-XXMKCSCWSA-N 579.472 4.829 0 50 KJAA COC(=O)[C@@]1(c2cccc(Cl)c2)CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1 2325848047 YTXHRKHLGXSUMH-LJAQVGFWSA-N 620.530 4.600 0 50 KJAA O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)N2CCc3[nH]nc(C(F)(F)F)c3C2)c1 2325875644 YLPPDGSKQNWNRJ-UHFFFAOYSA-N 507.310 4.571 0 50 KJAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3sc4c(c3c2=O)CCN(C)C4)cc1 1076433 LARMMMKVFFKREQ-UHFFFAOYSA-N 566.705 4.582 0 50 KJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1Cl 1263769 LYGIXQACDQCZQJ-UHFFFAOYSA-N 523.486 4.824 0 50 KJAA COc1ccc(Br)cc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)N=C2SCCC(=O)N21 2508866 JFYIDELXKIDBFX-OAQYLSRUSA-N 501.402 4.851 0 50 KJAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1OC 220132021 GARSZJQXXHRSJJ-IBGZPJMESA-N 504.867 4.662 0 50 KJAA COc1cccc(-n2c(=O)c(C(=O)N3CCC[C@@](O)(c4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)CC3)c(C)n2C)c1 2325831283 CWBYMZWXXIMXCY-MHZLTWQESA-N 605.910 4.548 0 50 KJAA Cc1cc(Br)ccc1-n1cc(CCC2(O)CN(C(=O)c3cc(-c4cc(F)ccc4F)nc4onc(C)c34)C2)nn1 2325835699 RJVZHOGJEFMYDC-UHFFFAOYSA-N 609.431 4.948 0 50 KJAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)cc1 627575 IWOLIVZYVMOSNT-QFIPXVFZSA-N 511.983 4.558 0 50 KJAA COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5ccc(C(=O)OC)cc5)cc4C3=O)cc2)cc1 1208961 IWTWOTOSWLHLHZ-UHFFFAOYSA-N 577.549 4.565 0 50 KJAA CCCc1cc2c(=O)n(NC(=O)c3cnn4c(C(F)F)cc(-c5ccc(F)cc5)nc34)c(C)nc2s1 2787303 QFNJNSAGGIWPSH-UHFFFAOYSA-N 512.517 4.889 0 50 KJAA Cc1c(C(c2cc3c(cc2Br)OCO3)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4020827 CLXJWLAWBUJMQM-UHFFFAOYSA-N 587.474 4.954 0 50 KJAA CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON([C@H](CC(=O)O)c4ccccc4)[C@H]3c3ccccc3)C2=O)cc1 245309094 ATDHMUDZGKYGBE-GYUKIKGESA-N 500.551 4.538 0 50 KJAA COc1ccc(CCNC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC 252536460 IQOWJDCCYLFZIM-IAPPQJPRSA-N 679.836 4.773 0 50 KJAA COc1cccc(NCc2nnc(SCC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)n2C2CCCCC2)c1 1875256017 OHJGQGMDMANVCF-UHFFFAOYSA-N 563.728 4.872 0 50 KJAA COc1cc2c(cc1OC)[C@@H](C1CC1)N(C(=O)C1(n3cc(-c4cc(F)c(F)cc4F)nn3)CN(C(=O)OC(C)(C)C)C1)CC2 2325830006 XPEKKJUJFTWMAG-HHHXNRCGSA-N 613.637 4.862 0 50 KJAA C[C@@H]1CC[C@H](C(=O)N2CCO[C@H](Cc3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)C2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 2325846002 WYWGCVDPHATINR-KRYZHVCMSA-N 616.933 4.849 0 50 KJAA Cc1cc(C)cc(OCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)NS(=O)(=O)Cc2ccc(Br)cc2Cl)c1 2325848969 XXQQYHVQHQCYBJ-RUZDIDTESA-N 605.938 4.698 0 50 KJAA CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 719155 YPPNLSKYXDXQGD-UHFFFAOYSA-N 526.887 4.892 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@@H]1c1cccs1 34736497 ZQGYOLXXJCKPMS-GOOXQAOHSA-N 502.617 4.652 0 50 KJAA O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)CO[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 101131602 YHLULIUXPPJCPL-LSBIRFPWSA-N 566.562 4.877 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOc1ccccc1OC 252527812 DKRUMBWSXBQJNG-BNZLNIKKSA-N 647.769 4.893 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc(C)cs1 263586761 XRBIFDKRLAWFSG-RWVMMXNJSA-N 622.788 4.813 0 50 KJAA biogenic O=C(Nc1cc(Br)ccc1CN1CCN(Cc2ccccc2)CC1)C(=O)N[C@@H]1CCN(c2ccc(F)c(Cl)c2)C1 2325845602 LYSMNSYFGSDWDD-XMMPIXPASA-N 628.974 4.893 0 50 KJAA COc1nnc(-c2ccc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)c2ccccc12 1122338 ILWJNMUUFMBEHU-UHFFFAOYSA-N 511.003 4.596 0 50 KJAA COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)[C@@H](C)c3n[nH]c(=O)c5ccccc35)C4)cc(C)c2c1 102343866 XUJYXXCHLYWCFC-IBGZPJMESA-N 580.641 4.997 0 50 KJAA CC(C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O 150655184 GYSCAQFHASJXRS-BGBFCPIGSA-N 783.963 4.913 0 50 KJAA in-vitro CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 226881055 VIEWMAMBWJAMJJ-ISJGIBHGSA-N 537.410 4.903 0 50 KJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239038862 FCGAJNUNYXGWCN-HJQCKMEQSA-N 514.931 4.962 0 50 KJAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]12 245225694 FELUIYKQARLEKP-DXXZMKCOSA-N 544.576 4.839 0 50 KJAA CCOC(=O)c1sc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)nc1C 253371005 ZJAVRNUVHJASAR-BZJPVZJDSA-N 666.797 5.270 0 50 KJAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2cc(OC)c3c(c2OC)OCO3)c1O 253496471 FKOHXOJKMWWBBP-AWEZNQCLSA-N 593.416 4.561 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(OCC(=O)O)cc1 888089270 RIYDMDFDDOOHGU-TYEMIXFVSA-N 598.004 4.672 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)CCc1c(C)nc3ncnn3c1C)CCc1c([nH]c3ccccc13)C2 1857688953 UXQROTUQMDGLIS-UHFFFAOYSA-N 552.679 4.998 0 50 KJAA C[C@@H]1CN(C(=O)c2c[nH]nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CCc2cc(Br)c(O)cc21 1875350937 FZZLTKFJBFKNRJ-NVXWUHKLSA-N 533.467 4.794 0 50 KJAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CC[C@H](c3cn(-c4ccc(Br)c(Cl)c4)nn3)C2)c1 2325836418 LYSWJXBBLFYFAV-HNNXBMFYSA-N 601.354 4.997 0 50 KJAA Cc1ccc(N2C(=O)c3ccc(-c4nc5ccc(I)cc5c(=O)o4)cc3C2=O)cc1C 706247 UJRQVUMHVVLAFG-UHFFFAOYSA-N 522.298 4.877 0 50 KJAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)c2csc(C)n2)cc1 14881851 IWUPCFAZWUQLHB-UHFFFAOYSA-N 506.628 4.934 0 50 KJAA O=C(Cc1ccc(F)cc1)N1CCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)CC1 14979875 NXKONYIMOUZUHK-UHFFFAOYSA-N 513.594 4.728 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 100524328 BMQWNPFCQMWSQL-DDYRAIOVSA-N 612.727 4.682 0 50 KJAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc(Br)c1O 226873489 YSJOAQTYWZPHOE-QZNHQXDQSA-N 527.346 4.744 0 50 KJAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 247746429 PWMYXGFYMMHRTG-YCAMKHIRSA-N 509.528 4.988 0 50 KJAA COc1cc([C@@H](CC(=O)NCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC 253470961 IXRAXHZVDJKZFT-HXUWFJFHSA-N 507.514 4.502 0 50 KJAA CCc1nnc(N(C)Cc2cc(OC)ccc2Br)n1CCc1ccc(OCC(F)(F)F)nc1 1875333032 VXDMUUPUXABPHC-UHFFFAOYSA-N 528.373 4.827 0 50 KJAA Cc1ccc(F)c(N2CCC[C@H](NC(=O)C(=O)N[C@@H]3C[C@@H](c4ccc(Br)cc4)N(C(=O)OC(C)(C)C)C3)C2)c1 2325832671 NZBZZTDUHCBVEQ-ZDXQCDESSA-N 603.533 4.849 0 50 KJAA CC(=O)N1CSC[C@H]1C(=O)N[C@H]1CC[C@H](NC(=O)c2oc3c(C)ccc(C)c3c2C)c2ccccc21 2325877352 PFBQNYAOEITRIA-VABKMULXSA-N 505.640 4.702 0 50 KJAA CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1173803 YTHRKYMDTCNPJS-UHFFFAOYSA-N 506.502 4.716 0 50 KJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1441975 CONQAKMAAWIHFQ-JOCHJYFZSA-N 521.957 4.834 0 50 KJAA COc1cc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc(OC)c1OC 59819375 OZRHYBCLMNBSDU-XUZZJYLKSA-N 559.589 4.527 0 50 KJAA CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)NC(=O)N[C@@H]1c1ccco1 136198199 NKVBWTSCKYRNKV-AREMUKBSSA-N 527.533 4.532 0 50 KJAA COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1OC 170614239 WRHNDLNUXOKUFC-LJQANCHMSA-N 511.962 4.847 0 50 KJAA COc1cc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1OCC(=O)O 253412649 RQCLPIKMMMSUBI-NRFANRHFSA-N 573.598 4.878 0 50 KJAA biogenic COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccc(C)cc2)cc1Br 1167969 STDXTOUMJVFDFG-UHFFFAOYSA-N 517.445 4.620 0 50 KJAA O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)c1ccc(Br)cc1 1196727 JHCIVIZKXOUCCI-UHFFFAOYSA-N 519.804 4.915 0 50 KJAA COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2Cl)C(C)C)n1C 2841019 RNGOVTFYQCUIQG-NRFANRHFSA-N 502.040 4.643 0 50 KJAA COc1cc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc(OC)c1OC 59819380 OZRHYBCLMNBSDU-ZJSXRUAMSA-N 559.589 4.527 0 50 KJAA CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(C3CN([C@H](C)c4ccnc5ncccc45)C3)C(=O)O[C@@]21C 98052588 FATPJRUUPNLGGR-UNZOGRRASA-N 824.029 4.579 0 50 KJAA in-vitro COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCCC(C)C)c(OC)c4)c(=O)n32)cc1 101128508 YGGJHNNAWWMAHZ-RGFRMHDHSA-N 564.704 4.629 0 50 KJAA Cc1cc(-c2ccc(OCC(=O)NCCc3nc4ccccc4n3C)c(CN3CCOCC3)c2)c2ccccc2n1 101755452 BDKBRKMKWRYTJJ-UHFFFAOYSA-N 549.675 4.667 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1 170618241 BGKIOCNLGPBGBV-QHCPKHFHSA-N 522.023 4.781 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCCCCc3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2 252548596 QFFFMVGCWBIIQG-HHHXNRCGSA-N 656.784 4.627 0 50 KJAA CC(C)c1sccc1N(C(=O)c1ccc(Br)c(O)n1)[C@H](C(=O)NC1CC1)c1cccn1C 2325823340 OICCBWVCBUVSHF-IBGZPJMESA-N 517.449 4.740 0 50 KJAA C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cc(S(=O)(=O)Nc4cccc(Cl)c4)c(Cl)cc3Cl)CC2)C1 2325832927 UPLLEJDHSIMESK-HDICACEKSA-N 601.984 4.710 0 50 KJAA C[C@@H](C(=O)N1CC(n2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)C1)N1C(=O)c2ccc(Br)cc2C1=O 2325835817 VQELBNRTKTYZAU-IBGZPJMESA-N 609.484 4.779 0 50 KJAA O=Cc1ccc(OC(=O)C2CCC(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)CC2)cc1 1110302 NEUGSECSQNPZSK-LFPYEKEISA-N 505.570 4.856 0 50 KJAA COC(=O)C1=C(C)N=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1 1220193 ZVCGPVFUTISBHM-UYAOXDASSA-N 501.402 4.502 0 50 KJAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)NCc1ccc(Cl)cc1 14991034 GHHPQFMHLTWWDO-UHFFFAOYSA-N 528.056 4.814 0 50 KJAA CC1(C)O[C@H]2[C@H](O1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2n1cnc2c(N)ncnc21 101132753 WEESNKCZWANQSJ-IXMKEJRMSA-N 549.631 4.835 0 50 KJAA COc1cc(CN2C(=O)c3cccc(N4CCN(Cc5ccc6ccccc6c5)CC4)c3C2=O)cc(OC)c1OC 105628583 ZTVSJZJRJGHRRB-UHFFFAOYSA-N 551.643 4.984 0 50 KJAA O=C(Nc1ccc(Br)cc1C(=O)NC1CCC(O)CC1)Nc1ccc(Br)cc1C(=O)NC1CCC(O)CC1 170622765 ROECOOZAIZEYGG-UHFFFAOYSA-N 652.384 4.922 0 50 KJAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)C1(C)CCCC1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704336351 MBUHNKMUSHTXRV-HZFUHODCSA-N 690.915 4.524 0 50 KJAA O=C(N[C@H](c1ccccc1)c1cccc(Cl)c1Cl)[C@@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)CCC2 1875347250 SBWNORKWGCPEPD-PMWMKWCKSA-N 509.433 4.963 0 50 KJAA O=C(Nc1ccc(Cl)cn1)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)c1 1875351492 YBQJRUCEXUOADY-UHFFFAOYSA-N 562.995 4.622 0 50 KJAA Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(C(C)(C)c4cn([C@@H](C)c5ccc(C(F)(F)F)cc5)nn4)CC3)c2C)n1 2325830294 FAWYQCBOBFDIAD-QFIPXVFZSA-N 609.701 4.738 0 50 KJAA Cn1cnc2cc(C(=O)Nc3ccc(F)c(N(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)c3)ccc21 2325874238 FKCNJYWEIVBGSF-UHFFFAOYSA-N 564.620 4.549 0 50 KJAA CCOC(=O)C1=C(CSc2nc3ccc(C)cc3[nH]2)NC(=O)N[C@H]1c1cc(OCC)ccc1OCC 1425289 JNYDGMPKXHHFMY-QHCPKHFHSA-N 510.616 4.632 0 50 KJAA COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N2CCOCC2)cc1 13551618 OWFHJOXWLZGVMM-JWGURIENSA-N 500.473 4.604 0 50 KJAA COc1cccc(OC)c1C(=O)N(Cc1ccc(OC2Cc3ccccc3C2)cc1)[C@H]1CCCCNC1=O 14986534 KXPNYMLESXFGCG-SANMLTNESA-N 514.622 4.561 0 50 KJAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3csc(C(C)C)c3)C[C@H]1NC(=O)CN(C)C2=O 1616118216 OEQYFOBJPLSFAO-FTJBHMTQSA-N 561.704 4.974 0 50 KJAA O=C(NCc1ccccc1-n1cc(COc2cc(Br)ccc2C(=O)O)nn1)c1cccc(Cl)c1 1875326565 MAVBFKNHGIYCSK-UHFFFAOYSA-N 541.789 4.890 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N3CCOC[C@H]3c3cccc(Br)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C 2325847180 ARHQEVUKUREDMQ-VWLOTQADSA-N 659.990 4.939 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2cc(C)cc(C)c2)cc1OC 1189385 FKSRSMAALIFCHJ-UHFFFAOYSA-N 533.444 4.917 0 50 KJAA Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CC[C@@H](C)C2 2782328 KUSIGSVEYKLLJV-DGCLKSJQSA-N 518.989 4.722 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(F)cc2)cc1OC 2856763 WIKGWNRWLGZTQX-UHFFFAOYSA-N 513.374 4.984 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 2992476 JOIXYTRDALZLIA-LMSRTUJASA-N 565.047 4.729 0 50 KJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 79166031 AEGIKVXVBFROTA-KYJUHHDHSA-N 536.628 4.995 0 50 KJAA O=C(O)c1cc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc2)cc(C(=O)O)c1 97994428 AQIASBLULSFVFF-UHFFFAOYSA-N 584.493 4.776 0 50 KJAA COc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)NC(=O)[C@H]23)cc1 100175278 GYYOOELLBYMAAF-XCKBAEDBSA-N 541.603 4.976 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 101130435 UVGMXHAOWVBBKJ-XKGHIZKOSA-N 570.667 4.908 0 50 KJAA Nc1nnc2nc(CC(=O)C(c3ccccc3)c3ccccc3)/c(=C/C(=O)C(c3ccccc3)c3ccccc3)n12 102308720 CNJSIGCLQOATNA-SLMZUGIISA-N 537.623 4.551 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCn3cnc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2 150653011 VPKHXKUPCJSCHF-LSYYVWMOSA-N 659.809 4.563 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@@H](CCSC)c3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2 252548821 QMERWRQQLBEGMD-VPUSJEBWSA-N 674.824 4.708 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCC[C@H]3c3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2 263585462 IZLOMUVKSBLTHZ-POWSXZFQSA-N 639.753 4.914 0 50 KJAA biogenic CC(C)C[C@@H]1NC(=O)CCCN(C(=O)C2CCOCC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817545 ORGXXDVRRWONGQ-UIOOFZCWSA-N 680.897 4.686 0 50 KJAA Cc1ccc(Cc2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)cc1Br 1875328379 OSYDGDNOGMVJGR-UHFFFAOYSA-N 594.535 4.616 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4cc(C)cc(C)c4)c3)c(=O)n2[C@H]1c1ccccc1 2108810 JZPYJQONVDCMCM-PKYOQBLNSA-N 554.668 4.613 0 50 KJAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3c(C)nn(-c4ccccc4)c3C)c2=O)=N1 2784639 HVPIPKSUFJFQCN-ABBNRAPFSA-N 551.697 4.738 0 50 KJAA CC1(C)O[C@@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 5945770 WEESNKCZWANQSJ-BQOYKFDPSA-N 549.631 4.835 0 50 KJAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]32)cc1 8454936 LPNBEHPHBADNRB-AYRHNUGRSA-N 621.879 4.782 0 50 KJAA CCOC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 39248969 RJEOTYAVVAKHEY-HOKHCIIBSA-N 502.405 4.796 0 50 KJAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1 59731988 OEJGDHAMNYHJLG-UHFFFAOYSA-N 588.638 4.916 0 50 KJAA O=C(NCCCCCCNC(=O)[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O 97950587 MUHWTPLQIIOTOO-ROJLCIKYSA-N 642.712 4.854 0 50 KJAA O=C(c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 97996148 LBXHWVPBKSKPLX-UHFFFAOYSA-N 633.373 4.703 0 50 KJAA COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253411293 OLHYAHZLKMXUAW-NYFMKLKXSA-N 661.704 4.937 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3n[nH]c(CCc4ccccc4)n3)c(=O)cc1[C@H](NC(C)=O)CC2 409413992 YFOODXPNHMNCNE-AREMUKBSSA-N 640.741 4.597 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(C2CCC2)n1 888089678 WHZHWJXELWSJIY-HFOMZHBHSA-N 618.735 4.714 0 50 KJAA Cc1ccc(N(C)C(C)C)c(C(=O)N2CCN(C(C)(C)c3cn([C@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)CC2)c1 2325835399 KSJVDNYOPNFSSQ-MHZLTWQESA-N 622.612 4.865 0 50 KJAA C[C@](Cc1cccc(Br)c1)(NC(=O)[C@H]1CN(C(=O)c2ccc(Cn3cc(-c4cccc5c4C(=O)NC5=O)nn3)cc2)CCO1)c1ccccc1 2325899783 XKLWJMKPLRQKMR-FOEBFOTMSA-N 733.623 4.755 0 50 KJAA CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 1134481 DVFJHOQQXNZKPI-UHFFFAOYSA-N 513.619 4.737 0 50 KJAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 1187765 MVQWUFHLHPKGPI-MRXNPFEDSA-N 541.682 4.879 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 8455039 KYJFUBDXQUQIHI-JLHDDXNDSA-N 584.694 4.703 0 50 KJAA COc1cc(CN(Cc2cccnc2)C(=O)c2cccc(Cn3nc(C)cc3C)c2)ccc1O[C@H]1CCOC1 12163362 YUCRUXJVELJIMN-NDEPHWFRSA-N 526.637 4.962 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccc(-n4ccnc4)cc3)C[C@H]1NC(=O)CC2 1616095065 YGPDNLBHNJBOFP-IZLXSDGUSA-N 552.631 4.536 0 50 KJAA O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)N1CCC(n2cnc3c2CCCC3)CC1 2325869479 POCJXRXVDPQUIT-LJAQVGFWSA-N 542.705 4.668 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1 16700603 GTMGJZPLWALHJU-YJADQXIJSA-N 507.036 4.694 0 50 KJAA Cc1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccc(C)c(C)c5)nnn4c4ccccc34)CC2)c(C)c1 85572200 CXXDUBCKKUSFCC-UHFFFAOYSA-N 526.666 4.671 0 50 KJAA Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I 95938056 GQJNOOSFYQAIMI-UHFFFAOYSA-N 517.333 4.618 0 50 KJAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(N[C@H](C)Cc3cccnc3)cc12 101741546 FPRMMZGZKPCEPA-HXUWFJFHSA-N 554.651 4.960 0 50 KJAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(Cc3ccc(OC)c(OC)c3)C2)cc1 101996704 VCTAZFCTKXOUEH-RRPNLBNLSA-N 557.691 4.594 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2coc3ccccc3c2=O)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 102382567 XDGVKMJGUSCQCE-HFZDXXHNSA-N 557.613 4.778 0 50 KJAA CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C 253476139 BMQGVNUXMIRLCK-UVUWXIAQSA-N 835.944 4.568 0 50 KJAA biogenic COc1ccc([C@@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1772493095 CWWWKEIQSUOPBA-ALLXCEFQSA-N 775.921 4.837 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(Cc1ccccc1)CC(=O)N[C@H]2C(C)C 2356136412 TVANNOAFFDUJNP-LQCMOVKCSA-N 614.772 4.601 0 50 KJAA CCCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C(=O)OCC)CCCC2)C(Cl)(Cl)Cl 2682882 KTWFDGRPDWAIKT-INIZCTEOSA-N 500.901 4.703 0 50 KJAA CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c(Cl)cc1Cl 2782064 UOHTYFORHJLAFU-UHFFFAOYSA-N 525.285 4.509 0 50 KJAA COc1ccc(OC)c(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@@H]2CCCO2)c1 39420971 BHWIPDKELGPCID-DEOSSOPVSA-N 505.615 4.682 0 50 KJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)[C@H]2C(=O)N1Cc1ccccc1 245311116 MMARDNUAGBVHGL-OZNIXHKMSA-N 540.597 4.501 0 50 KJAA CCNc1nc(C)c(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@H]3C2)s1 952861431 ACCRUMYRLIWGCF-XZOQPEGZSA-N 550.681 4.547 0 50 KJAA CC(C)(C)C(=O)/C=c1/s/c(=C\c2c(F)ccc(Br)c2F)c(=O)n1CC(=O)N1CCC(Cc2ccccc2)CC1 2325834767 UEWNZKOVPWVQNX-VTRIOTMOSA-N 617.556 4.656 0 50 KJAA Cc1ccc(C(=O)N[C@@H](C(=O)NC23CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)(CC2)C3)C(C)C)cc1 2325836391 LOCWKTZPKSKRCZ-CGRGFOQSSA-N 601.496 4.859 0 50 KJAA COC(=O)[C@@H](Cc1ccccc1Br)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl 2325847361 GJBYSBLJWBEFFN-PKTZIBPZSA-N 626.356 4.772 0 50 KJAA O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1 101357511 AYUKBZSHVPTERM-WUFINQPMSA-N 607.729 4.881 0 50 KJAA O=C(Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)c(C(=O)O)c2)C3=O)cc1)c1ccc2c(c1)C(=O)N(c1ccc(O)c(C(=O)O)c1)C2=O 150363351 VKSXDKYKNKTHSJ-UHFFFAOYSA-N 728.578 4.534 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)CC(C)C)C1(C)C 150392887 VZMJYJGSFHMZOW-UHFFFAOYSA-N 663.792 4.658 0 50 KJAA CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 229596204 XLOFIBURHKEVSM-CHQNGUEUSA-N 587.786 4.681 0 50 KJAA biogenic O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1ccc(-c2ccccc2)cc1 239247983 XUNCLLAZQVCLKF-XSAAJHIVSA-N 503.554 4.951 0 50 KJAA COc1ccc(C(=O)[C@H](OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c2ccccc2)cc1 245310385 IQTUJENRIHBFLN-YEONGNJVSA-N 507.542 4.788 0 50 KJAA CC[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@@H](CC=C(C)C[C@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O1)[C@]34O)O2 306147236 VOZIAWLUULBIPN-SLBCNGCWSA-N 542.713 4.924 0 50 KJAA biogenic Cc1c(C(=O)N(CC[C@@H]2CCC(C)(C)CO2)[C@H](C(=O)NC(C)C)c2cnnn2-c2ccccc2)ccc2cncn12 2325839184 LHPCCEFOGLSEPF-LSYYVWMOSA-N 557.699 4.527 0 50 KJAA Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(NC(=O)c2ccccc2Br)cc1 624603 XDHWYHUGDOCJPC-UHFFFAOYSA-N 591.535 4.938 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2914822 KNEBRAAANXAZSL-LWUPDDLQSA-N 519.022 4.614 0 50 KJAA O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 245240243 OCIIPZZPFIZDPZ-YTEUAAESSA-N 503.583 4.999 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C)c(C)s1 253369749 HTZCLRPIRUEEKE-YUNAKYFYSA-N 608.761 5.402 0 50 KJAA CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 1111408 IRPQRQVSHDZHDH-UHFFFAOYSA-N 536.883 4.992 0 50 KJAA CCCCCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254347428 IQUSGTPFAJZVHP-IFUKRULASA-N 524.055 4.568 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(CC(C)C)n1 888090364 VCRBQHVRKAKVTK-GMXDNTTCSA-N 620.751 4.645 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3csc(-c4ccccc4)n3)C[C@@H]21 1875241379 CAQKLQQMEDUFLN-FCHUYYIVSA-N 541.629 4.987 0 50 KJAA Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCC[C@](O)(c2cn([C@@H](C)c3ccc(F)c(Br)c3)nn2)CC1 2325832931 UTVKOLYCHYAHIX-AFJIDDCJSA-N 612.548 4.829 0 50 KJAA Cc1cc(Br)ccc1-n1cc(C2(O)CN(C(=O)Cc3ccc4oc5ccccc5c4c3)C2)nn1 2325874658 WCHHRMLCHGUOJY-UHFFFAOYSA-N 517.383 4.510 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(COc4ccc(F)cc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1 2108838 ONYGZAQTTCRBKK-CBYYHRJHSA-N 553.011 4.763 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(Cl)c2)c2ccc(C)cc2)cc1OC 8426391 FVXFAXUMZOBBNF-UHFFFAOYSA-N 549.114 4.911 0 50 KJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@@H](C)CC(C)(C)OC)cc12 14731564 KKUKJVGZGHOBCV-IBGZPJMESA-N 510.635 4.656 0 50 KJAA C[C@H](NC(=S)Nc1cnn(Cn2cc(NC(=S)N[C@H](C)c3ccccc3)cn2)c1)c1ccccc1 20608372 SGLCZQYUXWMNKN-KDURUIRLSA-N 504.689 4.681 0 50 KJAA COc1ccc(C(=O)N2C[C@H](C)N(Cc3ccccc3)[C@@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 2325834185 DHASITSXUKDMPV-SDHOMARFSA-N 611.208 4.983 0 50 KJAA CCC[C@@H]1CN(C(=O)c2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2C)CCN1Cc1ccccc1 2325848619 LLOFOAHJEABZLS-MUUNZHRXSA-N 601.773 4.720 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 2992577 GZQVBTXVZMUGCA-RISWYLRJSA-N 565.047 4.729 0 50 KJAA O=C1CCCN1CCCN(Cc1cc2ccc(Cl)cc2nc1N1CCCCCC1)C(=O)[C@H]1CCCO1 12217789 GDWIUMBNEZXCAY-RUZDIDTESA-N 513.082 4.789 0 50 KJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc5c(cc4[C@H](C)O)OCO5)c3N2)cc1OC 97969697 UNQLKEWKYSJNIF-KFVPTDEHSA-N 534.491 4.595 0 50 KJAA Cc1cc(-c2ccc(OCC(=O)N(C)[C@@H](C)c3c(C)nn(C)c3C)c(CN3CCOCC3)c2)c2ccccc2n1 101766203 DZXAKEHVOYJBCQ-QHCPKHFHSA-N 541.696 4.991 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(NC(C)=O)cc3)cnc2n1C[C@H]1CCCO1 102384903 VZCAEXPFVBOLDH-XMMPIXPASA-N 541.608 4.825 0 50 KJAA N=c1n(-c2ccccc2)c(O)c(C(c2ccncc2)c2c(O)n(-c3ccccc3)c(=N)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1 150506434 UXPOVQAZSVXJQW-UHFFFAOYSA-N 647.695 4.515 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 170618204 RTTGGTZVSSYQSH-XMMPIXPASA-N 534.059 4.650 0 50 KJAA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 263586531 VIIPFGHGPAOFIA-SMCANUKXSA-N 670.807 4.535 0 50 KJAA biogenic O=S(=O)(NC[C@@H](CCO)c1ccccc1)c1ccc(C(F)(F)F)nc1N[C@@H]1C[C@H]1c1c(F)cccc1F 1875350376 KEUCLPPSXAIVBE-MBOZVWFJSA-N 541.542 4.791 0 50 KJAA COc1cccc(NC(=O)[C@@H](c2ncc(C)n2C)N(C[C@@H]2CC[C@H]2OC)C(=O)c2ccnc(-c3ccc(F)cc3)n2)c1 2325839298 OWBPGJRYSSULIH-GCCWUPBUSA-N 572.641 4.580 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 647072 NFJYYQFAOLYOKM-QZTJIDSGSA-N 511.346 4.586 0 50 KJAA CCCC(=O)N[C@H](NC(=S)Nc1sc2c(c1C(=O)OCC)CCCC2)C(Cl)(Cl)Cl 2682881 KTWFDGRPDWAIKT-MRXNPFEDSA-N 500.901 4.703 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 11784535 STDVKTLKAMIRKE-NRFANRHFSA-N 537.560 4.719 0 50 KJAA CC(=O)c1ccc(N2CCN(c3nc(-c4cc(C)cs4)ccc3C(=O)N(C)C3CCN(C)CC3)CC2)cc1 12099232 INEHYWYFJYSJSA-UHFFFAOYSA-N 531.726 4.814 0 50 KJAA CCOc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2OCC)cc(N2C(=O)CCC2=O)c1 13154270 UTAOPIJPJFXBNL-UHFFFAOYSA-N 501.539 4.642 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccccc2)cc1OC 15685257 HERQVUBMTUZTTO-UHFFFAOYSA-N 508.518 4.552 0 50 KJAA O=C(NC[C@@H]1CCCO1)[C@H](Sc1nnc(S[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1)c1ccccc1 226131301 CFAOHVPTCDLBFA-UEQSERJNSA-N 584.789 4.795 0 50 KJAA O=C(Nc1nc(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1F)c1ccccc1 245256073 NISAZOWHBNOMAT-GZJKXRRHSA-N 677.641 4.840 0 50 KJAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)CC13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)CCCNC2=O 1704323205 BHZPREFXNTZKDA-VMNGFBFRSA-N 607.723 4.707 0 50 KJAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1)N1CCC(c2ccccc2)CC1 11913429 BBAHMJVPILMUDO-UHFFFAOYSA-N 508.622 4.500 0 50 KJAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2ccc(I)cc2)C(Cl)(Cl)Cl)c1 100683912 MTEZCHKXANJRMA-INIZCTEOSA-N 588.682 4.721 0 50 KJAA CCCCCC[C@H](C)C/C(C)=C\[C@H](/C=C(C)/C=C/[C@@H](O)C(C)(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1)CO 169317044 HEECQDWUNPZALD-WUPIUOCPSA-N 606.797 4.582 0 50 KJAA CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 231430012 IVIZDQPOVZWQAT-UHFFFAOYSA-N 515.473 4.944 0 50 KJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245309081 APWLYEYWBQTTAV-CWTOASCOSA-N 528.008 4.541 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)c(=O)cc1[C@H](NC(C)=O)CC2 252536257 HZUPEIUMCOSIEE-UZTOHYMASA-N 598.700 4.504 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2 252536366 IGXOBAWLEYMVMI-WNCULLNHSA-N 645.782 4.589 0 50 KJAA COC(=O)C[C@H](c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089478 GCOCUPCJLPCSGB-LJQANCHMSA-N 515.488 4.802 0 50 KJAA CC(C)(C)OC(=O)c1cc(Br)cc(N2CC[C@H](NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)C2=O)c1 2325837778 XDHDBBLDJNBNPD-QFIPXVFZSA-N 618.326 4.947 0 50 KJAA Cc1ccccc1-n1ncc(C(=O)N2CC(F)(c3cn([C@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)C2)c1C(C)C 2325847845 SUEUJXXZLJNKGU-DEOSSOPVSA-N 606.500 4.957 0 50 KJAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl 3051676 JMKUVXSEEQJXIU-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA CN(C)S(=O)(=O)c1cc(NCc2cccc(-c3ccco3)c2)cc(C(=O)Nc2ccc3cn[nH]c3c2)c1 14750602 QZULFFLHLULORI-UHFFFAOYSA-N 515.595 4.938 0 50 KJAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 19892080 JXPMQQGLBBXRMZ-SVBPBHIXSA-N 502.611 4.798 0 50 KJAA COc1ccc(CCc2nc(NC(=O)[C@@H](CCSC)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n[nH]2)cc1OC 888089179 NGOFDYKRKVTNMQ-IXCJQBJRSA-N 746.887 4.956 0 50 KJAA COc1ccc(CCNC(=O)CC[C@@H]2CN(Cc3ccc4ccccc4c3)CC[C@@H]2N(C)C)cc1OC 1565512485 CZBGFRACWRVIQP-IZLXSDGUSA-N 503.687 4.748 0 50 KJAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(C)(=O)=O 1148244 MFNPNPVUQLEQNS-GOSISDBHSA-N 500.020 4.544 0 50 KJAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc3ccccc3c2)s1)c1ccc(Br)cc1 1194984 OBJWPBDHIQKTCO-UHFFFAOYSA-N 502.415 4.723 0 50 KJAA COc1ccc(/C=C(\NC(=O)c2ccc(OCC(C)C)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 12401481 WFFHONYMOIKOCY-IMRQLAEWSA-N 512.610 4.736 0 50 KJAA Cc1cccc(-n2c3c(c(=O)[nH]c2=S)[C@@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(=O)N3)c1 16448646 ILBWZHAMVNMQBX-DEOSSOPVSA-N 516.545 4.641 0 50 KJAA CC1(C)[C@H]2CC[C@]1(C)CN(C[C@H](O)COc1ccc(OC[C@@H](O)CN3C[C@H]4CC[C@@](C)(C3)C4(C)C)cc1)C2 248337562 QGHVACNSTKVODF-JZORGBIPSA-N 528.778 4.682 0 50 KJAA C[C@H]1CN(C(=O)c2cc(CN3CCC[C@H](n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)C3)on2)CCN1c1nccn2cnnc12 2325835098 DDXJDTHSMVEYHZ-YZNIXAGQSA-N 682.793 4.562 0 50 KJAA O=C1CN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(Cl)cccc2Cl)CCN1Cc1ccc(Br)cc1 2325846115 ZLIJYSDDPZKVKF-DEOSSOPVSA-N 637.383 4.743 0 50 KJAA Cc1cc2oc(C(=O)Nc3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)c(C)c2cc1C 1128348 CMWQBLGYCAEZGI-UHFFFAOYSA-N 511.625 4.755 0 50 KJAA CCc1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 1178991 XVKASNHCZKZWJS-UHFFFAOYSA-N 519.019 4.762 0 50 KJAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(CCc2ccccc2)C1 14538296 ONCHINHEOZTJKM-BFLUCZKCSA-N 517.636 4.866 0 50 KJAA COc1cc(CN(C(=O)c2ccc(N3CCCC3=O)cc2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 101458811 JCFJJSTVUXRISX-VWLOTQADSA-N 576.719 4.520 0 50 KJAA COc1cc(C(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cc(OC)c1OCCCN 1857703852 TVPUTGPEYYDUTM-SANMLTNESA-N 539.717 4.534 0 50 KJAA CSCC[C@@H](C(=O)N[C@H](Cc1cccc(Br)c1)CC1CC1)N1C(=O)c2ccccc2C1=O 2325876028 ISKRIFDNBCAHBP-UGKGYDQZSA-N 515.473 4.694 0 50 KJAA Cc1cc(C)[nH]c(=NCc2cccc(C(=O)Nc3cc(S(=O)(=O)Nc4cccc(Cl)c4)ccc3O)c2)n1 2325879064 GLGVKAXBIOYQHE-UHFFFAOYSA-N 538.029 4.540 0 50 KJAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 19798758 WFGLISFSCNUGHY-UHFFFAOYSA-N 511.957 4.503 0 50 KJAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCc3nc(-c4ccccn4)no3)ccc2c1 1857526810 ZLBFYXLUSVIEOB-UHFFFAOYSA-N 536.544 4.870 0 50 KJAA COc1ccccc1[C@H]1[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCC(=O)N1c1ccc(C)cc1 2325714038 VCOMVLXSLSMWTB-GIGWZHCTSA-N 600.112 4.814 0 50 KJAA CC(=O)N1CC[C@H](n2cc([C@H]3CCN(C(=O)c4nn(-c5ccccc5C(F)(F)F)c(C)cc4=O)[C@H](C)C3)nn2)c2ccccc21 2325831444 HQCTVGRURUKLMC-SWGGMNADSA-N 619.648 4.906 0 50 KJAA CCOC(=O)CCNC(=O)[C@H](N(C(=O)CC1(c2ccccc2)CCCC1)[C@H]1C[C@H](Cn2ccnn2)C1)[C@@]1(C)CCN1C(=O)OC(C)(C)C 2325850768 HKQKZVQKWXYIBQ-IIAKWNJOSA-N 664.848 4.625 0 50 KJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1122794 IYIMSOSWXRSJDC-QFIPXVFZSA-N 521.957 4.834 0 50 KJAA Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 2905291 OIQILABLZYBKKB-UHFFFAOYSA-N 526.657 4.802 0 50 KJAA CCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239173820 OSYIGRZIESSSNH-TZIRWMJISA-N 519.439 4.614 0 50 KJAA CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCC(C)C 888088932 XZLUJRROVXXOPZ-ZCYQVOJMSA-N 553.700 4.606 0 50 KJAA CC1(C)CN(C(=O)c2cc(Br)cc(S(N)(=O)=O)c2F)[C@H]1Cn1cc(Cn2c3ccccc3c3ccccc32)nn1 2325831286 CXBXPCXLKYJZFX-VWLOTQADSA-N 625.524 4.534 0 50 KJAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5OC)CC4)c3N2)c1 650820 FIHJKARWBSZRPV-OFNKIYASSA-N 515.536 4.523 0 50 KJAA COc1ccc(CCNC(=O)CC[C@H]2CN(Cc3cccc4ccccc34)CC[C@H]2N2CCOCC2)cc1 20600242 RTCBAZMRHVLAMH-QCENPCRXSA-N 515.698 4.510 0 50 KJAA COC(=O)CC[C@@H]1CN(Cc2c(OC)ccc3ccccc23)CC[C@@H]1N1CCN(c2ccccc2F)CC1 206922681 FVHRMURXTWSHHB-YWEHKCAJSA-N 519.661 4.953 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3nc4c(s3)CCC4)c(=O)cc1[C@@H](NC(C)=O)CC2 253410209 MYRUOMFIRDDWBP-URXFXBBRSA-N 638.812 4.981 0 50 KJAA biogenic O=C(Nc1ccc(-c2n[nH]c(-c3cc(F)cc(C(F)(F)F)c3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328137 ALEIZJDIJJUVER-UHFFFAOYSA-N 573.572 4.779 0 50 KJAA Cc1ccc(C(=O)N2CCN(Cc3ccc(Br)cc3)C(=O)C2)c(-n2cc(CCN3CC[C@@H](C)C(C)(C)C3)nn2)c1 2325845588 LPZWVTMPJCVQKE-HSZRJFAPSA-N 607.597 4.733 0 50 KJAA O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3ccnc(-c4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4)n3)cc1)C2=O 105439554 UTESBYWJGMJSSV-UHFFFAOYSA-N 610.538 4.808 0 50 KJAA COc1ccc(N2C(=O)[C@H]3[C@@H]4C(C(=O)Oc5ccc(Cl)cc5Cl)=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1 244866597 VYTVGGOZMFJTFW-IHBTUXGXSA-N 647.467 4.714 0 50 KJAA O=C1[C@H]2[C@@H](C(=O)N1OCc1ccccc1)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254854636 MAAOITAGYHEUEQ-TYPLIIPOSA-N 544.045 4.578 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC[C@H]3c3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2 263585618 KSTILIBQPCNEMJ-CUBQBAPOSA-N 625.726 4.525 0 50 KJAA biogenic Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)c2csc(=NC3CCCCC3)[nH]2)C1=O 1875318278 MUGHWUGCFBCQHB-SFHVURJKSA-N 505.482 4.614 0 50 KJAA COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)cc(C(C)(C)C)cc4C)CC3)ccc2C)cc1 2325707209 XYEZQDVYGXRLDZ-UHFFFAOYSA-N 613.802 4.865 0 50 KJAA Cc1c(NS(=O)(=O)c2ccc(C(=O)N3CC[C@H](Cc4ccc(Br)cc4)C3)cc2)c(=O)n(-c2ccccc2)n1C 2325845584 LMFKTTBXDSVRMJ-JOCHJYFZSA-N 609.546 4.753 0 50 KJAA Cn1nc(-c2ccccc2)c2cc(C(=O)N3CCCCN[C@H](c4ccccc4)CC(=O)NCCC3)sc21 2356162472 KRYGZIZXSRGRRE-DEOSSOPVSA-N 515.683 4.765 0 50 KJAA O[C@H](CNc1ccc(Br)cc1)COc1ccc(OC[C@H](O)CNc2ccc(Br)cc2)cc1 1203126 BYNZSORSJFQOJH-FGZHOGPDSA-N 566.290 4.915 0 50 KJAA COc1cc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(Cl)c2C)ccc1O[C@H]1CCOC1 11789031 DOEPTKHFWBMSRV-NRFANRHFSA-N 503.020 4.611 0 50 KJAA COc1cccc(OC)c1C(=O)NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 12152240 JQHSRLTWLNBKNA-KRWDZBQOSA-N 522.549 4.504 0 50 KJAA COC(=O)c1sc(NC(=S)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c(C(=O)OC)c1C 59768776 MWSDPGKCKDHHAJ-UHFFFAOYSA-N 577.750 4.686 0 50 KJAA Cc1ccc(C)c(N2CCN(C(=O)COc3ccc(-c4ccc5c(c4)OCO5)cc3CN(C)Cc3nonc3C)CC2)c1 299756075 CICXLUHDRAYXQL-UHFFFAOYSA-N 583.689 4.750 0 50 KJAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)c3ccccc3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772817834 TUCDJGOWWVYUSE-UHFFFAOYSA-N 651.716 4.989 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1cc3nc(C)cc(C(F)(F)F)n3n1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857688901 AVKDVNGCTKEYRC-UHFFFAOYSA-N 620.632 4.721 0 50 KJAA CC[C@@H]1NC(=O)CCCN(C(=O)CCCC(C)C)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857702837 QHJPHSOOZUNCSJ-SANMLTNESA-N 612.743 4.706 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857704995 NUYKKDXXSDLSSI-POURPWNDSA-N 580.685 4.941 0 50 KJAA CCOc1ccc(-n2c(S[C@H](C)C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 2325726183 BZAFHKIUBLLKPL-RBUKOAKNSA-N 531.634 4.914 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(Cc1cccc(F)c1)CC(=O)N[C@H]2C(C)C 2356136599 ASEOQHTZPDTWAB-VGTADKHUSA-N 632.762 4.740 0 50 KJAA COC(=O)C1=C(C)N=C2S[C@@H](Cc3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(OC)cc1 1220196 ZVCGPVFUTISBHM-ICSRJNTNSA-N 501.402 4.502 0 50 KJAA COc1ccc(OC)c2nc(-c3ccc(C)cc3)c(CN(CCN(C)C)C(=O)CCn3ccc(C)n3)cc12 12247352 HLRPALZCEAZBSQ-UHFFFAOYSA-N 515.658 4.713 0 50 KJAA Cc1ccccc1OCc1nnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1C 19831804 ZYFCSDZJBBINOQ-UHFFFAOYSA-N 527.694 4.728 0 50 KJAA CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(COC(C)=O)c(OC(C)=O)ccc3c2=O)cc1 25560098 HKRNPGGRBRZFMC-UHFFFAOYSA-N 508.401 4.769 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCC3(CC(=O)O)CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 253413641 VHMGGBXWFRVYBQ-VWLOTQADSA-N 623.747 4.597 0 50 KJAA biogenic COc1cc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253471456 SXIXGKQRHHNZSA-NRFANRHFSA-N 526.545 4.598 0 50 KJAA Cc1cc(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(Cc2ccc(-c4ccccc4)s2)CCCN3C(=O)CC(C)C)no1 1704317379 HQYSOMJUFIPACM-WNJJXGMVSA-N 605.805 4.972 0 50 KJAA COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 2325706091 LKTOXXCSJZUMFV-UHFFFAOYSA-N 613.802 4.518 0 50 KJAA Cc1cc(C(=O)N2CCC(c3cc(Cn4cc(-c5c(F)cncc5F)nn4)on3)CC2)nn1-c1ccc(Br)cc1 2325836405 LVMWSLLEKREINN-UHFFFAOYSA-N 609.435 4.931 0 50 KJAA O=C(Nc1ccc(I)cc1C(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1Cl 1111382 NWFZCUALZSVTNS-CYBMUJFWSA-N 519.166 4.759 0 50 KJAA CCOC(=O)c1sc(N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 6599509 FACRZCFVUARPBP-HXUWFJFHSA-N 521.850 4.877 0 50 KJAA C[C@@H]1C[C@@H](c2cn(-c3ccc(Br)c(Cl)c3)nn2)CCN1C(=O)c1cnn(-c2ccccc2S(C)(=O)=O)c1 2325830843 RZGLQTNBVPRQNB-SJORKVTESA-N 603.930 4.681 0 50 KJAA COc1ccc(OC)c(N2C[C@@H](C(=O)N3C[C@H](C)N(Cc4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)[C@H](C)C3)CC2=O)c1 2325831236 BYCVDCPKWXFJMM-KSZLIROESA-N 621.953 4.719 0 50 KJAA Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)NC[C@@]2(Cn3cc(-c4cc(F)c(F)cc4F)nn3)CC23CCC3)c(C)c1 2325836676 RSBOZFAOPWIHEE-PDDLMNHVSA-N 601.695 4.818 0 50 KJAA O=C(c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)N1CCO[C@H](c2cn([C@@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325843451 FZZNAHFYSNBYEC-SXOMAYOGSA-N 630.478 4.915 0 50 KJAA COc1cc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc(OC)c1OC 1193785 UUSJOKYTDLYSGY-QGZVFWFLSA-N 527.257 4.779 0 50 KJAA COc1cc(OC)c(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 3661063 XYOSDAOXFUOESJ-DQEYMECFSA-N 510.974 4.924 0 50 KJAA CCCCC(=O)N1c2ccc(OC)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 8435084 WFGBNUYJRRBPAL-UHFFFAOYSA-N 663.792 4.803 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(C(C)(C)C)ccn2c1C(=O)c1ccc(OC)c(OC)c1 8830845 XCHAASNWXPUTEA-UHFFFAOYSA-N 549.711 4.852 0 50 KJAA Cc1ccccc1CSc1nnc(CCNS(=O)(=O)c2ccc(F)c(F)c2)n1-c1ccc(F)cc1 11963797 RGGMGWRWBIEWTO-UHFFFAOYSA-N 518.586 4.806 0 50 KJAA CCOc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccccc3F)[C@H]3OC(=O)c4ccccc43)sc2c1 100721626 ZELWNOUFNSTJBZ-URXFXBBRSA-N 518.522 4.753 0 50 KJAA COc1ccc(CN2C[C@@H](C(=O)NCc3cccc(F)c3)C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C2)cc1OC 102834257 DIEYFUHIJYAMKI-IZZNHLLZSA-N 545.655 4.725 0 50 KJAA COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 209557083 HDOUAPSDPPFIGT-UHFFFAOYSA-N 633.698 4.515 0 50 KJAA CCN(CC)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3OC)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2OC)cc1 253471534 UVLKSPYRDIANSH-GZJKXRRHSA-N 573.690 4.867 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2 263585155 FQMVWPNAIYJAOT-XTEPFMGCSA-N 610.711 4.950 0 50 KJAA biogenic O=C(Cc1cccc2ccccc12)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 1232987 PBQZLYLDOAYDPW-FQEVSTJZSA-N 510.830 4.880 0 50 KJAA C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1 3920670 FVQSSYMRZKLFDR-ZABPBAJSSA-N 614.743 4.859 0 50 KJAA in-man CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1 8396014 CSMISFNNSNRIAU-WLGHQHAYSA-N 504.995 4.712 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCN5CCCC[C@@H]45)c3n2)cc1OC 15276487 XRJBVOWVZSJZLM-XLIONFOSSA-N 518.536 4.854 0 50 KJAA CC/N=C1/C=C/C(=C(/c2ccc(NCC)c(C)c2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)C=C1C 19418970 UZZRJWHLVOAXAU-QHYLGDCSSA-N 516.641 4.699 0 50 KJAA O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 100025325 SVVKRZQAFRVDED-CPWWYQHDSA-N 566.562 4.877 0 50 KJAA in-vitro CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 101128440 HHJGMVDPOFJGQU-OWXSRONMSA-N 540.707 4.826 0 50 KJAA CC(C)N(C(=O)CO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@H]21)c1ccccc1 239882109 DAHHAWNSAVMYJT-NMTWQVPRSA-N 515.647 4.690 0 50 KJAA COc1cc2ccc1CNC(=O)C1(CCN(Cc3ccccn3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772817163 IGSLDQSCEDIIBU-UHFFFAOYSA-N 638.721 4.743 0 50 KJAA CN(C(=O)C1(n2cc(C(C)(C)O)nn2)CCOCC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1875347900 YMTNJKPXEXNYOV-UHFFFAOYSA-N 503.430 4.566 0 50 KJAA CS(=O)(=O)NC(=O)n1cc([C@H](CC(=O)NCCN2CCCC2)c2cccc(Oc3ccccc3)c2)c2ccccc21 2325825244 JLGYPLBLISQJJM-HHHXNRCGSA-N 574.703 4.685 0 50 KJAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 1109553 IKQWRJVTUJXJSF-NYYWCZLTSA-N 510.388 4.665 0 50 KJAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)cc1Br 2796833 CGFGXYZSTQZFKL-UHFFFAOYSA-N 536.806 4.833 0 50 KJAA COC(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c(C(=O)OC)c1C 2859102 OFNJRVFLEDSDAT-UHFFFAOYSA-N 562.542 4.996 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3cccc(OC)c3OC)cnc2n1Cc1ccccc1 102388121 SCGSSISCCMPYDG-DEOSSOPVSA-N 544.608 4.618 0 50 KJAA COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253399196 CROZBFXIENOIOF-QCBOHVIISA-N 691.730 4.945 0 50 KJAA biogenic CCCCCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254347416 IQUSGTPFAJZVHP-BCVNFABHSA-N 524.055 4.568 0 50 KJAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cc5ccccc5[nH]4)C3)[C@@H]2CCCC(=O)N1 1857724878 QQNUZEZTNQSYEP-KECVXHGASA-N 506.691 4.588 0 50 KJAA O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(CCc2ccc(Cl)c(Cl)c2)CC1 2325833008 XTPCASRPTGZFRD-UHFFFAOYSA-N 605.563 4.644 0 50 KJAA Cc1cc(C)n2ncc(C(=O)N(CCC(=O)NCC(C)C)[C@H](C(=O)NC(C)(C)C)c3cn(C4CCCCC4)nc3C)c2n1 2325839115 JBEDJSSGFXHBBP-NDEPHWFRSA-N 592.789 4.617 0 50 KJAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1Br 1128282 JJOKVFLDIBQFTD-HNNXBMFYSA-N 532.464 4.599 0 50 KJAA CC1(C)C[C@H](C(=O)NCCCOc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2)CCO1 55243995 ZSZFCEUQTSVGSO-HSZRJFAPSA-N 500.083 4.753 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653778 BJHGCTNHKSQPSO-XCZPVHLTSA-N 698.883 4.912 0 50 KJAA biogenic CC(=O)N[C@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253498179 IDYBNOJYWRQMQM-KOMQZPOQSA-N 545.717 4.887 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OC(F)(F)F)cc2)C[C@@H]1C 888090103 BMURWWFRZBEXDS-DPEGQYJJSA-N 647.990 4.737 0 50 KJAA CC[C@H](C)[C@H](NC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2)C(N)=O 1848442893 NPRFELSLVFKLOG-UTEYTOQFSA-N 622.715 4.847 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(-c4cnco4)cc3)C[C@@H]21 1875241982 ZHMDJWHXLLLSPW-XZOQPEGZSA-N 525.561 4.519 0 50 KJAA O=C(N=c1cc(-c2ccccc2)[nH]c2ccccc12)C1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 1875351670 FFPCBJVSKYFZRT-YOHHFWSKSA-N 525.608 4.742 0 50 KJAA O=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc(Br)cc2)n1)c1ccc(Br)cc1 825468 DTRZMEGOPSPDEB-UHFFFAOYSA-N 561.182 4.686 0 50 KJAA aggregator Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c2ccccc2)cc1 1156928 NNLCQIISQBEMGB-QHCPKHFHSA-N 517.481 4.745 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n2[C@@H]1c1ccccc1 2106145 GBIHDHYZDOILON-UPWSPCOFSA-N 576.621 4.664 0 50 KJAA COc1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)cc1OC 102240653 KFMMCOUXNWBCMB-IAPPQJPRSA-N 582.667 4.804 0 50 KJAA COC(=O)c1nc(NC(=O)[C@@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C 206255720 IFMLCGVRIZXVQS-JTHBVZDNSA-N 670.810 4.587 0 50 KJAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3csc(C(C)C)c3)C[C@@H]1NC(=O)CN(C)C2=O 952867539 OEQYFOBJPLSFAO-IZZNHLLZSA-N 561.704 4.974 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1sc(C(C)C)nc1C)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775983409 WVBATESBKDLNQD-RUZDIDTESA-N 645.782 4.816 0 50 KJAA CCOc1ccc(N(C(=O)c2ccccc2OC)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 938805 BHFFXVQVCCVGFU-UHFFFAOYSA-N 516.575 4.873 0 50 KJAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c1 1190453 AXCQFLXYDRKFHD-INIZCTEOSA-N 588.682 4.721 0 50 KJAA COc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1197801 GFFDJHKKXSEWDN-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1I 3137472 KBADFJHCXZPXKW-CQSZACIVSA-N 528.630 4.704 0 50 KJAA CCOC(=O)[C@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N(C)Cc2nnc(C)o2)C1 20993962 KOOCRXYKNJBHLI-SFHVURJKSA-N 519.627 4.706 0 50 KJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Br)C(Cl)(Cl)Cl)cc1OC 100683501 YDEXWEUTQFUKHV-MRXNPFEDSA-N 541.682 4.879 0 50 KJAA COC(=O)c1nc(NC(=O)[C@H](CC(C)C)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C 206255347 ZOCZQBURGGNVEX-VWNXMTODSA-N 652.770 4.880 0 50 KJAA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(OCc2ccccc2)cc1 239433242 XKEYAQVDDHOFAE-PQFBZJLDSA-N 533.580 4.863 0 50 KJAA Cc1ccccc1OCc1nc(-c2cnn(Cc3ccccc3)c2)n(-c2nnc(-c3ccccc3)n2C)n1 2325874379 KLZVNVKNQSPIOG-UHFFFAOYSA-N 502.582 4.862 0 50 KJAA COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)ccc1Br 1427068 GPLFSQNVCCJCTB-UHFFFAOYSA-N 523.783 4.936 0 50 KJAA COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NC[C@@H](O)c3ccccc3)c3ccc(OC)cc3)n2)cc1 2709044 FKDORTKGYLMYKX-DNQXCXABSA-N 504.612 4.562 0 50 KJAA COC(=O)CSc1ccc([C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 2872974 CEPPMJUAEJDPKE-INIZCTEOSA-N 503.256 4.995 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3cccc(OC)c3)cnc2n1Cc1ccccc1 14740588 TUJNHKVNTHOIGQ-XMMPIXPASA-N 514.582 4.609 0 50 KJAA O=C(Oc1ccc(OCc2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239259352 ZBYFVANBDHDMNC-SSAJSDKISA-N 519.597 4.835 0 50 KJAA Cc1nnc(N(Cc2ccc(Cl)cc2)Cc2cnn(C)c2)n1Cc1cccnc1OCC(F)(F)F 1875333260 LHKIYNGFQPESGP-UHFFFAOYSA-N 505.932 4.565 0 50 KJAA O=C(NCc1cc(Br)nc(Br)c1)C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 2325832435 HTEIPHVGXGOEAL-QHCPKHFHSA-N 606.746 4.810 0 50 KJAA O=C(N[C@H]1CCCN(Cc2cn([C@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C1)c1ccc(=O)n(-c2cccc(Cl)c2)c1 2325844684 NYBRIXLMVGPZCC-CUBQBAPOSA-N 664.992 4.607 0 50 KJAA COC(=O)[C@@]1(c2ccc(Br)cc2)CCN(C(=O)C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccc(Cl)cc2)C1 2325847784 QUQUIXHIKOOWRR-PMERELPUSA-N 624.919 4.864 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 101123842 JLMXLQUVOMQMRW-KMBIYUNPSA-N 565.047 4.729 0 50 KJAA COc1ccccc1N1C(=O)[C@@H]2N=NN(CC(=O)N3N=C4/C(=C/c5ccccc5)CCC[C@@H]4[C@H]3c3ccccc3)[C@H]2C1=O 245240641 QXMLRYAGUGFTJP-NLKXLGDFSA-N 574.641 4.812 0 50 KJAA Cc1cc(Br)cc2c(C(=O)N3CCn4ncc(-c5cn([C@H](C)c6ccc(-n7cccn7)c(F)c6)nn5)c4C3)n[nH]c12 2325831708 OOWHJJUYYQTJPL-QGZVFWFLSA-N 615.471 4.679 0 50 KJAA C[C@@H](c1ccc(F)c(Br)c1)n1cc([C@H]2CCN(C(=O)[C@]3(O)CC(=O)Nc4ccc(Br)cc43)[C@H](C)C2)nn1 2325836881 YBTGPGOFXOMEPQ-WICWYFJQSA-N 635.332 4.876 0 50 KJAA CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 14155151 AJLAJDBBAZAJDN-UHFFFAOYSA-N 505.640 4.627 0 50 KJAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)CN1C[C@H](c2ccccc2)CC1=O 15067555 SNRVCGRVFUEAEA-JOCHJYFZSA-N 500.574 4.578 0 50 KJAA CC(=O)Nc1ccc(NC(=O)COc2ccccc2C(=O)NCCOc2cc(C)ccc2C(C)C)cc1 16286151 BHWPBMLTFRCEHH-UHFFFAOYSA-N 503.599 4.903 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cccc(OC)c3OC)cnc2n1C[C@H]1CCCO1 102220481 WCQFFCYNOOLOJE-JOCHJYFZSA-N 544.608 4.884 0 50 KJAA COc1ccccc1N(C[C@H](O)COc1ccc(OC[C@H](O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 150463968 AGOLLMOLNHTNHS-RNPORBBMSA-N 748.876 4.974 0 50 KJAA CC1=C[C@H]([C@@H]2CC(=O)N(Cc3ccccc3Cl)C2=O)C[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]12 245227835 QRQWFOADMVZXEL-KTIHBUSBSA-N 511.405 4.636 0 50 KJAA COc1ccc2cc(NC(=O)[C@@H](C)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cnc2c1 252532925 FLQOEIZPQSYPKT-WXTAPIANSA-N 612.683 4.859 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(C(=O)OC)cc1 888088762 QGOPIYBJTFUDAG-GCNVDCLOSA-N 582.005 4.995 0 50 KJAA Cc1cc(C)c(C)c(OCCC(=O)N2C[C@H](C)N(Cc3cn([C@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)[C@H](C)C2)c1 2325848075 ZRBQFGNAHHHVLW-JWZKTCGFSA-N 623.596 4.834 0 50 KJAA CCCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1OCC 16732324 XDZTUBPFICBOGE-IPJJNNNSSA-N 500.901 4.631 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3ccc(OC)c(O)c3)cnc2n1CCc1ccccc1 102383268 FTBICHAXUPCMEY-VWLOTQADSA-N 544.608 4.509 0 50 KJAA C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(OCC)cc4Br)c(=O)n32)cc1OCC 214019159 QYXMPEBICAYLEN-FUFNRSNVSA-N 657.583 4.932 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3cccc(-c4nnn(C)n4)c3)c(=O)cc1[C@H](NC(C)=O)CC2 252536369 IHDIBEWOPRETRW-HHHXNRCGSA-N 655.756 4.665 0 50 KJAA COc1ccc(CN2CCNC(=O)CCc3cc(OC)c(OC)c(c3)-c3ccc4c(c3)[C@@H](CCO4)NC(=O)CC2)cc1Cn1cccn1 1857725910 SMWUYEULYCVBEY-WJOKGBTCSA-N 653.780 4.519 0 50 KJAA CN(CCN(C)C(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cccc(Cl)c1)Cc1cn(-c2ccc(Br)c(Cl)c2)nn1 2325835304 ISCIUYTYDLTIOV-SQJMNOBHSA-N 608.368 4.837 0 50 KJAA C[C@@H](Cc1cccc(Br)c1)NC(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 2325837513 ONPWDZDSNZHOHE-IBGZPJMESA-N 604.954 4.610 0 50 KJAA CCOc1ncccc1C(=O)N1CCCCN(C(=O)[C@@H]2COc3ccccc3O2)CCOc2cccc(c2)-c2nccn2CCC1 2356135141 QYMHVGQPSNOFNA-HKBQPEDESA-N 625.726 4.718 0 50 KJAA COc1ccccc1OS(=O)(=O)CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 1811400 PHFSUIRQQYQRLK-UHFFFAOYSA-N 528.677 4.836 0 50 KJAA CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c(Cl)cc1Cl 2791792 AFEKPUDIRZOCKH-UHFFFAOYSA-N 536.884 4.774 0 50 KJAA Cc1ccc2nc(N3CCC(O)CC3)c(CN(C[C@@H]3COc4ccccc4O3)C(=O)Cc3ccsc3)cc2c1 12212929 ACSNBAMOTSJJLG-AREMUKBSSA-N 543.689 4.977 0 50 KJAA CCOC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CN(C(=O)c2cc3c([nH]c2=O)CCCC3)C2CC2)CC1 102707362 FDBLQPZOAHFRLW-UHFFFAOYSA-N 564.086 4.539 0 50 KJAA C[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753064 DOYDYSDGFYAOAB-INIZCTEOSA-N 503.828 4.999 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2ccnc(O)c2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817617 PKJVXGSEAKOCKX-DQEYMECFSA-N 689.864 4.674 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)CCCCc1cccnc1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857698991 DBRTYGPCMUGLMP-UHFFFAOYSA-N 554.691 4.845 0 50 KJAA O=C(Nc1ccc(-c2cc(F)c(F)c(F)c2)cc1)C(=O)N1CCN(Cc2nc(O)c3c4c(sc3n2)CCCC4)CC1 2325879396 UAXNRMRNZNRFQF-UHFFFAOYSA-N 581.620 4.643 0 50 KJAA CCOc1cc(CNc2cc(C(=O)N[C@@H](C)c3ccccc3)cc(S(=O)(=O)NC(C)C)c2)ccc1O 14541454 KAMWYQURGUPDBG-IBGZPJMESA-N 511.644 4.581 0 50 KJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4sc(=O)n(-c5ccccc5)c4Cl)[C@H]3C2=O)cc1 245328156 SLFHHAKBDIOKSZ-YPAWHYETSA-N 517.994 4.912 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 253414275 WYOAMRMYPCSTIP-PBUWGQHQSA-N 635.802 4.843 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 888089710 AMZNAPTVILOTES-WJOKGBTCSA-N 724.859 4.829 0 50 KJAA CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)[C@H](Cc2ccccc2)C1 1772572698 CQGMWUWJVBKTRM-HXUWFJFHSA-N 531.535 4.976 0 50 KJAA Cc1nn(C)c(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)c1C 1772817953 VAFBTZJPUSATJI-UIOOFZCWSA-N 704.923 4.923 0 50 KJAA COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)c1 2325845521 JRXDNQPHIYVAQU-UHFFFAOYSA-N 605.663 4.967 0 50 KJAA CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 1139628 PYCGMVHJYDSSDU-INIZCTEOSA-N 563.465 4.741 0 50 KJAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 1198274 KXVICIYPHNETQG-UHFFFAOYSA-N 503.418 4.909 0 50 KJAA CC1(C)C[C@@H](C(=O)N2CCC(Oc3ccc(CN4CCN(c5ccccc5F)CC4)cc3)CC2)CCO1 11786128 GVYMGGCWFUUYJN-DEOSSOPVSA-N 509.666 4.723 0 50 KJAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=O)c1ccc(C(F)(F)F)cc1)OCO3 20993408 VPYHSQLBIUTMAM-HXUWFJFHSA-N 501.505 4.870 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 100838984 UHIMBWPDGUHFLP-GXPYYPFNSA-N 555.439 4.984 0 50 KJAA O=c1c2ccccc2n(C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n1C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 150519211 DHKFPTJPVPQBFO-COCZKOEFSA-N 778.998 4.699 0 50 KJAA O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 245238579 UTDNFSHITUPIRW-HRCADAONSA-N 532.792 4.880 0 50 KJAA CCOC(=O)CCc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 253387627 IDHZFEAZBIZERE-WGSAOQKQSA-N 515.603 4.834 0 50 KJAA biogenic C[C@H](c1ccc(F)c(Br)c1)n1cc(-c2cc(NC(=O)[C@H]3Cc4ccccc4CN3S(C)(=O)=O)ccc2F)nn1 2325831674 NAEZOAYNVNTYKF-AKJBCIBTSA-N 616.488 4.920 0 50 KJAA Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2910233 MMGYNFSSNIFBQD-HAVVHWLPSA-N 518.620 4.662 0 50 KJAA Cc1cc(=O)c(C(=O)N2CCC(O)CC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccc3c(c1)OCO3)C2 102499967 LKPCCNALCVENRX-VWLOTQADSA-N 558.578 4.880 0 50 KJAA COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)cc1 261492954 QOPUSVUZHPIYER-VGGPVXIDSA-N 556.523 4.789 0 50 KJAA biogenic Cc1ccc(S(=O)(=O)Nc2ccc[n+](-c3nc4ccccc4nc3N=[S@](=O)(O)c3ccccc3)c2)cc1 334157368 HWGAKOVIRZYYNN-UHFFFAOYSA-O 532.627 4.647 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3cccc(-c4nc[nH]n4)c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 409413609 OIROCBJUEZTXCR-SETSBSEESA-N 626.714 4.723 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1cccc(O)c1 888090190 HTWKRMYYGFDREF-BMQIHERASA-N 539.968 4.914 0 50 KJAA COC(=O)COc1ccc(-c2cnccn2)cc1CN1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857706621 XBIUBDUEJFJDNC-MUUNZHRXSA-N 572.706 4.684 0 50 KJAA CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 2325833959 XTDLGYNXZOPFKQ-UHFFFAOYSA-N 601.350 4.981 0 50 KJAA Cc1cc(C(=O)N2CCCCNC(=O)[C@@]3(CCCc4ccccc43)NC(=O)CN(CCC(C)C)C(=O)C2)c2cc(Cl)ccc2n1 2356135709 PSFFRTUAYRLTAC-DHUJRADRSA-N 632.205 4.772 0 50 KJAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(C)(=O)=O 1119418 XCXYZJFGDHHTGJ-SFHVURJKSA-N 500.020 4.544 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(C)cc1 1872421 UIYCCQJUXHUHOW-CLNXTWJPSA-N 560.679 4.959 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4cccc(C)c4C)c3)c(=O)n2[C@@H]1c1ccccc1 2108780 BTEAWMYAGGWTHO-USDTVRPUSA-N 554.668 4.613 0 50 KJAA COc1ccc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)N2[C@H]3CC[C@@H]2C[C@H](OC(=O)c2ccc(OC)c(OC)c2)C3)cc1OC 238756936 JAXWQXGHHUWAKY-OTZCPNHCSA-N 608.688 4.846 0 50 KJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@@H]1[C@@H]2C[C@H]2[C@@H]3CN4C[C@H](C)CC[C@H]4[C@H](C)[C@H]3CC[C@]21O 253487265 HXCNNBUQYOTILV-PDEILRQLSA-N 515.735 4.820 0 50 KJAA COc1ccc(-c2oc3c(=O)cc4c(cc3c2CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)-c2c(cc(OC)c(OC)c2OC)CC[C@@H]4NC(C)=O)cc1 1857526584 NBPGHOSHCNKIHT-HKBQPEDESA-N 748.789 4.681 0 50 KJAA CCOC(=O)[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)c1cc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl 2325835559 OMMARXVYNSNMTD-NDEPHWFRSA-N 659.111 4.544 0 50 KJAA CCc1nc(C(=O)N2CC[C@H](c3cn([C@@H]4CCCN(c5ccc(OC)cc5)C4=O)nn3)C2)nn1-c1c(Cl)cccc1Cl 2325836246 HHVMFFWVGBIJDB-MHECFPHRSA-N 609.518 4.734 0 50 KJAA Cn1c(C(=O)N2Cc3ccccc3[C@H](NC(=O)c3cc(Br)ccc3F)C2)cc(=O)c2ccccc21 2325876457 WDFUWJUXFBEMIS-JOCHJYFZSA-N 534.385 4.567 0 50 KJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c(Cl)c3N2)cc1OC 8387596 KZRPADTXGAHOKI-RXVVDRJESA-N 577.991 4.812 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 101123013 PMXXWRCJBIWUMQ-LYRGBEMXSA-N 555.439 4.984 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ncc(C)s3)c(=O)cc1[C@H](NC(C)=O)CC2 252536700 JEWNRFUMYHQCMT-GGAORHGYSA-N 612.774 4.800 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 253412081 PUOKIGSXCNPKCP-AHUSFLAPSA-N 659.780 4.590 0 50 KJAA biogenic Cc1c(C)[n+]([O-])c([C@H](c2ccc(-c3ccccc3)o2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588440 UGGZJOPXLHMDDQ-XMMPIXPASA-N 500.551 4.631 0 50 KJAA COc1cc(OC)cc(C(=O)Nc2ccc(O)c(C(=O)O[C@@H](C)c3nnc(-c4ccc(C)cc4)o3)c2)c1 1875352258 YYBBBWNMLZTYBA-INIZCTEOSA-N 503.511 4.938 0 50 KJAA Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCCCN(C(=O)C[C@@H]2CCC(=O)N2)CCCOc2cccc(c2)-c2nccn2CC1 2356136057 FNFDELAKPDBRQN-MHZLTWQESA-N 628.749 4.610 0 50 KJAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCCC(C)C)c(OC)c4)c(=O)n32)cc1 101128513 YGGJHNNAWWMAHZ-XQNWCSQWSA-N 564.704 4.629 0 50 KJAA COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1cc2ccccc2n(CC(C)C)c1=O 263585398 ICVCIDQEEMQCSQ-VWLOTQADSA-N 602.684 4.587 0 50 KJAA biogenic CC(=O)Nc1ccc([C@H](C(=O)Nc2ccc(F)cc2C)N(CCOC2(C)CCOCC2)C(=O)c2nn(C)cc2C)cc1 2325838859 AYNBFJVNRSWZCU-MUUNZHRXSA-N 579.673 4.542 0 50 KJAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CCC(=O)O)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 984851 VYQJMTHVOPSRHB-ZFMOQTAHSA-N 508.571 4.709 0 50 KJAA Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)C(C)C)c1 1132453 KAQKFPYVCCWQRX-FQEVSTJZSA-N 501.450 4.988 0 50 KJAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 2807459 DQVNJAPSQZDJIV-UHFFFAOYSA-N 520.471 4.602 0 50 KJAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(I)cc1 6457095 XZNTZNXFXBYNAG-UHFFFAOYSA-N 500.321 4.621 0 50 KJAA COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)cc1 8598219 NDJQWIDWRDDXBR-UHFFFAOYSA-N 512.587 4.618 0 50 KJAA aggregator COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)cc1 12294043 MZNHZBHJJBVSAR-WYWXSHKMSA-N 517.434 4.502 0 50 KJAA CCOC(=O)c1csc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2-c2ccccc2)n1 33817349 KAIIXOJXZAWUGP-MRXNPFEDSA-N 509.613 4.771 0 50 KJAA Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C 253387925 QAGYKUNXZHXKMR-KSSHPFDJSA-N 567.796 4.748 0 50 KJAA aggregator COc1cccc(/C=C/c2cc(C(=O)NC[C@@H]3[C@@H](C)N(C)CCN3C)c3cc(Br)ccc3n2)c1 2325856011 YYWKMPCNMFYBRE-SCADDTHXSA-N 523.475 4.540 0 50 KJAA CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1 931944 QPHYTKPSTABSMB-PMERELPUSA-N 535.579 4.864 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccs1 101126645 FUWUCZKBXFKMCV-RJFKIUDMSA-N 573.099 4.976 0 50 KJAA Cc1ccc(C)c(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3cccnc3)C2)c1 101891560 CGWZFPDSKLTRPO-PXJZQJOASA-N 551.657 4.799 0 50 KJAA Cc1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239174580 QGJQPPXXVHWOTP-UJZWWKCWSA-N 504.586 4.593 0 50 KJAA CC[C@@H](C)[C@H](NC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)OC 253412745 RWSXZCDQLGFXKD-IBZKQJHLSA-N 625.763 4.539 0 50 KJAA biogenic COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 257347836 VKXXPYARELKQOY-VBGWAOHXSA-N 506.680 4.679 0 50 KJAA O=C(CN1CCc2ccccc21)Nc1ccc(CNC(=O)c2ccn(-c3ccc(C(F)(F)F)cc3)n2)cc1 1875352651 OGMHKANZKTWRTL-UHFFFAOYSA-N 519.527 4.822 0 50 KJAA Cc1noc(C)c1CCC(=O)N1CCCCOc2cccc(c2)[C@H]2CN(C(=O)c3csc4ccccc34)C[C@@H]2NC(=O)C1 2100533371 MBJYKUCJZQRJEF-PXJZQJOASA-N 600.741 4.865 0 50 KJAA C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1C(=O)N(C)CCN(C)Cc1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1 2325831188 AQMAKGXMAGCKGV-AWIJIPOYSA-N 629.976 4.741 0 50 KJAA Cc1cc(C)c(CC(=O)N2CCN(Cc3cn(Cc4ncc(-c5cccc(Br)c5)o4)nn3)C(=O)C2)c(C)c1Br 2325844642 NCWYWTWHYADOJM-UHFFFAOYSA-N 656.379 4.845 0 50 KJAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 1118944 ZWAMZERCSQAVBP-UHFFFAOYSA-N 550.102 4.589 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2301669 DLFFPFMSBOQMRY-LWUPDDLQSA-N 535.021 4.720 0 50 KJAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)c1 11908931 BMPNXOBVMFABOW-MUUNZHRXSA-N 516.642 4.678 0 50 KJAA COc1cc(CN(C(=O)/C=C/c2cccs2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 12217836 FFPMNIKQFANGCQ-CRWWQRIJSA-N 525.696 4.854 0 50 KJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12374900 FCDAFKFCRCAGPB-CEEOKERVSA-N 503.569 4.863 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2OC)cc1OC 59646290 OCHQQRGGIJDDSQ-UHFFFAOYSA-N 525.410 4.853 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)Cc3cccnc3)cnc2n1CCCc1ccccc1 102404133 ALBXZHHSXOWVDV-ZJSXRUAMSA-N 541.652 4.869 0 50 KJAA CCOC(=O)C1=C(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)NC(=O)N[C@@H]1c1ccco1 136246702 FCCWOMIJQXJUGJ-HSZRJFAPSA-N 533.585 4.689 0 50 KJAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)CCc1nc3ccccc3s1)CCNC(=O)CC2 1875242388 PVKSFCFGGICWEB-AREMUKBSSA-N 642.778 4.834 0 50 KJAA CSc1ccc([C@@]2(NC(=O)c3cc(S(=O)(=O)NCc4ccccn4)c(Cl)cc3Cl)CCOC2)cc1 1875350855 CKUJKWFGJVRSGJ-XMMPIXPASA-N 552.505 4.634 0 50 KJAA CSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccc(Br)cc1-2 1140729 LQXFWORTDMJYSU-LJQANCHMSA-N 521.780 4.849 0 50 KJAA CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 9261256 WFRMFPFOQILSCO-UHFFFAOYSA-N 513.708 4.823 0 50 KJAA CC(C)(C)OC(=O)NCCCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15722206 VODQCWHZYBQNRK-QFIPXVFZSA-N 500.617 4.626 0 50 KJAA C[C@@H](C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 16425804 IVMYDTRPIUCGGK-MSOLQXFVSA-N 500.020 4.624 0 50 KJAA CC1CCN(C(=O)CC[C@@H]2CN(C(C)C)CC[C@@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 209512825 TWNPEXXIVCETRS-BVAGGSTKSA-N 508.673 4.965 0 50 KJAA CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 261519289 JJJSCQBZLBNEIB-GQQMUFKYSA-N 712.855 4.994 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(CO)[nH]c2c1 409414850 PSJUQPKUZULEHL-IWCDYYAOSA-N 643.741 4.697 0 50 KJAA Cc1ncn(C)c1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817761 WTSFEWAAGGKMAY-DQEYMECFSA-N 690.896 4.615 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)Cc2cccnc2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775982609 AZIQUHRBSUZPAK-SVBPBHIXSA-N 687.892 4.897 0 50 KJAA Cc1cc(Br)cc(C)c1CCNC(=O)c1cccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 2325834338 IIPWZECCLJFJFL-UHFFFAOYSA-N 611.562 4.661 0 50 KJAA CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 1474819 UHJLQGANRKDVTH-UHFFFAOYSA-N 523.412 4.837 0 50 KJAA COc1cc2nc(N3CCC[C@H](O)C3)c(CNCc3cccc(C(F)(F)F)c3)cc2c(OC)c1OC 12135886 DGBRXLUNUKIWCH-IBGZPJMESA-N 505.537 4.530 0 50 KJAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(OCCC(C)C)cc3)c2=O)=N1 35343128 XEJHTBCBUQXFGT-NLZIUFDSSA-N 510.681 4.673 0 50 KJAA C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C 254286797 DJZCTUVALDDONK-HQMSUKCRSA-N 866.099 4.984 0 50 KJAA in-vitro COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cnn(-c4ccccc4OC)c3)C[C@@H]1NC(=O)CC2 952864348 FPYAGKGSPLHRLJ-XTEPFMGCSA-N 582.657 4.544 0 50 KJAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCC[C@H]2C(=O)Nc3ccc(OC)cc32)OCO4)cc1 1857526660 QZFKVMNBKPSBIM-LJQANCHMSA-N 514.534 4.630 0 50 KJAA CC(C)(NC(=O)Cn1ccc2cc(Br)ccc21)c1cn([C@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836663 RKZKXXMPDMTALY-NRFANRHFSA-N 600.315 4.787 0 50 KJAA CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 1108478 HBZKEDLZHGVUDA-UHFFFAOYSA-N 558.875 4.936 0 50 KJAA COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)NCCCn2ccnc2)cc1 5357804 OQTVSOJPCUSXGS-ULJHMMPZSA-N 504.974 4.783 0 50 KJAA O=C(Oc1ccc(N(C(=O)c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccccc2)cc1)c1ccccc1 100728783 YLGAZBMZVYDWCU-VSGBNLITSA-N 555.608 4.575 0 50 KJAA COc1ccccc1CCN1C(=O)c2cccc(N3CCC(C(=O)N4CCN(c5ccc(C)cc5C)CC4)CC3)c2C1=O 102713588 JNBSCRJWWFPADK-UHFFFAOYSA-N 580.729 4.716 0 50 KJAA COc1ccc(-n2c(=O)c3ccc(C(=O)NCCc4ccccc4)cc3n(CC(=O)Nc3ccc(Br)cc3F)c2=O)cc1 150426193 WUZXAJCJGQMFRU-UHFFFAOYSA-N 645.485 4.674 0 50 KJAA COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12 220982768 HPODOLXTMDHLLC-QGZVFWFLSA-N 518.580 4.720 0 50 KJAA in-vitro Cc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)C1=O 226726871 MKGINFLQCADYOG-HYZYYIOASA-N 585.462 4.737 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 253409347 LRRXTAJGDCXJEB-BKHJTQGXSA-N 702.830 4.690 0 50 KJAA biogenic CC(C)[C@H](N)c1nc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)cs1 1772818079 YPLADNDAPYMEKX-PUUVEUEGSA-N 708.936 4.515 0 50 KJAA C[C@@H](Sc1nc(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cs1)C(N)=O 2325852147 USKBCNAXEFKFFN-GFCCVEGCSA-N 508.547 4.561 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 647074 NFJYYQFAOLYOKM-ZWKOTPCHSA-N 511.346 4.586 0 50 KJAA Cc1c(CN(C)C(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cnn1C 649125 YPBGOLVFBYKTOB-GXTWGEPZSA-N 517.375 4.682 0 50 KJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1122797 IYIMSOSWXRSJDC-JOCHJYFZSA-N 521.957 4.834 0 50 KJAA COc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1194361 RHFOUEASYQKVCS-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA COc1ccc(/C=C/C(=O)NCc2nnc(SC[C@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)cc1 11790735 RTDNUHPEJHNEQI-VZOQVYJPSA-N 518.561 4.895 0 50 KJAA COc1cc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc(OC)c1OC 59819383 OZRHYBCLMNBSDU-URXFXBBRSA-N 559.589 4.527 0 50 KJAA CCc1c(C)sc2nc(S[C@@H](C(=O)N3CCC[C@@H](C(N)=O)C3)C(C)C)n(-c3cccc(C)c3C)c(=O)c12 2325727192 DHKNAFKZCBMIRA-AUSIDOKSSA-N 540.755 4.775 0 50 KJAA Cc1ccc(F)c(N2CCC[C@H](NC(=O)C(=O)N[C@H]3C[C@@H](c4ccc(Br)cc4)N(C(=O)OC(C)(C)C)C3)C2)c1 2325832668 NZBZZTDUHCBVEQ-FIXSFTCYSA-N 603.533 4.849 0 50 KJAA O=C(Cn1cnc2c(Br)cc(Br)cc2c1=O)c1ccc(Br)cc1 639864 FNIGMIGVQDESOA-UHFFFAOYSA-N 500.972 4.567 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccoc3)cnc2n1CCCc1ccccc1 14748464 SSOXYQJKTRAXCU-OAQYLSRUSA-N 502.571 4.636 0 50 KJAA O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 101135341 AEGIKVXVBFROTA-IHLOFXLRSA-N 536.628 4.995 0 50 KJAA CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc(OC(F)(F)F)cc3)C(=O)[C@@]12C 825292169 VYPCVCOUMPHJRE-DEOSSOPVSA-N 500.429 4.889 0 50 KJAA biogenic CC(=O)SCC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1772768765 PKXLGQLIXYSSTB-HNNXBMFYSA-N 893.013 4.995 0 50 KJAA Cc1ccc(S(=O)(=O)NCc2cn([C@H]3CCC(C)(C)N(C(=O)Cc4c(C)cc(C)c(Br)c4C)C3)nn2)cc1 2325831700 ODBWICZLQLHVST-QHCPKHFHSA-N 602.599 4.938 0 50 KJAA CCc1cc(C(=O)N(c2ccc(O)c(C(=O)OC(C)(C)C)c2)[C@@H](C(=O)NC[C@H]2CCCO2)c2cc(C)n(C3CC3)c2C)nn1CCO 2325851769 IVAOAWSABXEXKN-MXBOTTGLSA-N 649.789 4.535 0 50 KJAA Cc1cccc(NC(=O)COc2ccc(CCNC(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)cc2)c1 2325875404 QQFZTTKVODXOIE-UHFFFAOYSA-N 534.410 4.589 0 50 KJAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2cccc(Cl)c2Cl)o1 20841625 IIXMNYIBBDKWJC-UHFFFAOYSA-N 524.397 4.867 0 50 KJAA CCc1ccc(-n2cc/c(=N/c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)cc1 150658535 AHAMYCRDNBNHOB-WKFIQXLGSA-N 748.928 4.515 0 50 KJAA O=C1[C@H]2[C@@H](c3ccco3)N3[C@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]4[C@H](c4ccco4)N3[C@@H]2C(=O)N1c1cccc(Cl)c1 239339125 LSRTUJCZRFGEMW-HILHYHTASA-N 603.418 4.624 0 50 KJAA CO[C@H]1C[C@@H](O[C@@H]2C/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O[C@H]5C[C@@H](C/C=C\2C)O[C@]2(C=C[C@H](C)[C@H](C(C)C)O2)C5)[C@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](NC(C)=O)[C@@H](C)O1 242648927 RKWCFUJZVDFNJI-DNIRPCMBSA-N 886.089 4.885 0 50 KJAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2c(F)c(F)cc(F)c2F)sc(C(=O)N(CC)CC)c1C 1066829 OUINMWBEVVCOPF-LLVKDONJSA-N 504.502 4.678 0 50 KJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cccc(C(F)(F)F)c3)C2)cc1 15071173 QEXMVKCKAWZELK-RPWUZVMVSA-N 507.622 4.613 0 50 KJAA CCCCCC[C@H](C)C/C(C)=C\[C@H](/C=C(C)/C=C/[C@H](O)C(C)(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1)CO 60020724 HEECQDWUNPZALD-QBKJPJKTSA-N 606.797 4.582 0 50 KJAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccccc2C(F)(F)F)ccc1OCCc1scnc1C 102712635 UBUCSYHQXPYGRE-NRFANRHFSA-N 597.681 4.960 0 50 KJAA CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)CC1 150346465 XLPWDPFZLHTEFY-WJOKGBTCSA-N 694.824 4.905 0 50 KJAA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 245312335 UNGVCUZYNZMLNZ-JCYYIGJDSA-N 532.593 4.942 0 50 KJAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)N(C(=O)CCn1cnc3ccccc3c1=O)CCC2 1857740233 FFJGRAZUOOPZSI-HSZRJFAPSA-N 578.673 4.669 0 50 KJAA CN1CCN(c2ccc(C(F)(F)F)cc2CNC(=O)N(Cc2ccccc2)[C@H]2COC(C)(C)C2)CC1 1875334216 FCSIEXKLQNFNMH-HSZRJFAPSA-N 504.597 4.737 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3C)CC2)c(C)c1C 2325707902 WTBZYGHZBSCKPT-UHFFFAOYSA-N 617.816 4.623 0 50 KJAA O=C([C@H](Sc1cc(F)ccc1F)c1ccccc1)N1CC(O)(c2cn([C@@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325836553 PEDZXBNURHLYBW-ZEQKJWHPSA-N 640.510 4.860 0 50 KJAA CCc1nc(C(=O)OCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nn1-c1ccccc1Cl 2325853030 AVYLKUYYDBXJGV-UHFFFAOYSA-N 503.946 4.531 0 50 KJAA COC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](NC(=O)[C@H](CSCNC(C)=O)NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)[C@@H](C)OC(C)(C)C 239338887 LJOBHNRVNVIBPX-CTZUUEIXSA-N 744.952 4.672 0 50 KJAA COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 3995954 VDLDUZLDZBVOAS-QFIPXVFZSA-N 505.611 4.818 0 50 KJAA in-vivo COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(C/C(Cl)=C/c3ccccc3)C2)cc1 55052865 NSHVJKREZHZKMR-QVMJDMRHSA-N 500.108 4.674 0 50 KJAA CCOC(=O)N[C@H](NC(=S)Nc1c(Br)cc(OC)cc1Br)C(Cl)(Cl)Cl 100731394 YFYIPIXGOKZSGV-JTQLQIEISA-N 558.507 4.949 0 50 KJAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)NCCc1cccc(Cl)c1 101104400 BEFGGLAGZHSNBL-UHFFFAOYSA-N 542.083 4.857 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 101129294 VEMOZFZCGWIQSE-MIUGUJGPSA-N 592.714 4.547 0 50 KJAA CCn1nc(C)c(CNc2cnc3c(c2)c(NC(=O)[C@@H]2CCOC2)c(C(=O)OC)n3CCCc2ccccc2)c1C 102410179 JKRBZBBGOBLTOV-HSZRJFAPSA-N 558.683 4.876 0 50 KJAA CCOC(=O)Cc1csc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1 253410064 MUGQCKWFLIFHGZ-ZCYQVOJMSA-N 684.837 4.597 0 50 KJAA biogenic C[C@@H]1CN(C(=O)c2cc(CN3CCC[C@H](n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)C3)on2)CCN1c1nccn2cnnc12 2325835097 DDXJDTHSMVEYHZ-VIZCGCQYSA-N 682.793 4.562 0 50 KJAA CCOc1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 1197943 XCNBRPZRIXIZIE-UHFFFAOYSA-N 503.418 4.990 0 50 KJAA COc1cc(-c2cccnc2)cc2c1OCCN(C(=O)Cn1nc(-c3ccccc3)c3ccccc3c1=O)C2 20994355 CQDDOCVCRYFMSU-UHFFFAOYSA-N 518.573 4.555 0 50 KJAA O=C(c1cncs1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2nc1N1CCC(O)CC1)CCC3 102198387 JZQCTWDLYLRXQK-UHFFFAOYSA-N 542.661 4.712 0 50 KJAA COc1ccc(CCc2nc(NC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n[nH]2)cc1OC 888089178 NGOFDYKRKVTNMQ-IAPPQJPRSA-N 746.887 4.956 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(C)s3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952862615 BZKDACAHNXDTGG-WUFINQPMSA-N 635.783 4.585 0 50 KJAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1[nH]c(-c3ccccc3)nc1C)CCCCNC2=O 1857704440 RXDMXVXIQCOPIN-MGBGTMOVSA-N 696.805 4.618 0 50 KJAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3[C@H]4CC[C@@H]3CNC(=O)c3cc(F)ccc3OCCNC(=O)C4)c2c1 1857713743 LUPVPWKFGJLKPK-XZOQPEGZSA-N 585.632 4.940 0 50 KJAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CN(CCCO)C(=O)CCCN(C(=O)c1[nH]c3ccc(Cl)cc3c1-c1ccccc1)CCNC2=O 2100533268 IHWJLOBEKURCHR-NDEPHWFRSA-N 730.310 4.581 0 50 KJAA CC(=O)N1CCN(c2ccccc2CNC(=O)C(=O)N[C@H](Cc2c(F)cccc2Cl)c2ccccc2Br)CC1 2325834160 COTPXIYPJHWQEV-AREMUKBSSA-N 615.931 4.627 0 50 KJAA Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1c(Cn2cc(-c3ccc(Cl)c(F)c3)nn2)nn2c1CCC2 2325835644 QPMDODGBZWWGBY-UHFFFAOYSA-N 600.880 4.710 0 50 KJAA COCc1cnc(OC)c(C(=O)N2CC(NC(=O)[C@@H]3C[C@@]3(C)c3ccc(F)c(F)c3)(c3ccc(Br)cc3)C2)c1 2325844546 KWMJVSSPUURJPG-DWACAAAGSA-N 600.460 4.723 0 50 KJAA COc1ccc(OCC(=O)NS(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)cc1 2325853543 TZBYLACQWOIMMT-UHFFFAOYSA-N 545.539 4.759 0 50 KJAA COc1ccc(-n2nc(C(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1 8595611 JOOSMPPDFCAOKT-NRFANRHFSA-N 521.621 4.545 0 50 KJAA Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 13124514 YNXFZBFCFFOKTL-JSGCOSHPSA-N 517.375 4.682 0 50 KJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(F)c(F)c3)cnc21 14535940 OVMXPQFEQVEXGO-UHFFFAOYSA-N 522.552 4.931 0 50 KJAA Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)c(-n2nc3ccccc3n2)c1 239434043 YXMCEQJRWOGRGS-BYYSURRCSA-N 516.557 4.506 0 50 KJAA Cc1oc(-c2ccccc2)nc1Cn1cc(CN2CCC[C@@H](NC(=O)c3cnc4c(c3)c(C)nn4-c3nc4ccccc4[nH]3)C2)nn1 2325845209 AWDQSUZLPWYNDW-RUZDIDTESA-N 627.713 4.603 0 50 KJAA Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cn2cc(Br)cn2)cc1 650057 GZCRRQXBGWGGPD-UHFFFAOYSA-N 555.239 4.734 0 50 KJAA COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CSc2ccccn2)cc1OC 12419774 LVYVNJMVUYFGES-UHFFFAOYSA-N 505.596 4.986 0 50 KJAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(Cc1ccccc1)C3 19782255 ZSEZVHLCQLLKAH-UHFFFAOYSA-N 505.665 4.969 0 50 KJAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(Cc5ccc(Cl)cc5)c5ccccc54)c(=O)n32)cc1 100839245 WXQHZWHPVKWEPH-PGFYKJRFSA-N 614.123 4.766 0 50 KJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCC(C)(C)CN(C)C)CC1 101626191 YBKJZLHIGJFIII-LMSSTIIKSA-N 584.249 4.846 0 50 KJAA COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)c3cn4ccccc4n3)cc2c(OC)c1OC 102052399 TXJHHUVLOFPOLL-UHFFFAOYSA-N 557.626 4.999 0 50 KJAA COc1ccc(N2C(=O)[C@H]3[C@H]4C(=C(c5ccccc5)C[C@H]3C2=O)[C@H]2C=C[C@H]4[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]23)cc1 239439279 ZROUANUJFOYOMA-DCMYNVOVSA-N 586.644 4.905 0 50 KJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3OS(=O)(=O)c3ccccc3)[C@H]2C(=O)N1Cc1ccccc1 245311113 MMARDNUAGBVHGL-JCYYIGJDSA-N 540.597 4.501 0 50 KJAA CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 254488945 SQTCRTQCPJICLD-SARGCVSUSA-N 755.814 4.512 0 50 KJAA biogenic,in-vitro COc1ccccc1N1CCN([C@H]2CCN(Cc3ccccn3)C[C@H]2CCC(=O)NC2CCCCCC2)CC1 1565528882 QEPBYKCAQPUTFQ-UHSQPCAPSA-N 533.761 4.722 0 50 KJAA COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(Cc1ccccc1)CCCNC2=O 1704321523 RSYFOKRLYWBWAN-UHFFFAOYSA-N 505.590 4.659 0 50 KJAA COCc1nc([C@H](NC(=O)C[C@@H](c2ccc(OC)cc2)c2ccc3cccnc3c2O)c2ccc(OC)cc2)n[nH]1 1776111801 QUKNPXMHWAQRJF-ABYGYWHVSA-N 553.619 4.650 0 50 KJAA O=C(NN1C(=O)c2ccccc2N[C@@H]1c1cccc2cccnc12)c1ccccc1I 998165 DIHPOCSCICGULP-QFIPXVFZSA-N 520.330 4.751 0 50 KJAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n2C)cc1 1113497 WGNFDTOJZKTUNF-UHFFFAOYSA-N 518.574 4.563 0 50 KJAA COc1ccc(OC)c(CC(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@H]2CCCO2)c1 14998466 ZEHICEUHDSSDPM-AREMUKBSSA-N 519.642 4.611 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 101129368 PBDZJODOPNPKOA-PLMBTIQCSA-N 622.740 4.556 0 50 KJAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3cc(OC)c4c(c3)OCO4)cnc2n1Cc1ccccc1 101788836 IAVCSZYQHAJMFO-UHFFFAOYSA-N 528.565 4.569 0 50 KJAA COc1ccc(N2C(=O)[C@H]3[C@@H]4C(C(=O)Oc5ccc(Cl)cc5Cl)=C[C@@H]([C@@H]5C(=O)N(c6ccc(OC)cc6)C(=O)[C@@H]54)[C@H]3C2=O)cc1 244866598 VYTVGGOZMFJTFW-PYOMWLPISA-N 647.467 4.714 0 50 KJAA CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCC(C)C 888088502 CRNMXYWRBGWZGC-AHWVRZQESA-N 567.727 4.996 0 50 KJAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NC[C@@H](O)c2cccc(O)c2)cc1 1857526724 VFFLQAHSUUOJFM-HSZRJFAPSA-N 513.546 4.930 0 50 KJAA Cc1ncsc1-c1nc2ccccc2n1CC(=O)N1CCN(Cc2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)C(=O)C1 2325836216 GMYZXZARAWOBRO-UHFFFAOYSA-N 615.934 4.880 0 50 KJAA Cc1nn(C(C)(C)C)c(C(=O)NC[C@]2(Cn3cc(CNC(=O)Nc4ccccc4F)nn3)CC23CCC3)c1Br 2325836829 WKBCLKXTHVCGIW-MHZLTWQESA-N 601.525 4.752 0 50 KJAA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5nn(C)cc5I)nc4c23)C1 2797982 QPQBBWICJGYIFF-NSHDSACASA-N 506.417 4.885 0 50 KJAA COc1ccc(Cl)c(NC(=O)c2cc(I)cc(I)c2O)c1 33353872 MZLMBZYJKAWEPS-UHFFFAOYSA-N 529.499 4.516 0 50 KJAA Cc1cc(-c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239174579 QGJQPPXXVHWOTP-PYBUWTCRSA-N 504.586 4.593 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 409413417 LOVOCVGYZTZDMK-DICHSLLOSA-N 654.768 4.842 0 50 KJAA CC[C@](C)(c1ccc(F)cc1)n1cc(CN2[C@@H](C)CN(C(=O)C3CN(C(=O)Nc4cc(Cl)ccc4OC)C3)C[C@H]2C)nn1 2325835670 RBSBOUUPMWYALM-HSNRCERBSA-N 612.150 4.838 0 50 KJAA Cc1cccc(-n2cc(CNC(=O)C3CCN(C(=O)[C@H]4CCCN4C(=O)c4cc(Cl)ccc4Cl)CC3)nn2)c1Br 2325836597 QDYXWWFEIOKWLK-XMMPIXPASA-N 648.389 4.805 0 50 KJAA Cc1cc(=O)n2c(c1-c1ccccc1)SC[C@@H]2C(=O)N1CCC[C@@](O)(c2cn([C@H](C)c3c(F)cc(F)cc3F)nn2)CC1 2325844225 BARDXXSFWJGZCR-CKJLQQLRSA-N 609.674 4.989 0 50 KJAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N3C[C@H](C)N(Cc4cn(CC(=O)Nc5cc(Cl)cc(Cl)c5)nn4)[C@H](C)C3)C2)c1 2325845617 MJJNPTFTKFIYDG-VXNXHJTFSA-N 640.616 4.814 0 50 KJAA CCOc1ccc(/C=C/c2cc(C(=O)NC[C@@H]3CN(C)CCN3C)c3cc(Br)ccc3n2)cc1 2325855696 LHMFHAQPQBGDFA-FSNDINTDSA-N 523.475 4.542 0 50 KJAA CSCC[C@@H](C(=O)N[C@@H](Cc1cccc(Br)c1)CC1CC1)N1C(=O)c2ccccc2C1=O 2325876026 ISKRIFDNBCAHBP-KNQAVFIVSA-N 515.473 4.694 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)c3cc(-c4ccccc4)no3)C[C@H]1C(=O)NCc1nc-2oc1C 2356133818 GCSZYECQMHHJEE-IGKIAQTJSA-N 663.687 4.773 0 50 KJAA Cc1nc2c(C(=O)N3CCCCN(C(=O)c4cc(CC(C)C)nn4C)CCOc4cccc(c4)-c4nccn4CCC3)ccnc2n1C 2356135078 OXIDGXBGRIETCO-UHFFFAOYSA-N 651.816 4.920 0 50 KJAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)cc1 866471 PPGRAHYXEVTJJI-NHCUHLMSSA-N 526.519 4.602 0 50 KJAA COc1ccccc1CCN1C(=O)c2cccc(N3CCC(C(=O)N4CCN(c5ccccc5Cl)CC4)CC3)c2C1=O 101844200 JGPHAQSNZKOTBN-UHFFFAOYSA-N 587.120 4.753 0 50 KJAA CN(Cc1cccs1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCN(c2ccccn2)CC1 102710368 DQSKPUWSVFKJTI-UHFFFAOYSA-N 556.688 4.898 0 50 KJAA COc1ccc(C(C2=C(O)[C@H](c3ccc(C)cc3)C(=O)NC2=O)C2=C(O)[C@H](c3ccc(C)cc3)C(=O)NC2=O)cc1CN1CCCCC1 150410997 PTNOMTMZMWBHOP-KYJUHHDHSA-N 649.744 4.886 0 50 KJAA COc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccsc3)C2)c(OC)c1 170618446 SROXEOCPYQZUJT-HSZRJFAPSA-N 508.625 4.729 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3cc(-c4ccccc4)nn3C)C[C@H]1NC(=O)CC2 1616107615 FIXJJSIWLHUYIG-PXJZQJOASA-N 566.658 4.750 0 50 KJAA O=C(CC1CCCC1)NCc1ccccc1-n1cc(COc2cc(Br)ccc2C(=O)O)nn1 1875326135 BRCDKXGHLYPCJE-UHFFFAOYSA-N 513.392 4.504 0 50 KJAA CC(C)(NC(=O)c1nn(-c2cccc(F)c2)c2c1CCCC2)c1cn(Cc2cccc3cccnc23)nn1 2325853204 HVIXNXLNSHUQBM-UHFFFAOYSA-N 509.589 4.743 0 50 KJAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)N2CCCCN(C(=O)c3cc(C)oc3C)CCCOc3cc(ccc3OC)-c3nccn3CC2)cc1OC 2356139908 MDXRMGDHNKWZFE-XDSPJLLDSA-N 729.831 4.576 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2cc(Cl)ccc2OC)cc1OC 1220311 QKESQELEOSEHKY-UHFFFAOYSA-N 519.019 4.817 0 50 KJAA O=C(N[C@@H]1CCS(=O)(=O)C1)/C(NC(=O)c1ccccc1)=C(/Sc1ccc(Cl)cc1)c1ccccc1 100296722 DSKRYGQITIHYLL-STYZJACHSA-N 527.067 4.534 0 50 KJAA C[C@@H](c1ccc(F)cc1)N1CCC[C@H](NC(=O)N=c2[nH]nc(-c3cc(Cl)cc(Cl)c3)s2)C1=O 2325852205 WDYJWPLKVPOWEV-SGTLLEGYSA-N 508.406 4.947 0 50 KJAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3053150 HJEUZRPVUZOBCQ-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3sccc3C)c(N3CCC[C@H](O)C3)nc2c1 12097939 ARPRFGWHFVUSHA-DEOSSOPVSA-N 520.699 4.529 0 50 KJAA COc1ccc(/C=C/C(=O)N2CCC[C@@H](COc3ccc(CN4CCN(Cc5cccnc5)CC4)cc3)C2)cc1 22853082 NBLDGPTWGLPEBJ-ZBGGEJFGSA-N 540.708 4.739 0 50 KJAA COc1ccc(CO[C@@H](CCS(=O)(=O)c2ccccc2)COCc2ccc(OC)c(OC)c2)cc1 43763358 CDLMWKALSAGZEP-DEOSSOPVSA-N 500.613 4.678 0 50 KJAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 59617056 SRFAQIXDNIJILR-UHFFFAOYSA-N 568.504 4.612 0 50 KJAA COc1cc(CN(c2ncc(F)s2)S(=O)(=O)c2cc(Br)c(F)cc2F)cc(OC)c1 1384881510 ANZQJHSRGFHQLN-UHFFFAOYSA-N 523.352 4.736 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)c3cc(CC(C)C)nc(O)n3)CC1)C(=O)NC2 1772705033 OKRLCMAROGPXDA-UHFFFAOYSA-N 725.799 4.683 0 50 KJAA Cn1c(C(=O)NCCNC(=O)C(=O)Nc2cccc(Sc3ccc(Cl)cc3)c2)cc(Br)c1Br 2325838101 FOWNBNCFBQWGQV-UHFFFAOYSA-N 614.747 4.839 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(SC)cc1 1075928 WHLYZQZZTLFRLF-UHFFFAOYSA-N 516.641 4.658 0 50 KJAA C[C@@H](NC(=O)c1cccc(Cl)c1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 59627130 WBDXDZJRKMJZSJ-LLVKDONJSA-N 526.819 4.592 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(O)c(OC)c3)cnc2n1C[C@H]1CCCO1 102393295 ARFHZWPVOVZONQ-OAQYLSRUSA-N 530.581 4.581 0 50 KJAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 102564926 PKIUDYXAMWTJMK-UHFFFAOYSA-N 552.090 4.783 0 50 KJAA CCOc1cc([C@@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccc(OC)c3ncccc23)ccc1OC 245238402 NEXQHAQHOWPHEZ-AYWVHJORSA-N 545.661 4.953 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc(C)cs3)c(=O)cc1[C@H](NC(C)=O)CC2 252549303 RCYGGJPOCWTBQH-HSZRJFAPSA-N 594.734 5.239 0 50 KJAA CC(C)(C)OC(=O)N1CC(C(=O)NCc2nsc3ccc(Cl)cc23)(n2cc([C@@H](O)c3ccc(Cl)cc3F)nn2)C1 2325836650 RHZDPHAMYNOUCQ-QFIPXVFZSA-N 607.495 4.678 0 50 KJAA C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1 98043800 HUFOZJXAKZVRNJ-UHFFFAOYSA-N 555.561 4.784 0 50 KJAA investigational COc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@H]2C(=O)NC(=O)[C@@H]23)cc1 100175269 GYYOOELLBYMAAF-NTNLBHODSA-N 541.603 4.976 0 50 KJAA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccc(OCc2ccccc2)cc1 239433241 XKEYAQVDDHOFAE-NPTXDTCSSA-N 533.580 4.863 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3nc4ccccc4s3)c(=O)cc1[C@@H](NC(C)=O)CC2 409413321 KQLCPKHRIOUJBL-IERDGZPVSA-N 588.686 4.912 0 50 KJAA C[C@@H](Sc1nc(CC(=O)O[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cs1)C(N)=O 2325852857 WLMORPKSHPXYHM-BFUOFWGJSA-N 523.558 4.594 0 50 KJAA C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 20572300 IVOBRLADKBXXIY-CYBMUJFWSA-N 501.026 4.871 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cc(OC)cc(OC)c3)cnc2n1C[C@@H]1CCCO1 102316560 XCBVIWYQVJABNC-QFIPXVFZSA-N 544.608 4.884 0 50 KJAA CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 226844186 XFMFTOKPFCFGTG-XAEBNIDXSA-N 526.596 4.530 0 50 KJAA COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253399209 CROZBFXIENOIOF-XDCSYDRFSA-N 691.730 4.945 0 50 KJAA biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OC)c(OC)c2OC)cc1OC 263586703 XAXOMTLXCYERLO-INIZCTEOSA-N 534.517 4.650 0 50 KJAA biogenic COc1ccc(OC)c(S(=O)(=O)Oc2c(Br)cc(Br)cc2Br)c1 1776002176 JKQNNIGEYJLKQR-UHFFFAOYSA-N 531.016 4.759 0 50 KJAA CC(=O)N[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)N1CCc2cc(Cl)cc(Cl)c2C1 1875346659 KOHTYNFADNLCJJ-OAQYLSRUSA-N 509.231 4.869 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)c1 12056793 ZCFVKNQDZANZLZ-XMMPIXPASA-N 517.669 4.757 0 50 KJAA CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F 43207772 IGUBBWJDMLCRIK-UHFFFAOYSA-N 501.509 4.792 0 50 KJAA in-vivo COCc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1Cc1cccc2ccccc12 55107609 DLWZCCCWFDQGJP-LJAQVGFWSA-N 535.688 4.820 0 50 KJAA CCCCCC[C@H](C)C/C(C)=C\[C@@H](/C=C(C)/C=C/[C@H](O)C(C)(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1)CO 60020731 HEECQDWUNPZALD-KKPJWDTASA-N 606.797 4.582 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(F)c(Cl)c2)C[C@H]1C 888090868 YBJYZDRAOFUUGD-ZIQYAYLKSA-N 616.429 4.631 0 50 KJAA CC[C@@H]1NC(=O)CCCN(C(=O)c2conc2-c2ccccc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857704875 JDUXHXOUXCLVSD-NDEPHWFRSA-N 671.726 4.849 0 50 KJAA CCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)ccc2OC)cc1 2325707077 PATLGZWJPFZNAX-UHFFFAOYSA-N 613.802 4.747 0 50 KJAA Cc1ccc(S(=O)(=O)N2CC3(n4cc(C(C)(C)N5CCN(C(=O)Cc6c(C)nn(-c7ccc(Cl)c(Cl)c7)c6C)CC5)nn4)CC2C3)cc1 2325835788 VALJCHQQNDSAER-UHFFFAOYSA-N 711.720 4.880 0 50 KJAA COc1cc(C(=O)N2CCN([C@](C)(CO)c3ccc(Br)cc3)CC2)ccc1OCC(=O)Nc1ccc(Br)cc1 2325847213 BVOQOYIQWDRKQD-GDLZYMKVSA-N 661.391 4.903 0 50 KJAA O=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325850174 ODLVTLQBMCCVCB-UHFFFAOYSA-N 526.782 4.857 0 50 KJAA O=C(C[C@@H](c1ccc(F)cc1Cl)C(F)F)N[C@@H](Cc1ccc(I)cc1)C(=O)O 2325861250 KLIFRWXSLPYAHM-HOCLYGCPSA-N 525.692 4.635 0 50 KJAA O=C1C[C@H](C(=O)Nc2ccc(F)c(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)c2)c2ccccc21 2325874377 KLQBBBYVXUKLQK-DEOSSOPVSA-N 564.616 4.719 0 50 KJAA C[C@@H]1NC(=O)CN(C(=O)c2nn(C)cc2Cl)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356134119 ZDNBWIHXAHNKJY-IEXUWNMDSA-N 703.250 4.505 0 50 KJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc1OC 836969 BOLGJSQHMZTMLU-INIZCTEOSA-N 541.682 4.879 0 50 KJAA COc1ccccc1N(C[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1 1836732 KVEXYKWIDDPDKL-MHZLTWQESA-N 516.663 4.954 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2914405 ZXMDMEUQTDOQGB-DQARITGZSA-N 589.069 4.759 0 50 KJAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 3051750 GQFOPOAZWNKBCM-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC[C@@H]2CCCO2)cc1 33358295 PVBVLRSSRJNQGK-PZLPMSIKSA-N 525.399 4.784 0 50 KJAA COc1cc(C(=O)c2coc3ccc(OCC(=O)c4ccc(NC(C)=O)cc4)cc23)cc(OC)c1OC 170622163 ILHIHIOXSYNKON-UHFFFAOYSA-N 503.507 4.910 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3nc4ccccc4s3)c(=O)cc1[C@H](NC(C)=O)CC2 206239799 RSQCDGCZFMGELT-HXUWFJFHSA-N 574.659 4.523 0 50 KJAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCCCc3nc4ccccc4s3)cc(c1)-n1ccnc1-2 1857725775 MIQGMAYOXNLPRV-UHFFFAOYSA-N 553.644 4.529 0 50 KJAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 1875253414 HOZPSGYWSJTCJW-UHFFFAOYSA-N 500.848 4.524 0 50 KJAA COC(=O)c1c(F)cc(-n2cc([C@@H]3CCN(C(=O)c4ccc(C)c(N5C(=O)[C@H]6CC=CC[C@H]6C5=O)c4)[C@@H](C)C3)nn2)cc1F 2325830231 CLASINFJJCRURE-JFSTXAPLSA-N 603.626 4.504 0 50 KJAA COc1ccc(C(=O)N[C@@H]2CCCN(c3c(C)cc(Br)cc3C)C2=O)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 2325835691 RIMNSIQBAUVWSR-IUKKYPGJSA-N 606.583 4.667 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccccc2)cc1Cl 1168161 CFLCHFWRQANXHQ-UHFFFAOYSA-N 509.809 4.945 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c(Cl)c(C)nn3C)n2CC(C)C)sc(C)c1C 2758670 IIYYNSILNHMHTL-UHFFFAOYSA-N 525.100 4.882 0 50 KJAA O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 8444783 UTDNFSHITUPIRW-PMPSAXMXSA-N 532.792 4.880 0 50 KJAA Cc1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c(Br)c1 8450826 YXOJZLIZTBMRLH-UHFFFAOYSA-N 508.239 4.892 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1 25581132 CUXLUOPJZYSARC-KOEQRZSOSA-N 505.603 4.926 0 50 KJAA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n32)ccc1OC(C)=O 101129288 ARJULWCVKJDDFB-XDYZZPCYSA-N 626.731 4.947 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCn3ccc4ccc(Br)cc43)c(=O)cc1[C@@H](NC(C)=O)CC2 150653529 DDBMNEKTAQNRRU-VWLOTQADSA-N 663.569 4.809 0 50 KJAA biogenic CC(=O)Nc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c1 226774022 IBMJMEJPOIQNGW-FVSZBFQWSA-N 521.011 4.746 0 50 KJAA CC(=O)Nc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c1 226774031 IBMJMEJPOIQNGW-DJUAPZDMSA-N 521.011 4.746 0 50 KJAA COc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@@H]2C(=O)NC(=O)[C@H]23)cc1 229950355 GYYOOELLBYMAAF-BICWFCKHSA-N 541.603 4.976 0 50 KJAA O=C(NS(=O)(=O)c1cc(Br)ccc1Br)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 2325845547 KLIQORWUVROHBS-FQEVSTJZSA-N 612.727 4.937 0 50 KJAA COc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)cc(OC)c1 1049792 HIVOGBDBGFACRA-UHFFFAOYSA-N 511.625 4.726 0 50 KJAA COC(=O)C1=C(C)N=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(OC)cc1 1220195 ZVCGPVFUTISBHM-QUCCMNQESA-N 501.402 4.502 0 50 KJAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)n2C)c1 2143506 IUXLXHMJBLJPSS-UHFFFAOYSA-N 513.048 4.561 0 50 KJAA Cc1c(I)c(I)c(C)c(I)c1I 150621976 RQSAHEMIEZHMBF-UHFFFAOYSA-N 609.752 4.722 0 50 KJAA COC(=O)c1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)cc1 299786494 KYFVLAOQQMHRJC-PXJZQJOASA-N 580.651 4.574 0 50 KJAA COc1cc(Br)ccc1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 2325837234 GXLIKJPHXHTTKT-UHFFFAOYSA-N 610.933 4.734 0 50 KJAA O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 621953 LXOXXTQKKRJNNB-QFIPXVFZSA-N 513.331 4.826 0 50 KJAA in-vitro Cc1c(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 866672 DYBXOWPMPMRMSB-SJLPKXTDSA-N 502.522 4.655 0 50 KJAA O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl)c1ccccc1Br 1196803 RUTAOJPMFUYQEB-UHFFFAOYSA-N 519.804 4.915 0 50 KJAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 2876806 WTTVVMZDJNBAIM-UHFFFAOYSA-N 579.700 4.780 0 50 KJAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)N(Cc5ccccc5Cl)c5ccccc54)c(=O)n32)cc1 97957654 QWZCMAQIAKENJR-SUUDBTLLSA-N 614.123 4.766 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1 101131143 YKPIECSQOQOSJQ-FJSZTYFPSA-N 564.642 4.790 0 50 KJAA COc1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3cccnc3)C2)c(C)c1C 101344925 ZYEMHGLTCVGVBU-PXJZQJOASA-N 581.683 4.807 0 50 KJAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)C[C@H]12 248010781 IXMFCGISHNRPLY-WIOPSUGQSA-N 526.950 4.809 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@H](CCSC)c3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2 252548824 QMERWRQQLBEGMD-XNMGPUDCSA-N 674.824 4.708 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 253399277 CSWMPCMMHKPGEM-DIYMHVRRSA-N 684.790 4.983 0 50 KJAA biogenic COc1ccc(CCNC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cc1OC 2856679 LQAZTPVBKRMJFN-UHFFFAOYSA-N 514.520 4.790 0 50 KJAA Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3ccc(C)s3)c(N3CCC[C@H](O)C3)nc2c1 12452315 KBKKQSLDZSPIFN-DEOSSOPVSA-N 520.699 4.529 0 50 KJAA O=C(c1cc(-c2ccncc2)nc2ccc(Br)cc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 17356833 AIVYHUSLKPWLDI-UHFFFAOYSA-N 531.410 4.746 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC3CCCCCC3)c(=O)cc1[C@H](NC(C)=O)CC2 252569111 WAMXTLXMRYMBCZ-MHECFPHRSA-N 551.684 4.502 0 50 KJAA COC(=O)C[C@H](c1cccc(Br)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415675 WPBOUSIQDTWLQQ-WXTAPIANSA-N 542.382 4.787 0 50 KJAA biogenic CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(Cc1cc(Cl)ccc1OCCCn1ccnc1)CCCNC2=O 2100534030 QCLBSBOOFRDJEV-MHZLTWQESA-N 624.230 4.638 0 50 KJAA Cc1scc([C@@H](C(=O)NC2COC2)N(Cc2ccc3c(c2)CCC3)C(=O)c2cccc3nc(O)oc23)c1C 2325823199 JKPAGHJSZNNTSH-VWLOTQADSA-N 531.634 4.599 0 50 KJAA C[C@H]1CN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(O)nc3c2)C[C@@H](C)N1Cc1cn(Cc2ncc(-c3cccc(Br)c3)o2)nn1 2325846936 USCMVBTXAPUCOA-SZPZYZBQSA-N 695.578 4.884 0 50 KJAA COc1cc2c(cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)oc1ccccc12 1064870 OLNFPPAKFLOOQI-UHFFFAOYSA-N 503.374 4.616 0 50 KJAA O=C1c2ccccc2S(=O)(=O)N1C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 4420933 WYTYPIFCYGIYJL-OAHLLOKOSA-N 564.255 4.525 0 50 KJAA CC(=O)n1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@]3(C(=O)OCc4ccccc4)CCCN23)c2ccccc21 230044286 NFUKRLRCVZFCOA-HKFRAXQBSA-N 547.611 4.740 0 50 KJAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247709077 HQSIGFXCYUDQCL-LUKWVAJMSA-N 505.361 4.511 0 50 KJAA COc1ccc(-n2c(SCC(=O)NCc3cccc(OC)c3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 252497292 QDANSDTZTNBTBB-UHFFFAOYSA-N 526.618 4.807 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2[nH]1 252523071 BUPBHOKIPDSSHJ-NEGARBDLSA-N 641.769 4.925 0 50 KJAA CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccco1 888088880 VSRCWOOMEVDMGX-AZGAKELHSA-N 577.678 4.743 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(O)c(OC)c1 888089605 RKGDTPBUBRVVGL-DDILOZNCSA-N 569.994 4.923 0 50 KJAA COc1ccc(/C=C/C(=O)O[C@H](c2cncc(Br)c2)C(F)(F)F)cc1S(=O)(=O)N1CCCCC1 1875332973 SWFNNBZQDBPDBO-HSTAZWAASA-N 563.392 4.887 0 50 KJAA CC(C)C[C@@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](CC(C)C)NC(=O)CCC1 2084381585 YNTOABUCLUVAPZ-CYXNTTPDSA-N 681.929 4.633 0 50 KJAA CCOC(=O)C1=C(C)N=C2S[C@@H](Cc3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(OC)cc1 1220149 HQOBZYOPKFTLLE-FPOVZHCZSA-N 515.429 4.892 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl 2920721 ZGOPZFUVDWUDHO-WLJFKGHSSA-N 591.911 4.622 0 50 KJAA CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 59603640 DOSSXOXSHYICBJ-DEOSSOPVSA-N 555.148 4.910 0 50 KJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2Cl)cc1 59626873 FVPMGFHBNLCFOJ-UHFFFAOYSA-N 563.082 4.959 0 50 KJAA Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1 84758235 NCLGDOBQAWBXRA-PGRDOPGGSA-N 546.937 4.510 0 50 KJAA fda COC(=O)c1ccc(CNc2cnc3c(c2)c(NC(=O)c2cccnc2)c(C(=O)OC)n3Cc2ccccc2)cc1 101734214 FMPNDJYMJSJNEO-UHFFFAOYSA-N 549.587 4.917 0 50 KJAA COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)OCC(=O)Nc1cc(Cl)ccc1OC)C2=O 150394067 ICUIROSCSJPSEC-RUZDIDTESA-N 700.528 4.999 0 50 KJAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]1OCc1cccc(c1)O2 952857008 PZSUJXCZBDZUJH-KYJUHHDHSA-N 642.675 4.725 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 1857800732 LDZMUMCSYRCUKX-DQEYMECFSA-N 593.105 4.964 0 50 KJAA Cc1cc(Br)ccc1-n1cc(CN2CCN(C(=O)c3cc4ccccc4n3Cc3ccccc3F)CC2=O)nn1 2325831429 HHLBVAKYGXYUCL-UHFFFAOYSA-N 601.480 4.965 0 50 KJAA Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCN([C@H]4CCCN(C(=O)OCc5ccccc5)C4)C(=O)C3)ccc2C)c(C)c1 2325833808 STOPZSWSBYUPON-LJAQVGFWSA-N 632.783 4.807 0 50 KJAA Nc1c(-c2cn(C[C@H]3[C@H](C4CC4)CCN3C(=O)c3cccn(Cc4ccccc4)c3=O)nn2)cc(F)c(Br)c1F 2325845504 IWESBUYWAJOHNP-CYFREDJKSA-N 609.475 4.719 0 50 KJAA O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 2325846296 CWQYXTGRVCSJHO-XMMPIXPASA-N 649.405 4.979 0 50 KJAA O=C(Nc1ccc(F)c(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)c1)c1ccc2c(c1)OCO2 2325875359 OREJTQDXQYFGSF-AWEZNQCLSA-N 513.884 4.591 0 50 KJAA COc1cc([C@@H](C(=O)Nc2c(C)cccc2C)N(Cc2ccco2)C(=O)c2ccc(-n3cnnn3)cc2)ccc1O 718702 CHFAWMCSAGULHD-NDEPHWFRSA-N 552.591 4.609 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccccc1 2108850 BMPBANDWKJQNPC-CBYYHRJHSA-N 553.011 4.763 0 50 KJAA Cn1c(SCc2ccccc2Cl)nnc1[C@H](O)[C@@H](O)c1nnc(SCc2ccccc2Cl)n1C 2877283 JWGDJJWTHMNQDZ-QZTJIDSGSA-N 537.498 4.602 0 50 KJAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1 100919934 KMEHOZWJMQOLFF-HXUWFJFHSA-N 550.030 4.742 0 50 KJAA CCOC(=O)C1=C(COC(=O)c2ccc(OCc3ccccc3Cl)c(OC)c2)NC(=O)N[C@H]1c1ccco1 136191762 ORYBENYNLQGCBJ-DEOSSOPVSA-N 540.956 4.549 0 50 KJAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccsc3)=NN2C(=O)CN2CCOCC2)c1 170615183 VCRFMIXKFBLPPB-MHZLTWQESA-N 511.651 4.919 0 50 KJAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(Br)c(O)c(OC)c4)[C@H]3C2=O)cc1 245310097 HOPXOLNOZVTPEY-CQOQZXRMSA-N 523.383 4.777 0 50 KJAA CCOc1cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H](C(=O)OC)[C@H]2OC)cc(OCC)c1OC 247652627 OAHKGCZRPCQUJS-FVIXZDAGSA-N 636.742 4.951 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OC)c(OC)c2)cc1OC 263585021 DHNOMUOMJYBEQY-INIZCTEOSA-N 504.491 4.641 0 50 KJAA biogenic COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(O)c(-c3ccccc3)c(=O)oc12 1848442836 LEUITDUIFKUNPN-NRFANRHFSA-N 523.541 4.827 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccc(C)cc2)cc1OC 912940 XEWKFIRHPZHEGN-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc(C)cc1 1170509 ZJSQYIUWPRVIEC-UHFFFAOYSA-N 503.418 4.990 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)cc3Cl)n2Cc2ccco2)sc(C)c1C 2747791 XAFMWHCPMZYCIO-UHFFFAOYSA-N 535.051 4.559 0 50 KJAA CCCCOc1ccc(C(=O)N/C(=C\c2ccc(OC)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 12410710 IEMDFPNTJYNKKD-OOAXWGSJSA-N 512.610 4.880 0 50 KJAA COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 43201898 AAHNBILIYONQLX-QFIPXVFZSA-N 514.483 4.670 0 50 KJAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1OC 226241540 STRYJZHDJLNWCH-NLFFAJNJSA-N 506.356 4.815 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCCc3c[nH]c4ccccc34)c(=O)cc1[C@@H](NC(C)=O)CC2 252536258 HZUPEIUMCOSIEE-WINIVTDRSA-N 598.700 4.504 0 50 KJAA COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253411298 OLHYAHZLKMXUAW-UTONBFNKSA-N 661.704 4.937 0 50 KJAA biogenic Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)/C=C/c1ccccc1)CC(=O)N[C@H]2C(C)C 2356138065 GOKZAGDKTZCXPE-OMAWIDSLSA-N 654.793 4.641 0 50 KJAA O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 710980 YOPKMTSPZIUSQE-UHFFFAOYSA-N 502.228 4.639 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cn(C)nc3C)n2-c2ccc(C)cc2)sc(C)c1C 2758680 OUBGSNSNHRJQHV-UHFFFAOYSA-N 524.672 4.870 0 50 KJAA COc1cc([C@@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2C)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150345903 NLSXUHCUQFTNTE-YTTGMZPUSA-N 651.672 4.688 0 50 KJAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4C)O[C@H]3C2=O)sc2c1CCCC2 229969179 SZKOLGDUOUMZTP-RBZQAINGSA-N 502.592 4.773 0 50 KJAA CCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239173818 OSYIGRZIESSSNH-PNPOHOSWSA-N 519.439 4.614 0 50 KJAA COC(=O)CC[C@@H]1CN(Cc2c(OC)ccc3ccccc23)CC[C@@H]1N1CCN(c2ccccc2OC)CC1 1565529015 GDAKIWLZBHTKSJ-NAKRPHOHSA-N 531.697 4.823 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)N[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)C1 2325843359 CKGLATKDBPCHHC-VXKWHMMOSA-N 628.431 4.950 0 50 KJAA Cn1nc(-c2ccccc2)c2cc(C(=O)N3CCCCN[C@@H](c4ccccc4)CC(=O)NCCC3)sc21 2356162476 KRYGZIZXSRGRRE-XMMPIXPASA-N 515.683 4.765 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1119416 OLDMJPPBJQASDX-UHFFFAOYSA-N 512.628 4.862 0 50 KJAA CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(I)cc2)n1CC 2881065 XLORCZMNXFWWHG-UHFFFAOYSA-N 508.385 4.699 0 50 KJAA COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(OS(=O)(=O)c2cc(Cl)ccc2OC)c(C)c1 1875345686 FUBOKBUJLSUKAE-UHFFFAOYSA-N 533.407 4.854 0 50 KJAA C[C@H](C(=O)N1CC[C@@H](C2CC2)[C@H]1Cn1cc(-c2ccc(Cl)cc2F)nn1)N1C(=O)c2ccc(Br)cc2C1=O 2325830745 PXBMDDITAREEON-NMCNPDOESA-N 600.876 4.812 0 50 KJAA COc1cccc(NC(=O)[C@H](c2ncc(C)n2C)N(C[C@@H]2CC[C@H]2OC)C(=O)c2ccnc(-c3ccc(F)cc3)n2)c1 2325839299 OWBPGJRYSSULIH-KWTBFXGESA-N 572.641 4.580 0 50 KJAA O=C(NC[C@@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 845278 VVOSPSQZFGJDPQ-LBPRGKRZSA-N 503.706 4.740 0 50 KJAA CN(C)S(=O)(=O)c1cc(NCc2ccc(-c3ccco3)cc2)cc(C(=O)Nc2ccc3cn[nH]c3c2)c1 14747788 OFHXKWCRIIQCEQ-UHFFFAOYSA-N 515.595 4.938 0 50 KJAA COc1ccc(OC)c2nc(N(C)C)c(CN(CCCN3CCCC3=O)C(=O)c3cccc(Cl)c3)cc12 20783926 HAGMGTFTYPBLBG-UHFFFAOYSA-N 525.049 4.626 0 50 KJAA COc1c(I)cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)cc1I 85432729 CTRBRDHEPJCPON-ZDUSSCGKSA-N 790.899 4.860 0 50 KJAA biogenic,in-vitro O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NC2CCN(Cc3ccccc3)CC2)CN1Cc1cccc(Cl)c1 102699420 QPLWMTYRJGFBLK-KYJUHHDHSA-N 575.153 4.625 0 50 KJAA O=C(O)c1cc2ccc(Oc3nc(Oc4ccccc4)nc(Oc4ccc5cc(C(=O)O)c(=O)oc5c4)n3)cc2oc1=O 110074729 MBUCHIHOYWFIIO-UHFFFAOYSA-N 581.449 4.858 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(-c4ccccn4)cs3)c(=O)cc1[C@H](NC(C)=O)CC2 252550353 SLLIQSICHBJSJY-HSZRJFAPSA-N 629.739 5.212 0 50 KJAA Cn1c(=O)nc(O)c2c(C(=O)N[C@H](c3cccc(Cl)c3)[C@H]3C[C@@H]3c3ccccc3)cc(C3CC3)nc21 1875346600 IOVYYQATSMATMB-JXALWOEJSA-N 500.986 4.840 0 50 KJAA Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5nc(-c6ccccc6)oc5C)nn4)cc3)c2n1 1875352218 XPDAZZWEUHZNDB-UHFFFAOYSA-N 504.554 4.869 0 50 KJAA C[C@H]1CN(C(=O)c2cc3c(cc2Br)NC(=O)CO3)C[C@@H](C)N1Cc1cn(-c2ccc(Br)cc2Cl)nn1 2325830274 DITFPAOYXZHPEF-OKILXGFUSA-N 638.748 4.512 0 50 KJAA Cc1nccc(-c2ccccc2)c1C(=O)N1CCCC(=O)N(CCC(C)C)CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCC1 2356136405 SPEPYEGZGQNTID-QNGWXLTQSA-N 623.798 4.632 0 50 KJAA C[C@@H]1NC(=O)CN(C(=O)c2cccnc2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356136562 ZKDUCAHIZRSXKG-BYXVTNLJSA-N 665.801 4.513 0 50 KJAA COc1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)cc1O 102135526 TZKJUSCBBGQGCE-VPUSJEBWSA-N 568.640 4.501 0 50 KJAA COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)[C@H](C)c3n[nH]c(=O)c5ccccc35)C4)cc(C)c2c1 102343869 XUJYXXCHLYWCFC-LJQANCHMSA-N 580.641 4.997 0 50 KJAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCC(=O)Nc2nccs2)cc1 1857526221 AEFQLZHJJNGSPX-UHFFFAOYSA-N 517.563 4.586 0 50 KJAA COc1cc2ccc1CNC(=O)C1(CCN(Cc3ccncc3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1857673430 SHVOYLWXDVNITI-UHFFFAOYSA-N 638.721 4.743 0 50 KJAA CCc1nnc(N(Cc2ccc(Cl)cc2)Cc2cnn(C)c2)n1Cc1cccnc1OCC(F)(F)F 1875333262 LHTBHDQJSUVVPL-UHFFFAOYSA-N 519.959 4.819 0 50 KJAA O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1 2325833135 AIPSLKTZNMQIKI-DEOSSOPVSA-N 611.389 4.990 0 50 KJAA C[C@H](Sc1nc(CC(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cs1)C(N)=O 2325852051 QXDHQTOSWXUOJD-LBPRGKRZSA-N 508.547 4.561 0 50 KJAA COc1ccc2c(Cl)c(C(=O)NC(=S)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)sc2c1 2842847 CNMIWELOQNSORR-UHFFFAOYSA-N 539.085 4.947 0 50 KJAA COc1cc(CN(C(=O)c2ccc(C)s2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 11910020 ZAMBKIWKGOZEGT-FQEVSTJZSA-N 513.685 4.763 0 50 KJAA O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 101998692 ICTWNWTXAVZVJT-UHFFFAOYSA-N 590.668 4.530 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 150653068 HKSGAQRDUSWJBC-AAZVVISBSA-N 700.833 4.763 0 50 KJAA biogenic COc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 245241078 XACVTFMMJJSWFJ-ITHJLQSDSA-N 571.037 4.637 0 50 KJAA COC(=O)CN(CCc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1 2325838389 NFFFKOGSVYWHCI-UHFFFAOYSA-N 610.324 4.870 0 50 KJAA COC(=O)C1(n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CCN(C(=O)c2ccc(C)c(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1 2325846459 HOYMOZRHFSAFMP-ZEQRLZLVSA-N 622.509 4.820 0 50 KJAA CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Br 1074773 FNYMXUPRAXYYII-AWEZNQCLSA-N 503.422 4.535 0 50 KJAA Cc1cc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(Cl)cc3nc2N(C)C)c(=O)[nH]c1C 20996844 IBIPNENIAUKADJ-UHFFFAOYSA-N 519.001 4.831 0 50 KJAA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc5ccccc45)c(=O)n32)ccc1OC(C)=O 101129336 DRZSENPWFSPKNA-MIUGUJGPSA-N 570.667 4.522 0 50 KJAA COc1cccc(CN[C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)c1OC 102015754 LXMJGYPBLDEOGC-XCZPVHLTSA-N 582.667 4.804 0 50 KJAA CCOC(=O)C1=C(CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)NC(=O)N[C@H]1c1ccco1 136246752 FCCWOMIJQXJUGJ-QHCPKHFHSA-N 533.585 4.689 0 50 KJAA O=C(c1ccccc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C(=O)c5ccccc5)c3)C(=O)[C@H]42)c1 239433052 XDQQGNXZUDBWGW-IDPSDNDTSA-N 606.634 4.876 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@@H]1C[C@H]3OC(C)=O 257356204 GVIZCQOBODPSLY-GWZOJENFSA-N 504.664 4.887 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(Cc2nc(O)c3ccccc3n2)CC1 263585838 NDDIECMNVNWXSH-FEIPVBSWSA-N 724.859 4.683 0 50 KJAA biogenic Cc1c(CN(C)C(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cnn1C 647265 SOAGYNPQFWFVRO-ZWKOTPCHSA-N 511.346 4.620 0 50 KJAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(COc4cccc(Cl)c4)c3)cc2)nc(OC)n1 679892 FKSNBNCJBFLDJU-UHFFFAOYSA-N 555.012 4.779 0 50 KJAA Cc1ccc(-c2nn(CC(=O)NCc3cc(-c4nn(C)c(=O)c5ccccc45)ccc3C)c(=O)c3ccccc23)cc1 1267833 LZTNMOJSEQRIOW-UHFFFAOYSA-N 555.638 4.911 0 50 KJAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1C 2860119 GSBMMVJZLVOQGK-INIZCTEOSA-N 516.465 4.725 0 50 KJAA CCCCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 11791209 DVYBKLFIKRJXOH-JOCHJYFZSA-N 516.667 4.985 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4c(c3)OCO4)c(=O)cc1[C@H](NC(C)=O)CC2 252537476 LIDRZWHCAFXAAU-NOZRDPDXSA-N 635.739 4.764 0 50 KJAA O=C(c1cccc(N2CCNC2=O)c1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 299783448 ZKRXQBGHBSAVGG-HHHXNRCGSA-N 517.601 4.798 0 50 KJAA O=C(Cc1cccc(Cl)c1)N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1 2325833968 XZIGLRKMBISEAL-VWLOTQADSA-N 606.959 4.676 0 50 KJAA O=C(N[C@H]1CCN(c2ccccn2)C1)c1csc(-c2cccc(S(=O)(=O)NC3CCCCCCC3)c2)n1 2325874365 KBFRPJQGVPWWTQ-QFIPXVFZSA-N 539.727 4.605 0 50 KJAA CCc1ncc(C(=O)N2CCCCN(C(=O)[C@H](C)n3cc(Cl)cn3)CCn3ccnc3-c3ccc(OC)c(c3)OCCC2)cn1 2356134040 UUQVFLIMYABIMT-QHCPKHFHSA-N 635.169 4.556 0 50 KJAA CCOc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c3ccccc3c2=O)cc1OCC 29748591 MEFWMDGRYTVAOM-UHFFFAOYSA-N 632.783 4.703 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 252536367 IGXOBAWLEYMVMI-YIXXDRMTSA-N 645.782 4.589 0 50 KJAA CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(CN4CCNC(=O)[C@@H]4c4ccc(Br)cc4)nnc23)cc1 2325846529 JBDFCEMYKAEXKW-VWLOTQADSA-N 607.896 4.521 0 50 KJAA O=C1CC[C@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)c5cccc(CSc6c(Cl)cccc6Cl)c5)CC4)cc3C2=O)C(=O)N1 2325899757 VKSICZKHCZVPDU-DEOSSOPVSA-N 655.535 4.788 0 50 KJAA COc1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc2-3)cc1 626105 WKQDCTFSMUXYGX-UHFFFAOYSA-N 536.631 4.877 0 50 KJAA CCn1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C(=O)Nc2ccccc2)n1 2794742 OJRBAYMYVSEXSF-UHFFFAOYSA-N 525.329 4.649 0 50 KJAA O=C(NCCN(CCNC(=O)c1ccc2ccccc2n1)C(=O)c1ccc2ccccc2n1)c1ccc2ccccc2n1 2936853 OAWPVTPEYHLUCV-UHFFFAOYSA-N 568.637 4.633 0 50 KJAA C[C@H](NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccccc1 16425807 IVMYDTRPIUCGGK-ROUUACIJSA-N 500.020 4.624 0 50 KJAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 409414254 JOLWXMTTWQXHCN-PBNZBDRISA-N 533.713 4.735 0 50 KJAA biogenic COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(O)c(OC)c1 888089607 RKGDTPBUBRVVGL-GATJZMNISA-N 569.994 4.923 0 50 KJAA CCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1800430654 UYEZFZCJWRHRKE-GOTSBHOMSA-N 624.833 4.669 0 50 KJAA Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCN([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)C(=O)C3)ccc2C)c(C)c1 2325833807 STOPZSWSBYUPON-GDLZYMKVSA-N 632.783 4.807 0 50 KJAA Cc1ccc(Br)cc1C(=O)N(C)CC(=O)N1CCC[C@@](O)(c2cn(-c3ccc(Br)cc3Cl)nn2)CC1 2325835160 GERDGGXDOUFVJO-VWLOTQADSA-N 639.776 4.726 0 50 KJAA Cc1ccc(C(=O)N[C@H](C(=O)NC23CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)(CC2)C3)C(C)C)cc1 2325836392 LOCWKTZPKSKRCZ-DPOXTQSCSA-N 601.496 4.859 0 50 KJAA Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 1108145 XJOMQUYQLCFICZ-QGZVFWFLSA-N 515.518 4.760 0 50 KJAA biogenic CCCCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cnn(C)c2C)C3=O)CC1 14887999 XXZWZTPVNMRKCM-UHFFFAOYSA-N 527.669 4.570 0 50 KJAA Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1 43202455 LAMQVIQMVKWXOC-UHFFFAOYSA-N 516.652 4.974 0 50 KJAA investigational CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)cc1 101128942 NQQXGTCPZDQSDT-GKKFRVOYSA-N 582.707 4.721 0 50 KJAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccc4c(c3)OCCO4)cnc2n1Cc1ccccc1 101801630 FBJBZALDRARZEW-UHFFFAOYSA-N 549.587 4.902 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H](C)Cc3cccnc3)cnc2n1CCCc1ccccc1 102404135 ALBXZHHSXOWVDV-URXFXBBRSA-N 541.652 4.869 0 50 KJAA CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(C)(C)C[C@@H]3C 215820010 LPVYZZMUDCZDQO-FQRWVYRSSA-N 711.926 4.971 0 50 KJAA in-vitro CC1(C)[C@H]2CC[C@]1(C)CN(C[C@H](O)COc1ccc(OC[C@H](O)CN3C[C@H]4CC[C@@](C)(C3)C4(C)C)cc1)C2 248337566 QGHVACNSTKVODF-WGCYCPRVSA-N 528.778 4.682 0 50 KJAA O=C1[C@H]2[C@@H](C(=O)N1OCc1ccccc1)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254854632 MAAOITAGYHEUEQ-CJXLZCLUSA-N 544.045 4.578 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cn(C)c4ccccc34)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616092133 JJAUUNQVNXWVEQ-BHYZAODMSA-N 626.754 4.747 0 50 KJAA Cc1cccc(/C=C/c2cc(C(=O)NC[C@@H]3[C@H](C)N(C)CCN3C)c3cc(Br)ccc3n2)c1 2325855792 OVOMQHDLRIMWSG-GVJDFBGYSA-N 507.476 4.840 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1cc3cc(F)ccc3n1C)CC(=O)N[C@H]2C(C)C 2356136373 RMGNTAIGGNNEHZ-JDJWJRFQSA-N 699.809 4.872 0 50 KJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5c(OC)ccc6ccccc56)CC4)c3C2=O)cc1 20906835 VAIYWPYJVJAJPT-UHFFFAOYSA-N 521.617 4.975 0 50 KJAA CC(=O)Oc1ccccc1-c1nc2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2n1 101129486 VNIWLIOCMVENTD-BUVRLJJBSA-N 584.455 4.906 0 50 KJAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 106385852 WRFWNCVDEVBPJK-QWOIFIOOSA-N 537.620 4.694 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(Br)c2)C[C@H]1C 888088547 FPGHPXCKKPQREF-IPAQCRBRSA-N 642.890 4.601 0 50 KJAA O=C(c1ccc(Cl)cc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 1857800133 KDHAWLYDUNYUIQ-UHFFFAOYSA-N 532.018 4.991 0 50 KJAA CCOc1ccc(-n2c(S[C@@H](C)C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 2325726182 BZAFHKIUBLLKPL-OALUTQOASA-N 531.634 4.914 0 50 KJAA CCn1cc(C(=O)N[C@H](c2cccc(S(C)(=O)=O)c2)c2ccc(C)cc2C)c(=O)c2cc(Cl)c(N3CCN(C)CC3)cc21 2325833671 PUEYIWHEFLYRSP-WJOKGBTCSA-N 621.203 4.966 0 50 KJAA Cc1ccc(-c2cn(C[C@H]3[C@H](C4CC4)CCN3C(=O)c3cc(=O)n(C)cc3Br)nn2)cc1C(=O)Nc1ccccc1 2325835819 VSEHDUNJTZZMAP-FIPFOOKPSA-N 615.532 4.908 0 50 KJAA COc1ccc(NC(=O)c2cc3nc(-c4ccc(OC)c(OC)c4)cc(C(F)(F)F)n3n2)cc1OC 844982 CGEVLXCSXCTIOX-UHFFFAOYSA-N 502.449 4.702 0 50 KJAA CCOc1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 1187252 IZFDSCMKIWZNIO-UHFFFAOYSA-N 535.018 4.599 0 50 KJAA CCOC(=O)c1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)C(C)C)cc1 8440941 KYONINNLRZQQFE-RUZDIDTESA-N 517.582 4.517 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1cccs1 100838654 XMHNBBAMPUVXRC-LMVGNEGFSA-N 603.125 4.984 0 50 KJAA C[C@@H](c1ccc(F)cc1)N1CCC[C@@H](NC(=O)N=c2[nH]nc(-c3cc(Cl)cc(Cl)c3)s2)C1=O 2325852203 WDYJWPLKVPOWEV-KPZWWZAWSA-N 508.406 4.947 0 50 KJAA COC(=O)c1c(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4OC)c(C)c3c2=O)sc2c1CC[C@@H](C)C2 2550118 JGXVLACUFCEOEX-CQSZACIVSA-N 580.688 4.639 0 50 KJAA CN(Cc1cccs1)C(=O)C1CCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)CC1 12165266 LJPLQIPCPDFCPX-UHFFFAOYSA-N 505.615 4.601 0 50 KJAA COc1ccccc1-c1ccc(C(=O)N2CCCC[C@H]2CCO)c(N2CCN(c3ccccc3F)CC2)n1 19146936 BHLCANGFQKDXCO-QFIPXVFZSA-N 518.633 4.600 0 50 KJAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(Br)cc5Cl)o4)[C@H]3SC2)s1 150385926 YHGANNMAJUUPJI-LAUBAEHRSA-N 657.977 4.579 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(O)cc1 888089936 QJKZCLRNEZKQHD-ULMZNUDNSA-N 539.968 4.914 0 50 KJAA CCc1ccc(CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)C(C)(C)Oc3cccc(C)c3)N(C(=O)CC(C)C)CCC2)nc1 1704321518 RPRLVECLBKWYKZ-CDZUIXILSA-N 619.851 4.756 0 50 KJAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(CCC2=C(C)CCCC2(C)C)CCCNC(=O)COc2ccc(cc2)C1 1800430741 WWXVFHMLTYOUNC-PGUFJCEWSA-N 613.840 4.829 0 50 KJAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1[nH]c3ccc(Cl)cc3c1-c1ccccc1)CCCC(=O)NCCO2 1857705868 YYMGLSSAWGSSNG-UHFFFAOYSA-N 559.066 4.958 0 50 KJAA COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(Cl)c3)c2)N2CCOCC2)cc1 1875253548 PDHYUUWMOYGZBY-RUZDIDTESA-N 578.518 4.915 0 50 KJAA Cc1cc(Br)ccc1C(=O)N1CCN(C(=O)c2cccc(-n3cc(CNC(=O)Nc4ccc(Cl)cc4)nn3)c2)CC1 2325831942 UZTXRNNPAMNSCZ-UHFFFAOYSA-N 636.938 4.912 0 50 KJAA CCCCN1C(=O)c2ccc(C(=O)N[C@@]34CC[C@@H](C[C@H]3n3cc(-c5cc(F)c(Br)c(F)c5N)nn3)C4)cc2C1=O 2325836071 BIBIDSBESHUSJI-UECYDZSWSA-N 613.463 4.878 0 50 KJAA CSc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Br)n2C)c1 2858707 HNPORJNRXDYWCE-CYBMUJFWSA-N 520.478 4.521 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2992644 GVUYZHHGFZOWMO-ZFWDJNJRSA-N 563.031 4.749 0 50 KJAA O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCN(c2ccccn2)CC1 3062448 GTAOLZXBOIVIER-UHFFFAOYSA-N 573.074 4.691 0 50 KJAA Cc1cccc(N(C(=O)c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccc(Cl)cc2)c1 6142364 HQPCGSIGXZDWHY-PKTZIBPZSA-N 518.418 4.971 0 50 KJAA aggregator CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)C1 8583557 ZZKFNAVZDIIRTM-NRFANRHFSA-N 567.063 4.749 0 50 KJAA Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)C3=O)cc1Cl 150391866 DPJPJHSIYOLWAU-QGZVFWFLSA-N 626.449 4.572 0 50 KJAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc(OC)cc2)sc2c1CCCC2 245226339 RHERRZJDVNWUSM-HPKXWHFBSA-N 512.672 4.729 0 50 KJAA biogenic,in-vitro COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 252320767 QPHBEJADZCSKCY-CDYSCCHISA-N 673.726 4.724 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253397797 BQLVYKBRVKKALB-QLYBMBBNSA-N 635.802 4.989 0 50 KJAA biogenic COC(=O)[C@]1(c2ccc(Br)cc2)CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 2325838544 SEACBAUHNXBZIG-RUZDIDTESA-N 622.335 4.969 0 50 KJAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(Br)c3)n2-c2ccccc2)cc1 1074602 KCLCEGURRJDSCQ-UHFFFAOYSA-N 552.454 4.699 0 50 KJAA O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3)c2)cc1 3114894 JDOIUWPXDDXJLS-UHFFFAOYSA-N 509.765 4.854 0 50 KJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@@H](CO)C1)C(=O)c1ccc(-n2cccn2)cc1 11814072 PGOGVSOYHVJTSS-OAQYLSRUSA-N 534.060 4.571 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCCc3nc4ccccc4[nH]3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 253535941 WFDHIZCDZIQKHH-GPNASLBKSA-N 627.742 4.535 0 50 KJAA Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)[C@@H](C)Oc4cc(C)ccc4C)CC3)c2)c1 2325837554 PFVQFNNXJYSSSW-JOCHJYFZSA-N 614.562 4.927 0 50 KJAA COc1ccc(C(=O)NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1OC 1111457 NPHJQLKPJZXAIO-UHFFFAOYSA-N 547.662 4.684 0 50 KJAA Cc1cc(-c2ccc(OCC(=O)N[C@H](C)c3nccs3)c(CN3CCOCC3)c2)c2ccccc2n1 14999866 ZOEJAZXQWBLRJO-HXUWFJFHSA-N 502.640 4.755 0 50 KJAA O[C@H](CN1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1)Cn1c2ccccc2c2ccccc21 19854689 SDALHPNZAOPIDL-CLJLJLNGSA-N 532.688 4.942 0 50 KJAA COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12 59627438 ZWAFCDFJGMEUQU-LJAQVGFWSA-N 532.955 4.868 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OCC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 101130709 JELHVOIBESTZEA-ITNPZBTBSA-N 606.741 4.937 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257348271 DATLSYWCILADOV-MAEIPLAPSA-N 504.664 4.887 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCCN(C)C)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443475 VCSPDQLYOVZKTO-GBXCKJPGSA-N 580.678 4.508 0 50 KJAA Cc1cccc(/C=C/c2cc(C(=O)NC[C@H]3[C@H](C)N(C)CCN3C)c3cc(Br)ccc3n2)c1 2325855790 OVOMQHDLRIMWSG-AQFICNGOSA-N 507.476 4.840 0 50 KJAA COc1ccccc1CC(=O)N1CCCCN(Cc2[nH]cnc2C)CCn2ccnc2-c2ccc(OC)c(c2)OCCC1 2356134170 BUGHOASUDXGUDC-UHFFFAOYSA-N 586.737 4.735 0 50 KJAA COc1cc(OC)c(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 3661065 XYOSDAOXFUOESJ-LOSJGSFVSA-N 510.974 4.924 0 50 KJAA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1 5946036 UAYPKQPTXBWJEB-UHFFFAOYSA-N 503.068 4.703 0 50 KJAA COc1cccc(N2CCN(Cc3cc4ccc(SC)cc4n(C[C@H]4COc5ccccc5O4)c3=O)CC2)c1 12209647 JFDQZGKYKIYKSR-SANMLTNESA-N 543.689 4.894 0 50 KJAA C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccccc1 12383873 IVMYDTRPIUCGGK-ZWKOTPCHSA-N 500.020 4.624 0 50 KJAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3cccc(OC)c3OC)cnc2n1Cc1ccccc1 14534957 XNNMKRLSISIORV-UHFFFAOYSA-N 514.582 4.849 0 50 KJAA COC(=O)CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 15072524 MAESTVCIVNORAK-WNCULLNHSA-N 515.620 4.639 0 50 KJAA CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1 43195317 UQRCJCNVNUFYDX-UHFFFAOYSA-N 633.700 4.753 0 50 KJAA investigational CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 59603636 DOSSXOXSHYICBJ-XMMPIXPASA-N 555.148 4.910 0 50 KJAA C/C=C/[C@@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](CC)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C 257354890 DJZCTUVALDDONK-BJIDGEMYSA-N 866.099 4.984 0 50 KJAA O=C(Nc1ccc(-c2n[nH]c(Cc3cc(Cl)ccc3Cl)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328175 CXYZXPXOFHIACO-UHFFFAOYSA-N 570.502 4.852 0 50 KJAA COc1ccc2cc1OCCN(C(=O)c1cc3ccccc3s1)CCCCN(C(=O)[C@@H]1CCC(=O)N1)CCCn1ccnc1-2 2100532876 HTDHTXVINFYQHI-VWLOTQADSA-N 615.756 4.586 0 50 KJAA Cc1cc(=O)n2c(c1-c1ccccc1)SC[C@@H]2C(=O)N1CCC[C@](O)(c2cn([C@H](C)c3c(F)cc(F)cc3F)nn2)CC1 2325844228 BARDXXSFWJGZCR-NFRYOZPQSA-N 609.674 4.989 0 50 KJAA COc1cccc([C@@H]2CCCN(C(=O)c3ccc(Cn4cc([C@@](C)(O)c5ccccc5)nn4)cc3)C2)c1F 2325852660 NYVZGMYSTFXGHM-DJUQAAIZSA-N 514.601 4.750 0 50 KJAA CCOC(=O)c1c(NC(=S)N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2 2071633 MQSJVQXSCUXDOG-HNNXBMFYSA-N 514.928 4.949 0 50 KJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)Cc1ccc(N3CCNC3=O)cc1)C2 11974137 UKUXAPZVVZWSHQ-UHFFFAOYSA-N 503.624 4.577 0 50 KJAA Cc1c(C(=O)N(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]2CCCO2)[nH]c2ccc(Cl)cc12 20784558 MHFREDCVGLDISN-XMMPIXPASA-N 512.050 4.662 0 50 KJAA COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1 22067501 OGNYUTNQZVRGMN-UHFFFAOYSA-N 513.598 4.735 0 50 KJAA in-vivo COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n32)ccc1OC(C)=O 101129291 ARJULWCVKJDDFB-DBHVVYFFSA-N 626.731 4.947 0 50 KJAA COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC[C@@H]2CCCO2)cc1 103403123 PVBVLRSSRJNQGK-GQBVICOWSA-N 525.399 4.784 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2n1C 150653065 BZGRLOREPIUFKS-LROAJGHSSA-N 655.796 4.935 0 50 KJAA biogenic O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(O)cc1 245225695 FELUIYKQARLEKP-LXKXAPTBSA-N 544.576 4.839 0 50 KJAA CCOC(=O)Cc1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)n1 253414359 XFXPCGRCCFALBW-RWVMMXNJSA-N 666.797 4.890 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCc4c([nH]c5ccccc45)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586822 YIIKPFWLWYKDPH-PPHZAIPVSA-N 610.711 4.730 0 50 KJAA biogenic COc1cccc(-n2c(=O)c3ccccc3n3c(SCCNC(=O)c4cccnc4Oc4ccccc4)nnc23)c1 1875351069 JPDJNBNCXDIWKP-UHFFFAOYSA-N 564.627 4.751 0 50 KJAA O=C(c1ccccc1)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)CC1 827072 GILTYBKWFAIRFG-UHFFFAOYSA-N 564.387 4.837 0 50 KJAA Cc1ccc(C(=O)O)cc1N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3cc(C(=O)O)ccc3C)C4=O)cc2C1=O 1210152 LDJUIFAECOZJQL-UHFFFAOYSA-N 560.518 4.968 0 50 KJAA COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc(Br)c1-c1ccccc1 1896022 RTVFIEVWLFRHTR-UHFFFAOYSA-N 530.429 4.671 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(COc4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@H]1c1ccccc1 2108875 VZKZOLMRBHKFRJ-GJFKPFFXSA-N 568.573 4.989 0 50 KJAA Cc1ccccc1CSc1nnc(CCNS(=O)(=O)c2ccc(F)cc2F)n1-c1ccc(F)cc1 15000474 KAGFYODQEWLRJV-UHFFFAOYSA-N 518.586 4.806 0 50 KJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 59595636 RKCDROMPYGLFEZ-UHFFFAOYSA-N 567.509 4.855 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1Br 248259287 UYWXKCLFANPCNP-NGSHPTGOSA-N 547.380 4.995 0 50 KJAA CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1C[C@H](C)CC2 250475619 PQIBBLOREVCMCB-ABFCMXLGSA-N 504.608 4.613 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2n1C 252523155 BZGRLOREPIUFKS-RMKJQZOLSA-N 655.796 4.935 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cccc(N4CCCCS4(=O)=O)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 253395932 ARCDBJQPPUALBZ-JDXGNMNLSA-N 724.902 4.965 0 50 KJAA biogenic CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 253681535 BBNQHOMJRFAQBN-LEQBDWEKSA-N 725.788 4.567 0 50 KJAA COc1cc(CN2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc(Cl)c1OCC(=O)O 1857706405 ISNOVBMQCXRORA-HSZRJFAPSA-N 545.076 4.801 0 50 KJAA CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC[C@H](C(=O)N2CCc3ccc(Br)cc3[C@@H]2CO)C1 1875346384 BZVARBNYDICHSK-MBSDFSHPSA-N 549.893 4.617 0 50 KJAA CN(Cc1ccc(OC2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)cc1)Cc1cnn(C)c1 11971733 VJWCCMXDMBTOGU-UHFFFAOYSA-N 500.565 4.683 0 50 KJAA CC(=O)Oc1ccccc1-c1nc2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)c(=O)n2n1 101130409 SFSMDRWMGUUXEO-WPWMEQJKSA-N 563.639 4.931 0 50 KJAA O=C(NCC1C2CC3CC(C2)CC1C3)c1ccc(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O 101855478 BEHSEUIHDAYAKR-UHFFFAOYSA-N 543.630 4.679 0 50 KJAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 150367677 LXKFWDNLLKDWAS-XNFLFYSQSA-N 639.679 4.556 0 50 KJAA COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)c1 245245605 FBGHUEKBIOLBFZ-POTDNYQPSA-N 559.416 4.865 0 50 KJAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(CCC2=C(C)CCCC2(C)C)CCCNC(=O)COc2ccc(cc2)C1 1800430738 WWXVFHMLTYOUNC-DHUJRADRSA-N 613.840 4.829 0 50 KJAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc4[nH]c5c(c4c3)CCCC5)CC2)c1)Cc1cscn1 12036262 BBWCDPWCPJIPBN-UHFFFAOYSA-N 543.737 4.972 0 50 KJAA O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 12242898 UHORPNZEDFCCNX-UHFFFAOYSA-N 520.564 4.646 0 50 KJAA O=C(CCCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)OCc1ccccc1 16667678 ZTAGNSBWWZPKCI-HKOYGPOVSA-N 521.411 4.860 0 50 KJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1I 59620668 XCQHJDOYBMBBTI-UHFFFAOYSA-N 572.446 4.518 0 50 KJAA Cc1c(NC(=O)c2cc(I)c(I)c(I)c2)c(=O)n(-c2ccccc2)n1C 150368554 QTQITJLMGVQZOC-UHFFFAOYSA-N 685.041 4.551 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3sccc3C)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952865591 SKARJSSUYNMGQG-WUFINQPMSA-N 635.783 4.585 0 50 KJAA COc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2C)cc1 1875351079 KCEQZQALGDBLIH-UHFFFAOYSA-N 541.630 4.563 0 50 KJAA COc1ccc(N2CCC[C@@H](n3cc(CN4CCN(C(=O)[C@@H](Cc5c(C)cc(C)cc5C)C(F)(F)F)CC4)nn3)C2=O)cc1 2325830642 NNVFYVXQRUGTAY-FQLXRVMXSA-N 612.697 4.645 0 50 KJAA C[C@H]1C[C@@H](c2cn(-c3ccc(Br)c(Cl)c3)nn2)CCN1C(=O)c1cnn(-c2ccccc2S(C)(=O)=O)c1 2325830842 RZGLQTNBVPRQNB-IRXDYDNUSA-N 603.930 4.681 0 50 KJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2I)cc1 1515416 GBHCROWFEQNOCR-UHFFFAOYSA-N 559.389 4.737 0 50 KJAA CCn1c(SCCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1Br 2881746 MISDKJNXAWVLSB-HNNXBMFYSA-N 502.438 4.672 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3ccc(C)cc3)c(C)c(N3CCCC3=O)c2C)cc1 3832502 GTOZSYTYTBXLSA-UHFFFAOYSA-N 527.668 4.649 0 50 KJAA O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(C(F)(F)F)cc3)cc21 64858394 SNBVQFYPQBMLQY-FQEVSTJZSA-N 544.551 4.667 0 50 KJAA in-vitro Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3C[C@H](C)N(Cc4cn(C[C@@H](O)c5ccc(C(C)(C)C)cc5)nn4)[C@H](C)C3)n2)n1 2325847281 DQTNJZYLWXYGJW-AWVRMFGXSA-N 605.187 4.895 0 50 KJAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(I)c1 1408541 IYFKDTIVEANQDE-UHFFFAOYSA-N 500.321 4.621 0 50 KJAA COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)/C=C/c5ccccc5Cl)CC4)c3C2=O)c1OC 11787632 BFEIIZUGYIOIEW-BUHFOSPRSA-N 546.023 4.515 0 50 KJAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccco3)C(=O)CCn3ccc(C)n3)cc12 14879443 FANZCBHGYSIZJF-UHFFFAOYSA-N 503.603 4.569 0 50 KJAA O=C(c1cnc2ccccn2c1=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 14979608 OQVJWRCQRKSLNS-UHFFFAOYSA-N 508.553 4.693 0 50 KJAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)CCn2nc(C)cc2C)cc1 20452500 HGGXYPCAXCLYHG-UHFFFAOYSA-N 531.657 4.759 0 50 KJAA O=C(/C=C/c1cccc(F)c1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20453319 BCWDSDONRQNKQC-RBUXCVQISA-N 528.672 4.869 0 50 KJAA COc1ccc(CN(C(=O)c2cccc(F)c2)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 100563754 AYCAUAQMVRPJKO-QFIPXVFZSA-N 511.347 4.571 0 50 KJAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cncs3)cc12 102709580 RTBSGUOIBYPNPR-UHFFFAOYSA-N 532.622 4.880 0 50 KJAA CO[C@]1(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1 256000866 SCDVHQXHQOSKCS-KWKLTRBOSA-N 506.595 4.834 0 50 KJAA in-vitro CO[C@]1(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 256000868 SCDVHQXHQOSKCS-YUCFEETJSA-N 506.595 4.834 0 50 KJAA in-vitro CCOc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccs3)C4=O)C2)CC1 299779129 PWAJMZOFZWPTGV-JOCHJYFZSA-N 558.704 4.508 0 50 KJAA COC(=O)[C@@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 334162445 TVLARSIRFSSNNO-UUSPJJQMSA-N 505.740 4.707 0 50 KJAA C[C@H]1CN(C(=O)c2cnc3sc(Cc4ccccc4)cn3c2=O)C[C@@H](C)N1Cc1cn([C@H](C)c2c(F)cc(F)cc2F)nn1 2325843964 UYSRULKJDANLTK-HSALFYBXSA-N 621.689 4.700 0 50 KJAA CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 2867107 WVJLWMBGJGWZNG-ZDUSSCGKSA-N 552.882 4.944 0 50 KJAA COc1ccc(CCN(C(=O)c2ccc(Cl)cc2)[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 100570662 VSEGLBKYNPUHHQ-QFIPXVFZSA-N 510.949 4.513 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 101124215 HVLWAZLQDZHWJU-URFJJRPFSA-N 590.705 4.968 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3nc(C)cs3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 206245888 PSBGOKOGYHNSKC-HFZDXXHNSA-N 580.707 4.703 0 50 KJAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccc(Cl)cc4N4CCN(c5ccccn5)C[C@H]43)C2=O)cc1 248288228 HMGXSRUEKJVLTR-SVEHJYQDSA-N 530.028 4.572 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2ccc(OC)c(C)c2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 299772604 AEUUWMYQCMZQSX-JYFHCDHNSA-N 533.635 4.988 0 50 KJAA O=S(=O)(NC[C@H](CCO)c1ccccc1)c1ccc(C(F)(F)F)nc1N[C@@H]1C[C@H]1c1c(F)cccc1F 1875350377 KEUCLPPSXAIVBE-SQGPQFPESA-N 541.542 4.791 0 50 KJAA CC(=O)N1CCCCC[C@@H]1C1CCN(c2nccc3ccc(S(=O)(=O)N4CCC(c5cnco5)CC4)cc23)CC1 2325823480 URFNRYRDVGQUGK-MUUNZHRXSA-N 565.740 4.799 0 50 KJAA Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCN(c5ccccc5)CC4)ccc3Cl)CC2)cc1Cl 2325838041 CZKVEDQQKMHFOG-UHFFFAOYSA-N 616.571 4.803 0 50 KJAA Cc1ccccc1OCc1nc(-c2nn(C(C)C)c(=O)c3ccccc23)n(-c2nnc(-c3ccccc3)n2C)n1 2325874242 FOGGXAMZMVLNSN-UHFFFAOYSA-N 532.608 4.908 0 50 KJAA CCCC(=O)N(c1ccc(N(C(=O)CCC)S(=O)(=O)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 822116 TZNOEPWCJLOQQQ-UHFFFAOYSA-N 528.652 4.731 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2189938 VRQZNFIWLWGVPJ-LRUGRNCASA-N 594.645 4.918 0 50 KJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3ccc(F)c(F)c3)cc12 14745634 GHUBSKQIYVDGFG-YJBOKZPZSA-N 500.546 4.877 0 50 KJAA COc1cc(C[C@@H](C)N2CCN(c3cccc4c3C(=O)N(Cc3ccccc3Cl)C4=O)CC2)ccc1O 15000197 SUVMWSCLPWADKE-LJQANCHMSA-N 520.029 4.604 0 50 KJAA CCn1c(CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)nc2cc(C(=O)O)ccc21 150476901 LQXFHTZIKUTEER-UHFFFAOYSA-N 514.611 4.620 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC3CC(C)(C)NC(C)(C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253415068 ZNDUKJHCBIQZEY-BDYUSTAISA-N 654.874 4.822 0 50 KJAA biogenic COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(OC)c(OC)c6)coc5c43)c(=O)n(C)c2c1 409415360 CJIFTLVGXQIRLM-HXUWFJFHSA-N 539.540 4.779 0 50 KJAA biogenic COc1ccc(C(=O)N2CCCCN(C(=O)c3cc(CC(C)C)nn3C)CCOc3cc(ccc3OC)-c3nccn3CCC2)cn1 2100533016 VASVLTCIIGGBLY-UHFFFAOYSA-N 643.789 4.742 0 50 KJAA COc1ccc(OC)c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 1167976 NYLUFPZPVSFKTA-UHFFFAOYSA-N 504.992 4.508 0 50 KJAA O=C(O)c1ccc(N2C(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc(C(=O)O)cc5)cc4)cc3C2=O)cc1 2949341 ZESRCOGMCJVTCM-UHFFFAOYSA-N 543.509 4.509 0 50 KJAA COc1ccc([C@@H](C2=C(O)[C@H](c3ccc(C)cc3)C(=O)NC2=O)C2=C(O)[C@@H](c3ccc(C)cc3)C(=O)NC2=O)cc1CN1CCCCC1 150410991 PTNOMTMZMWBHOP-BQRNWKATSA-N 649.744 4.886 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCc3nc4ccccc4n3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 252540089 OSEZKZKNRVRCBU-NRUKRWIHSA-N 627.742 4.503 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccncc3)c(=O)cc1[C@H](NC(C)=O)CC2 252540532 PKXUKAPTFORUIX-AREMUKBSSA-N 588.705 4.547 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc(O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2 253414707 YHMSDSUTAZNQJP-AHWVRZQESA-N 607.729 4.741 0 50 KJAA biogenic COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(OC)c(OC)c6)coc5c43)c(O)nc2c1 263585881 NNNRPWIDAJWBFK-KRWDZBQOSA-N 541.512 4.886 0 50 KJAA biogenic O=c1nc2s/c(=C/c3ccc(Br)cc3)c(=O)n2c2nc(-c3ccccc3)c(-c3ccccc3)nc12 1875308109 ZDEYAKZSSIGUAK-HMMYKYKNSA-N 539.414 4.704 0 50 KJAA Cc1cc(C(=O)COC(=O)[C@@H](C)c2cc3ccccc3nc2O)c(C)n1C[C@H]1COc2ccccc2O1 1875352683 PHAYXLCSIHLNOU-RXVVDRJESA-N 500.551 4.728 0 50 KJAA COc1ccccc1-n1c(S[C@@H](C)c2nc(=N)[nH]c(=Nc3ccccc3)[nH]2)nc2cc(Cl)ccc2c1=O 2325722321 RDBZKBNJMWOGCZ-HNNXBMFYSA-N 532.029 4.664 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1ccccc1 825897 BTXADSCKJPDGQJ-AWEZNQCLSA-N 528.630 4.704 0 50 KJAA COc1ccc(CN(C(=O)c2ccc(S(N)(=O)=O)cc2)C2CCCC2)cc1OCc1cccs1 12041518 PTDMZGODYZYLEZ-UHFFFAOYSA-N 500.642 4.568 0 50 KJAA O[C@@H](CN1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1)Cn1c2ccccc2c2ccccc21 19854691 SDALHPNZAOPIDL-UIOOFZCWSA-N 532.688 4.942 0 50 KJAA CCOC(=O)[C@]1(Cc2ccccc2)C=CN(C(=O)c2ccccc2)[C@H]2[C@@H]1C2(Br)Br 19908718 RHBCGXBNESURMI-IPJJNNNSSA-N 519.233 4.933 0 50 KJAA COc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@H]32)cc1 245240009 NVFYLAFUQXQLPM-ITHJLQSDSA-N 615.488 4.746 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(OCC(=O)O)cc1 888089267 RIYDMDFDDOOHGU-CHHAYLNHSA-N 598.004 4.672 0 50 KJAA CCN1CCN(C(=O)c2c(-c3ccccc3)noc2C)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724000 GZYITMKVVQCJSE-RUZDIDTESA-N 670.811 4.925 0 50 KJAA Cc1c(Br)cccc1-n1cc(CN(C)CCN(C)C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)c(Cl)c2)nn1 2325832026 XFKBMVHUSIYHFY-UQBPGWFLSA-N 608.368 4.755 0 50 KJAA CN(C)[C@@H]1CCN(Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 14975056 GUXJDYNHDRYMEQ-BHBYDHKZSA-N 502.678 4.860 0 50 KJAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(S(=O)(=O)c1cccc3cccnc13)C2 19228405 MKMIKVGRCYOYBA-DEOSSOPVSA-N 516.619 4.961 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 150409999 JZSQKXIEKYJDTJ-CRCYZHLCSA-N 637.085 4.877 0 50 KJAA CCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239173819 OSYIGRZIESSSNH-SMUKYFJDSA-N 519.439 4.614 0 50 KJAA O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1ccc(OC(=O)c2ccccc2)cc1 245380999 ZYMHYIQZCXBGGN-QWQRAZBHSA-N 519.553 4.725 0 50 KJAA Cc1ccc(C)c(-n2cnc3cc(C(=O)N4CC[C@H](c5cn(-c6nc(N7CCCCC7)nc(N7CCOCC7)n6)nn5)C[C@H]4C)ccc32)c1 2325835741 SWEYOCFGDYNGTO-SXOMAYOGSA-N 661.815 4.643 0 50 KJAA Cc1cc(C)c(N2C[C@@H](C(=O)N3CCCC[C@H]3Cc3cn(Cc4cc(C(F)(F)F)cc(S(C)(=O)=O)c4)nn3)CC2=O)c(C)c1 2325835889 XGOMNUSIANNNRR-OZXSUGGESA-N 631.721 4.651 0 50 KJAA CC[C@H]1CN(C)c2ccccc2CN1C(=O)c1cc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl 2325846930 UMJYEZCMQDIAPK-QHCPKHFHSA-N 608.164 4.834 0 50 KJAA COC(=O)CC[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861436 PPSHAVLYMJRRDR-MHZLTWQESA-N 505.578 4.966 0 50 KJAA O=C(CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1Cc1ccccc1)N1CCOCC1 947755 ZTXLSKSTMZZIPF-UHFFFAOYSA-N 512.056 4.778 0 50 KJAA COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4ccccc4)C(=O)N23)cc1Cl 8609211 RMXFDXWWFSMEIM-NRFANRHFSA-N 504.999 4.922 0 50 KJAA O=C(/C=C/c1cccc(F)c1)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 11973480 MVRVGZLIKKGOAS-ZHACJKMWSA-N 500.618 4.626 0 50 KJAA COc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)c3cccc4c(C)c(C)[nH]c34)cc2c(OC)c1OC 12245192 JIHCQXBQXNFKDZ-UHFFFAOYSA-N 533.673 4.629 0 50 KJAA O=C(Nc1ccc(Br)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239222101 UJIDMSFYPCYVDM-QPOHIBMRSA-N 501.808 4.683 0 50 KJAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@@H]12 245225696 FELUIYKQARLEKP-PDKYLHCFSA-N 544.576 4.839 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N[C@H](CC(C)C)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 252569032 VUUBYMFYNQBUJJ-ZBKJKTKLSA-N 642.757 4.610 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(Cc4ccccc4)[C@H](C(C)C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325838051 DDUIMDNBXNVWQU-PMERELPUSA-N 636.218 4.946 0 50 KJAA CC[C@H](NC(=O)c1c(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)nn2c1CCC2)[C@@H](c1ccc(C)cc1)n1cncn1 2325844810 RIWHJSGWHYHVJO-LWQYYNMXSA-N 709.819 4.746 0 50 KJAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2Br)c1 1212781 OEOQEXDOVGOXQL-HYARGMPZSA-N 509.356 4.654 0 50 KJAA CN(C)c1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1 8856782 NLRHIHDJZKVFOK-UHFFFAOYSA-N 510.376 4.829 0 50 KJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccc(F)c(F)c3)cc12 14745636 GHUBSKQIYVDGFG-MAUKXSAKSA-N 500.546 4.877 0 50 KJAA COc1ccc(/C=C/C(=O)N2CCC(Oc3cccc(CN4CCN(c5ccccn5)CC4)c3)CC2)cc1OC 102615604 NNOOTLCIKNZPBI-ZRDIBKRKSA-N 542.680 4.504 0 50 KJAA Cc1scc([C@H](C(=O)NC2COC2)N(Cc2ccc3c(c2)CCC3)C(=O)c2cccc3nc(O)oc23)c1C 2325823198 JKPAGHJSZNNTSH-RUZDIDTESA-N 531.634 4.599 0 50 KJAA O=C(c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N1CCOC[C@H]1c1cccc(Br)c1 2325838983 FKTDLYNSUQWKLK-SANMLTNESA-N 604.954 4.827 0 50 KJAA COC(=O)[C@@H](Cc1ccccc1Br)NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl 2325847359 GJBYSBLJWBEFFN-DHIUTWEWSA-N 626.356 4.772 0 50 KJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2I)C(Cl)(Cl)Cl)cc1OC 836973 FSPUFPUFKQSRCO-MRXNPFEDSA-N 588.682 4.721 0 50 KJAA Cc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(=O)N[C@@H]3CCS(=O)(=O)C3)CCCC4)sc2c1 8433347 XIBSOYNIYHDEFV-CYBMUJFWSA-N 523.101 4.973 0 50 KJAA O=C(/C=C/c1cccs1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20774084 XNNKMXWQSRRNOQ-ZPIZUECNSA-N 516.711 4.792 0 50 KJAA O=C(Cn1cnc2ccccc21)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 102585110 JMLRMHSPCRZQLX-SANMLTNESA-N 541.671 4.815 0 50 KJAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4OS(=O)(=O)c4ccccc4)[C@H]3C2=O)c1 245309099 AYBMZNQKYRKQDE-JCYYIGJDSA-N 540.597 4.814 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cc(F)ccc3F)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952862489 ACQNEWLBNBIYNR-URLMMPGGSA-N 609.670 4.534 0 50 KJAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3C[C@H](C)N(Cc4cn([C@@H](C)c5ccc(Cl)cc5)nn4)[C@H](C)C3)cc2)C1 2325836414 LXPKGEVANLVBMO-KKGFQHLNSA-N 613.228 4.942 0 50 KJAA CC1(C)CN(C(=O)c2cnc3c(cnn3Cc3ccccc3)c2)[C@@H]1Cn1cc(-c2cc(F)c(Br)c(F)c2N)nn1 2325836487 NWKLNVAQYFGRQA-JOCHJYFZSA-N 607.463 4.912 0 50 KJAA CCCC(=O)CC[C@H](C)[C@@H]1OC(=O)CC=C(C)[C@H](O)C=C(C)C=C[C@H]2C(=O)[C@@H](C=C[C@H](O)C[C@H](O)[C@@H]1C)C(O)=C2C 2332924330 QKLXRUXMYTWQRL-XXUALMHRSA-N 572.739 4.848 0 50 KJAA Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@@H]3CCS(=O)(=O)C3)CC[C@@H](C)C4)c(C)c2cc1C 1111686 KJLWNWUGVFVTDI-CXAGYDPISA-N 514.669 4.714 0 50 KJAA CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 2835623 AHEFHSSOHTZMON-UHFFFAOYSA-N 506.411 4.781 0 50 KJAA COCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1Cl 2842891 FEDULTPQHBCOJR-UHFFFAOYSA-N 509.857 4.856 0 50 KJAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2[nH]nc3c2CCCC3)ccc1OC1Cc2ccccc2C1 12242446 UTMFMPRSTFMPOG-QHCPKHFHSA-N 501.627 4.665 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2c(OC)ccc3ccccc23)CC[C@H]1N1CCN(c2ccccc2F)CC1 14884266 FVHRMURXTWSHHB-RBJSKKJNSA-N 519.661 4.953 0 50 KJAA COc1ccc(OC)c2nc(N3CCN(C(C)=O)CC3)c(CN(C[C@@H]3CCCO3)C(=O)c3cccc4ccccc34)cc12 102684983 ACLMUWMTSUIVOF-SANMLTNESA-N 582.701 4.895 0 50 KJAA COC(=O)[C@@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(C)C 1857525669 TVLARSIRFSSNNO-TVNGBKLMSA-N 505.740 4.707 0 50 KJAA Cc1cc(C(=O)COC(=O)[C@H](C)c2cc3ccccc3nc2O)c(C)n1C[C@H]1COc2ccccc2O1 1875352682 PHAYXLCSIHLNOU-NQIIRXRSSA-N 500.551 4.728 0 50 KJAA Cc1c(NC(=O)c2cccc(NC(=O)N[C@H](c3cccc(C(F)(F)F)c3)c3nc[nH]n3)c2)c(=O)n(-c2ccccc2)n1C 2325850306 ULYMXMAJQYUHCP-XMMPIXPASA-N 590.566 4.785 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(c1Br)N[C@H](c1ccc(Br)o1)C[C@@H]2C(F)(F)F 647204 LVQGMESLWSPDDO-WCQYABFASA-N 580.203 4.942 0 50 KJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c(Cl)c3N2)cc1OC 714926 KZRPADTXGAHOKI-NQIIRXRSSA-N 577.991 4.812 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 2121500 APIVETPVWVWFFQ-DBXPASCUSA-N 512.631 4.659 0 50 KJAA COc1ccc(OC)c(CC(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1 12056921 NWIIBGSXVUSWPR-XMMPIXPASA-N 520.630 4.906 0 50 KJAA COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)Cn2nc(C)nc2C)C2CC2)CCC4)c1OC 14973488 BMTWDDYTVSKFEW-UHFFFAOYSA-N 511.626 4.807 0 50 KJAA CCCCn1c(S)nc(=O)c(C(c2ccc(OC)c(CN3CCN(c4ccccc4OC)CC3)c2)c2c(O)n(CCCC)c(S)nc2=O)c1O 150390599 STPUFGVXILZUMF-UHFFFAOYSA-N 722.934 4.908 0 50 KJAA O=c1c2ccccc2n(C[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n1C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 150519203 DHKFPTJPVPQBFO-ACEXITHZSA-N 778.998 4.699 0 50 KJAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13N=NN(c4ccccc4)[C@]21[C@H]1C=C[C@H]3C1 257359087 YJNOMARBDSJKLG-RJXYRPPHSA-N 557.697 4.892 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3nc(-c4ccccc4)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585075 DWIVKNCVLRYSHT-VWLOTQADSA-N 628.751 4.757 0 50 KJAA biogenic CCCC[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817812 XZAWUDHDVFAZCR-GSDHBNRESA-N 681.929 4.777 0 50 KJAA O=C(N=c1cc(-c2ccccc2)[nH]c2ccccc12)[C@@H]1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 1875351668 FFPCBJVSKYFZRT-MXEOYUIBSA-N 525.608 4.742 0 50 KJAA COc1cc(Cl)cc2cc(C(=O)N3CCCOc4cccc(c4)-c4nccn4CCNC(=O)[C@@H](CC(C)C)NC(=O)C3)oc12 2100533457 PWKIIDJPFDMUPB-RUZDIDTESA-N 622.122 4.530 0 50 KJAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(COc4ccc(Br)cc4)cc3)cc2)nc(OC)n1 689122 IWZMUMUEYDLPQR-UHFFFAOYSA-N 599.463 4.888 0 50 KJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(Cl)c1Cl 1127040 WZNDHPDSPDPNPV-UHFFFAOYSA-N 505.376 4.743 0 50 KJAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c1 1190454 AXCQFLXYDRKFHD-MRXNPFEDSA-N 588.682 4.721 0 50 KJAA COc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 2835568 CMMLIUBQCXPMEG-UHFFFAOYSA-N 503.418 4.596 0 50 KJAA O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 97949367 SXHQLPHDBLTFPM-UHFFFAOYSA-N 549.420 4.722 0 50 KJAA in-vitro CCCN(C)S(=O)(=O)c1cc(C(=O)NCCNC(=O)c2cc(S(=O)(=O)N(C)CCC)c(Cl)cc2Cl)c(Cl)cc1Cl 150406208 SMXVZNWDYCIHJT-UHFFFAOYSA-N 676.472 4.521 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cn4cc(Cl)ccc4n3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1615706241 BGODVZGPGWSGBU-PXJZQJOASA-N 648.160 4.557 0 50 KJAA CCC[C@@]1(O)CCCN(CCc2cn(C[C@]3(CNC(=O)c4cc5c(Br)c(F)ccc5[nH]4)CC34CCC4)nn2)C1 2325831000 XILADRNNUVGRDO-FQLXRVMXSA-N 601.565 4.821 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)Cc1c[nH]c3ccccc13)CCCCN(C(=O)[C@@H]1CCOC1)CCn1ccnc1-2 2356134891 HCJBRLICQKAXSV-AREMUKBSSA-N 599.732 4.539 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)c(=O)n(-c2ccccc2)n1C 1438239 VGFFHTHQBJUDEM-UHFFFAOYSA-N 528.428 4.864 0 50 KJAA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1 2390652 WCDBMVJOULLEIH-MYYYXRDXSA-N 520.618 4.648 0 50 KJAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2 229967523 GOSDQROTNDDOBF-RBZQAINGSA-N 502.592 4.773 0 50 KJAA O=C(c1ccccc1F)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 1857800105 RZIJTDZDSVBAIP-UHFFFAOYSA-N 532.018 4.991 0 50 KJAA CCOc1ccc(-n2c(S[C@@H](C)C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 2325726181 BZAFHKIUBLLKPL-MOPGFXCFSA-N 531.634 4.914 0 50 KJAA Cc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(Cl)ccc4Br)nn3)C(=O)C2)cc1NC(=O)c1ccccc1 2325831960 VJTZNWUAWWGDHB-UHFFFAOYSA-N 607.896 4.729 0 50 KJAA CN(Cc1cscn1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N[C@H]1CCOC(C)(C)C1 12155238 JAYZTGSTIMIPCS-QFIPXVFZSA-N 523.655 4.623 0 50 KJAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1 13810267 INZSPHYZFQYJOQ-BWAHOGKJSA-N 520.618 4.792 0 50 KJAA CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C 85536932 BMQGVNUXMIRLCK-OAGWZNDDSA-N 835.944 4.568 0 50 KJAA biogenic,fda COc1ccc(OC)c(NC(=O)CCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1 252537587 LRNYMPWSLXCQRT-XMMPIXPASA-N 605.688 4.711 0 50 KJAA CN(C)CCn1ncc(C(=O)N[C@@]23CC[C@@H](C[C@@H]2n2cc(-c4cc(F)c(Br)c(F)c4N)nn2)C3)c1-c1ccccc1 2325830376 HJKXAWAJXUHJSX-QFBFHCEGSA-N 625.522 4.907 0 50 KJAA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1COc1ccccc1Br 651535 CYNKWKQVFXAHFL-UHFFFAOYSA-N 501.402 4.938 0 50 KJAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 713997 JYCHGIGHGPECJE-UHFFFAOYSA-N 555.436 4.862 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2ccc(Cc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1 2820004 OUSHWCDFFOETNY-UHFFFAOYSA-N 594.667 4.892 0 50 KJAA O=C1c2cccc(N3CCN(Cc4cccn4-c4ccccn4)CC3)c2C(=O)N1Cc1ccccc1Cl 15000249 ZYZUKJYOQJUXJP-UHFFFAOYSA-N 512.013 4.644 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 150630250 DTCUTZMUNUPZBE-NTNOMAAHSA-N 648.741 4.975 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)c2csc(=NC3CCCCC3)[nH]2)C1=O 1875318277 MUGHWUGCFBCQHB-GOSISDBHSA-N 505.482 4.614 0 50 KJAA CCCCc1nc(CN2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C2)c(Cl)[nH]1 1940197029 NDQVOCMARGCXDB-VQTJNVASSA-N 525.049 4.943 0 50 KJAA CC(C)n1ncc2c(C(=O)OCC(=O)NC(=O)Nc3ccc(Br)cc3)cc(-c3ccc4c(c3)OCCO4)nc21 2325724601 FNQDOYFRQMVCJY-UHFFFAOYSA-N 594.422 4.718 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@H](c4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)C[C@H]3C)CC2)cc1 2325829705 QGPPDGWWCCBCFV-UXHICEINSA-N 626.010 4.637 0 50 KJAA O=C(NCc1cc(Br)nc(Br)c1)c1ccc(Cn2cc([C@@H]3CCN(Cc4ccccc4)C3)nn2)o1 2325831592 KQFZRTFFOIBSAW-LJQANCHMSA-N 600.315 4.759 0 50 KJAA COc1cc2ncn(CCCC(=O)N3CCC(c4cc(Cn5cc(-c6ccc(NC(=O)c7cnn8c(C)cc(C)nc78)cc6)nn5)on4)CC3)c(=O)c2cc1OC 2325832198 BFOJQCTWODCRMK-UHFFFAOYSA-N 771.839 4.807 0 50 KJAA C[C@H]1CN(C(=O)c2cc(CN3CCC[C@@H](n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)C3)on2)CCN1c1nccn2cnnc12 2325835095 DDXJDTHSMVEYHZ-FREGXXQWSA-N 682.793 4.562 0 50 KJAA CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 2867112 AKRXMLPTMRMKPU-UHFFFAOYSA-N 526.819 4.765 0 50 KJAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCc2ccc(OC)cc2)cc1 16382890 AHFIHZRYXGLNND-AREMUKBSSA-N 517.582 4.511 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(SC)cc1 16711813 ZJRYOULSRQLONL-ZMIGGIFCSA-N 500.645 4.673 0 50 KJAA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)c(Cl)c4)c(=O)n32)ccc1OC(C)=O 100840059 NDGJEFPEKNFDMG-FLWFWKMMSA-N 589.497 4.675 0 50 KJAA O=C(c1ccc2c(=O)n(-c3ccccc3)c(O)nc2c1)N1CCC[C@@](O)(c2cn(Cc3ccc(Cl)cc3Cl)nn2)CC1 2325836348 KBORVGILHSLOSH-PMERELPUSA-N 605.482 4.552 0 50 KJAA O=C(c1ccc(=O)n(-c2cccc(Br)c2)c1)N1CC[C@@H](C2CC2)[C@H]1Cn1cc(COc2cc(F)cc(F)c2)nn1 2325844996 WLGLUUJOYRRCMX-RRPNLBNLSA-N 610.459 4.990 0 50 KJAA COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1804747 KVKDOMUIEHYMGK-UHFFFAOYSA-N 551.694 4.619 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 2106222 DQQJRBJHGJMXCH-DQARITGZSA-N 594.611 4.803 0 50 KJAA CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 14210642 QJFSABGVXDWMIW-UHFFFAOYSA-N 568.542 4.705 0 50 KJAA fda O=C(Cn1cccn1)N1CCCC[C@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55099440 WPAMZYXIHVPCNZ-SANMLTNESA-N 522.093 4.709 0 50 KJAA COC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)sc(C(=O)N(C)C)c1C 59895846 YAJYKFWDBFQERW-UHFFFAOYSA-N 590.793 4.601 0 50 KJAA Cc1ccc(N(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1Cl 251156269 OBFLJENJCGJFJA-BDTNDASRSA-N 526.420 4.597 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3ccc4nc(O)c(O)nc4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585149 FPOAATVGDKGTEJ-HOFKKMOUSA-N 657.724 4.683 0 50 KJAA biogenic COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@@H]4c2cc(OC)c3c(c2)OCO3)cc1OC 263586651 WNUOMGBMQLJEKZ-QGZVFWFLSA-N 502.475 4.656 0 50 KJAA biogenic Cc1c(CN(C)C(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cnn1C 647263 SOAGYNPQFWFVRO-ROUUACIJSA-N 511.346 4.620 0 50 KJAA Cc1c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 1176908 ZDWMJWCVTLUJCP-UHFFFAOYSA-N 579.000 4.991 0 50 KJAA CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2n1 1901682 VNIWLIOCMVENTD-IWIPYMOSSA-N 584.455 4.906 0 50 KJAA COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2Cl)C(C)C)n1C 2841018 RNGOVTFYQCUIQG-OAQYLSRUSA-N 502.040 4.643 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1CCCc1ccccc1 14746532 GNZDPLFQTSWCNM-XXBNENTESA-N 522.646 4.535 0 50 KJAA Cc1c(C(c2ccc(I)o2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 59826367 UUDLEBDAWVAVND-UHFFFAOYSA-N 580.426 4.660 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 150410002 JZSQKXIEKYJDTJ-FQKMCRJQSA-N 637.085 4.877 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC 247914493 LXAIVCHHSHJWRD-POTDNYQPSA-N 514.965 4.756 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cc(-c4ccccc4)nn3C)C[C@@H]1NC(=O)CC2 952866823 FIXJJSIWLHUYIG-LMSSTIIKSA-N 566.658 4.750 0 50 KJAA C[C@H](C(=O)N1CC[C@H](C2CC2)[C@@H]1Cn1cc(-c2ccc(Cl)cc2F)nn1)N1C(=O)c2ccc(Br)cc2C1=O 2325830744 PXBMDDITAREEON-NLWZSEAUSA-N 600.876 4.812 0 50 KJAA Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NC[C@]2(Cn3cc(-c4cc(F)c(F)cc4F)nn3)CC23CCC3)c(C)c1 2325836678 RSBOZFAOPWIHEE-YZNIXAGQSA-N 601.695 4.818 0 50 KJAA O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CCN([C@@H]2CCCN(c3ccccc3)C2=O)CC1 2325837522 OQXWYDMVYYBCAG-RUZDIDTESA-N 605.519 4.887 0 50 KJAA COc1ccc([C@H](C)C(=O)NC2(c3ccc(Br)cc3)CN(C(=O)[C@H]3Cc4ccc(Cl)cc4C(=O)O3)C2)cc1F 2325846278 CPJVLGHZMAYZHJ-IVCQMTBJSA-N 615.883 4.989 0 50 KJAA COC(=O)[C@@]1(c2cccc(Br)c2)CCN(C(=O)[C@@H](NC(=O)Cc2ccc(Br)cc2)c2ccccc2)C1 2325846515 IROHTRBUFXSCNO-LSYYVWMOSA-N 614.334 4.955 0 50 KJAA CCc1c(C(=O)N2CCC(c3cc(Cn4cc(Cn5c6ccccc6c6ccccc65)nn4)on3)CC2)cnn1-c1ccc(O)nn1 2325848081 ZVYIITOFZBHBGX-UHFFFAOYSA-N 628.697 4.734 0 50 KJAA CC[C@H](C(=O)N[C@H](C)[C@H](NC(=O)c1sc2ccccc2c1CSC)c1ccccc1)n1cncn1 2325876842 CEIFJXMALWCFRA-OAOOKAIFSA-N 507.685 4.983 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2[C@H]1c1ccccc1Cl 2915292 IRZQTOSRBTZQTR-SJJVXOANSA-N 577.058 4.888 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2)cc1OC 16282201 LLTFLAWDEVWCDO-UHFFFAOYSA-N 519.417 4.852 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 33353295 VPVVULMDDYHICC-VVNKCDPRSA-N 593.455 4.550 0 50 KJAA NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 71296318 CSEPEVFNTFMBAE-UHFFFAOYSA-N 543.571 4.960 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cccnc1OC 263584937 CGHNABITKDSGCA-XGGVPNMNSA-N 604.704 4.732 0 50 KJAA biogenic O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc2oc(Cc3ccccc3)nc2c1 952876175 DQQGPTPDZWEQGK-UHFFFAOYSA-N 509.653 4.627 0 50 KJAA O=C(CCc1ccccc1-n1cc([C@@H](O)c2ccc(Cl)cc2F)nn1)N1CCC(Cn2cc(Br)cn2)CC1 2325830660 OAYUXURGITVPJP-MHZLTWQESA-N 601.908 4.972 0 50 KJAA Cc1cc([C@@H](C)n2cc(CN3CCN(C(=O)c4c(C)c5cc(Br)ccc5oc4=O)CC3=O)nn2)ccc1Br 2325848586 KQONHVGUKYUXPM-QGZVFWFLSA-N 643.336 4.620 0 50 KJAA C[C@@H](Sc1nc(CC(=O)Nc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)cs1)C(N)=O 2325851674 GHYIMWDIYQGHLR-CYBMUJFWSA-N 519.574 4.707 0 50 KJAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccccc2)c1 15769595 OBPUOEDPCHOCNA-UHFFFAOYSA-N 520.392 4.742 0 50 KJAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5ccc(Cl)c(Cl)c5)cnc4c23)CO1 18130700 ZLZALCQAOCKIFM-UHFFFAOYSA-N 517.438 4.990 0 50 KJAA COc1cc2c(cc1OC)CN(C(=O)CCCNc1ccc3c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)CC2 150653496 GFTHNNOXOSEUNT-MHZLTWQESA-N 645.753 4.657 0 50 KJAA biogenic O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NC[C@@H]1CCCN2CCCC[C@H]12 253409542 LZCHDIAUDKCJSX-FATZWSQISA-N 514.670 4.743 0 50 KJAA biogenic CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCC(C)C 888088503 CRNMXYWRBGWZGC-AZGAKELHSA-N 567.727 4.996 0 50 KJAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NC[C@@H](O)c2ccc(O)cc2)cc1 1857526477 IYRSPEVCKCKWEE-HSZRJFAPSA-N 513.546 4.930 0 50 KJAA Cc1ccc(OCc2cc(C(=O)N3CCCNC(=O)CC[C@@H](c4ccccc4)CCNC(=O)C3)oc2C)cc1 1875241462 SEWMGDJLGQZQDZ-RUZDIDTESA-N 531.653 4.508 0 50 KJAA COc1ccc2cc1OCCN(C(=O)c1ccccc1OC)CCCCN(C(=O)c1ccccc1-n1cncn1)CCCn1ccnc1-2 2356135225 UQHAFMRIVTVQJX-UHFFFAOYSA-N 649.752 4.996 0 50 KJAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cnn1C 674196 LWNHUSFHLDVUPT-GJZGRUSLSA-N 531.764 4.931 0 50 KJAA COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NC[C@H](O)c3ccccc3)c3ccc(OC)cc3)n2)cc1 2709039 FKDORTKGYLMYKX-BJKOFHAPSA-N 504.612 4.562 0 50 KJAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12 241338638 MCQJXXZRIXGSNV-QBDZZYRMSA-N 544.576 4.839 0 50 KJAA CC[C@H](C)[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817367 CQYFQOINERNYSB-CFRBSIFHSA-N 681.929 4.633 0 50 KJAA CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@H](C)C1 2325832733 PNWKLDYCGKHIHO-BCHFMIIMSA-N 634.543 4.979 0 50 KJAA CSc1nc(-c2ccc(F)cc2)nc(C)c1C(=O)N[C@@H]1CCN(Cc2cn(-c3ccc(F)c(Br)c3)nn2)C1 2325899431 DPMDGVHGMULZHG-GOSISDBHSA-N 600.493 4.800 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2992269 IZAFZSPEXDLPSV-BQKWAYIGSA-N 563.473 4.723 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)c1ccccc1 3130855 VYHCCRLQMJGYFV-AWEZNQCLSA-N 528.630 4.704 0 50 KJAA COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1CN(C[C@@H]1CCCO1)C(=O)c1cc(C)nn1C 11880818 ATIDYWDKBHUAHR-NRFANRHFSA-N 530.625 4.791 0 50 KJAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2ccc(Cl)cc2Cl)o1 24302711 UGOIWTXMBPABLA-UHFFFAOYSA-N 524.397 4.867 0 50 KJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCCc2ccccn2)CC1 101346036 UQORDMPWGRRQIY-BHBYDHKZSA-N 576.185 4.895 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)nc1 253403918 HOIMJLSDEXEMFS-RWVMMXNJSA-N 604.704 4.732 0 50 KJAA biogenic CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc4ccc(OC)cc4)NC(=O)CCC3)c2c1 1704327843 HVSLJRLIZPKTPY-FKAPRUDGSA-N 668.791 4.824 0 50 KJAA Cc1cc(O[C@@H](C)C(=O)N(CCC(=O)O)Cc2cc(Br)c3c(c2)OCCO3)ccc1C(C)C 1875342858 KKMVWPHSAQVUAX-KRWDZBQOSA-N 520.420 4.923 0 50 KJAA O=C1C[C@@H](C(=O)Nc2ccc(F)c(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)c2)c2ccccc21 2325874378 KLQBBBYVXUKLQK-XMMPIXPASA-N 564.616 4.719 0 50 KJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(-c4nc5c6cnn(-c7ccccc7)c6ncn5n4)c3N2)cc1 2802492 XJRVCYSPGZGIGK-LEWJYISDSA-N 531.502 4.996 0 50 KJAA O[C@H](CN1CCCCC1)Cn1c2ccc(I)cc2c2cc(I)ccc21 4256475 XBSCNVFMRDPHJM-MRXNPFEDSA-N 560.217 4.851 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8440609 KSKZGMRIMAZNIN-GVMLUORFSA-N 565.047 4.729 0 50 KJAA O=S(=O)(c1ccc(Br)s1)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1 12376915 UUSLYQOFSXCCQI-UHFFFAOYSA-N 515.458 4.632 0 50 KJAA CCOc1cc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3cccs3)C4=O)CC2)ccc1OC 12455280 HLVDEBXRGLFPPX-IBGZPJMESA-N 505.640 4.835 0 50 KJAA O=S(=O)(c1cccc2nsnc12)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 14959704 MHOZZYXGNZGLOX-HXUWFJFHSA-N 515.682 4.744 0 50 KJAA COc1ccc(CN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)CC2)c(OC)c1OC 17356830 XPBPUSHVNFQNMN-UHFFFAOYSA-N 533.028 4.934 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2 252533011 FRUFFSVEDLVYLY-AREMUKBSSA-N 588.705 4.547 0 50 KJAA CC(C)(C)OC(=O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)[C@@H](Cc2ccccc2)C1 1772572701 ZCLTTXIIPQGUKN-FQEVSTJZSA-N 531.535 4.976 0 50 KJAA CCOc1ccc(-n2c(S[C@H](C)C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 2325726184 BZAFHKIUBLLKPL-RTBURBONSA-N 531.634 4.914 0 50 KJAA CCc1ccccc1N(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccccc1 1186083 BCUGRILVGDVNTH-UHFFFAOYSA-N 520.392 4.688 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1CCCc1ccccc1 14746531 GNZDPLFQTSWCNM-WMZHIEFXSA-N 522.646 4.535 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 100534144 JFQQGOBBNAXTMX-FCVOFCDTSA-N 619.095 4.768 0 50 KJAA CC1=C(C(=O)Oc2ccccc2)[C@]2(C)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]12 252427934 KZDLKMWEDTZECQ-ORWFHEKVSA-N 574.633 4.787 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nccs1 252552611 UXXWTMGFHUGNFG-ZUTJGWLVSA-N 580.707 4.785 0 50 KJAA COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccc(C)cc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O 653874539 IPNJQCVHNPGYOX-UHFFFAOYSA-N 680.801 4.836 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)C2(N)CCCC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772816804 BTWZYOSYFMIDID-DQEYMECFSA-N 679.913 4.531 0 50 KJAA COC(=O)C1=C(C)N=C2S[C@@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)cc1 1220194 ZVCGPVFUTISBHM-AZUAARDMSA-N 501.402 4.502 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)sc2c1CCCC2 59626659 CSLVSYQSVQKGPX-UHFFFAOYSA-N 576.144 4.601 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cc(C(=O)NC)ccc1OC 263586277 SBTSFMLINMGVOJ-RNUBLEDQSA-N 660.768 4.697 0 50 KJAA biogenic CCn1cc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)cn1 1775982754 XXEWMHSCIKJRGT-UIOOFZCWSA-N 690.896 4.789 0 50 KJAA CN(C(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1)[C@@H]1CCc2cc(Br)ccc2C1 2325833301 FSKZUYVZSMZRTM-HSZRJFAPSA-N 618.981 4.912 0 50 KJAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2C[C@H](C)N(Cc3cn(-c4cc(Cl)ccc4Br)nn3)[C@H](C)C2)C(C)C)cc1C 2325836696 SNTBUMGNPJRGEI-ISCCLHIJSA-N 652.059 4.724 0 50 KJAA Cc1ccc([C@H](CNC(=O)CN(C)c2nc3ccccc3s2)NC(=O)c2csc(C(F)F)n2)cc1 2325877028 HRXLUGMJZJHJQG-KRWDZBQOSA-N 515.611 4.723 0 50 KJAA O=C(c1ccccc1)N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)CC1 714875 DQRPVUSBQPHQSC-NHCUHLMSSA-N 562.390 4.904 0 50 KJAA COc1cc(CN(C(=O)CN2C[C@@H](c3ccccc3)CC2=O)C2CC2)ccc1OCc1ccc(F)cc1 11881743 UMILLKZJRLEKSS-DEOSSOPVSA-N 502.586 4.920 0 50 KJAA Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)N(Cc3cc(F)ccc3F)C2)n1 101797012 IUUVODAZHJEKCV-GJZUVCINSA-N 541.643 4.595 0 50 KJAA CC(C)(C)OC(=O)N1CCC(n2nnc(C(=O)N3Cc4ccccc4C[C@H]3C(=O)NCCc3ccc(F)cc3)c2C(F)F)CC1 1875340283 UJUBXPQEGJJMLW-VWLOTQADSA-N 626.680 4.853 0 50 KJAA CC[C@@](C)(c1ccc(F)cc1)n1cc(CN2[C@@H](C)CN(C(=O)C3CN(C(=O)Nc4cc(Cl)ccc4OC)C3)C[C@H]2C)nn1 2325835671 RBSBOUUPMWYALM-LPYUBCQDSA-N 612.150 4.838 0 50 KJAA C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)[nH]1 67514819 PWRQGTROBCUBKZ-KRWDZBQOSA-N 509.532 4.907 0 50 KJAA CCOC(=O)C1=C(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@@H]1c1ccco1 138429348 JAQTTZRYUGFMPY-WUZNFDRSSA-N 544.589 4.622 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3n[nH]c(CCC4CCCC4)n3)c(=O)cc1[C@@H](NC(C)=O)CC2 253411456 OQBKMNDTYUDCES-VWLOTQADSA-N 632.762 4.935 0 50 KJAA biogenic COc1ccc2cc1OCCCCN(C(=O)Cn1c(=O)oc3ccccc31)CCc1c([nH]c3ccccc13)C2 1857699053 GHFYYMHVBVBGEQ-UHFFFAOYSA-N 525.605 4.919 0 50 KJAA CN(CCN(C)C(=O)[C@H]1CCC(=O)N1Cc1ccc(Br)cc1)Cc1cn(-c2ccc(Br)cc2Cl)nn1 2325830279 DLVRUOUSXNEQID-HSZRJFAPSA-N 638.792 4.527 0 50 KJAA C[C@@H]1C[C@H](c2cn(-c3ccc(Br)c(Cl)c3)nn2)CCN1C(=O)c1cnn(-c2ccccc2S(C)(=O)=O)c1 2325830841 RZGLQTNBVPRQNB-IAGOWNOFSA-N 603.930 4.681 0 50 KJAA CN(Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1Br)C(=O)C(=O)N1CCN([C@H]2CCCN(C3CCOCC3)C2=O)CC1 2325846042 XWNQNPCHAUPGLV-MHZLTWQESA-N 682.443 4.821 0 50 KJAA COc1cc(C(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc(OC)c1OC 1193786 UUSJOKYTDLYSGY-KRWDZBQOSA-N 527.257 4.779 0 50 KJAA COC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cc(Cl)ccc1OC)C(F)(F)F 3619708 FETWTFSLDOIBAQ-KRWDZBQOSA-N 515.794 4.912 0 50 KJAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1coc2ccccc2c1=O 12002867 QNEGTJYRSBVMED-NOZRDPDXSA-N 518.610 4.992 0 50 KJAA CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc12 95763200 ASVHIXQPSDYYMK-UHFFFAOYSA-N 547.677 4.631 0 50 KJAA COc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(OC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1 150430925 XWXRKVHVKPWJSC-ONEGZZNKSA-N 638.676 4.872 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252522902 BJHGCTNHKSQPSO-IXCJQBJRSA-N 698.883 4.912 0 50 KJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(C/C(Cl)=C/c5ccccc5)CC4)c3C2=O)cc1OC 824603750 CFGGGOQYSLLEFL-QJOMJCCJSA-N 532.040 4.902 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1cccc(O)c1 888090192 HTWKRMYYGFDREF-QGRLGOIZSA-N 539.968 4.914 0 50 KJAA O=C1NCCCOc2cccc(c2)[C@H]2c3ccc(cc3CCN2C(=O)c2ccncc2)Oc2ccc(O)c1c2 952862457 NXWRPDURWBXCDM-LJAQVGFWSA-N 521.573 4.880 0 50 KJAA C[C@@H]1CC[C@H](C(=O)N2CCOC[C@@H]2c2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 2325835704 ROVPWFRODKPHDO-XXNRUYNMSA-N 602.906 4.979 0 50 KJAA O=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)c1ccc(C2(F)COC2)cc1 2325874192 DFMPKPUNDGBLIT-UHFFFAOYSA-N 584.622 4.857 0 50 KJAA C[C@@H]1CCCN2C(=O)c3cc(ccc3Cl)S(=O)(=O)N(c3ccc(Cl)cc3)CC=CCC3(CCNCC3)C(=O)NC[C@@H]12 2325894095 XJRMWYMGNYOJNF-ZBLYBZFDSA-N 619.615 4.875 0 50 KJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 647338 YYAULJXDDKSICJ-ZFWWWQNUSA-N 531.402 4.990 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)cc1OC 1207010 MNJZEILCQJBTLC-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA O=C(CC(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1)Nc1ccc(C(=O)NCc2ccccc2)cc1 16425200 DQUKYPVUVFWBAG-UHFFFAOYSA-N 520.589 4.514 0 50 KJAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 16448111 KEJLXFKTLSIYRJ-KRWDZBQOSA-N 500.020 4.946 0 50 KJAA CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1 33353617 AMMWBZTVAROQLG-UHFFFAOYSA-N 547.656 4.945 0 50 KJAA CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)COC1(C)C 101683634 SCQJDNYUMSKATK-IZZNHLLZSA-N 595.693 4.637 0 50 KJAA COc1cc(CC(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)cc(OC)c1OC 102366411 FYLMSZORNJWYAJ-UHFFFAOYSA-N 550.656 4.934 0 50 KJAA Cc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1cccc(Cl)c1 170618164 RPYUZNULZFIREA-QHCPKHFHSA-N 504.033 4.560 0 50 KJAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239173887 OWCWMOYRZUFRIP-VGXLOUMRSA-N 509.389 4.595 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OC)c(OC)c2)cc1OC 263585022 DHNOMUOMJYBEQY-MRXNPFEDSA-N 504.491 4.641 0 50 KJAA biogenic COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(C(=O)c3ccccn3)CC1)Oc1ccc(cc1)OCCNC2=O 1857689082 ZVUYUJAZEONVDS-UHFFFAOYSA-N 640.668 4.514 0 50 KJAA C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)N4CC(F)(c5cn([C@@H]6CCCN(c7ccc(Br)cc7)C6=O)nn5)C4)cn1c23 2325835445 LKRHGVFTCQHMFF-MZNJEOGPSA-N 637.485 4.691 0 50 KJAA COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc23)cc1OC 1209673 KNECNFLLPOJRFI-UHFFFAOYSA-N 502.449 4.702 0 50 KJAA O=C(COc1ccc(Cl)cc1Cl)Nc1nonc1NC(=O)COc1ccc(Cl)cc1Cl 2849174 UAEMIIQLZWLJBW-UHFFFAOYSA-N 506.129 4.718 0 50 KJAA O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCC1CCCCC1 12245164 YRKGRYKXLWRLPO-LITSAYRRSA-N 521.725 4.710 0 50 KJAA COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc(OC)c1OC 22017522 UBARRXXIBVZBJQ-SQJMNOBHSA-N 505.640 4.970 0 50 KJAA O=C(N[C@H](Cc1ccccc1)C(=O)N1CCOCCOCCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CCOCC1)OCc1ccccc1 150392220 SRXNQYSDBJZFEK-XRSDMRJBSA-N 780.919 4.782 0 50 KJAA O=C(Nc1nc(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1F)c1ccccc1 150662459 NISAZOWHBNOMAT-SAHGSRCJSA-N 677.641 4.840 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 247914496 LXAIVCHHSHJWRD-XPGKHFPBSA-N 514.965 4.756 0 50 KJAA CC(C)Oc1ccccc1[C@@H](C)Nc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CCc2ncncc2C1 2325822977 ACGXKBOKRWCYMM-MRXNPFEDSA-N 521.565 4.598 0 50 KJAA CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 1119366 IGSPHFQVNUUYOO-INIZCTEOSA-N 516.465 4.899 0 50 KJAA Cc1ccc(N(Cc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)S(C)(=O)=O)cc1C 1141438 ZFJSQIDBMGLMPH-UHFFFAOYSA-N 512.075 4.885 0 50 KJAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCCN(C)C)cc1 1823666 IFTAUFOEDCOUKF-HAVVHWLPSA-N 510.432 4.856 0 50 KJAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1-c1ccccc1 2859646 CITFNMMEPAMKJJ-UHFFFAOYSA-N 518.595 4.982 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 2992474 JOIXYTRDALZLIA-RISWYLRJSA-N 565.047 4.729 0 50 KJAA O=C(O)c1cccc(NC(=S)N[C@@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)c1 3051692 YUXHYILWYMAIBQ-OAHLLOKOSA-N 525.639 4.560 0 50 KJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc(F)cc3)cnc2n1CCc1ccccn1 14542327 IISGREBXPMUPBE-UHFFFAOYSA-N 501.562 4.950 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cccc(Cl)c3)c2=O)=N1 16700594 NRIKZOCIFMIOKG-XOYGFPHKSA-N 507.036 4.694 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)[C@H]2OC(=O)c1ccccc1 17654728 UFCGDBKFOKKVAC-VLPWJMHXSA-N 536.577 4.958 0 50 KJAA biogenic O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2)C(=O)N1c1c(F)c(F)cc(F)c1F 229873610 LOFWZMFPNNZYQC-CYSDGLOUSA-N 629.368 4.677 0 50 KJAA CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CCN([C@@H]3CCCN(Cc4ccccc4)C3=O)CC2)ccc1Cl 2325832859 SIZOKMZJIIGCDQ-HHHXNRCGSA-N 615.583 4.768 0 50 KJAA Cc1ccccc1C(=O)N1CCC[C@H](C(=O)NC2CC(CCn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)C2)C1 2325836481 NTLGLKCSCPNIAE-XBMUEBEBSA-N 601.496 4.714 0 50 KJAA CCc1nn(CC(=O)N2CCC[C@@](O)(c3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)CC2)c(=O)c2cc3sccc3n12 2325836791 VFDDVOLWJCMUSN-SANMLTNESA-N 620.950 4.714 0 50 KJAA O=C(N[C@@H]1CCCN(Cc2cn([C@@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C1)c1ccc(=O)n(-c2cccc(Cl)c2)c1 2325844686 NYBRIXLMVGPZCC-UFHPHHKVSA-N 664.992 4.607 0 50 KJAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1 1134538 RZFPZRNOZTUBMW-UHFFFAOYSA-N 579.700 4.739 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1 2059808 DDUAOQKIQXNVSN-KEBLUXQBSA-N 546.652 4.569 0 50 KJAA COc1ccc(CC(=O)Nc2cc(NC(=O)Cc3ccc(OC)cc3)cc(C(=O)NC(C)(C)C)c2)cc1 8861268 OOKGBBPGSQVIGO-UHFFFAOYSA-N 503.599 4.595 0 50 KJAA COc1cc(C[C@H](C)N2CCN(c3cccc4c3C(=O)N(Cc3ccccc3Cl)C4=O)CC2)ccc1O 15000200 SUVMWSCLPWADKE-IBGZPJMESA-N 520.029 4.604 0 50 KJAA CCCCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 15746564 YWSVOANFEAHAPH-FQEVSTJZSA-N 516.878 4.985 0 50 KJAA Fc1c(F)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(F)c1[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169816924 KPQYAOUEZWNPIB-UHFFFAOYSA-N 666.866 4.998 0 50 KJAA CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)Oc1ccccc1 199979312 WVORGVRHMQFKTN-MAQFKCRKSA-N 798.695 4.798 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252536473 IREXLBYIZXPNNP-AREMUKBSSA-N 652.789 4.571 0 50 KJAA Cc1cc(Br)c2c(c1)CN(C(=O)c1ccnc(C(=O)NCCCn3cc([C@@H](O)c4ccc(Cl)cc4F)nn3)c1)CC2 2325836159 FGOSANGUELGTBP-MHZLTWQESA-N 641.929 4.637 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)C1=O 2325838050 DDOLYEVLIBJWHR-QFIPXVFZSA-N 623.891 4.770 0 50 KJAA CCNC(=O)[C@H](c1cccc(OC(F)(F)F)c1)N(C(=O)c1cn(CC(F)(F)F)cn1)[C@H]1c2ccccc2C[C@@H]1OC 2325851061 OFXNWPYGMKNTNG-VABKMULXSA-N 584.517 4.976 0 50 KJAA C[C@@H](Sc1nc(CC(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cs1)C(N)=O 2325852050 QXDHQTOSWXUOJD-GFCCVEGCSA-N 508.547 4.561 0 50 KJAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4[nH]c(-c5ccccc5)nc4C)C3)CN1C(=O)CC2 2356139906 MCUUJNCAUZUJIE-OYFGVDPJSA-N 627.786 4.557 0 50 KJAA COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c(OC)c1 1122491 BYXUWTFXCKZIPD-UHFFFAOYSA-N 526.416 4.840 0 50 KJAA CC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)cc(C(=O)NC(C)(C)C)c2)cc1 8683686 VLRLGHXVWKZSTD-UHFFFAOYSA-N 531.565 4.570 0 50 KJAA COc1ccccc1-c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c(N(C)C[C@@H]2COCCO2)n1 11976803 WQCALVVKNYNFMZ-XMMPIXPASA-N 536.717 4.527 0 50 KJAA O=C(NCc1ccccc1Cl)c1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)[nH]c1=O 12325874 PYCIMWGBCVWPLK-NJIBMQBXSA-N 506.046 4.611 0 50 KJAA CCOC(=O)C[C@@H](NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)c1ccccc1Cl 12413265 AHPBUKHSWXGMNS-GOSISDBHSA-N 519.834 4.512 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1Cc1ccccc1 14536303 PHXLTJCRRLFMRK-KXBFYZLASA-N 504.509 4.742 0 50 KJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4sc(=O)n(-c5ccccc5)c4Cl)N(c4ccccc4)O[C@H]3C2=O)c1 229986248 OOMMYEXRWKFMJF-FDFHNCONSA-N 517.994 4.912 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCOC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252550632 SVZSFUWUMPVAOH-AREMUKBSSA-N 597.753 4.767 0 50 KJAA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(O)c(-c3ccc(OC)cc3)c(=O)oc12 1848442646 DHDOUCCVPBSUNI-JOCHJYFZSA-N 553.567 4.836 0 50 KJAA Cc1noc(C)c1CCC(=O)N1C[C@@H]2c3cccc(c3)OCCN(C(=O)c3cc4ccccc4s3)CCCNC(=O)[C@H]2C1 1875241829 FPBRSJQRPNMYCF-IZLXSDGUSA-N 600.741 4.722 0 50 KJAA COc1cc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc(OC)c1OC 1193967 CLJVKIIUYMDMNP-QHCPKHFHSA-N 511.372 4.659 0 50 KJAA CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc(OC)cc3)c(C(=O)OCC)c2C)cc1 8425706 XBYLSEYVIAOERQ-UHFFFAOYSA-N 510.568 4.923 0 50 KJAA COc1ccc(CNC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC 150653006 FUIDTWAFFIPWOV-BDYUSTAISA-N 665.809 4.730 0 50 KJAA biogenic O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 245240020 JSQUVSBDJKAQBK-GRDDUQFASA-N 543.410 4.533 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cc4cc(OC)ccc4[nH]3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952862425 MYAZAADLSGSMAJ-AJQTZOPKSA-N 642.753 4.746 0 50 KJAA O=C(Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)N[C@@H](c1cncc(Br)c1)C1CC1 1875352054 RPDPMPKAKWZFHF-HSZRJFAPSA-N 535.398 4.792 0 50 KJAA C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)C(=O)Nc2cnn(Cc3ccc(Br)cc3Cl)c2)CC1 2325834350 ILUZXULBIOSGTI-MRXNPFEDSA-N 609.750 4.954 0 50 KJAA Cc1c(Br)ccc(CNC(=O)[C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCS2(=O)=O)c1F 2325837306 IVMJNNGJXXUEIL-RUZDIDTESA-N 601.494 4.561 0 50 KJAA COc1cc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)cc(OC)c1 14541690 CUZAEBCOPBNXRW-UHFFFAOYSA-N 509.628 4.789 0 50 KJAA COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 53246208 LLLQTDSSHZREGW-AATRIKPKSA-N 501.048 4.681 0 50 KJAA aggregator,in-vitro CCc1cc(Br)cc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101069094 ZXZSJAGPIJZABH-HRKPPWRHSA-N 521.455 4.931 0 50 KJAA CCOC(=O)C1=C(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)NC(=O)N[C@H]1c1ccco1 138431570 OXKAZQBLUSXFSF-QHCPKHFHSA-N 562.673 4.551 0 50 KJAA COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(Cl)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1 245311707 QOGNHDGKUZYEBQ-YRUYCOJQSA-N 528.992 4.919 0 50 KJAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(CCCC(C)C)CCCCNC2=O 1857700724 GOPKNOUXPMJXFW-WJOKGBTCSA-N 596.769 4.515 0 50 KJAA O=C(N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 1875323753 SGJRAJFJCQKGDZ-HSZRJFAPSA-N 586.527 4.537 0 50 KJAA COc1cc(C)c(CN2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3cc(C)cc(C)c3)CC2)cc1OC 2325716793 YQFIWFHXKHBGGM-UHFFFAOYSA-N 572.731 4.765 0 50 KJAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc2c(cc1Br)OCO2 1140972 ZQBANRZRBUOQRR-FQEVSTJZSA-N 501.362 4.586 0 50 KJAA O=C(NCc1cccnc1)c1cc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c(Cl)cc1Cl 12374817 JZWBWNQVNDGLNK-UHFFFAOYSA-N 508.471 4.813 0 50 KJAA CCOc1ccccc1N1CCN(Cc2ccc(C(=O)N[C@@H](C)c3cccc4ccccc34)c(=O)[nH]2)CC1 23340546 ZJDDSODOESXWOT-QFIPXVFZSA-N 510.638 4.740 0 50 KJAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(N[C@@H](C)Cc3cccnc3)cc12 101741542 FPRMMZGZKPCEPA-FQEVSTJZSA-N 554.651 4.960 0 50 KJAA O=c1c(=C/C(Br)=C/c2ccccc2)sc2n1[C@H](c1ccccc1)C(c1ccccc1)=NN=2 252677906 AUZKMLZHOPKJQJ-IKIMZIFKSA-N 500.421 4.753 0 50 KJAA C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)[C@@H](C)OC1(C)C 301319996 CYPAPDDRSYFIHL-GEUPUMGHSA-N 538.641 4.534 0 50 KJAA Cc1cccc(C2(CN(C(=O)C3CN(C)CCN(C)C3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(C(F)F)cc3)CC2)c1C 2325839072 HYNXDYZZASECIO-JDXGNMNLSA-N 596.763 4.631 0 50 KJAA Cc1c(C(=O)N=c2ccn(-c3ccc(Cl)cc3-c3nn[nH]n3)[nH]2)sc2ccc(Br)cc12 2325871497 NTFNKNXBHNVOOR-UHFFFAOYSA-N 514.796 4.666 0 50 KJAA COc1ccc(-c2n[nH]cc2CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)cc1 102311739 UKHUOVMRXHWZFE-WNJJXGMVSA-N 562.089 4.969 0 50 KJAA Cc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1cccc(Cl)c1 225496700 AUABOBFAZRKNEG-HSZRJFAPSA-N 504.033 4.560 0 50 KJAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239173884 OWCWMOYRZUFRIP-KCQAWASRSA-N 509.389 4.595 0 50 KJAA COC(=O)CC1(CNC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)CCCCC1 253409177 LNAOLWJJOKTTIW-IEWVHIKDSA-N 651.801 4.929 0 50 KJAA biogenic CCOC(=O)N1CCN(C(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)CC1 334161682 GXOSOLHKVMYJQT-KWFMOJLHSA-N 532.766 4.694 0 50 KJAA C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N(C)CCN(C)Cc1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1 2325831187 AQMAKGXMAGCKGV-AQQYAXHUSA-N 629.976 4.741 0 50 KJAA C[C@H]1CN(C(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccn(C)n2)C[C@@H](C)N1Cc1cn([C@@H]2CCCc3c(F)cc(F)cc32)nn1 2325843801 QCONQCLKUYNSIN-RZKUAPMBSA-N 628.772 4.553 0 50 KJAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1ccc(C)cc1 1079189 LCNJHOZKQCCGIH-UHFFFAOYSA-N 503.418 4.909 0 50 KJAA CC(=O)Oc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2I)C(Cl)(Cl)Cl)cc1 3137486 FVMKZAVMGGDGSP-MRXNPFEDSA-N 586.666 4.629 0 50 KJAA C[C@@]1(C(=O)NCCCCCCNC(=O)[C@@]2(C)CC2(Br)Br)CC1(Br)Br 17377027 VMMCMGBEHWUNQK-OKILXGFUSA-N 595.996 4.571 0 50 KJAA COc1ccccc1N1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 59630555 SSOLQZRLGLZUPQ-UHFFFAOYSA-N 548.492 4.855 0 50 KJAA O=C(Oc1ccc(N(C(=O)c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2)cc1)c1ccccc1 100728786 YLGAZBMZVYDWCU-IZLXSDGUSA-N 555.608 4.575 0 50 KJAA COc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCCC[C@@H]5c5cccnc5)CC4)c3C2=O)c(OC)c1 101973043 SVQPZEXGIJMLJZ-HHHXNRCGSA-N 568.674 4.865 0 50 KJAA C/C=C/[C@@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](CC)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C 257354893 DJZCTUVALDDONK-OPIKNCKNSA-N 866.099 4.984 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cn(C)c4ccccc34)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952856479 JJAUUNQVNXWVEQ-XDFJSJKPSA-N 626.754 4.747 0 50 KJAA COc1ccc(C(=O)[C@@H](NCCCNc2ccnc3cc(Cl)ccc23)c2oc(C)cc(=O)c2O)cc1 1776111703 MCENFEBNQAAHHB-XMMPIXPASA-N 507.974 4.880 0 50 KJAA O=C(NCc1c(Cl)cc(Br)cc1Cl)C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1 2325834086 AKXIDVPAFJHFSX-UHFFFAOYSA-N 605.316 4.936 0 50 KJAA COc1cc(CN(C[C@H]2CCCO2)C(=O)c2ccc(N3CCOCC3)cc2)ccc1OC1Cc2ccccc2C1 11785760 CJWDLZGLOZVIHP-GDLZYMKVSA-N 542.676 4.899 0 50 KJAA O=C1c2cccc(N3CCN(Cc4c[nH]nc4-c4ccc(F)cc4)CC3)c2C(=O)N1Cc1ccccc1Cl 11789783 QSIJHGVITKAXKQ-UHFFFAOYSA-N 530.003 4.988 0 50 KJAA COc1ccc(CCNC(=O)c2cnn3c2N[C@H](c2ccccc2OC)C[C@@H]3C(F)(F)F)cc1OC 12845592 ZFBCVHMJVCBBMA-PGRDOPGGSA-N 504.509 4.542 0 50 KJAA O=S(=O)(Nc1ccccc1[C@H]1CC(c2ccco2)=NN1S(=O)(=O)c1ccccc1)c1ccccc1 252478349 AJUFOKOETBXIKV-XMMPIXPASA-N 507.593 4.620 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OCC(C)C)cc2)C[C@@H]1C 888090337 TXGUOGMFLRBOAF-ANQHVZHTSA-N 636.101 4.873 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)C[C@H]1C 888090679 NTTAEAHLYHDDBS-IIBLFJOKSA-N 674.062 4.797 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)c2ccc(Cn3cc(-c4c(C)nn(C)c4Cl)nn3)cc2)C1=O 2325831548 JXKHHBHEUBCLTL-JOCHJYFZSA-N 610.944 4.993 0 50 KJAA Cc1cc([C@H](C)n2cc(C3(F)CN(C(=O)CC[C@@H]4NC(=O)N(c5ccc(Cl)cc5)C4=O)C3)nn2)ccc1Br 2325831856 RVUJPLIUSVKLPD-KKSFZXQISA-N 603.880 4.524 0 50 KJAA COC(=O)[C@H]1Cc2ccc(Br)cc2CN1C(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 2325838169 HQBNPDQIFFPNCY-RUZDIDTESA-N 603.922 4.984 0 50 KJAA O=C(OCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1)[C@H]1CCCN(C(=O)N2CCc3sccc3C2)C1 2325875236 KTIJFIBYEAUOOB-PZJWPPBQSA-N 552.678 4.514 0 50 KJAA O=C(c1ccccc1)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)CC1 714877 DQRPVUSBQPHQSC-LEWJYISDSA-N 562.390 4.904 0 50 KJAA COc1cccc2cc(C(=O)C[C@@]3(O)C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)oc12 1051623 GXWWNCBYZCSOAM-MHZLTWQESA-N 534.362 4.572 0 50 KJAA O=C(NCCCn1ccnc1)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 8440964 AULMNFPFSFNGIE-LSDHHAIUSA-N 531.764 4.976 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccccc3C)C2)cc1 170618130 UYEYXCCUJZSKRQ-DEOSSOPVSA-N 518.060 4.950 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253396359 BAUXHSDUDBOVNX-AALZTNFKSA-N 653.842 4.550 0 50 KJAA biogenic COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1OC 2325707900 SVPOMMWVUKVQGT-MHZLTWQESA-N 624.829 4.992 0 50 KJAA COc1cncc(-c2cn(C3CCC(C(=O)N[C@H](CC4CCCCC4)C(=O)OC(C)(C)C)CC3)nn2)c1 2325851790 JJCGZDJMAQURAU-LLAFXHEGSA-N 511.667 4.877 0 50 KJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2 1253834 CWHBFJUHTBWAPQ-UHFFFAOYSA-N 510.369 4.608 0 50 KJAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)Cc2cccc(C(F)(F)F)c2)cc1OCC1(C)COC1 14999752 DXUOXWKXXHZXSR-JOCHJYFZSA-N 507.549 4.880 0 50 KJAA Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1 89464842 GJFCSAPFHAXMSF-UXBLZVDNSA-N 507.598 4.899 0 50 KJAA in-vitro COc1ccccc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 150387768 PJLMLBCQWBISRO-LJQANCHMSA-N 914.010 4.916 0 50 KJAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 252517688 OPAFFMVFAQXOMY-YWYGCRHHSA-N 524.326 4.752 0 50 KJAA Cc1c(C(=O)N[C@@H](C)C(=O)Nc2cccc(N3CCCC3)c2)sc2nc(Cc3ccccc3)nc(N)c12 1875352578 MCKITSPRPDKAJN-SFHVURJKSA-N 514.655 4.530 0 50 KJAA C[C@@]1(c2ccc(F)c(Cl)c2)NC(=O)N(CC(=O)Nc2cc(Br)ccc2CN2CCN(Cc3ccccc3)CC2)C1=O 2325833574 MWNCWXHUQIXDGC-PMERELPUSA-N 642.957 4.965 0 50 KJAA O=C(NCc1c(Cl)cc(Br)cc1Cl)c1c(Cn2cc(Cn3cnc4ccccc43)nn2)nn2c1CCC2 2325836179 FSWVOKYXMXDQKN-UHFFFAOYSA-N 600.308 4.866 0 50 KJAA COc1ccc([C@@H](C)C(=O)NC2(c3ccc(Br)cc3)CN(C(=O)[C@H]3Cc4ccc(Cl)cc4C(=O)O3)C2)cc1F 2325846280 CPJVLGHZMAYZHJ-PUAOIOHZSA-N 615.883 4.989 0 50 KJAA C[C@@H]1CCc2c(sc3nc(CCC(=O)Nc4nc(-c5ccc(NS(C)(=O)=O)cc5)cs4)nc(O)c23)C1 2325852881 XAXWHCHIUFHTQC-CYBMUJFWSA-N 543.696 4.588 0 50 KJAA Cc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 672515 JLAHPFZMTNSUEM-HUUCEWRRSA-N 531.764 4.931 0 50 KJAA CC(=O)N1CCc2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3c(C(F)(F)F)c2C1 1428875 RATNQLDRNVGXDP-UHFFFAOYSA-N 518.439 4.953 0 50 KJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCOCCOCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CCOCC1)OCc1ccccc1 150392223 SRXNQYSDBJZFEK-ZAQUEYBZSA-N 780.919 4.782 0 50 KJAA NC(=O)C[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 219347216 VARYHNBMKBNAJL-MHZLTWQESA-N 508.574 4.946 0 50 KJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(-c2ccccc2)cc1 239331206 KHJSDOPIQBKNKV-SAPQRMKNSA-N 503.554 4.951 0 50 KJAA CCCCCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254347422 IQUSGTPFAJZVHP-DYIUONDFSA-N 524.055 4.568 0 50 KJAA CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 299888234 BBNQHOMJRFAQBN-MLMMFLLNSA-N 725.788 4.567 0 50 KJAA in-vitro CCNS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 901156 FBWQFFKWBPADOH-AWEZNQCLSA-N 510.563 4.580 0 50 KJAA COc1cc(C(=O)N[C@@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc(OC)c1OC 1190480 VNQWTMQSJCOJEX-KRWDZBQOSA-N 571.708 4.888 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(C)nn3C)n2-c2ccc(OCC)cc2)sc(C)c1C 2758691 MDIUCIRWCKONFA-UHFFFAOYSA-N 554.698 4.961 0 50 KJAA COc1ccc([C@@H](C)NC(=O)c2cc(NCc3cc4ccccc4o3)cc(S(=O)(=O)N(C)C)c2)cc1 14539371 NZUZCXSNRBTHSF-GOSISDBHSA-N 507.612 4.795 0 50 KJAA Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)NC(C)(C)C 70463348 QAGYKUNXZHXKMR-FQSUMGLXSA-N 567.796 4.748 0 50 KJAA aggregator CC(=O)Oc1ccccc1-c1nc2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2n1 101127965 MNZMKFWJFSBOID-BUVRLJJBSA-N 540.004 4.797 0 50 KJAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 102224443 HQCNLIBODWPKNI-GDLZYMKVSA-N 536.694 4.990 0 50 KJAA COc1ccccc1C(=O)N(Cc1cc(OC)c(OCCc2ccsc2)c(OC)c1)[C@H]1CCCCNC1=O 102327910 QFUDKAPWIAJEBR-QHCPKHFHSA-N 538.666 4.707 0 50 KJAA CCOC(=O)c1nn(C)cc1CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC 685944069 ZXQSIVYDMYMIFZ-VSGBNLITSA-N 604.704 4.982 0 50 KJAA Cc1noc(C)c1S(=O)(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817756 WJOASJNALFUJFF-DQEYMECFSA-N 727.935 4.726 0 50 KJAA CC(=O)Nc1ccc(-c2cn(C[C@H]3CCN(C(=O)c4c(C)c5cc(Br)ccc5oc4=O)CC3(F)F)nn2)cc1 2325832016 XCBXOJCNJDKNFY-GOSISDBHSA-N 600.420 4.878 0 50 KJAA Cc1c(NC(=O)c2cccc3c2C(=O)c2cc(I)ccc2-3)c(=O)n(-c2ccccc2)n1C 1215566 AGAQFBLUUQVLIK-UHFFFAOYSA-N 535.341 4.553 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccccc1 2080215 KTIHJPIKGRSLAG-DLBLZJNESA-N 549.446 4.821 0 50 KJAA COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N(C)C)C(=O)C[C@@H]2NC(=O)c3ccccc32)cc1 20210704 KHGHFPAONVRNRU-MHZLTWQESA-N 512.585 4.852 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cc(OC)ccc3OC)cnc2n1C[C@@H]1CCCO1 102061742 GTJXLGCZRABHBL-QHCPKHFHSA-N 544.608 4.884 0 50 KJAA COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)CCn3nc(C)cc3C)c(N3CCOCC3)nc2c1 102556986 XJRXHFFQFWDAPK-UHFFFAOYSA-N 545.659 4.694 0 50 KJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245311974 REQIYZZZVKWZGF-VPBXCIAMSA-N 517.944 4.642 0 50 KJAA Cc1ccccc1Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21 1775953559 RBKIKCFCBUCQRW-DIVCQZSQSA-N 509.650 4.685 0 50 KJAA COc1ccc([C@@H](CC(=O)NCCc2nnc(-c3ccccc3O)o2)c2ccc3cccnc3c2O)cc1 1776111326 OZRNXNKVHQXICE-HSZRJFAPSA-N 510.550 4.586 0 50 KJAA CC(C)C[C@H]1NC(=O)CCCN(C(=O)C2(N)CCCC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 2084381595 BTWZYOSYFMIDID-RPBOFIJWSA-N 679.913 4.531 0 50 KJAA O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 8687391 KUWWYTYTAZODEZ-UHFFFAOYSA-N 559.688 4.553 0 50 KJAA aggregator COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n32)cc1 101128522 CLCVNJXVYHFIDG-PQRKSKNISA-N 554.668 4.774 0 50 KJAA COc1cc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)c3C2=O)cc(OC)c1OC 101246439 QTXCAGSGHSZYBN-UHFFFAOYSA-N 585.579 4.729 0 50 KJAA COc1ccc(NC(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 150345878 QKOIZGHSYUPFFZ-WJOKGBTCSA-N 641.652 4.798 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)Cc2cccs2)C1(C)C 150393209 APDQRPSAWZWZJU-UHFFFAOYSA-N 703.838 4.917 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150647778 GUFUEILSEQVWSJ-SLZKQOKCSA-N 664.740 4.594 0 50 KJAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(c3ncnc4sc(C)c(C)c34)CC[C@@H]1OCc1cccc(c1)O2 952856351 FYMAIGAREHXOSN-SVBPBHIXSA-N 601.729 4.913 0 50 KJAA O=C(OC[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 1875352670 PAXGYDNLONGKFN-BXKMTCNYSA-N 535.394 4.601 0 50 KJAA Cc1cc(F)ccc1[C@@H]1C(=O)NCCN1C(=O)[C@]1(n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CCN(C(=O)OC(C)(C)C)C1 2325831061 YMWFOFSTAWXMEC-GIGWZHCTSA-N 617.509 4.735 0 50 KJAA Cc1nn(-c2ccc(Br)cc2)cc1C(=O)NC1CCN(Cc2cn(-c3cc(Br)ccc3F)nn2)CC1 2325831369 FYOJSNRTGGHIEQ-UHFFFAOYSA-N 617.321 4.820 0 50 KJAA O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)c1ccc(-n2ccnc2)cc1 11787872 VXZXOVIYYASPTJ-PMERELPUSA-N 520.633 4.730 0 50 KJAA COc1cccc(-c2nc3cc(OC)c(OC)cc3cc2CN(C[C@H]2CCCO2)C(=O)Cn2ccc(C)n2)c1 14982689 WNYCDFMBSYICQO-RUZDIDTESA-N 530.625 4.640 0 50 KJAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4ccc5[nH]c(C)c(C)c5c4)C3)cc2)CC1 23128678 PAYSGWNGCWZFHF-RUZDIDTESA-N 532.685 4.990 0 50 KJAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(OCCC(C)C)cc3)c2=O)=N1 35343134 XEJHTBCBUQXFGT-WLGHQHAYSA-N 510.681 4.673 0 50 KJAA COc1ccccc1N1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 59620848 UQQSGEIZOLAAHZ-UHFFFAOYSA-N 548.492 4.855 0 50 KJAA COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OCCC(C)C 101129102 WTCZTVBQBWXHFR-ZMTYCLHQSA-N 636.767 4.802 0 50 KJAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)CN4C[C@@H](c5ccccc5)CC4=O)c3)CC2)c1C 101838444 JWLWZLVDJGLWGL-PMERELPUSA-N 554.735 4.527 0 50 KJAA O=c1c2ccccc2n(C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n1C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 150519215 DHKFPTJPVPQBFO-HLFYWILQSA-N 778.998 4.699 0 50 KJAA CCOC(=O)c1csc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)n1 206243380 XQUSDWVOYOCKGN-DHBJDBKLSA-N 652.770 4.962 0 50 KJAA COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)c2)cc1 239165148 NOJLYHLLLZUMDR-PCNCMIPDSA-N 509.558 4.664 0 50 KJAA O=C(c1ccccc1-n1cc(Cn2cnc(-c3ccccc3)c2)nn1)N1CC[C@@H]([S@@](=O)c2ccc(Br)cc2)C1 2325836653 RIFKYYHIKZSIBK-NWWWKGIRSA-N 601.530 4.964 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 870053 BBBARYNRDRHGDK-UHFFFAOYSA-N 531.428 4.884 0 50 KJAA CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 43552569 SVNKEDMVAQBLLN-SVBPBHIXSA-N 641.762 4.936 0 50 KJAA in-vivo O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2c(F)cc(Br)cc2F)CC1 59873717 HSEQQLZPNLGJNY-IBGZPJMESA-N 559.407 4.628 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NC3CCN(C(=O)c4cc5ccccc5[nH]4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653895 NXDKBZKZUAESHJ-PMERELPUSA-N 695.817 4.957 0 50 KJAA biogenic Cc1nc(C(=O)N2CCC[C@H](COc3cccc(CN4CCN(c5ccccc5F)CC4)c3)C2)cs1 299778476 RYWLAGPWTVNNLQ-QHCPKHFHSA-N 508.663 4.844 0 50 KJAA CC[C@@H](C)[C@@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](CC(C)C)NC(=O)CCC1 2084376150 CQYFQOINERNYSB-ZTFZWQTPSA-N 681.929 4.633 0 50 KJAA CCc1cc(C(=O)N(c2ccc(O)c(C(=O)OC(C)(C)C)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2cc(C)n(C3CC3)c2C)nn1CCO 2325851768 IVAOAWSABXEXKN-HVNZXBJASA-N 649.789 4.535 0 50 KJAA COc1ccc([C@H](CNC(=O)[C@@H]2C[C@H]2c2cccc(Br)c2)NC(=O)[C@@H]2CC[C@@H](C)S2)cc1 2325876862 COCPYHQYNROLIP-JDPPDFBMSA-N 517.489 4.819 0 50 KJAA Cc1ccc(-n2c(NC(=O)CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)nc3cc(Br)ccc32)cc1 2325877523 SVFARCDCUNAGGX-AREMUKBSSA-N 550.388 4.641 0 50 KJAA Cc1nc2ccc(C(=O)N3CC(=O)N[C@@H](C(C)C)c4nc(c(C)o4)C(=O)N[C@H](C)c4nc(cs4)C(=O)N[C@H](Cc4ccccc4)C3)cc2nc1C 2356136896 ALPPJJPYEAJJLO-VFXDQDQSSA-N 708.845 4.801 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCC(c4nnc5ccccn45)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653685 SWFUYHWVEFUFIW-MHZLTWQESA-N 654.768 4.504 0 50 KJAA biogenic C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OC[C@@H](O)CN3CCOCC3)c2C(=O)O1 254485219 KFWCKUDCAUPUIK-CUBQBAPOSA-N 551.680 4.819 0 50 KJAA biogenic COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C 257349934 STCPMHAACLYIJG-LKJNKKLNSA-N 506.680 4.982 0 50 KJAA COC1=CC(C)=C[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@H]([C@H](C)[C@H](O)[C@H](C)[C@]2(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 299888768 WUDBXVQNMOTFEE-MGNMVGQZSA-N 720.897 4.884 0 50 KJAA CC(=O)OC1=C(C)[C@@H](OC(C)=O)C[C@H](OC(=O)/C=C/c2ccccc2)C(CO)=C[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@H]1OC(C)=O)C2(C)C 1772820314 FKDZVYSKSQDUKG-IAMWKBLTSA-N 724.800 4.861 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)[C@@H]1Cc3ccccc3C(=O)N1)CCc1c([nH]c3ccccc13)C2 1857706540 KMTPCLUOCBRFET-NDEPHWFRSA-N 523.633 4.666 0 50 KJAA Cc1cc(N2CC[C@@H](NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3c(Cl)cccc3Cl)C2=O)ccc1Br 2325844285 CXHVFXGIDOJXGC-PKTZIBPZSA-N 625.372 4.876 0 50 KJAA CCc1cc(C(=O)N(c2ccc(O)c(C(=O)OC(C)(C)C)c2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cc(C)n(C3CC3)c2C)nn1CCO 2325851771 IVAOAWSABXEXKN-SUYBVONHSA-N 649.789 4.535 0 50 KJAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)c1 650828 KAJJNIMIGDYVRZ-RTWAWAEBSA-N 526.519 4.602 0 50 KJAA CCOC(=O)COc1cccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)c1 6491962 LOWBGZAPZGLHIY-SANMLTNESA-N 501.608 4.506 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc4c(c3)OCCO4)c(=O)cc1[C@@H](NC(C)=O)CC2 150653241 FXZHLOVSOUEWCM-AHWVRZQESA-N 649.766 4.807 0 50 KJAA biogenic CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2[nH]1 150653646 BUPBHOKIPDSSHJ-NMYNAMSQSA-N 641.769 4.925 0 50 KJAA biogenic COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 226886489 BKVGQQYQSQAJSB-BXTSTYNKSA-N 510.546 4.917 0 50 KJAA Cc1ccc(C(=O)N[C@@H](Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C(Cl)(Cl)Cl)cc1 911177 VZHQCMZIPMCDBF-HXUWFJFHSA-N 542.876 4.741 0 50 KJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1 1256181 LVMDIJAEAJADQT-UHFFFAOYSA-N 525.390 4.814 0 50 KJAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1OC 3053169 PLOHFFGZONOQNI-QGZVFWFLSA-N 511.258 4.699 0 50 KJAA CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746942 MOTJMGVDPWRKOC-XTBZXYEFSA-N 510.631 4.694 0 50 KJAA in-vitro O=S(=O)(NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1)c1ccccc1F 55118849 BBWMAKGPUKHRTG-UHFFFAOYSA-N 518.054 4.549 0 50 KJAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc(OC)cc2)c1O 253496513 JVXYLJPAAFMPSX-QGZVFWFLSA-N 519.381 4.823 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(C(=O)OC)cc1 888088763 QGOPIYBJTFUDAG-MUOSVDGTSA-N 582.005 4.995 0 50 KJAA O=C(c1cncs1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3 12037669 PSQAUEKXZXZRLZ-UHFFFAOYSA-N 528.634 4.588 0 50 KJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(C(F)(F)F)cc3)C2)cc1 12453627 CFHJTZWHDAWFRR-RPWUZVMVSA-N 507.622 4.613 0 50 KJAA Cc1ccsc1C(=O)N(CCCN1CCCC1=O)Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3 12457270 OVQQHDZLJAVNGC-UHFFFAOYSA-N 532.710 4.585 0 50 KJAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 239159631 MMYIYGIKDRXFMK-ZSXCOUMHSA-N 531.608 4.744 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCn3cnc4ccccc43)c(=O)cc1[C@H](NC(C)=O)CC2 253535930 VPKHXKUPCJSCHF-NAKRPHOHSA-N 659.809 4.563 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)NCc2c4c(c(O)c5c2OCO5)C(=O)N(C)CC4)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443547 ZWYHOTPAXLRTOU-VROVETCOSA-N 759.164 4.936 0 50 KJAA O=C(N[C@H](c1ccccc1)c1cccc(Cl)c1Cl)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)CCC2 1875347249 SBWNORKWGCPEPD-LJGDZFJRSA-N 509.433 4.963 0 50 KJAA CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc21 8597247 GXTMBOCJEJNZRP-PGUFJCEWSA-N 508.043 4.758 0 50 KJAA COc1ccc([C@@H](c2c(O)nc(=S)n(-c3ccccc3)c2O)c2c(O)nc(S)n(-c3ccccc3)c2=O)cc1CN1CCOCC1 150439728 HJWNXIATXMKJLY-RUZDIDTESA-N 657.774 4.574 0 50 KJAA CCc1ccc(-n2ccc(=Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)cc1 238881508 AHAMYCRDNBNHOB-PUHABZHSSA-N 748.928 4.515 0 50 KJAA CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C[C@@H]2C(=O)O 382676984 WFYRHFUGQLHITR-XMMPIXPASA-N 506.599 4.969 0 50 KJAA Cn1c(=O)c2c(nc(Oc3ccc(Oc4ncc(Cl)cc4Cl)cc3)n2Cc2cccc(F)c2)n(C)c1=O 719742 BAMHGJUEPWCWRQ-UHFFFAOYSA-N 542.354 4.908 0 50 KJAA biogenic CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C 1128656 DFOJWICTCKQCNW-IBGZPJMESA-N 583.883 4.931 0 50 KJAA O=C(O)c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C(=O)O)C4=O)cc2)cc1 3143059 RYLCFFFRGKGXKA-UHFFFAOYSA-N 507.454 4.907 0 50 KJAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(OC)c(C)c3)cnc21 14542387 JZHXLDZGLYFNPF-UHFFFAOYSA-N 516.598 4.580 0 50 KJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3ccc(F)c(F)c3)cc12 14745635 GHUBSKQIYVDGFG-CRAIPNDOSA-N 500.546 4.877 0 50 KJAA COCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 59734972 MJBYLIOFKXXZHW-UHFFFAOYSA-N 573.671 4.719 0 50 KJAA COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@H](C(=O)Nc2ccc(OC)cc2)c2cc(OC)c(OC)c(OC)c2)cc1 150345890 CHNFVDVRGKLOJY-YTTGMZPUSA-N 653.688 4.668 0 50 KJAA COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)c1 239347128 MEAUOUHBXBTOMS-PCNCMIPDSA-N 509.558 4.664 0 50 KJAA CCc1nc(C)c(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(OC(C)C)cc(c4)C(=O)N(CC)CC(=O)N[C@H]3C2)o1 952857872 RKTDHZSXDNVLIA-NSOVKSMOSA-N 604.704 4.517 0 50 KJAA Cc1oc(-c2ccccc2)nc1CC(=O)N1C[C@@H]2C[C@H]1C(=O)NCCCCN(Cc1ccccc1)CCCN2C(=O)CC(C)C 1704339585 MYSVNQIGJAGYLV-CDZUIXILSA-N 613.803 4.839 0 50 KJAA O=C(Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1)Nc1cccc(C(=O)OC2CCNCC2)c1 1875359004 QIOSTVRRQGCQGL-UHFFFAOYSA-N 536.426 4.791 0 50 KJAA O=C(COC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1O)Nc1cnc2ccccc2c1 1875359224 YMXSJHOMCDHDII-UHFFFAOYSA-N 520.339 4.751 0 50 KJAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3C[C@H](C)N(Cc4cn([C@@H](C)c5ccc(Cl)cc5)nn4)[C@H](C)C3)cc2)C1 2325836413 LXPKGEVANLVBMO-BDUWWWMKSA-N 613.228 4.942 0 50 KJAA C[C@H](Sc1nc(CC(=O)O[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cs1)C(N)=O 2325852858 WLMORPKSHPXYHM-DJJJIMSYSA-N 523.558 4.594 0 50 KJAA O=C1CCCN1c1ccc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)cc1Cl 2325870918 URCWZRGHVSKYFW-UHFFFAOYSA-N 521.176 4.530 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1 4098927 UFCGDBKFOKKVAC-DSASHONVSA-N 536.577 4.958 0 50 KJAA biogenic,in-vitro Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4ccc5nccnc5c4)C3)c(=O)[nH]c2c1 170618937 YWRSVZRKPDUPHJ-AREMUKBSSA-N 531.572 4.989 0 50 KJAA Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CCC(Cc2cn([C@@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)CC1 2325847629 MMBAWZZZMJLEMF-RUZDIDTESA-N 624.490 4.886 0 50 KJAA Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)oc2ccc(Cl)cc12 1051702 BFKLEQDAKCRUKM-IUODEOHRSA-N 521.060 4.750 0 50 KJAA COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C 2843004 JBYZWYMMNBJARJ-ZDUSSCGKSA-N 508.431 4.661 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(CO)nc2c1 263586077 PSJUQPKUZULEHL-SFNSCEKISA-N 643.741 4.697 0 50 KJAA biogenic COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCc3c[nH]c4ccccc34)C[C@@H]21 1875239837 DOAVAJHZLAPAFF-UKILVPOCSA-N 525.605 4.664 0 50 KJAA Cc1nc2ccc(C(=O)N3CC(=O)N[C@@H](C(C)C)c4nc(c(C)o4)C(=O)N[C@H](C)c4nc(cs4)C(=O)N[C@H](Cc4ccccc4)C3)cc2o1 2356136603 AVXWKRFJAKNDOQ-OLIZHGJZSA-N 683.791 4.691 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N3CCCc4ccccc43)n2)cc1OC 1071061 VPBNNKNKJSYSDE-UHFFFAOYSA-N 549.571 4.713 0 50 KJAA CCOC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12 1421881 FWNILESDUMAYOY-UHFFFAOYSA-N 528.808 4.670 0 50 KJAA CCN(CC)CCn1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)nc2ccccc21 2782596 ZJNCMAMFJIUETF-UHFFFAOYSA-N 511.508 4.952 0 50 KJAA Cc1cc(Br)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)cc1C 2841906 MKQMQVLZEUFFNW-UHFFFAOYSA-N 522.856 4.509 0 50 KJAA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(I)cc1 3053165 PFIHFBSNAWTZHJ-CQSZACIVSA-N 546.620 4.843 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1 6237883 ULURVBLECAEXEY-DBLMTGOPSA-N 567.070 4.914 0 50 KJAA CN(Cc1ccc(OCCN2CCN(C(=O)c3cccnc3)CC2)cc1)Cc1cc2ccccc2s1 11910477 PNZYCSVBZUKQLO-UHFFFAOYSA-N 500.668 4.765 0 50 KJAA CCOC(=O)C1=C(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)NC(=O)N[C@H]1c1ccco1 136247124 ADQAPSFKDACSHH-DEOSSOPVSA-N 576.700 4.942 0 50 KJAA CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(C)[C@H]3c3ccc(OCc4ccccc4)c(OCC)c3)C2=O)cc1 137905548 OECCDGFCMGGDOV-HZFUHODCSA-N 516.594 4.929 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc4c(s3)CCCCC4)c(=O)cc1[C@H](NC(C)=O)CC2 252551108 UALLBOHAZZGPSJ-HSZRJFAPSA-N 620.772 5.419 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253397804 BQLVYKBRVKKALB-XEJCOVBMSA-N 635.802 4.989 0 50 KJAA biogenic CC(C)c1cc(I)ccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2cccs2)n1C 2860386 OMFHVUFEKWORRF-CYBMUJFWSA-N 569.494 4.826 0 50 KJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@H](CO)C1)C(=O)c1ccc(-n2cccn2)cc1 11814073 PGOGVSOYHVJTSS-NRFANRHFSA-N 534.060 4.571 0 50 KJAA COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@@H]4c2ccc(OC)c(OC)c2OC)cc1OC 263584938 CGILUMUIOPIBJP-GOSISDBHSA-N 518.518 4.944 0 50 KJAA biogenic COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C\C=C\c4ccccc4)c(=O)n32)cc1OC 334162625 CZELDUHVOIDZEZ-RIWZTHKMSA-N 551.668 4.865 0 50 KJAA COCc1nc(-c2cccc(NC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n[nH]1 409413278 IKYAQZWDAFKFEZ-IAPPQJPRSA-N 702.834 4.967 0 50 KJAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN(C(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CCCNC1=O 1704323739 UBIONHOCHXUBED-IWFFEYGOSA-N 713.279 4.604 0 50 KJAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1875242138 OPOWHGKLOPUJPX-JOCHJYFZSA-N 522.045 4.941 0 50 KJAA CCCn1nccc1[C@H](C(=O)NC[C@@H]1CCOC1)N(Cc1conc1C1CC1)C(=O)c1ccc(Br)c(F)c1 2325839382 RDAOOTNMNKQZQA-SSOJOUAXSA-N 588.478 4.597 0 50 KJAA COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCN(C(=O)COc4cccc(C)c4C)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 2325844831 RRBJARWVGYRQTA-MYVCOICNSA-N 615.727 4.563 0 50 KJAA CCOc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 678243 XJTKHSKYNZFCHN-UHFFFAOYSA-N 505.061 4.972 0 50 KJAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1 1143619 BZRXAGWUGOZNBX-UHFFFAOYSA-N 522.412 4.853 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(I)cc4)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 8454757 YSUPUVZADHFSLG-PKYOQBLNSA-N 696.563 4.999 0 50 KJAA CCOC(=O)N[C@](Nc1sc(-c2ccccc2)c(C)c1C(=O)OCC)(C(=O)OCC)C(F)(F)F 8854911 BFUBJHWOIQMWQM-OAQYLSRUSA-N 502.511 4.880 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4cccc(Br)c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 150467787 XXEVUSFEPAHUCL-UQDCTOEPSA-N 663.546 4.797 0 50 KJAA COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)N2C=Cc4ccccc4[C@@H]32)cc1 248121560 FFCRDQXEULCJCN-FQUZAXHOSA-N 533.506 4.868 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)cc1[C@H](NC(C)=O)CC2 252571496 YBMURDXOXTZLGU-AREMUKBSSA-N 602.688 4.652 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(C(C)C)cc2)C[C@@H]1C 888090542 HTFXINVAJQNGLA-PAZMNBEESA-N 606.075 4.962 0 50 KJAA Cc1ccc(CN(CCc2cccnc2)C(=O)c2ccc(=NCc3ccc(N4CCCC[C@H]4CCO)nc3)[nH]c2)cc1 1875361155 SHBIAFRTQVYZPC-HKBQPEDESA-N 564.734 4.840 0 50 KJAA COc1cccc([C@@H]2[C@@H](c3ccccc3)CCN2C(=O)C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 2325834760 UDGFGBZLSAPPNB-FIRIVFDPSA-N 603.785 4.828 0 50 KJAA C[C@H](c1ccccc1Br)n1cc(CN2CCN(C(=O)c3ccc(-c4ccc(Br)cc4)n3C)CC2=O)nn1 2325846683 MRCSAPMAEGCNHW-GOSISDBHSA-N 626.353 4.903 0 50 KJAA COc1ccc2c(Cl)c(C(=O)NC(=S)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)sc2c1 2843284 QCROIRUZGPGZPS-UHFFFAOYSA-N 537.044 4.787 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccccc3OC)cnc2n1C[C@H]1CCCO1 14747943 QVOMXMDTPNTYCN-JOCHJYFZSA-N 514.582 4.875 0 50 KJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CN1Cc1cccc(OC)c1 14954239 CHSIXZNHGPLFKE-BWKNWUBXSA-N 512.528 4.927 0 50 KJAA CCCCN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1 15002866 OMFUJOOAWSLCCK-ZEQRLZLVSA-N 503.643 4.507 0 50 KJAA CSc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(N3CCOCC3)nc2c1 19113630 PXIBESJSHMJOEX-UHFFFAOYSA-N 517.607 4.958 0 50 KJAA CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2ccc(CC)cc2)NC(=O)N[C@H]1c1ccco1 138634805 WNACSBZWZGDTBN-DEOSSOPVSA-N 530.606 4.505 0 50 KJAA O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N[C@H](c1ccccc1)c1cccc(Cl)c1 2325834526 MWGXKJZNJQJIST-AREMUKBSSA-N 605.938 4.952 0 50 KJAA C[C@H](c1ccc(Br)cc1F)n1cc(C2(O)CN(C(=O)c3cnc4c(c3)c(C3CC3)nn4-c3ccccc3)C2)nn1 2325835305 ISZVQXMGBBRLNM-QGZVFWFLSA-N 602.468 4.744 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N(C)[C@@H](C)c3cccc(N4CCOC4=O)c3)ccc2Cl)c(=O)n(-c2ccccc2)n1C 2325843608 KFZOUGODTNOYDC-FQEVSTJZSA-N 638.146 4.753 0 50 KJAA Cc1cc(N2CC[C@@H](NC(=O)C3(c4ccccc4)CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)C2=O)ccc1Br 2325846884 SJTRGKPSVGUCCM-AREMUKBSSA-N 632.527 4.680 0 50 KJAA O=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)NCc1ccc(C(F)(F)F)cc1 14884624 QFJHRWOJDMRTFJ-WIOPSUGQSA-N 524.027 4.978 0 50 KJAA C[C@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(c2ccccn2)CC1)c1nccs1 101101103 UJBSEKKNOIPIHH-NRFANRHFSA-N 531.657 4.923 0 50 KJAA COc1cc([C@H](O)[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]([C@H]3CO[C@@H]([C@@H](O)c4ccc(O)c(OC)c4)CO[C@H]3c3cc(OC)c(O)c(OC)c3)CO2)ccc1O 150352475 LXZQSRKEZKPRBC-KXMBBYPYSA-N 810.846 4.873 0 50 KJAA biogenic O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1c1cccc2ccccc12)[C@@H]1[C@H]3[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21 239310138 IFOCJWWLDDANEK-UKVQSVMQSA-N 524.576 4.966 0 50 KJAA CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O 255286924 ZFUKERYTFURFGA-PVVXTEPVSA-N 859.063 4.987 0 50 KJAA in-man COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1ccc(OC)c2ccccc12 263585497 JHTWKOASSUGNIQ-VWLOTQADSA-N 559.615 4.778 0 50 KJAA biogenic CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3N1[C@@H]2c1ccccc1 823395467 YCOZHJMIHGSBAR-LTXFGDSMSA-N 642.712 4.929 0 50 KJAA C[C@H]1CN(C(=O)CC[C@H]2NC(=O)N(c3ccc(Cl)cc3)C2=O)C[C@@H](C)N1Cc1cn(-c2ccc(Br)cc2Cl)nn1 2325830156 ARVWPKZIQHOFCN-SAHWJRBASA-N 649.377 4.663 0 50 KJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2 1088896 NKIDURWGFSKPTI-UHFFFAOYSA-N 524.400 4.594 0 50 KJAA CCOC(=O)C1=C(CSc2nc3ccc(C)cc3[nH]2)NC(=O)N[C@@H]1c1cc(OCC)ccc1OCC 1425290 JNYDGMPKXHHFMY-HSZRJFAPSA-N 510.616 4.632 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(SC)cc1 2987131 TZURRODXKGXLSF-JYWRCUDFSA-N 535.474 4.533 0 50 KJAA CCc1ccc(-n2cc/c(=N/c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)cc1 253390462 AHAMYCRDNBNHOB-RDKFMOQFSA-N 748.928 4.515 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cc(F)ccc3F)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616117203 ACQNEWLBNBIYNR-WDYNHAJCSA-N 609.670 4.534 0 50 KJAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2csc3ccccc23)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857708512 XXFJOARWQINMOC-PMERELPUSA-N 622.751 4.938 0 50 KJAA Clc1ccc(-c2noc(CN3CCN(c4nc(-c5ccc(Br)cc5)no4)CC3)n2)cc1 1875352519 KFEQWGHDHXYEIY-UHFFFAOYSA-N 501.772 4.525 0 50 KJAA Cc1nc(C(=O)NC2CC(O)(Cn3cc(Cn4c5ccccc5c5ccccc54)nn3)C2)nn1-c1cc(Cl)ccc1Cl 2325831307 DNEHJZYCJSTNEV-UHFFFAOYSA-N 601.498 4.954 0 50 KJAA Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5ccccc5C(=O)NCC5CCN(c6ncnc7[nH]ccc67)CC5)nn4)cc3)c2n1 2325847508 JWTOYFVZQQTCIX-UHFFFAOYSA-N 680.777 4.823 0 50 KJAA COc1cccc(N(C(=O)c2ccc(-n3cnnn3)cc2)C2(C(=O)Nc3c(C)cccc3C)CCCC2)c1 718745 KSSKEJZKEWMDAV-UHFFFAOYSA-N 510.598 4.886 0 50 KJAA Cc1ccccc1CSc1nnc(CCNS(=O)(=O)c2c(F)cccc2F)n1-c1ccc(F)cc1 14986145 OGRUUXMMPKKZMJ-UHFFFAOYSA-N 518.586 4.806 0 50 KJAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2sc(=O)n(-c3ccccc3)c2Cl)C1=O 136011157 YFLRBLNXCVATHI-BHDDXSALSA-N 517.994 4.912 0 50 KJAA OC(C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169816435 PDVXODIUIZALHR-UHFFFAOYSA-N 576.888 4.688 0 50 KJAA O=C(N1[C@H]2CC[C@H]1c1cc(NS(=O)(=O)c3c(Cl)nc4ccc(Br)cn34)ccc12)C(F)(F)F 1875329797 JVFUFDLMQSAPTE-KBPBESRZSA-N 549.756 4.832 0 50 KJAA Cc1cc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)no2)ccc1OC(C)C 2050024853 DDSJINZCNNYKNU-OAQYLSRUSA-N 503.020 4.920 0 50 KJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3sc4nc5c(cc4c3N)CCCCC5)cc2)n1 6088326 LQBXOXIMHZRTRV-UHFFFAOYSA-N 522.656 4.607 0 50 KJAA COc1ccccc1NC(=O)COC(=O)[C@H](C)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O 150393076 MDGZUEWGTGAXPY-QMMMGPOBSA-N 697.956 4.912 0 50 KJAA CC(C)C[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2C1=O 150393927 MYIFARXPGMDCIC-RUZDIDTESA-N 640.476 4.982 0 50 KJAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753063 DOYDYSDGFYAOAB-MRXNPFEDSA-N 503.828 4.999 0 50 KJAA COc1ccc(-c2cn(C[C@@H]3CCN(C(=O)[C@@H]4[C@H](C)C=C[C@H]5C(=O)N(Cc6ccccc6)C(=O)[C@@H]54)CC3(F)F)nn2)c(Cl)c1 2325835126 FEOXIJASURCWSV-WZQDLJKUSA-N 624.088 4.714 0 50 KJAA O=C(Nc1cnc(N2CCOCC2)c(Br)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl 2325845660 NMUVUQWETRIHGA-QFIPXVFZSA-N 626.360 4.742 0 50 KJAA COc1ccc(OC)c(CC(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1 12056919 NWIIBGSXVUSWPR-DEOSSOPVSA-N 520.630 4.906 0 50 KJAA COc1cc(CC(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)cc(OC)c1OC 14969051 SPBZSDQMJCEUSE-UHFFFAOYSA-N 528.650 4.964 0 50 KJAA CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C 85593798 RFCWHQNNCOJYTR-QKIDKDKQSA-N 766.966 4.785 0 50 KJAA CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O 150351089 GITVZOAWZWYUTL-INIZCTEOSA-N 625.197 4.914 0 50 KJAA Cn1c(=O)n(C)c2cc([C@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)ccc21 253414184 WRLKNZSUIFFFTK-NRFANRHFSA-N 553.615 4.596 0 50 KJAA biogenic COC(CNC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2)OC 1848442819 KJKGYZUBQQYEIF-CVDCTZTESA-N 597.661 4.565 0 50 KJAA Cc1nc(-c2cccc(C(=O)N3C[C@@H]4c5cccc6c5OC[C@]4(CNC(=O)CCc4cccc(c4)O6)C3)c2)no1 1857726514 VIOZLQLQGIGJHA-NJHZRGNWSA-N 536.588 4.518 0 50 KJAA CC(=O)N[C@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2081068375 IDYBNOJYWRQMQM-FFJFLRAMSA-N 545.717 4.887 0 50 KJAA Cc1cc(F)ccc1N1CCC[C@@H](NC(=O)c2ccc(Br)c(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)C1=O 2325832967 WEHTXIOJJZIQDT-WZONZLPQSA-N 600.510 4.962 0 50 KJAA Cc1ccc([C@H](O)[C@@H](C)n2cc(-c3cnn4c3CN(C(=O)c3cnn(-c5ccc(Br)cc5)c3C)CC4)nn2)cc1 2325835341 JJOKIEPVYGHCPB-PIIWDFAUSA-N 601.509 4.657 0 50 KJAA Nc1c(-c2cn(C[C@@H]3[C@H](C4CC4)CCN3C(=O)c3cccn(Cc4ccccc4)c3=O)nn2)cc(F)c(Br)c1F 2325845507 IWESBUYWAJOHNP-YADARESESA-N 609.475 4.719 0 50 KJAA COc1ccc(NC(=O)CSc2nnc(-c3nn(C)c(C)c3Cl)n2-c2ccc(C)cc2)cc1OC 651229 LTLLIHKHDCQIPK-UHFFFAOYSA-N 513.023 4.686 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2997125 LBCQVFZACUECNJ-SJJVXOANSA-N 577.058 4.888 0 50 KJAA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1 239235411 VXFFLTJFIBTXPK-DSJQIVRYSA-N 503.554 4.951 0 50 KJAA CC[C@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC 685949102 ICAFAWBERZJRCV-UBFVSLLYSA-N 524.614 4.735 0 50 KJAA CC[C@@H](C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc21 953009923 ACWOMSOYIIVIRV-HSZRJFAPSA-N 612.779 4.607 0 50 KJAA CCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)N1CCN(Cc2cn(-c3ccc(Br)c(C)c3)nn2)C(=O)C1 2325830929 VEZGHEYVKJMIAW-UHFFFAOYSA-N 608.324 4.868 0 50 KJAA Cc1nc2ccc(-n3cc(CNC(=O)C4CCN(C(=O)c5ccccc5C(=O)c5ccc(F)c(F)c5)CC4)nn3)cc2s1 2325835169 GOYZAFVGKVSWRK-UHFFFAOYSA-N 600.651 4.863 0 50 KJAA CC[C@H](CN(C)C)N(C(=O)c1nc(C)n(C2CC2)c1C)[C@@H](C(=O)NCCc1cccc(F)c1)c1cc(F)ncc1C 2325839060 HQNUGAQRXULJDE-FUFSCUOVSA-N 566.697 4.699 0 50 KJAA CC(C)c1c(C(=O)N2CCN(Cc3cn(-c4cccc(Br)c4F)nn3)C(=O)C2)cnn1-c1ccccc1Cl 2325845693 ONTDSJRQVOYHDV-UHFFFAOYSA-N 600.880 4.616 0 50 KJAA O=C(Cc1ccc(F)cc1)Nc1cc(S(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccccc2)c1 632759 ZUEYEBBIXIWVFN-UHFFFAOYSA-N 509.580 4.673 0 50 KJAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1OC 1251379 SOVQRHCCFGQYNU-UHFFFAOYSA-N 526.416 4.840 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)c(Cl)c2)cc1 2881234 QCXJAQSJWTXIFU-UHFFFAOYSA-N 556.493 4.532 0 50 KJAA aggregator COc1ccccc1CN(Cc1ccco1)c1cnc(S(C)(=O)=O)nc1C(=O)Nc1ccccc1Cl 8654567 ZLLBIUWGLQCXPU-UHFFFAOYSA-N 527.002 4.594 0 50 KJAA aggregator Cc1ccccc1CN1c2ccccc2-c2nc(SCC(=O)NCCc3ccccc3)ncc2S1(=O)=O 8673231 CZKGXUTZKVHREM-UHFFFAOYSA-N 530.675 4.612 0 50 KJAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(F)c(F)c3)cnc21 14740398 LEKNZOJDQAKWQO-UHFFFAOYSA-N 508.525 4.541 0 50 KJAA CCOC(=O)c1sc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(Br)c(O)c(OCC)c4)[C@H]3C2=O)c(C(=O)OC)c1C 245245116 AAYYNCIIYJVLAB-MQSCRBSSSA-N 659.511 4.938 0 50 KJAA COC(=O)COc1c(OC)cccc1[C@H]1CC(=O)Oc2c1c(C)cc1oc(=O)cc(-c3ccccc3)c21 253413680 VKJOMTBYTUVARG-HXUWFJFHSA-N 500.503 4.770 0 50 KJAA biogenic COc1cc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC 253471400 RBICTJODMMLJMH-OAQYLSRUSA-N 521.541 4.544 0 50 KJAA O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2nc(-c3ccc(I)o3)no2)CC1 1857799911 NECBGNQDPBYSGV-UHFFFAOYSA-N 553.300 4.521 0 50 KJAA Cc1cc(Br)ccc1-n1cc(CN2[C@@H](C)CN(C(=O)c3nccnc3C(=O)Nc3ccc(Cl)cc3)C[C@H]2C)nn1 2325830331 GDRCXOMVCWSUOP-KDURUIRLSA-N 623.943 4.769 0 50 KJAA Cc1cc(C)cc(N(CCC(=O)N2CCNC(=O)[C@H]2c2ccc(F)cc2C)S(=O)(=O)c2ccc(Br)cc2)c1 2325833556 MIPLIXRTYNHVEX-HHHXNRCGSA-N 602.526 4.799 0 50 KJAA Cn1nc2c(c1C(=O)N1CCCCN(C(=O)c3cn(-c4ccccc4)nn3)CCCOc3cccc(c3)-c3nccn3CC1)CCCC2 2356135212 TZTUJDPOJHSUFE-UHFFFAOYSA-N 647.784 4.591 0 50 KJAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 1146246 AQNNQAHTZSVKCX-UHFFFAOYSA-N 531.439 4.921 0 50 KJAA COc1cc(CN2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)ccc1O 101751089 IAGFGIUKDKXLOH-OZXSUGGESA-N 539.648 4.763 0 50 KJAA COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c(OC)c1OC 102168985 DBFXYXGNFKCUDP-AHWVRZQESA-N 556.078 4.597 0 50 KJAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(Cc3ccccc3)C2)cc1OC 102670075 PWNYDWWVESZTAR-RRPNLBNLSA-N 527.665 4.586 0 50 KJAA COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 150346886 QPHBEJADZCSKCY-GONXPTGJSA-N 673.726 4.724 0 50 KJAA in-vitro COC(=O)CC[C@@H]1CN(Cc2ccc(C)cc2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 206923210 BAVZFWOPJPUZLZ-BVAGGSTKSA-N 503.609 4.980 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(F)c(Cl)c2)C[C@H]1C 888090866 YBJYZDRAOFUUGD-INFYLKHNSA-N 616.429 4.631 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(CSC)o3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952856434 HSYAGQWXXXUOMN-WUFINQPMSA-N 623.772 4.712 0 50 KJAA O=C1NCCCOc2cccc(c2)[C@H]2c3ccc(cc3CCN2C(=O)c2ccc[nH]2)Oc2ccc(O)c1c2 952865863 XAERSXUFRWURJZ-NDEPHWFRSA-N 509.562 4.813 0 50 KJAA O=C(c1ccc(=O)n(-c2cccc(Br)c2)c1)N1CC[C@H](C2CC2)[C@H]1Cn1cc(COc2cc(F)cc(F)c2)nn1 2325844995 WLGLUUJOYRRCMX-KAYWLYCHSA-N 610.459 4.990 0 50 KJAA CN(CC(N)=O)C(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)ccc2Sc2cccc(F)c2)c1 2325853586 VUKXUSZCOZMBPU-UHFFFAOYSA-N 505.493 4.805 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccc(C)cc2)cc1OC 854499 COUHYRHHVPBRPN-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)n1 2369624 HLQOLZHEKXTDFE-UHFFFAOYSA-N 532.072 4.889 0 50 KJAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CCC(=O)O)[C@H]3c2ccc(OC)c(OC)c2)cc1OC 8431625 VYQJMTHVOPSRHB-FMMYPLAASA-N 508.571 4.709 0 50 KJAA COc1ccc(-c2nc(CN3CCC(C(=O)NC4CCN(Cc5ccccc5)CC4)CC3)c(C)o2)cc1OC 15942328 AJAVVUSBEFBYFK-UHFFFAOYSA-N 532.685 4.660 0 50 KJAA O=C(CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2ccccc2F)CC1)N1CCCCC1 299797784 PGXBJGYSFHFVAG-BHBYDHKZSA-N 518.721 4.598 0 50 KJAA C[C@H]1CN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(Cl)cc3)C2=O)C[C@@H](C)N1Cc1cn(-c2ccc(Br)cc2Cl)nn1 2325830155 ARVWPKZIQHOFCN-MFEFFIJZSA-N 649.377 4.663 0 50 KJAA Cc1cccc(NS(=O)(=O)c2cc(NC(=O)c3nnn(Cc4ccc5ncccc5c4)c3C)ccc2C)c1 2325852740 QUQQYGOMETYNHU-UHFFFAOYSA-N 526.622 4.853 0 50 KJAA COc1cc(-c2cn([C@@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 43201897 AAHNBILIYONQLX-JOCHJYFZSA-N 514.483 4.670 0 50 KJAA COc1ccccc1CCC(=O)N(Cc1ccc(OCCc2scnc2C)c(OC)c1)[C@H]1CCCCNC1=O 102230244 GRHUIPMKJYCUHC-DEOSSOPVSA-N 551.709 4.720 0 50 KJAA CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc1c(CC)cccc1CC)C2=O 150392000 XWMZTZIFNSCTMQ-NRFANRHFSA-N 641.721 4.898 0 50 KJAA COc1ccc2[nH]cc(CCNC(=O)CCCNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2c1 150653745 OCVXWUJFVJSMBP-LJAQVGFWSA-N 642.753 4.904 0 50 KJAA biogenic C[C@H]1OC(C)(C)N(C(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O 169722883 FFOYZGOZWLCJDO-VHEIIQRDSA-N 528.605 4.573 0 50 KJAA in-vitro COc1ccccc1N1CCN([C@H]2CCN(Cc3ccccn3)C[C@H]2CCC(=O)Nc2ccc(C)cc2)CC1 211187669 RWDVEYOCMZFOJB-UHSQPCAPSA-N 527.713 4.830 0 50 KJAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 239159629 MMYIYGIKDRXFMK-LRCWMBONSA-N 531.608 4.744 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCc2cn[nH]c2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775979825 NHKVXFLTZOOTOA-UIOOFZCWSA-N 690.896 4.615 0 50 KJAA O=C(NC1(CO)CC=CC1)c1cc(N2CCC(c3nc(-c4ccncc4)cs3)CC2)nc2ccccc12 1875360889 LLVIATUVGXVQAA-UHFFFAOYSA-N 511.651 4.948 0 50 KJAA COC(=O)C1(n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CCN(C(=O)Cn2c(-c3ccc(F)cc3)c(C)sc2=O)CC1 2325831692 NRYDIKPOHXHOHR-UHFFFAOYSA-N 604.491 4.781 0 50 KJAA O=C(NCc1cc(Br)nc(Br)c1)C(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 2325832434 HTEIPHVGXGOEAL-HSZRJFAPSA-N 606.746 4.810 0 50 KJAA CCOC(=O)c1sc(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(C(=O)OCC)c1C 1231001 MNIKWGRGPRFPAN-UHFFFAOYSA-N 508.346 4.531 0 50 KJAA CCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5F)c5ccccc54)c(=O)n3n2)cc1 2259737 MSSWRFSHHQHWSZ-IZHYLOQSSA-N 526.593 4.601 0 50 KJAA O=C1c2cccc(N3CCN(Cc4ccc5c(c4)OCCO5)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1 11786279 IQKSWEOWWXFRPI-UHFFFAOYSA-N 537.538 4.595 0 50 KJAA COc1cc(C(=O)N[C@H](NC(=S)Nc2ccccc2Br)C(Cl)(Cl)Cl)cc(OC)c1OC 59829413 GFSRQGIMXLGKHN-QGZVFWFLSA-N 571.708 4.888 0 50 KJAA COc1cccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4cccc(OC)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1 150424612 OGRCFSXNFPABLX-MDZDMXLPSA-N 638.676 4.872 0 50 KJAA CCc1ccc(-n2ccc(=Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)cc1 238881506 AHAMYCRDNBNHOB-KMKVIZFGSA-N 748.928 4.515 0 50 KJAA COc1ccc(NC(C)=O)cc1NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253412070 PTKOITGSJBSWRO-VWLOTQADSA-N 632.714 4.661 0 50 KJAA biogenic COC(=O)COc1cccc([C@@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C(O)=C32)c1 888089421 BEPBEYMDGHNJIJ-MYFDSQFMSA-N 612.031 4.760 0 50 KJAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCC(=O)Nc2nc(C)cs2)cc1 1857526496 JPMICTSHTXVTMG-UHFFFAOYSA-N 531.590 4.894 0 50 KJAA O=C(N[C@@H](c1ccc(Cl)cc1)c1nn[nH]n1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 1875340721 OORHGZZKDPNERY-VDVKDMFPSA-N 515.017 4.685 0 50 KJAA O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 2325706780 IEYPISFCJOJSLV-UHFFFAOYSA-N 623.312 4.703 0 50 KJAA COc1ccc(C(=O)N2C[C@H](C)N(Cc3ccccc3)[C@@H](C)[C@H]2C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 2325834182 DHASITSXUKDMPV-CCDWMCETSA-N 611.208 4.983 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(SC)cc2)cc1 678260 CGBJKBQYNPRMBM-UHFFFAOYSA-N 516.641 4.658 0 50 KJAA CS(=O)(=O)c1ccc2nc(NC(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(F)(F)F)n4n3)sc2c1 2781634 OXWAQCDESLXQKO-UHFFFAOYSA-N 535.504 4.820 0 50 KJAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 38147454 IYOZOWCADJZVQX-XMMPIXPASA-N 543.414 4.579 0 50 KJAA CCOC(=O)C1=C(COC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=O)N[C@@H]1c1ccco1 136191639 IUWDDLITVAYAOS-XMMPIXPASA-N 540.956 4.549 0 50 KJAA COC(=O)[C@@]1(C)C=C(N(C(=O)C(=O)N(C2=C[C@](C)(C(=O)OC)N(c3ccccc3)C2=O)c2ccccc2)c2ccccc2)C(=O)N1c1ccccc1 150417574 FIOVYMUEZCSCJB-XRSDMRJBSA-N 698.732 4.778 0 50 KJAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247707127 FYRCJEBTIREUPS-NGSHPTGOSA-N 543.373 4.576 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 252522989 BOYPMCVOEHOKMU-QABAHCOQSA-N 666.816 4.769 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1cccc(O)c1 888090191 HTWKRMYYGFDREF-IZRIWUHASA-N 539.968 4.914 0 50 KJAA CC(C)(C)OC(=O)N1CC(C(=O)N[C@H](c2cc(F)cc(Br)c2)C2CC2)(n2cc(-c3ccc(N)c(F)c3)nn2)C1 2325836451 MXZWHISTXFREAY-QHCPKHFHSA-N 603.468 4.782 0 50 KJAA O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1ccc2[nH]c(-c3ccc(Cl)cn3)nc2c1 2325847713 OQCPSXQIEIAHJZ-UHFFFAOYSA-N 617.069 4.687 0 50 KJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc2c1CC[C@@H](C)C2 2109014 UBMMPWIYJFDHNY-GFCCVEGCSA-N 507.037 4.668 0 50 KJAA aggregator COc1cccc(CCN2C(=O)c3cccc(N4CCN(C(=O)c5[nH]c6ccc(Cl)cc6c5C)CC4)c3C2=O)c1 102705815 ITWNRKIGMPEALM-UHFFFAOYSA-N 557.050 4.939 0 50 KJAA Cc1ccccc1CSc1nnc(CCNS(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)n1-c1ccc(F)cc1 299756982 FQCOTCLCURAMNT-LYZGTLIUSA-N 556.729 4.864 0 50 KJAA COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1Cl 888090705 OXGGGXWDWWTCJZ-AYUPETMSSA-N 628.465 4.501 0 50 KJAA CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]1(C)[C@H]32 1772820205 WGBLBVXSYGYVPN-BACMDTFESA-N 512.643 4.785 0 50 KJAA C[C@@H](NC(=O)c1ccc(Cn2cc(COc3cc(Br)ccc3C(=O)O)nn2)cc1)c1cccc(F)c1 1875327149 SDINURHEXNIUPN-MRXNPFEDSA-N 553.388 4.996 0 50 KJAA CC(C)[C@@H](OC(=O)c1cc2ccc(Br)cc2c(=O)o1)C(=O)N1CCSc2ccccc21 1875345694 GIKVLBTYKYUWMM-HXUWFJFHSA-N 502.386 4.876 0 50 KJAA C[C@H](NC(=O)CCCCCCCCC(=O)N[C@H](C)[C@@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 101057653 PZRMTWUETISIOM-OPQYHKBDSA-N 524.658 4.797 0 50 KJAA Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCCC[C@@H]1c1cccnc1 101742103 MPAXQGDUASWPMR-HHHXNRCGSA-N 555.635 4.933 0 50 KJAA COc1ccccc1-c1noc(CCCC(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)n1 1857688907 GCGPCIFXJFBRGE-XMMPIXPASA-N 546.668 4.693 0 50 KJAA Cc1ccc(C(=O)N2C[C@H](C)N(Cc3cn([C@@H](C)c4c(F)cc(F)cc4F)nn3)[C@H](C)C2)cc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 2325848649 MRSBHRSIYYBULK-PHJZJKEYSA-N 620.676 4.804 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1209613 ZAXABUSVRBBXGS-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C 2843003 JBYZWYMMNBJARJ-CYBMUJFWSA-N 508.431 4.661 0 50 KJAA COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(Cl)c2)cc1OC[C@@H]1CCOC1 12151764 OOZABRTYXYVZDA-OAQYLSRUSA-N 503.020 4.550 0 50 KJAA Cc1cc(=O)c(C(=O)N2CCC[C@@H](C(N)=O)C2)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccc3c(c1)OCO3)C2 102226639 ICAZEEJPVRMNPO-NSYGIPOTSA-N 585.604 4.620 0 50 KJAA COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccc(OC)cc1)c1ccc(OC)cc1 226630346 HBNFEGPBZAGIPM-HWJGEBQJSA-N 521.569 4.914 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCc4ccccc4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253413741 VOPFBQYKRXUZJK-YTMVLYRLSA-N 631.795 4.982 0 50 KJAA biogenic Cc1cc(-n2cc(CN3CCC(NC(=O)c4nn(-c5ccccc5F)cc4Br)CC3)nn2)ccc1Br 2325836445 MTNJVEPALHVEKG-UHFFFAOYSA-N 617.321 4.820 0 50 KJAA C[C@H](Cc1ccc(Br)cc1)C(=O)N1CCC(C(=O)NCc2cn(-c3ccc(F)cc3Br)nn2)CC1 2325836756 ULSPSZVUHRVQLH-MRXNPFEDSA-N 607.322 4.665 0 50 KJAA COc1ccc(C(=O)c2cn(-c3ccc(C(=O)N4CCC[C@H](c5n[nH]c(C6CCCCC6)n5)C4)cc3)nn2)cc1 2325852764 RSKWVTHBWXJITC-QHCPKHFHSA-N 539.640 4.693 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(I)cc4)c3)c(=O)n2[C@H]1c1ccccc1 8454761 SBQNTUDLZPNWNN-ASZNLBCTSA-N 666.537 4.991 0 50 KJAA COc1ccc(N(C(=O)c2ccccc2Br)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 12291361 KMDMZMRIDZSUMJ-UHFFFAOYSA-N 506.374 4.511 0 50 KJAA CCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 100720306 AVHHAKSEHGBQJW-QGZVFWFLSA-N 600.693 4.881 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(Br)cc3)c2=O)=N1 100871390 DSIJPWDLZMYJKO-YJADQXIJSA-N 551.487 4.803 0 50 KJAA COc1ccc(/C=C/C(=O)N(Cc2ccc(OC3Cc4ccccc4C3)cc2)[C@H]2CCCCNC2=O)cc1OC 102713644 CZTBWHFLDGHEFQ-AELSSEKOSA-N 540.660 4.961 0 50 KJAA COc1ccccc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 150387764 PJLMLBCQWBISRO-IBGZPJMESA-N 914.010 4.916 0 50 KJAA Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(c5ccccc5C)C(=O)[C@H]4[C@@H](c4ccccc4)N3[C@H]2C1=O 248109680 MXMUZKZWMUCQNP-VQKSECAYSA-N 582.660 4.748 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCc3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2 252536549 IVSUYSUTUZELBO-HHHXNRCGSA-N 656.784 4.627 0 50 KJAA Cc1ccc(Br)c(S(=O)(=O)NCCN2CCC(=O)N(CCc3csc(-c4ccccc4Cl)n3)C2=O)c1 2325830529 LABNKUXQFUNBOG-UHFFFAOYSA-N 611.971 4.710 0 50 KJAA Cc1ccc(C[C@H](CO)CNC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1Br 2325834713 SJYUCZPQMGQYDP-QFIPXVFZSA-N 621.544 4.726 0 50 KJAA Cc1cc(C)c2c(CC(=O)N3CCCCN(C(=O)[C@H]4CCS(=O)(=O)C4)CCCOc4cccc(c4)-c4nccn4CC3)coc2c1 2356134848 FUAGRHVMYSQNFD-NDEPHWFRSA-N 646.810 4.810 0 50 KJAA O=C(N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl)c1ccccc1F 100702075 GCZLFGHIRHZLQJ-CQSZACIVSA-N 546.620 4.843 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 253535884 PVSZWFQUCCPVRA-WJOKGBTCSA-N 671.839 4.617 0 50 KJAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@H]1[C@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H](C)CC(=O)O)CC[C@H]12 257356482 IHXQHJYTUOOAEI-SRKPQZOFSA-N 520.663 4.771 0 50 KJAA CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952862077 JXNNSTIPGVWQRZ-KYJUHHDHSA-N 589.664 4.797 0 50 KJAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cccc3cc[nH]c23)CCCNC(=O)c2csc1n2 1772817224 JAARWMJZCUAEBN-CUBQBAPOSA-N 669.833 4.884 0 50 KJAA CC(C)(C)OC(=O)Nc1ccc2c(ccn2CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1 1875359178 WXEDYORZAMJIHK-UHFFFAOYSA-N 527.375 4.502 0 50 KJAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Br)cc1F 59630686 ZRKIUWPHIRILJK-UHFFFAOYSA-N 561.264 4.727 0 50 KJAA CC(C)CCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 59758365 WJIWVARIFBKTFJ-RUZDIDTESA-N 555.469 4.858 0 50 KJAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2cc(OC)c(OC)c(OC)c2)c1O 253496481 GDXDCEIYFGZNNT-INIZCTEOSA-N 579.433 4.841 0 50 KJAA COc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@H]4C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)N4C3)o2)cc1 1704315988 HYEJKMUQBKMMFS-RKHUOKGWSA-N 667.807 4.824 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1ccc(Cl)c(C)c1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775979815 ZJRRVMSEAFPLJH-HHHXNRCGSA-N 631.129 4.889 0 50 KJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 1110343 XOFOOAATNMIRBL-UHFFFAOYSA-N 506.365 4.759 0 50 KJAA Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 1130637 UBHVASKTWUWRNS-UHFFFAOYSA-N 543.114 4.873 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 150439302 ZNENVFOCSWBXAM-ASZNLBCTSA-N 696.563 4.999 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccccc3)C2)c1 170618268 UUVCYKXLHANRLZ-QHCPKHFHSA-N 504.033 4.642 0 50 KJAA Cc1c(Br)ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1C 239046640 FVFJRTRWBMPEIS-KYXRZVFMSA-N 519.439 4.669 0 50 KJAA COC(=O)c1sc2ncnc(N3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)c2c1C 1857740855 PQWQGXOHLLMBHH-GMISPTPDSA-N 569.772 4.571 0 50 KJAA O=C(OCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccc(/C=C/c2ccc3ccccc3n2)cc1 1875352241 YGYNAGJYDYHXKY-KPKJPENVSA-N 533.628 4.841 0 50 KJAA O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CCCN(C(=O)C[C@@H](NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2Cl)C1 2325834901 XRCBYHMEFAEPTQ-OALHLCOBSA-N 616.995 4.715 0 50 KJAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H](C(=O)N[C@H]3CCCN(c4ccc(Br)c(C)c4)C3=O)C2)cc1 2325844726 PKDTYQNJRRSOOT-YWEHKCAJSA-N 610.574 4.741 0 50 KJAA Nc1ncnc2c1ncn2Cc1cn(C2CCN(C(=O)c3cccc(C(=O)N[C@H](Cc4ccccc4)c4nc5ccccc5s4)c3)CC2)nn1 2325848556 JPFSCTPFAGWOTM-GDLZYMKVSA-N 683.802 4.849 0 50 KJAA O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1)Nc1ccccc1Cl 1077711 XJJYTXBBDMRJSR-HXUWFJFHSA-N 531.396 4.808 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c(Cl)c(C)nn3C)n2Cc2ccco2)sc(C)c1C 2743665 IVTLHGUPKCOCRY-UHFFFAOYSA-N 549.078 4.868 0 50 KJAA COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1 4556571 XQFLSGUZSODAOB-AYQJTBPPSA-N 739.782 4.804 0 50 KJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)CCc3ccc(C)cc3)c(N3CCOCC3)nc2c1 12278413 TYOMRVQYMQXMAX-MHZLTWQESA-N 503.643 4.529 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)CCc3c(C)noc3C)CC1)C(=O)NC2 1772700589 GYJADDKRRMMKAZ-UHFFFAOYSA-N 698.773 4.912 0 50 KJAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775979426 HYWCHFIGMPCYBX-XDCSYDRFSA-N 698.821 4.636 0 50 KJAA C[C@@]12CCC[C@@](CNS(=O)(=O)c3cnc(NCc4cccc(F)c4F)c(C(F)(F)F)c3)(CO1)C2 1875350437 MYICJQVBCRVNPB-LEWJYISDSA-N 505.509 4.618 0 50 KJAA O=C(c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)N1CC(O)(c2cn(Cc3ccc(F)nc3Br)nn2)C1 2325830266 DFWZFMJJWBVAOA-ATVHPVEESA-N 601.436 4.595 0 50 KJAA Cc1ccccc1C(=O)/C=c1/s/c(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n1CC(=O)N1C[C@@H](C)O[C@H](C)C1 2325835951 YSBPPURBIRIFIG-GHVVFFQWSA-N 611.547 4.913 0 50 KJAA Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3C[C@@H](C)C[C@@H](C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325838229 JJIAUUWEDMUPAM-PSWAGMNNSA-N 601.773 4.693 0 50 KJAA COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)c1 1120577 KTXJHNQXSCRTMV-UHFFFAOYSA-N 508.003 4.590 0 50 KJAA CCOC(=O)C[C@H](NC(=O)c1cc2c(n(-c3ccc(OC)cc3)c1=O)CC(C)(C)CC2=O)c1ccc(C)cc1 12413160 BYLXAKXPHNKWRX-VWLOTQADSA-N 530.621 4.734 0 50 KJAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3cc(OC)ccc3OC)cnc2n1CC(C)C 14541417 MYZRHHJFPOOVGK-UHFFFAOYSA-N 517.586 4.756 0 50 KJAA CSc1ncc(Cl)c(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)n1 59626831 IJFJVPZFVYLZHI-UHFFFAOYSA-N 524.093 4.792 0 50 KJAA COc1cc(C[C@@H](C)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)ccc1O 102371587 KACGIUXKKMUSDE-LJQANCHMSA-N 553.581 4.969 0 50 KJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 137663439 HWJJTOQXICMKRM-OYUWMTPXSA-N 502.567 4.934 0 50 KJAA O=C(Cn1cc(C(=O)c2ccc3ccccc3c2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(Cl)cn1 216551366 JZRXMHYPWGXEBZ-UHFFFAOYSA-N 511.921 4.802 0 50 KJAA COC(=O)CC[C@@H]1CN(Cc2ccc(OC)c3ccccc23)CC[C@@H]1N1CCN(c2ccccc2OC)CC1 247904610 SADIWQFHQRITTR-NAKRPHOHSA-N 531.697 4.823 0 50 KJAA CCOc1ccc(CCNC(=O)C[C@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1OCC 253470760 CMXRZKQPGBDRLL-JOCHJYFZSA-N 545.588 4.906 0 50 KJAA CNC(=O)CS(=O)(=O)c1ccc(C(=O)N(C)C(Cc2ccc(Br)cc2)Cc2ccc(Br)cc2)cc1 2325832149 ACBVBHNKWYDHRF-UHFFFAOYSA-N 622.379 4.657 0 50 KJAA Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1S(=O)(=O)NCCO 3617883 SXQNLHOHCFLVGM-UHFFFAOYSA-N 518.517 4.518 0 50 KJAA C=CS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c(OC)c1 33353132 FERTZPIHTVPQBJ-KRWDZBQOSA-N 601.759 4.788 0 50 KJAA CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(Cl)cc3)C(C)C)n2C)cc1 59595557 GKMJXJMOLLXMIN-OAQYLSRUSA-N 530.050 4.503 0 50 KJAA CCOC(=O)NCc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2Cc2nccc3cc(OC)c(OC)cc23)cc1 59617189 XUBSXTGFRLPDBK-UHFFFAOYSA-N 595.674 4.907 0 50 KJAA Cc1cc(F)ccc1[C@H]1C(=O)NCCN1C(=O)[C@@]1(n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CCN(C(=O)OC(C)(C)C)C1 2325831063 YMWFOFSTAWXMEC-PWUYWRBVSA-N 617.509 4.735 0 50 KJAA COC(=O)c1occc1Cn1cc(-c2cnn3c2CN(C(=O)[C@@H](c2ccccc2)c2ccc(Br)cc2)CC3)nn1 2325836929 ZCLCOAMJSMVUPQ-SANMLTNESA-N 601.461 4.506 0 50 KJAA O=C(NS(=O)(=O)c1cc(Br)ccc1Br)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 2325845548 KLIQORWUVROHBS-HXUWFJFHSA-N 612.727 4.937 0 50 KJAA COC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc3c2=O)cc1 3196798 KJKFXXMBGHAPJS-QFIPXVFZSA-N 511.527 4.827 0 50 KJAA biogenic COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4c[nH]nc4-c4ccccc4)c(=O)n32)cc1 8441796 SMDXJXRMGSKJKE-RGDUZTMSSA-N 561.667 4.581 0 50 KJAA CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1 72318121 UZWDCWONPYILKI-UHFFFAOYSA-N 506.605 4.937 0 50 KJAA fda COc1cc(C(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc(OC)c1OC 100727654 NICYDNNDMACHOV-QGZVFWFLSA-N 527.257 4.779 0 50 KJAA COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC[C@H]2CCCO2)cc1 103403126 PVBVLRSSRJNQGK-WWOVWOHCSA-N 525.399 4.784 0 50 KJAA Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)cc1Br 239046843 FXFIRZYOZWVQGV-KYXRZVFMSA-N 519.439 4.669 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCC(=O)Nc3ccc(C(N)=O)cc3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443382 MIUCDBHESUKLIS-IDISGSTGSA-N 685.730 4.684 0 50 KJAA COC(=O)[C@@H](C)NC(=O)[C@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1 2325826755 LSDFYBFPXPFWSZ-AMGIVPHBSA-N 511.707 4.553 0 50 KJAA Cc1cc([C@H](C)n2cc(C3(O)CN(C(=O)c4cnc5c(cnn5Cc5cccc(Cl)c5)c4)C3)nn2)ccc1Br 2325830591 MSFJPMYUUPJYAD-SFHVURJKSA-N 606.912 4.748 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n2[C@H]1c1ccc(F)cc1 2106218 DQQJRBJHGJMXCH-YRSDHNRQSA-N 594.611 4.803 0 50 KJAA Cc1ccc(Cc2nnc(NC(=O)C[C@H](CN(C)S(=O)(=O)c3ccccc3)c3ccccc3)s2)cc1 12447728 DYAUDXDLKYLYGS-HSZRJFAPSA-N 520.680 4.870 0 50 KJAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14531551 RCTRHHSOKXFIFI-IEBWSBKVSA-N 503.603 4.732 0 50 KJAA CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 100578202 JJMKRUDSFYIVFM-SANMLTNESA-N 504.558 4.640 0 50 KJAA O=C(CNC(=O)c1cccc(Br)c1)Nc1ccc(Br)cc1C(=O)c1ccccc1 170612676 QGOQRZAXUJUAFA-UHFFFAOYSA-N 516.189 4.811 0 50 KJAA Cc1cc(F)cc(C(=O)N2CC(=O)N[C@@H](CC(C)C)c3nc(cs3)C(=O)N[C@@H](Cc3ccccc3)c3nc(C)nn3CC(=O)N[C@@H](C(C)C)C2)c1 1704323794 ZKCUIYKGOBLDJR-OIFRRMEBSA-N 716.884 4.705 0 50 KJAA Cn1ccc(C(=O)Nc2cccc(C(=O)N3CCN(C(C)(C)c4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)CC3)c2)n1 2325831082 YXDBDXIBWHHMDE-UHFFFAOYSA-N 601.926 4.906 0 50 KJAA COc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4ccccc4F)CC3)c(F)c2)cc1Br 710699 ZUHIVCNFRUGEFQ-UHFFFAOYSA-N 515.354 4.929 0 50 KJAA COc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3cc(Cl)ccc3Cl)c(=O)c2c1C 957825 PYWWJKGKFRZOPL-UHFFFAOYSA-N 517.394 4.973 0 50 KJAA CCOC(=O)C1=C(C)N=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H]1c1ccc(OC)c(OC)c1 974087 WYGXEVQGKPYDCV-IFMALSPDSA-N 545.455 4.901 0 50 KJAA COc1cc(OC)c(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 3661064 XYOSDAOXFUOESJ-RPBOFIJWSA-N 510.974 4.924 0 50 KJAA O=C(c1ccc(-n2cccn2)cc1)N1CCOc2c(cc(-c3cccnc3)cc2OC[C@@H]2CCCCO2)C1 12148794 QCULJEMSPAUEBA-MHZLTWQESA-N 510.594 4.917 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)cc1 59627361 WRLPEHMGSAEMCC-UHFFFAOYSA-N 539.610 4.988 0 50 KJAA COc1cc([C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC 150343531 BNVMFCREHRTWMW-UUWRZZSWSA-N 650.736 4.703 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2 150652946 IGXOBAWLEYMVMI-HOFKKMOUSA-N 645.782 4.589 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653168 HGONMCQJTYSXTG-CUBQBAPOSA-N 659.809 4.632 0 50 KJAA biogenic COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCCn2ccnc2)cc1 207556604 IZKMVPQFMQPPSK-JJIBRWJFSA-N 549.425 4.892 0 50 KJAA COc1cc2ccc1OCCCN(C(=O)c1cccnc1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C 1775980229 VGMVIZPVVSKKAY-LJAQVGFWSA-N 650.736 4.584 0 50 KJAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)ccc1Br 1151825 OLRCJYJZVIEZHZ-UHFFFAOYSA-N 559.895 4.816 0 50 KJAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)c1 1218813 ADPCNWMQPFMZDA-INIZCTEOSA-N 541.682 4.879 0 50 KJAA Cc1c(NC(=O)C(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C23CC4CC(CC(C4)C2)C3)c(=O)n(-c2ccccc2)n1C 100449418 BGXUIUDDPUAMFE-UHFFFAOYSA-N 608.743 4.692 0 50 KJAA COC(=O)[C@H]1Cc2ccc(Br)cc2CN1C(=O)Cc1csc(Cc2cccc(Cl)c2)n1 1875346547 HGWXVQBZRCPAQN-HXUWFJFHSA-N 519.848 4.819 0 50 KJAA CCOC(=O)c1c(C(=O)OCC)c2cc(-c3cc(OC)c(OC)c(OC)c3)ncn2c1C(=O)c1ccccc1 633086 QWTBFFAZAICWJM-UHFFFAOYSA-N 532.549 4.612 0 50 KJAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2)sc2c1CCCC2 13769213 RHERRZJDVNWUSM-AHCMPFEKSA-N 512.672 4.729 0 50 KJAA biogenic,in-vitro CCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 100720301 AVHHAKSEHGBQJW-KRWDZBQOSA-N 600.693 4.881 0 50 KJAA COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1 1875252713 YTUSMBAPIXQIIP-MUUNZHRXSA-N 546.583 4.517 0 50 KJAA CSc1ccc([C@]2(NC(=O)c3cc(S(=O)(=O)NCc4ccccn4)c(Cl)cc3Cl)CCOC2)cc1 1875350854 CKUJKWFGJVRSGJ-DEOSSOPVSA-N 552.505 4.634 0 50 KJAA COc1ccc(-c2n[nH]cc2CN2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C2)cc1 2100532964 OWROCIJPQQFKAL-LOSJGSFVSA-N 540.620 4.622 0 50 KJAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)Cc3ccc(Br)cc3)c3ccccc3)CC2)c1C 2325846341 DWJMSZRTMUPUPH-NDEPHWFRSA-N 612.590 4.616 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2[C@@H]1c1ccccc1 2107534 IRTDRLUPQLQBGM-APHAYPQZSA-N 598.574 4.552 0 50 KJAA CCc1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 11981978 ANMZZXJQAHEUBS-UHFFFAOYSA-N 513.560 4.757 0 50 KJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 17320749 DEDPOWKCMUNVBZ-HDICACEKSA-N 528.652 4.642 0 50 KJAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(S(=O)(=O)c1cccc3cccnc13)C2 19228404 MKMIKVGRCYOYBA-XMMPIXPASA-N 516.619 4.961 0 50 KJAA COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 150353626 GVCQJFROALCJKG-OYKKKHCWSA-N 713.600 4.639 0 50 KJAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc(OC)cc2)c1O 253496512 JVXYLJPAAFMPSX-KRWDZBQOSA-N 519.381 4.823 0 50 KJAA CCOC(=O)N1CCN(C(=O)CC[C@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)CC1 1857525551 GXOSOLHKVMYJQT-WQQXISLVSA-N 532.766 4.694 0 50 KJAA NC(=O)c1ccccc1NC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O 641385 GXSOBAWCYYJLCN-UHFFFAOYSA-N 599.855 4.786 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C)cc2)cc1OC 839929 OOWDHVRVHROLBO-UHFFFAOYSA-N 508.518 4.865 0 50 KJAA COc1cc(OC)c(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 3661066 XYOSDAOXFUOESJ-JWQCQUIFSA-N 510.974 4.924 0 50 KJAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)cc1O 14976156 QIDGSZZGOMJYFT-UHFFFAOYSA-N 525.527 4.538 0 50 KJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239038865 FCGAJNUNYXGWCN-VCENLASZSA-N 514.931 4.962 0 50 KJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(OCc2ccccc2)cc1 239425667 UYXUQXBCXWRJIC-UKOYWIHFSA-N 533.580 4.863 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1cccc(O)c1 888090193 HTWKRMYYGFDREF-ULMZNUDNSA-N 539.968 4.914 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)CCn3nc(C)cc3C)CC1)C(=O)NC2 1772704310 LJEXAIYTZXYOQX-UHFFFAOYSA-N 697.789 4.578 0 50 KJAA Cc1ccc(F)c(N2CCC[C@H](NC(=O)C(=O)N[C@H]3C[C@H](c4ccc(Br)cc4)N(C(=O)OC(C)(C)C)C3)C2)c1 2325832670 NZBZZTDUHCBVEQ-WPFOTENUSA-N 603.533 4.849 0 50 KJAA O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccc2cccc(Br)c2n1 2325871531 OYSYSWXBKGIBMF-UHFFFAOYSA-N 517.430 4.644 0 50 KJAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 678236 UINRIIFRUPNGGM-UHFFFAOYSA-N 504.992 4.508 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccsc3)cnc2n1CCc1ccccc1 14748626 RYJYQQMOQUTNLT-FQEVSTJZSA-N 504.612 4.714 0 50 KJAA Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)OCC(=O)Nc1ccc(Cl)cc1C)C2=O 150391997 HMXQYWFDDGEFNH-QGZVFWFLSA-N 626.449 4.572 0 50 KJAA O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5O)[C@H]34)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 241338640 MCQJXXZRIXGSNV-YRWUHNFGSA-N 544.576 4.839 0 50 KJAA CCOC(=O)c1cnn(C)c1CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CN(C(=O)OC(C)(C)C)C1 685944005 UXAILWVFAYEDCJ-UHFFFAOYSA-N 560.651 4.967 0 50 KJAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NC[C@H](O)c2ccc(O)cc2)cc1 1857526478 IYRSPEVCKCKWEE-QHCPKHFHSA-N 513.546 4.930 0 50 KJAA COc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 1857799899 MDBWXKZJQBBRQQ-UHFFFAOYSA-N 544.054 4.860 0 50 KJAA CN(CCN(C)C(=O)[C@@H]1CCC(=O)N1Cc1ccc(Br)cc1)Cc1cn(-c2ccc(Br)cc2Cl)nn1 2325830280 DLVRUOUSXNEQID-QHCPKHFHSA-N 638.792 4.527 0 50 KJAA C[C@H](c1ccccc1Br)n1cc(C[C@H]2CN(C(=O)c3cnn(-c4ccccc4Br)c3)CCO2)nn1 2325831410 GWGSYTTWDYFSKU-XLIONFOSSA-N 600.315 4.682 0 50 KJAA Cc1ccc2nc(Cn3cc(-c4cc(NC(=O)CCn5cnc6ccc(Br)cc6c5=O)ccc4F)nn3)cn2c1 2325835377 KDXRKHVVHQSUSQ-UHFFFAOYSA-N 601.440 4.590 0 50 KJAA CC[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)[C@H](CC)CN1Cc1ccccc1 2325844714 OVLLRKHWDSVOEA-FQLXRVMXSA-N 615.800 4.825 0 50 KJAA c1ccc(COCc2nc(-c3nc(-c4ccccc4)n(-c4ccccc4)n3)n(-c3nc4ccccn4n3)n2)cc1 2325874573 RZJQFCPAOAQJMR-UHFFFAOYSA-N 525.576 4.942 0 50 KJAA COc1ccc(CCNC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cc1OC 885366 ZKHRUICXZFXQGK-UHFFFAOYSA-N 503.546 4.729 0 50 KJAA O=C(Cn1nc(-c2nn(CC(=O)c3ccc(Cl)cc3)c3[n+]2CCCCC3)[n+]2c1CCCCC2)c1ccc(Cl)cc1 2588864 UBMAVFGOWURFSR-UHFFFAOYSA-N 579.532 4.847 0 50 KJAA Cc1ncsc1CCOc1cccc(CN(C[C@H]2CCCO2)C(=O)c2cn(C)c3ccccc3c2=O)c1 19145732 LETHQBUHPDMHOJ-HSZRJFAPSA-N 517.651 4.746 0 50 KJAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1 150487457 QGBQYECAXQRAGE-OLIAQGHGSA-N 666.619 4.850 0 50 KJAA CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)NCCc2c[nH]c3ccccc23)CC1 252694289 IFYVVGCPNFVOGV-QONNDPFASA-N 546.712 4.885 0 50 KJAA biogenic COc1cc2ccc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3cccs3)CCCNC(=O)CC2)N(C(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)C1 1704321310 ILVOCOGRBMJLOS-WEZIJMHWSA-N 786.973 4.884 0 50 KJAA Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CC[C@H](C)C2 2782326 KUSIGSVEYKLLJV-WCQYABFASA-N 518.989 4.722 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8440607 KSKZGMRIMAZNIN-KMBIYUNPSA-N 565.047 4.729 0 50 KJAA CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=Cc4ccccc4N23)cc1 245246053 GSMRCWXPZWMLMS-AOFBEVEVSA-N 555.590 4.863 0 50 KJAA O=C(Oc1ccccc1)C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@H]1[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]21 250538568 PAZFAZFMXJFSRI-VSGRNKEHSA-N 587.415 4.696 0 50 KJAA COc1ccc(C(c2c(O)nc(S)n(-c3ccccc3)c2=O)c2c(O)nc(S)n(-c3ccccc3)c2=O)cc1CN1CCCC1 1775966914 OQCSYLJOLQATPE-UHFFFAOYSA-N 641.775 4.552 0 50 KJAA C[C@@H]1[C@@H](NC(=O)Cn2c(=O)/c(=C\c3ccnn3-c3ccc(F)cc3)s/c2=C\C(=O)c2ccc(C(C)(C)C)cc2)CCC[C@H]1C 2325832165 AIYCYOGFBCRISP-NTCRGXGTSA-N 614.787 4.965 0 50 KJAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 2852384 GMDIHSLQMQGGCR-UHFFFAOYSA-N 541.662 4.617 0 50 KJAA COc1cc2c(cc1OC)[C@@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 3005770 XZTGHLLSGMLDSX-MUUNZHRXSA-N 564.704 4.924 0 50 KJAA CN(C[C@H](CC(=O)Nc1nnc(Cc2ccccc2)s1)c1ccccc1)S(=O)(=O)c1ccccc1 3627832 CYSBVOHUDPXHLE-QFIPXVFZSA-N 506.653 4.562 0 50 KJAA CC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 245309759 GCSFJKUUFZLWCQ-MOLUGRFGSA-N 569.459 4.529 0 50 KJAA COc1cc2ncnc(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3C)c2cc1OC 1875300336 YYLWHUZALAFBNI-UHFFFAOYSA-N 527.625 4.747 0 50 KJAA COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)NCC(C)=O 1875359800 QGEYJIZECGKRQN-FQEVSTJZSA-N 516.623 4.708 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)C1CCN(C(=O)c3ccc(Cl)cc3)CC1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356139903 LZCKAELTWMSPSX-NFTQTCPJSA-N 726.300 4.546 0 50 KJAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1 1131895 RRZDBPXVVKALOI-UHFFFAOYSA-N 517.412 4.612 0 50 KJAA COc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(=O)c3ccccc3)cc2)C1=O 137816834 YOQWWPKGYIQFCM-HZFUHODCSA-N 520.541 4.966 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3cccc(F)c3)C2)cc1 170618244 UPJSLIVUYAJNFZ-HSZRJFAPSA-N 522.023 4.781 0 50 KJAA COc1cc(C(=O)c2coc3ccc(OCC(=O)c4ccc5c(c4)OCCO5)cc23)cc(OC)c1OC 170625288 IWCAKJWIWWBFDT-UHFFFAOYSA-N 504.491 4.723 0 50 KJAA CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@@H]54)[C@H]23)cc1 248083909 WBQKVTIXIWJOTC-USGDIRTKSA-N 538.094 4.834 0 50 KJAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(C(=O)C[C@@H]3NC(=O)c4ccccc43)CC1)Oc1ccc(cc1)OCCNC2=O 1857697510 WVHKJOAKJDTBDQ-YTTGMZPUSA-N 708.743 4.680 0 50 KJAA C[C@H](c1ccc(F)c(Br)c1)n1cc(C2CN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4F)c3)C2)nn1 2325836399 LTENGHZIJRCKEH-MRXNPFEDSA-N 602.461 4.969 0 50 KJAA Cc1ccccc1S(=O)(=O)N1C(=O)c2ccccc2N(S(=O)(=O)c2ccccc2C)C(=O)c2ccccc21 1234926 JNOWYFZVJNYTLF-UHFFFAOYSA-N 546.626 4.688 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)CC(=O)Nc2ccccc2Cl)cc1 2850659 PINPUUPSPIGSND-UHFFFAOYSA-N 506.411 4.570 0 50 KJAA CCCCN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 11791210 DVYBKLFIKRJXOH-QFIPXVFZSA-N 516.667 4.985 0 50 KJAA CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1 77273564 OKZZBPBWGABLJR-UPRLRBBYSA-N 567.646 4.542 0 50 KJAA in-vitro COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 263583844 BZOQTGADCSFWHV-GGIUAXQJSA-N 697.778 4.612 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc4nc(C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 888089289 SRTBIUDMLJHVNE-XMMPIXPASA-N 599.688 4.879 0 50 KJAA O=C(N[C@@H]1CCN(c2ccccn2)C1)c1csc(-c2cccc(S(=O)(=O)NC3CCCCCCC3)c2)n1 2325874364 KBFRPJQGVPWWTQ-JOCHJYFZSA-N 539.727 4.605 0 50 KJAA O=C(c1ccc2c(c1)CCCO2)N1CCCCN(C(=O)c2cnc3cccnn23)CCCOc2cccc(c2)-c2nccn2CC1 2356134187 CFGMVYZMCAHSAB-UHFFFAOYSA-N 619.726 4.765 0 50 KJAA Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl 2461349 LLWVKUGTMBXWSH-QHCPKHFHSA-N 510.377 4.702 0 50 KJAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 227237497 UMVXMLNBWBDDBL-QYOOZWMWSA-N 557.400 4.619 0 50 KJAA CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N(Cc1cn(C)nc1C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 685943480 CXQRZWZTLSUAKY-CLJLJLNGSA-N 576.650 4.504 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(SC)cc2)C[C@H]1C 888088558 FWFWAJBPPRBUML-ZQQKKWTNSA-N 610.088 4.561 0 50 KJAA Cc1cc(/C=c2\s/c(=C\C(=O)c3ccc(C(C)(C)C)cc3)n(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2=O)ccc1Oc1cccnc1 2325834075 ACMSLBKYIPUJIS-HIORSESUSA-N 625.791 4.831 0 50 KJAA C[C@@H](Sc1nc(CC(=O)Nc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)cs1)C(N)=O 2325852780 SJRBFVCAFZWYKS-GFCCVEGCSA-N 523.562 4.953 0 50 KJAA COc1ccc(S(=O)(=O)N2CCCCN(C(=O)CCc3cccnc3)CCCn3ccnc3-c3cccc(c3)OCC2)cc1 2356137967 CIUGCZSVWPFIOZ-UHFFFAOYSA-N 617.772 4.669 0 50 KJAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1 8869819 URSNOWPIGDBTHB-UHFFFAOYSA-N 502.007 4.784 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2cccc(OC)c2OC)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 102690116 IBTOQIMYMWFUKG-SQJMNOBHSA-N 549.634 4.689 0 50 KJAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccsc3)=NN2C(=O)CN2CCOCC2)c1 170615184 VCRFMIXKFBLPPB-HHHXNRCGSA-N 511.651 4.919 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(Cc1ccccc1C(=O)O)CCCC(=O)N[C@H]2Cc1ccccc1 1857706796 RCCBPNJPZORRNH-WNJJXGMVSA-N 672.808 4.691 0 50 KJAA COc1ccc(CN2CCNC(=O)CCc3cc(OC)c(OC)c(c3)-c3ccc4c(c3)[C@H](CCO4)NC(=O)CC2)cc1Cn1cccn1 1857725909 SMWUYEULYCVBEY-HKBQPEDESA-N 653.780 4.519 0 50 KJAA C[C@@H](C(=O)N1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1)c1cccc(-c2nn[nH]n2)c1 2325853440 PQKDAHOLYXXXMQ-MOADCYBESA-N 529.572 4.549 0 50 KJAA O=C(NCc1cn(Cc2ccccc2C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)nn1)c1cccnc1Cl 2325899536 JEBICLPPSKPYSD-UHFFFAOYSA-N 607.527 4.530 0 50 KJAA COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1OCc1ccccc1 8424765 XAOWQYVYLNZEFK-FYJGNVAPSA-N 540.382 4.649 0 50 KJAA COc1ccc(CN(Cc2cc3cccc(C)c3nc2N2CCC[C@@H](O)C2)C(=O)c2cncs2)cc1 11882242 RSNWEOJZPSAHJQ-HSZRJFAPSA-N 502.640 4.812 0 50 KJAA COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc(O)c(Cc3ccccc3)c2=O)cc1 17945625 IUUOUOAPZYAJJW-UHFFFAOYSA-N 507.999 4.922 0 50 KJAA CCOC(=O)C(=O)Nc1c(Cl)cc(Cc2ccc(Cl)c(NC(=O)C(=O)OCC)c2CC)cc1CC 25586125 AAVHCVUVSMLNLL-UHFFFAOYSA-N 523.413 4.712 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2 97950247 HEAUFWFESGQUMX-MHZLTWQESA-N 634.755 4.510 0 50 KJAA CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1 169618836 GYPRMQYUNZYARE-DJUAPZDMSA-N 502.996 4.596 0 50 KJAA COc1ccc(N2C(=O)[C@@H]3[C@@H](CC(c4ccccc4)=C4[C@H]5C=C[C@@H]([C@@H]6C(=O)N(c7ccc(OC)cc7)C(=O)[C@H]56)[C@@H]43)C2=O)cc1 169683756 ZROUANUJFOYOMA-RXGLJNGSSA-N 586.644 4.905 0 50 KJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2C(=O)O1)OCCO3 1875343394 HMTMYXMDEKMLBL-IQMFZBJNSA-N 501.501 4.973 0 50 KJAA Cc1ccc(N2N=C(Br)C[C@@H]2C(=O)N2CCN(C(C)(C)c3cn(-c4ccc(Br)c(F)c4)nn3)CC2)cc1 2325831295 DDYNPZVKWMVFBF-JOCHJYFZSA-N 633.364 4.844 0 50 KJAA Cc1cc(N2CCC[C@H](NC(=O)c3ccc(CNS(=O)(=O)c4ccc(F)c(Cl)c4)cc3)C2=O)ccc1Br 2325834589 OYEGGZGWKKCKCH-DEOSSOPVSA-N 608.917 4.954 0 50 KJAA CCOC(=O)C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861284 LDEMFMADANUKMH-MHZLTWQESA-N 505.578 4.966 0 50 KJAA C[C@@H]1NC(=O)CN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356138658 PWGQOPJZNCEQEP-QKZGOTKPSA-N 771.947 4.514 0 50 KJAA Cc1c(CN(C)C(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cnn1C 649127 YPBGOLVFBYKTOB-JSGCOSHPSA-N 517.375 4.682 0 50 KJAA Cc1ccc(-c2nnc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ccccc23)cc1S(N)(=O)=O 1180491 DOWSCNCDBGGHKD-UHFFFAOYSA-N 501.612 4.622 0 50 KJAA C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@@]1(C)O 15262615 BKGUPIVDQHHVMV-OUJBPAAASA-N 514.571 4.610 0 50 KJAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccc(Br)o2)cc1 22171412 VZEJWORSEGUUFQ-XMHGGMMESA-N 513.344 4.637 0 50 KJAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2ccc(F)cc2F)CN1Cc1cccc(Cl)c1 32587178 FRMIIXNSCVZUBP-OZXSUGGESA-N 501.980 4.849 0 50 KJAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 33358300 LNGNURYUBFVWPU-UHFFFAOYSA-N 610.505 4.916 0 50 KJAA Cc1cccc(N2CCN(C(=O)COc3ccc(-c4ccc5c(c4)OCO5)cc3CN(C)Cc3nonc3C)CC2)c1C 101780145 ZBESVDZJKYUNSL-UHFFFAOYSA-N 583.689 4.750 0 50 KJAA CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@]2(C)C(=O)c1ccc(Br)cc1 245234737 DGPVGDSSBVTFIC-HBGVWJBISA-N 508.162 4.667 0 50 KJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccc(Cl)cc4)c4sc(=O)[nH]c4S[C@@H]23)cc1 245242090 YUCLXAXGOLLGEG-CBDMQDTOSA-N 567.088 4.944 0 50 KJAA COc1cc2c(cc1OC)CN(C(=O)[C@H](Nc1ccc3c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)C(C)C)CC2 252527975 DWLOFRWSHJHGIY-NDOVKIIASA-N 659.780 4.902 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@H](N)CC(C)C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818077 YNTOABUCLUVAPZ-ZNZIZOMTSA-N 681.929 4.633 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1 6296379 ULGQVFISVKTONR-XMHGGMMESA-N 573.450 4.709 0 50 KJAA O=C(c1sc2ccccc2c1Cl)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19758364 OQBUTRBDGOTUEZ-UHFFFAOYSA-N 504.011 4.762 0 50 KJAA CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5S(=O)(=O)O)C(C)=C4S(=O)(=O)O)c(C)c3CCC(=O)O 85575847 QJGWTFYIBIIBEN-UHFFFAOYSA-N 670.722 4.767 0 50 KJAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(I)cc2)cc1OC 106152290 BHULQXNDENMMRJ-ZHZULCJRSA-N 528.346 4.718 0 50 KJAA CC(=O)c1ccc(-n2cc[n+](-c3nc4ccccc4nc3N=[S@](=O)(O)c3cc(F)ccc3F)c2)cc1 334156935 HHSSEKQFFAROMY-UHFFFAOYSA-O 506.514 4.810 0 50 KJAA COCc1nc(-c2cccc(NC(=O)[C@@H](Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)C(C)C)c2)n[nH]1 409413956 XIBMVLCKFGWSTI-DICHSLLOSA-N 670.767 4.870 0 50 KJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(-c3csc(=N)[nH]3)cc2)cc1 1875351082 KJVQSAKTNUXPKX-RUZDIDTESA-N 512.591 4.766 0 50 KJAA Cc1ccc(C)c(-n2cnc3cc(C(=O)N4CC[C@@H](c5cn(-c6nc(N7CCCCC7)nc(N7CCOCC7)n6)nn5)C[C@@H]4C)ccc32)c1 2325835739 SWEYOCFGDYNGTO-RRPNLBNLSA-N 661.815 4.643 0 50 KJAA O=C(c1ccc(-n2cc(Br)cn2)cc1)N1CCC(c2cc(Cn3cc(COc4ccccc4O)nn3)on2)CC1 2325836739 UDKDSJRYSWLPCI-UHFFFAOYSA-N 604.465 4.567 0 50 KJAA CC[C@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 2325846063 YGNYAIYUQBNZBY-DEOSSOPVSA-N 608.164 4.834 0 50 KJAA Cc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)c1 2468817 KGAMALJFNVSUIS-UHFFFAOYSA-N 556.687 4.738 0 50 KJAA CCOc1cc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(Br)cc1 4473710 AGLKSUJZIQCNIX-QFIPXVFZSA-N 542.455 4.971 0 50 KJAA COc1cc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1O[C@H]1CCOC1 11785374 CTROORQVSZLPHP-NRFANRHFSA-N 538.544 4.548 0 50 KJAA COc1cc(CN(C(=O)c2cccc(F)c2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 12034656 UJBQMAXHLVAGDZ-QFIPXVFZSA-N 511.619 4.532 0 50 KJAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc(Br)c1OC1CCCC1 59630609 YBMUJWXSBQDJHV-QFIPXVFZSA-N 530.488 4.888 0 50 KJAA O=C(N[C@H]1CCS(=O)(=O)C1)/C(NC(=O)c1ccccc1)=C(/Sc1ccc(Cl)cc1)c1ccccc1 100296724 DSKRYGQITIHYLL-HGJUWQSKSA-N 527.067 4.534 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCOc4ccccc4OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 150435144 CKDBBLWICCWLRM-NSQMGQQPSA-N 644.746 4.672 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc(Br)c2)C[C@H]1C 888088549 FPGHPXCKKPQREF-YXUSKKHYSA-N 642.890 4.601 0 50 KJAA COc1ccc(NS(=O)(=O)c2cc(NC(=O)NCCCc3cn(-c4ccccc4)nc3C)ccc2N2CCOCC2)cc1 1875313273 JACRCQJGWHTRIO-UHFFFAOYSA-N 604.733 4.581 0 50 KJAA O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 2923804 ILYFWFZBKVETBE-UHFFFAOYSA-N 500.510 4.510 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl 1857800780 NYBXKXUWLDLNAX-SFTDATJTSA-N 523.014 4.591 0 50 KJAA CNS(=O)(=O)c1cc(C(=O)N2CCC(Cc3cn(-c4ccc(Br)c(C)c4)nn3)CC2)c(Cl)cc1Cl 2325836390 LNJKESBCAWFDPP-UHFFFAOYSA-N 601.354 4.648 0 50 KJAA Cc1sc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n(-c3ccccc3)c(=O)c2c1C 628558 HVQCJWVGHPYIOE-UHFFFAOYSA-N 531.663 4.593 0 50 KJAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O 1425674 XNCBOLWVYADRSQ-XMMPIXPASA-N 546.023 4.641 0 50 KJAA O=C(Nc1nnc(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1)c1ccccc1Br 2849110 MCLDQCHQNMHUIK-UHFFFAOYSA-N 552.907 4.647 0 50 KJAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)c1 3053087 QUDAXJIIGFKHCA-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA CCOC(=O)c1ccc(CNC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccccc2)cc1 6158107 YYJGFROXEVIXSH-UHFFFAOYSA-N 548.694 4.552 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 150632184 ZCHIGJSLZKAHBJ-SLZKQOKCSA-N 664.740 4.594 0 50 KJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 226178637 KUHHFYZRWGDWMX-FRPDMPBLSA-N 527.707 4.671 0 50 KJAA biogenic Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2cccs2)N2[C@H]4C(=O)N(c5cccc(C)c5)C(=O)[C@H]4[C@@H](c4cccs4)N32)c1 239433612 YDONWGSXZCIAEK-WBKISLEQSA-N 594.718 4.871 0 50 KJAA COc1ccc2occ([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(OC)c(OC)c6)coc5c43)c(=O)c2c1 263586661 WQPBEXIQFTXWHL-INIZCTEOSA-N 542.496 4.739 0 50 KJAA biogenic O=C(c1ccc(=O)n(-c2cccc(Br)c2)c1)N1CC[C@H](C2CC2)[C@@H]1Cn1cc(COc2cc(F)cc(F)c2)nn1 2325844998 WLGLUUJOYRRCMX-SXOMAYOGSA-N 610.459 4.990 0 50 KJAA CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2CC(=O)c1ccc(Cl)cc1 2957038 TWYZMGCQUURZNI-UHFFFAOYSA-N 570.067 4.558 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1CCc1ccccc1 14755701 RUTWUCHLCVUSCB-OXJNMPFZSA-N 518.536 4.936 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cc(OC)cc(OC)c3)cnc2n1C[C@H]1CCCO1 102316565 XCBVIWYQVJABNC-JOCHJYFZSA-N 544.608 4.884 0 50 KJAA CCN(Cc1cccc(Br)c1)C(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 2325833677 PYDAJVBCSXIZOH-UHFFFAOYSA-N 604.954 4.912 0 50 KJAA Cc1ccc(C(=O)N[C@H](c2cc(F)c(Br)cc2F)C2CC2)c(-n2cc(C3CCN(S(C)(=O)=O)CC3)nn2)c1 2325836064 BEWIRXACAFCMDY-VWLOTQADSA-N 608.509 4.637 0 50 KJAA C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)C[C@@H](C)N1Cc1cn([C@@H](C)c2ccc(Cl)cc2)nn1 2325836415 LXPKGEVANLVBMO-LFCBLZOASA-N 613.228 4.942 0 50 KJAA Cc1cc(C)n2ncc(C(=O)N(CCC(=O)NCC(C)C)[C@@H](C(=O)NC(C)(C)C)c3cn(C4CCCCC4)nc3C)c2n1 2325839114 JBEDJSSGFXHBBP-MUUNZHRXSA-N 592.789 4.617 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)N[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)C1 2325843360 CKGLATKDBPCHHC-YADHBBJMSA-N 628.431 4.950 0 50 KJAA O=C1CC[C@H](N2C(=O)c3ccc(Sc4cc(C(F)(F)F)nc5ccc(Br)cc45)cc3C2=O)C(=O)N1 2325900924 NSYFHOALLNLIDL-INIZCTEOSA-N 564.339 4.569 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2189863 KUXINJBPXBSCPH-FQWZWQHVSA-N 594.645 4.918 0 50 KJAA Cc1c(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 3034879 UTOVFPOPGGPATK-IBGZPJMESA-N 547.295 4.551 0 50 KJAA O=c1c2cc(I)cc(I)c2ncn1Cc1ccc(C(F)(F)F)cc1 4583890 SHTYXGCYIWHONY-UHFFFAOYSA-N 556.063 4.673 0 50 KJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccc(OC)c(C)c3)C2)cc1 12242504 JHLORBGUEDYLKQ-FTJBHMTQSA-N 516.667 4.712 0 50 KJAA CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25693650 RZALXTGXYWHDDL-CAVYSCNFSA-N 502.611 4.798 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 1857799366 YOBHZVPLLQBUKT-UHFFFAOYSA-N 625.172 5.000 0 50 KJAA O=C(Nc1ccc(-c2n[nH]c(COc3cccc(C(F)(F)F)c3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328415 QNJHIVANOCGBBO-UHFFFAOYSA-N 585.608 4.552 0 50 KJAA Cc1cccc(/C=C/c2cc(C(=O)NC[C@@H]3[C@@H](C)N(C)CCN3C)c3cc(Br)ccc3n2)c1 2325855791 OVOMQHDLRIMWSG-ASCISQOLSA-N 507.476 4.840 0 50 KJAA CC1=C(C(=O)Oc2ccccc2)[C@]2(C)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3[C@@H]1[C@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]12 252427933 KZDLKMWEDTZECQ-KYQZKSKOSA-N 574.633 4.787 0 50 KJAA CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1 252518127 ACHQQXBCGYQFNN-DLGVOGTNSA-N 512.654 4.618 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOc1ccccc1OC 252527813 DKRUMBWSXBQJNG-IBTMYGFHSA-N 647.769 4.893 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(Br)s2)C[C@H]1C 888089837 KNRSRCXQEIVJAR-DLWYFESISA-N 648.919 4.663 0 50 KJAA COc1ccccc1CN1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952862677 CWIXWULKDRJAAH-SMCANUKXSA-N 521.621 4.501 0 50 KJAA CCc1oc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@@H]3C2)cc1CN1CCCC1 1616093204 VAWQXNXICITYEG-DGPALRBDSA-N 614.743 4.540 0 50 KJAA COc1ccc(-c2oc3c(=O)cc4c(cc3c2CC(=O)NCCN2CCCC2=O)-c2c(cc(OC)c(OC)c2OC)CC[C@@H]4NC(C)=O)cc1 1857526445 HLCGYTRZGZASHC-LJAQVGFWSA-N 683.758 4.566 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 2914820 KNEBRAAANXAZSL-GJFKPFFXSA-N 519.022 4.614 0 50 KJAA COc1ccc(NC(=O)c2nnn(Cc3nc(-c4cc(Br)ccc4OC)oc3C)c2C)cc1 8592695 YJSIZYAOCLSSFJ-UHFFFAOYSA-N 512.364 4.630 0 50 KJAA COc1ccccc1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 59630718 HSRLWRYULDUKTL-UHFFFAOYSA-N 543.386 4.730 0 50 KJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309082 APWLYEYWBQTTAV-XDZXDJIYSA-N 528.008 4.541 0 50 KJAA COc1ccc2cc([C@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C(C)C)c(N3CCOCC3)nc2c1 263585701 LMZRCBOOEWHSGJ-MUUNZHRXSA-N 551.647 4.816 0 50 KJAA biogenic CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)c1 2382215008 MZGYQJDGUVDYIK-UHFFFAOYSA-N 574.769 4.690 0 50 KJAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 1119006 DCWLBHUKBYESMO-UHFFFAOYSA-N 553.990 4.736 0 50 KJAA Cc1cc(I)cc(C)c1NC(=O)CSc1nnc([C@H](C)Oc2ccccc2)n1C 1127463 CEQFVMPHKCYZQT-HNNXBMFYSA-N 522.412 4.907 0 50 KJAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 1146161 LDFOWXAXLYVVPQ-GOSISDBHSA-N 500.020 4.702 0 50 KJAA COc1ccccc1O[C@H](NC(=O)c1ccc(C)cc1)C(Br)(Br)Br 1232313 PRQGYURUJICDIJ-INIZCTEOSA-N 522.031 4.977 0 50 KJAA COc1cccc(-n2c(CNC(=O)c3cccc(OC)c3OC)nnc2SCCc2ccccc2)c1 14995146 QRAFDQDLYSTSRR-UHFFFAOYSA-N 504.612 4.558 0 50 KJAA COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)c2cc(OC)c(OC)c(OC)c2)cc1 150345952 HNOVEVASXMSVEJ-MGBGTMOVSA-N 666.731 4.725 0 50 KJAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245246464 MEUGUJJXQASHQF-POTDNYQPSA-N 561.516 4.631 0 50 KJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4OS(=O)(=O)c4ccccc4)[C@H]3C2=O)cc1 245311677 PZOAVUVOTVTTCY-JCYYIGJDSA-N 540.597 4.814 0 50 KJAA COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@@]23N=C(c2ccccc2)OC3=O)cc1 252346993 PMGLUWPDZIVUOU-PCEYSVKOSA-N 507.590 4.909 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2[nH]1 252523069 BUPBHOKIPDSSHJ-ANEVFFQDSA-N 641.769 4.925 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cccc(OC)c2OC)cc1OC 263585016 DFWAMGWUILKTNJ-INIZCTEOSA-N 504.491 4.641 0 50 KJAA biogenic O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCOCCOCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1775953404 IUSLKFLLLNNOGR-UMSFTDKQSA-N 941.858 4.689 0 50 KJAA COc1cc2ccc1OCCCN(C(=O)c1ccncc1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C 1857698433 RJJCAPHGCUFEFO-LJAQVGFWSA-N 650.736 4.584 0 50 KJAA CCOC(=O)N[C@H](C(=O)c1ccc(C)cc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 1857800887 ZRJJBBIJOXOYOY-NVQXNPDNSA-N 545.057 4.853 0 50 KJAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1C[C@H]2NC(=O)CCc3ccc(O)c(c3)Oc3cccc(c3)[C@@H]2C1 1875242423 RKCQGSHOXZYOAC-WUFINQPMSA-N 536.632 4.587 0 50 KJAA CCOC(=O)c1c(N[C@](NC(=O)c2ccco2)(C(=O)OC)C(F)(F)F)sc(-c2ccccc2)c1C 2191929 KJEJKYQCVMRPDI-JOCHJYFZSA-N 510.490 4.767 0 50 KJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc1OC 19832188 UWDUOLDKFKGQJB-XUZZJYLKSA-N 529.563 4.519 0 50 KJAA CCCCOc1ccc(N2C(=O)C[C@@H](N(Cc3cn(C)nc3C)C(=S)Nc3ccc(C)cc3)C2=O)cc1 20617893 YHOKRTOFTUKXNN-RUZDIDTESA-N 519.671 4.747 0 50 KJAA COc1cc([C@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2C)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150345904 NLSXUHCUQFTNTE-JGCGQSQUSA-N 651.672 4.688 0 50 KJAA CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772491881 IDYBNOJYWRQMQM-LDVGPQQHSA-N 545.717 4.887 0 50 KJAA Cn1cc(C(F)(F)C(=O)N2Cc3ccccc3OC3(CCN(C(=O)c4cccc(Cl)c4Cl)CC3)C2)cn1 1875347943 ZDRPKEKIRBUBDV-UHFFFAOYSA-N 549.405 4.915 0 50 KJAA COc1ccc(C(=O)N[C@@H]2CCCN(c3c(C)cc(Br)cc3C)C2=O)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 2325835690 RIMNSIQBAUVWSR-IEGUWTFLSA-N 606.583 4.667 0 50 KJAA Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H](c3ccccc3)c3ccc(Br)cc3F)CC2)c1 2325835753 SYFDVZRCNCUIGP-LJAQVGFWSA-N 616.553 4.724 0 50 KJAA O=C(O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)c1nn(-c2cccc(Cl)c2F)c2c1CCC2 2325877551 UDUNNNZCZSCVKV-IBGZPJMESA-N 518.770 4.568 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1I 1064981 PSDFRCCMEJEZJE-UHFFFAOYSA-N 512.756 4.998 0 50 KJAA C[C@]1(C(=O)NCCCCCCNC(=O)[C@@]2(C)CC2(Br)Br)CC1(Br)Br 2772540 VMMCMGBEHWUNQK-ZIAGYGMSSA-N 595.996 4.571 0 50 KJAA COC(=O)CC[C@@H]1CN(Cc2cccc(OC)c2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 207993724 UMTVKSCYFQQTIC-GJZUVCINSA-N 519.608 4.680 0 50 KJAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(OCc2ccccc2)cc1 239128714 KQXIQWNCTISJHB-AZSCQWOBSA-N 561.634 4.656 0 50 KJAA COc1ccc(-c2n[nH]c(NC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n2)cc1 888090042 XLYKEXMJOGDHRK-VPUSJEBWSA-N 688.807 4.829 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)c1cnc(C)nc1)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857697788 MQLBMSKPYHNSCR-XNMGPUDCSA-N 514.626 4.560 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H](c3c(F)cccc3F)N3C[C@@H](C)O[C@H](C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325837175 FJFJKSKKPQWGOM-GVNDJSPXSA-N 688.197 4.821 0 50 KJAA CN(Cc1ccc(OCCN2CCN(C(=O)c3cncs3)CC2)cc1)Cc1cc2ccccc2s1 15003571 GWKUKDICSGPEQW-UHFFFAOYSA-N 506.697 4.827 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252571485 YAPPVSQLPICUCG-ILBGXUMGSA-N 585.767 4.559 0 50 KJAA CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772491814 RSPHIQBUGAPVJQ-PGBYRUGWSA-N 547.733 4.967 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)N[C@@H](C)C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C[C@H]1C)C2=O 1857526411 FNQCWNWNNXSLKA-BXANHRMHSA-N 740.209 4.861 0 50 KJAA CCC[C@H](C)N(C)C(=O)c1ccc(Cn2cc(COc3cc(Br)ccc3C(=O)O)nn2)cc1 1875326848 OZPGHMZSWWTGDP-INIZCTEOSA-N 515.408 4.627 0 50 KJAA C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)N4CC(F)(c5cn([C@H]6CCCN(c7ccc(Br)cc7)C6=O)nn5)C4)cn1c23 2325835446 LKRHGVFTCQHMFF-OSPHWJPCSA-N 637.485 4.691 0 50 KJAA Cc1ccccc1C(=O)/C=c1/s/c(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n1CC(=O)N1C[C@H](C)O[C@H](C)C1 2325835952 YSBPPURBIRIFIG-RHTSVSEXSA-N 611.547 4.913 0 50 KJAA COC(=O)c1ccc(CNc2cnc3c(c2)c(NC(=O)c2cccnc2)c(C(=O)OC)n3CC(C)C)cc1 14534734 BGHBCHLHJZEKSZ-UHFFFAOYSA-N 515.570 4.525 0 50 KJAA CC(C)(C)OC(=O)C(C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C 22059631 XJRUHYXXHXECDI-HSZRJFAPSA-N 525.598 4.668 0 50 KJAA biogenic,in-vitro O=C(Nc1ccn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)n1)c1ccccc1 137234190 DMFVVKPXZHMPKX-XDFJSJKPSA-N 572.665 4.679 0 50 KJAA COC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2sc4c(c2C(=O)OC)CC[C@@H](C)C4)C3=O)sc2c1CC[C@H](C)C2 150392066 SMSMLBQQSKZXRH-CEXWTWQISA-N 793.873 4.594 0 50 KJAA O=C(Nc1ccc(Cc2ccc(NC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc2)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 253487780 QCLBQLGFAMGFRW-GKQHHHCTSA-N 630.749 4.903 0 50 KJAA CC(C)[C@@H]1NC(=O)CN(C(=O)Cc2csc(-c3ccccc3)n2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857739685 OEHYQESTGCVGET-YTTGMZPUSA-N 663.804 4.776 0 50 KJAA Cc1cc(C)cc(C(=O)N2CCCC[C@H]2C(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c1 1875352535 KONKEGVEPSPBOI-LJAQVGFWSA-N 582.701 4.930 0 50 KJAA CC(C)(C)CC(=O)Nc1cnn(CC(=O)OCc2nnc(-c3ccc4cc(Br)ccc4c3)o2)c1 1875359029 RIIZTSZRHIRTSD-UHFFFAOYSA-N 526.391 4.967 0 50 KJAA CC(C)(c1cn(-c2ccc(Br)c(F)c2)nn1)N1CCN(C(=O)Cn2ccc3cc(Br)ccc32)CC1 2325831160 ADLLSPPAOCWOOC-UHFFFAOYSA-N 604.322 4.966 0 50 KJAA COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc(Br)c1O 1129200 CBFGJLRCNVOMPU-KRWDZBQOSA-N 528.384 4.994 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccccc4)nn3c2=O)cc1C 25581426 QDDMZMNSTUFFEP-KOEQRZSOSA-N 505.603 4.926 0 50 KJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC(=O)[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@H](O)[C@@]32O)C1 257348073 BCCTYEHUEJTHPG-VQEQUMGQSA-N 506.724 4.665 0 50 KJAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(Cc3cccnc3)CC1)Oc1ccc(cc1)OCCNC2=O 1772816885 AYHMLQGYZSHRJF-UHFFFAOYSA-N 626.685 4.874 0 50 KJAA CCOc1ccc(/C=C/[C@H](C(=O)NC)N(C(=O)c2cncs2)c2ccc3c(c2)CCCC3)cc1OC 2325839543 XCDPLIFFXYKZIB-LEBWJFOGSA-N 505.640 4.904 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Cn2cc(Br)cn2)o1 659021 FAWUTPRDGRDZFF-UHFFFAOYSA-N 535.807 4.993 0 50 KJAA CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 1108505 WNDLGPDEIIYEHH-IBGZPJMESA-N 520.428 4.575 0 50 KJAA CC(=O)c1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4nc(N5CCCCC5)cc(C)c4c3)CC2)cc1 4788038 ROARTUYVMXIEOI-UHFFFAOYSA-N 527.669 4.804 0 50 KJAA CC[C@H]1CCCCN1C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1 11912773 BTLBOYROEYSJLP-GOTSBHOMSA-N 503.643 4.541 0 50 KJAA CN(Cc1ccco1)C(=O)C1CCN(c2cccc3c2C(=O)N(CCc2cccc(Cl)c2)C3=O)CC1 12099014 OBCFAEUMMSTICI-UHFFFAOYSA-N 506.002 4.647 0 50 KJAA COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1OC 170614238 WRHNDLNUXOKUFC-IBGZPJMESA-N 511.962 4.847 0 50 KJAA COc1ccc([C@@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1772493006 OJYUOKXDBFCSNP-PZGXJGMVSA-N 671.747 4.964 0 50 KJAA C[C@H]1CN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)C[C@@H](C)N1Cc1cn(-c2cccc(Br)c2F)nn1 2325836635 QXCIVLLEDXLLJN-HDICACEKSA-N 609.529 4.764 0 50 KJAA COC(=O)[C@H](Cc1cc(Br)cc(Br)c1)NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 2325846298 CWZOMKKJJIJAIV-QHCPKHFHSA-N 636.362 4.867 0 50 KJAA COc1ccc(Br)c2[nH]c(C(=O)O[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)C(C)C)cc12 2325861646 WHWBNCYTEQWXHH-VGOFRKELSA-N 501.377 4.760 0 50 KJAA COc1ccc(Cl)cc1[C@@H](NS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2)c1ccccc1 2325877409 QMHMGPMVCBZJNW-QFIPXVFZSA-N 537.819 4.510 0 50 KJAA Cc1c(C(=O)O)sc2[nH]c([C@@H](C)N3CCN(Cc4ccc(-c5cccc(F)c5)s4)CC3)nc(=O)c12 2325879860 KKMFLBIGKNAFPH-OAHLLOKOSA-N 512.632 4.738 0 50 KJAA Cc1nn(C)c(C)c1CNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br 647293 BJHBTTANXKKIHV-UHFFFAOYSA-N 576.171 4.813 0 50 KJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)cc1C 1112777 YBRQLIGJBFPVOJ-UHFFFAOYSA-N 565.458 4.836 0 50 KJAA CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c(C(=O)Nc2ccccc2)c1C 6492008 QXDYYGYJIIFLAW-UHFFFAOYSA-N 511.585 4.594 0 50 KJAA O=S(=O)(c1cccs1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@H]2CCOC2)C1 12245326 ZKGYUUVGXCPLGV-SFHVURJKSA-N 514.650 4.776 0 50 KJAA CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cc(Br)c(O)c(OC)c2)s1 59602956 JXORPHSEXIAFFJ-SFHVURJKSA-N 528.384 4.742 0 50 KJAA CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Br)cc1C(C)C 59749733 GUSDNAMRRFXBGT-UHFFFAOYSA-N 576.517 4.862 0 50 KJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@H](C)NC(=O)c3ccc(C(=O)c4cc(OC)ccc4OC)cc3)cc2)c1 105995998 SKNDJAAHGRTIGN-NRFANRHFSA-N 610.663 4.731 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2[N+](=O)[O-])cc1 145418405 JUWLNDKONDVBOI-AREMUKBSSA-N 558.616 4.684 0 50 KJAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 409413696 KGXPRMJLZBXSNL-ABYGYWHVSA-N 532.681 4.811 0 50 KJAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(Br)c2)C[C@@H]1C 888088546 FPGHPXCKKPQREF-DPEGQYJJSA-N 642.890 4.601 0 50 KJAA COCCN1C(=O)C[C@H](C(=O)N2Cc3cc(Br)ccc3[C@@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1 1875346611 JAZMZSTUXMZHQI-FKHUDQKESA-N 523.830 4.924 0 50 KJAA Cc1ccc(C)c(-n2cnc3cc(C(=O)N4CCN(Cc5cn(-c6cccc(Br)c6F)nn5)C(=O)C4)ccc32)c1 2325831472 IGXXFXBVGPFMHT-UHFFFAOYSA-N 602.468 4.609 0 50 KJAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N3CCN(C(C)(C)c4cn(-c5cccc(Br)c5C)nn4)CC3)C2)c1 2325843831 RDDQRTWHIHBMJW-DEOSSOPVSA-N 607.597 4.887 0 50 KJAA O=C(c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1C[C@@H](O)C[C@H]1c1ccc(Br)cc1 2325845387 GDQRKAJQRKSCIH-ZCYQVOJMSA-N 622.944 4.701 0 50 KJAA C[C@H](c1ccc(F)c(Br)c1)n1cc(C2(O)CN(C(=O)c3nc(-c4ccccc4)n(-c4ccc(F)cc4)n3)C2)nn1 2325847116 ZYHAAPMFDSOMSE-QGZVFWFLSA-N 606.431 4.519 0 50 KJAA CCc1c(C(=O)N2C[C@H](n3cc(-c4cccc5c4C(=O)NC5=O)nn3)CCC2(C)C)cnn1-c1ccc(Br)cc1 2325899655 PUPPKMLMLFZVOG-LJQANCHMSA-N 602.493 4.595 0 50 KJAA CCn1c2ccccc2c2cc(CN[C@@H]3C[C@@H](C(=O)NCCOC)N(Cc4cccc(Cl)c4)C3)ccc21 20234623 REVCUYPCRSNJNB-GIGWZHCTSA-N 519.089 4.963 0 50 KJAA O=C1[C@H]2[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 230012883 MNBFKRRRPRIYNW-OYUWMTPXSA-N 526.570 4.505 0 50 KJAA COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253413132 TWZGYWVMXJXELQ-JCVFDAPQSA-N 705.757 4.732 0 50 KJAA biogenic O=C(C(=O)N(CCO)Cc1cccc(OCc2ccccc2Cl)c1)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 2325833260 DUSXGVTXMVZZPJ-UHFFFAOYSA-N 604.918 4.531 0 50 KJAA CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2ccc(C(=O)NCc3ccccc3Cl)cc21 8595989 KPWMGTCTDBDDMQ-UHFFFAOYSA-N 561.082 4.693 0 50 KJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12374899 FCDAFKFCRCAGPB-NKIICXCBSA-N 503.569 4.863 0 50 KJAA COCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1CCc1cccc(Cl)c1 14991461 BCRYJWDKWLQTTI-YRNVUSSQSA-N 520.073 4.670 0 50 KJAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Oc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1 252438302 UVMCVSIYYJVHLQ-HRSSOBCDSA-N 570.454 4.708 0 50 KJAA CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 257362200 HJYYPODYNSCCOU-OSIZACAASA-N 697.778 4.754 0 50 KJAA in-man CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)Nc3ccc(-c4n[nH]c(-c5ccccc5)n4)cc3)nn2)CC1 1875351443 WEMLPOVAWAJAAU-UHFFFAOYSA-N 514.590 4.555 0 50 KJAA Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)NC[C@]2(Cn3cc(-c4cc(F)c(F)cc4F)nn3)CC23CCC3)c(C)c1 2325836677 RSBOZFAOPWIHEE-VIZCGCQYSA-N 601.695 4.818 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 2121503 APIVETPVWVWFFQ-CMISJSSVSA-N 512.631 4.659 0 50 KJAA COc1cc(CN(C(=O)c2ccccc2F)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 14993505 XSOUXNQVHMUVNM-QFIPXVFZSA-N 511.619 4.532 0 50 KJAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)Nc1ccc(F)c(F)c1 55183109 UFJWDXWHCNMBGH-UHFFFAOYSA-N 515.564 4.762 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cccc(C(=O)c4nccn4C)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 253411337 OMSLHGLQCJMOCD-MHZLTWQESA-N 653.736 4.658 0 50 KJAA biogenic C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@@H](C)[C@]1(C)O 257386877 BKGUPIVDQHHVMV-HZTAFHLXSA-N 514.571 4.610 0 50 KJAA biogenic,in-vitro CCNc1nc(CSc2nnc3c4cc(Br)ccc4n(C)c3n2)c(C(=O)OCC)s1 1772491227 UNCNOTGOARIRQJ-UHFFFAOYSA-N 507.439 4.636 0 50 KJAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)n1C 1075160 HIZPQNFVQKIGDZ-UHFFFAOYSA-N 503.024 4.960 0 50 KJAA COc1ccc(C(=O)Nc2cnn(C)c2C(=O)N2CCCCC2)cc1COc1ccccc1Br 2805545 CESHUQDVGXALAD-UHFFFAOYSA-N 527.419 4.649 0 50 KJAA Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1 2874621 OSIFGYGQDKXLJQ-UHFFFAOYSA-N 525.285 4.723 0 50 KJAA COc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1Cl 2962768 MTVAPMMGJCMUDJ-UHFFFAOYSA-N 509.809 4.945 0 50 KJAA COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCc3ccc(C)cc3)N2C1=O 2967392 TVJRAFYEIFHCKI-DEOSSOPVSA-N 512.635 4.992 0 50 KJAA COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 150346013 JAVAJRHLGWRBRH-CHQNGUEUSA-N 750.771 4.689 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N[C@H](C(=O)O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 218055413 YTOMEKYIFVWZMN-IEWVHIKDSA-N 631.726 4.777 0 50 KJAA biogenic Cc1ncc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)c(-c2ccccc2)n1 1857740278 LRGZURQNDFMKDL-ZOGNWHTBSA-N 559.755 4.872 0 50 KJAA C[C@](O)(C(=O)N1CCC[C@H](CCn2cc(CC[C@H](O)Cc3ccc(F)cc3)nn2)CC1)c1ccc(F)c(Br)c1 2325830633 NMKJTGXGVDPHBX-INOZPUMWSA-N 605.524 4.782 0 50 KJAA Cc1c(Br)cccc1-n1cc(CN2CCN(C(=O)c3cn(C(C)(C)C)nc3-c3ccc(F)cc3F)CC2=O)nn1 2325831040 YDRFYGPJPQKOFS-UHFFFAOYSA-N 612.479 4.720 0 50 KJAA CN(CCN(C)C(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cccc(Cl)c1)Cc1cn(-c2ccc(Br)c(Cl)c2)nn1 2325835303 ISCIUYTYDLTIOV-PXDATVDWSA-N 608.368 4.837 0 50 KJAA Cc1c(C(c2cc3c(cc2Cl)OCO3)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4020781 BIRUMFIDQFMRNS-UHFFFAOYSA-N 543.023 4.845 0 50 KJAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)N(CCO)Cc1ccccc1 14988374 LNXYMKBTTVCPHW-UHFFFAOYSA-N 516.663 4.800 0 50 KJAA COc1ccc([C@H](c2c(O)n(-c3ccccc3)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(-c3ccccc3)c2=O)cc1CN1CCOCC1 150406570 ZFFZVNSBKQTWPA-MHZLTWQESA-N 685.828 4.557 0 50 KJAA COc1cccc(NCc2nnc(SCC(=O)N(C)CC(=O)Nc3cccc(OC)c3)n2C2CCCCC2)c1 1875255221 BDOTWFKHQHBZRG-UHFFFAOYSA-N 552.701 4.602 0 50 KJAA C[C@H](OC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(O)nc2c1)C(=O)Nc1ccc(C(C)(C)C)cc1 1875352159 VRAMIUJAQNVKCY-INIZCTEOSA-N 503.530 4.712 0 50 KJAA CC(=O)N1CCN(c2ccccc2CNC(=O)C(=O)N[C@@H](Cc2c(F)cccc2Cl)c2ccccc2Br)CC1 2325834161 COTPXIYPJHWQEV-SANMLTNESA-N 615.931 4.627 0 50 KJAA CC[C@@H](NC(=O)c1c(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)nn2c1CCC2)[C@@H](c1ccc(C)cc1)n1cncn1 2325844812 RIWHJSGWHYHVJO-QTQRRKOQSA-N 709.819 4.746 0 50 KJAA COc1ccc(Br)c2[nH]c(C(=O)O[C@@H](C(=O)N[C@H]3CCOc4ccccc43)C(C)C)cc12 2325861644 WHWBNCYTEQWXHH-HTAPYJJXSA-N 501.377 4.760 0 50 KJAA COc1cc(C(=O)c2cc(Br)ccc2NC(=O)COc2ccccc2)cc(OC)c1OC 1202857 MMNSDVDOKXIIHP-UHFFFAOYSA-N 500.345 4.723 0 50 KJAA O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)N1CCCC1 1228363 GTBLZPZKBWRMCC-UHFFFAOYSA-N 534.824 4.671 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cccc(Cl)c2Cl)cc1 59620566 JDXHJKOTDHIFSK-UHFFFAOYSA-N 536.456 4.985 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCc3nc4ccccc4n3C)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252540086 OSEZKZKNRVRCBU-GPNASLBKSA-N 627.742 4.503 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCc3nccs3)c(=O)cc1[C@H](NC(C)=O)CC2 252549497 RJLGYVJCYNUQJP-XMMPIXPASA-N 608.761 4.651 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2 252569063 VWKIKZZXSXYLRA-XMMPIXPASA-N 574.678 4.869 0 50 KJAA COC(=O)[C@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 334162441 TVLARSIRFSSNNO-IMLNFMHRSA-N 505.740 4.707 0 50 KJAA COc1ccc(CN(C(=O)[C@H]2C[C@@H]2C(=O)Nc2ccc(F)cc2F)c2ccc3c(c2)OCO3)c(OC)c1 1775965124 FPPMILVPTIYKFM-PMACEKPBSA-N 510.493 4.519 0 50 KJAA Cc1cc(Br)ccc1-n1cc(C2CCC(NC(=O)CC[C@@H]3NC(=O)N(c4ccc(F)cc4F)C3=O)CC2)nn1 2325836864 XRBBSLFBCUZHCR-IOYBJCICSA-N 601.452 4.664 0 50 KJAA C[C@H](Cc1cccc(Br)c1)NC(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 2325837514 ONPWDZDSNZHOHE-LJQANCHMSA-N 604.954 4.610 0 50 KJAA O=C(NCc1cn([C@H]2CCCN(c3ccc(Br)cc3)C2=O)nn1)C1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)CC1 2325843324 BMENLZLPAFTVLR-PMERELPUSA-N 726.611 4.964 0 50 KJAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 1119995 OGFAOLUWXNBXFK-UHFFFAOYSA-N 541.695 4.637 0 50 KJAA O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3)c2)c1 1196853 UNKLNNQQSKDLRL-UHFFFAOYSA-N 509.765 4.854 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2909943 PTOJYJJRYHHHMS-LWUPDDLQSA-N 579.472 4.829 0 50 KJAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 8454411 KSINNEXAQPIJIF-BFHYXJOUSA-N 507.738 4.868 0 50 KJAA CCOC(=O)c1sc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)nc1C 150653303 UZFWOURFXDDMIJ-UPVQGACJSA-N 684.837 4.977 0 50 KJAA biogenic COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3ccc4nc(C)sc4c3)CC[C@@H]1OCc1cccc(c1)O2 952864249 MQIMSUMLNJVSPN-VMPREFPWSA-N 614.724 4.845 0 50 KJAA O=C(Nc1ccc(CNC(=O)c2ccc(Br)cc2)cc1)C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1=O 2325847458 IWEBGSZVQOFSFJ-QFIPXVFZSA-N 618.315 4.936 0 50 KJAA Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1 718345 DBKZAJXUQYNRJB-UHFFFAOYSA-N 552.660 4.924 0 50 KJAA O=C(c1ccc(N2CCOCC2)cc1)c1cc(C(=O)N2CCOCC2)ccc1-c1ccc(Br)cc1 754691 JPMUQOHBUPXVEZ-UHFFFAOYSA-N 535.438 4.656 0 50 KJAA Cc1c(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 3034881 UTOVFPOPGGPATK-LJQANCHMSA-N 547.295 4.551 0 50 KJAA O=C(Nc1cc(C(=O)Nc2ccccc2C(=O)O)cc(C(=O)Nc2ccccc2C(=O)O)c1)c1ccccc1 3142995 DZWXGLIRHZJDSE-UHFFFAOYSA-N 523.501 4.840 0 50 KJAA Cc1ccc(C)c(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccc(Cl)cc34)CC2)c1 8604525 AYSXFDJDKIYSHO-UHFFFAOYSA-N 533.057 4.707 0 50 KJAA COc1ccc(OC)c(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)c1 14540073 NFDKLCUYWLKOJK-UHFFFAOYSA-N 509.628 4.789 0 50 KJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccc(F)cc3F)C2)cc1 55035732 MISRDLHMORDZKQ-NOZRDPDXSA-N 508.594 4.673 0 50 KJAA O=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)OC[C@H]1OC(=O)c1ccccc1)c1ccccc1 149703018 YHLULIUXPPJCPL-XAEBNIDXSA-N 566.562 4.877 0 50 KJAA COC(=O)C[C@H](c1ccc(SC)cc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 263586098 PZAKEZOODSVUDR-WINIVTDRSA-N 509.580 4.746 0 50 KJAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 409414253 JOLWXMTTWQXHCN-NDMKBUGQSA-N 533.713 4.735 0 50 KJAA biogenic COc1cc(OC)cc([C@@H]2CCN(c3nnc(-c4nc5cc(Br)ccc5n4C)n3C[C@H]3CCCO3)C2)c1 2325824819 REIRWPORBKABNA-YLJYHZDGSA-N 567.488 4.784 0 50 KJAA COc1ccccc1NC(=O)[C@@H](c1csc(C2CC2)c1)N(C(=O)c1ccc(S(=O)(=O)CCO)cc1)c1ccc(N2CC[C@@H](O)C2)cc1 2325851269 UQUSFVMSOBXSMD-LHXZUMEBSA-N 675.829 4.998 0 50 KJAA CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 1181841 FLHCSRCKXAIBER-UHFFFAOYSA-N 506.502 4.716 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1 150622005 ZAEVQJBCNQVGRT-DFXMODJXSA-N 634.714 4.585 0 50 KJAA COc1ccc(CC(=O)NCc2ccc(C(=O)N3CC(F)(c4cn(-c5ccc(Br)c(Cl)c5)nn4)C3)cc2)cc1 2325830656 NWTHDHWCJVHHKT-UHFFFAOYSA-N 612.887 4.872 0 50 KJAA COC(=O)C1(n2cc(-c3c(Cl)cccc3Cl)nn2)CCN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)CC1 2325831706 OJTIQAAJMCIWON-UHFFFAOYSA-N 600.890 4.920 0 50 KJAA COc1cccc(-n2c(=O)c(C(=O)N3C[C@H](C)N(Cc4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)[C@H](C)C3)c(C)n2C)c1 2325848134 AHGZPEXHGAODKF-CALCHBBNSA-N 618.953 4.769 0 50 KJAA CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Br 2843054 BITGHTUFEDEIKT-MRXNPFEDSA-N 516.465 4.899 0 50 KJAA O=C(NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1)c1ccc(-c2ccccc2)cc1 23130033 RGQSLEUZRUMHIL-UHFFFAOYSA-N 507.638 4.665 0 50 KJAA CCOC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 39248970 RJEOTYAVVAKHEY-LFAGZIFBSA-N 502.405 4.796 0 50 KJAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 97950674 CEKFAFLZGRPWDA-ZDUSSCGKSA-N 522.667 4.970 0 50 KJAA O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2cccs2)cc1 101144496 KYNZUNHTNUUTJZ-AMIJONBRSA-N 561.015 4.668 0 50 KJAA CC1(C)O[C@@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 5945764 WEESNKCZWANQSJ-SVOGPNEYSA-N 549.631 4.835 0 50 KJAA COc1ccc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)c(OC)c1 12159060 YKSBMLALXZDWIO-UHFFFAOYSA-N 506.603 4.997 0 50 KJAA Cc1cc(-c2ccc(OCC(=O)NCc3nc4ccccc4[nH]3)c(CN3CCOCC3)c2)c2ccccc2n1 20782547 MQUYYMBMLQKKDX-UHFFFAOYSA-N 521.621 4.614 0 50 KJAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 25763460 IKLIEAWWBRMPRH-SFHVURJKSA-N 506.839 4.515 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 100839221 ARTZODRPXLFKLS-XSZPGNIMSA-N 540.707 4.683 0 50 KJAA Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3N1[C@H]2c1ccccc1 169617009 MXMUZKZWMUCQNP-ZSGYJWGQSA-N 582.660 4.748 0 50 KJAA Cc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1cccc(Cl)c1 225496742 AUABOBFAZRKNEG-QHCPKHFHSA-N 504.033 4.560 0 50 KJAA CC1=C(C(=O)Oc2ccccc2)[C@]2(C)[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 245232151 PQIDXQCUQFEHIQ-ORWFHEKVSA-N 574.633 4.787 0 50 KJAA CN(C)CCCNC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C1 251136145 HYLLWXCSKVAJES-QSJFZTKYSA-N 523.114 4.673 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(-c3ccccc3C(=O)O)o2)C[C@@H]1C 888090676 NTTAEAHLYHDDBS-AJLVTYODSA-N 674.062 4.797 0 50 KJAA C[C@H]1C[C@@H](c2cn(-c3ccc(Cl)c(Br)c3)nn2)CCN1C(=O)c1nccnc1C(=O)NCc1ccc(F)cc1 2325836286 IHGYBONFBTVGFR-WMZOPIPTSA-N 612.891 4.951 0 50 KJAA COc1cc(C(=O)N[C@@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc(OC)c1OC 1193792 PFKBSSVFMQZRAC-KRWDZBQOSA-N 571.708 4.888 0 50 KJAA Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)c2n1 2782433 UFMHHHNCJUDEHF-UHFFFAOYSA-N 536.392 4.835 0 50 KJAA CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(F)cc2)n1C 2859595 ADHCPZUEOFXNOC-UHFFFAOYSA-N 520.428 4.501 0 50 KJAA CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 19892078 JXPMQQGLBBXRMZ-SXOMAYOGSA-N 502.611 4.798 0 50 KJAA CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 263620539 HYQBRUSSCIAOOD-UHFFFAOYSA-N 642.775 4.997 0 50 KJAA in-vitro COC(=O)CC[C@H]1CN(Cc2cccc(C)c2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 299797576 BLFRKYIFBQGUES-JYFHCDHNSA-N 503.609 4.980 0 50 KJAA COC(=O)C[C@@H](c1cccc(Br)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415673 WPBOUSIQDTWLQQ-HFJWLAOPSA-N 542.382 4.787 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NC[C@@H](CC(=O)O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088209 AAZXODZZSYJUBL-QPPBQGQZSA-N 546.620 4.533 0 50 KJAA C[C@@H]1CCC[C@@H](NC(=O)Cn2c(=O)/c(=C\c3ccnn3-c3ccc(F)cc3)s/c2=C\C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]1C 2325832164 AIYCYOGFBCRISP-HHVXRDMESA-N 614.787 4.965 0 50 KJAA CN(Cc1ccccc1)C(=O)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc2Cl)CC1 2325846955 VEAAYQXUHXUIRB-UHFFFAOYSA-N 605.942 4.913 0 50 KJAA CN1CCO[C@@H](CNC(=O)c2cc(/C=C/c3ccc(Br)cc3)nc3ccc(Br)cc23)C1 2325855623 IJEBDIZUOZJHBN-BFSLETRISA-N 545.275 4.991 0 50 KJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 4122812 IRJCLDVPSHBHLE-UHFFFAOYSA-N 508.416 4.737 0 50 KJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)c(OC)c1 59620871 CZCJDXJADDKYGV-UHFFFAOYSA-N 581.672 4.866 0 50 KJAA COc1cc([C@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150345907 BRSDPFIWRVEQMM-WJOKGBTCSA-N 655.635 4.518 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)COc2ccccc2)C1(C)C 150388523 SARRQGCCZQOSGV-UHFFFAOYSA-N 713.808 4.691 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150645788 FXBPRGXWSWCPGR-IYCJABBDSA-N 678.767 4.984 0 50 KJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 229971595 ORZJXFWSHDYGJN-PELUETJISA-N 502.570 4.763 0 50 KJAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3N1[C@@H]2c1ccccc1 248109687 MXMUZKZWMUCQNP-YBYHVSLFSA-N 582.660 4.748 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1cc(OC)c(O)c(OC)c1 888089087 HFDBRSLSFRKVQZ-AYEPJGDXSA-N 600.020 4.931 0 50 KJAA CCOC[C@H](C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1)n1cc(-c2cccc(Cl)c2Cl)nn1 2325836922 ZCIRIWHUGDCSDU-RUZDIDTESA-N 608.592 4.905 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cc(C(=O)N(CCN3CCN(C)CC3)Cc3ccc(Br)cc3F)ccc2Cl)c(=O)n(-c2ccccc2)n1C 2325846205 AMGKXDOFOFMSLE-UHFFFAOYSA-N 748.119 4.754 0 50 KJAA COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc(Br)c1O 2865739 YZDGOEKWGALJGN-HXUWFJFHSA-N 502.361 4.630 0 50 KJAA CC(C)CN1C[C@H](NCc2ccc(OCc3ccccc3)cc2)C[C@H]1C(=O)NCCc1ccccc1F 20776300 HNMZLPQMAXZGFK-OFSOJUDTSA-N 503.662 4.952 0 50 KJAA CCOc1cccc(N2C(=O)[C@H]3[C@@H](c4cc(Br)c(O)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)c1 229973486 HNXXTGRHWIMJPL-WMTXJRDZSA-N 539.382 4.613 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc2ccccc2n1C 252538792 NICXNTGTCSBYQH-WZPUHGRKSA-N 641.769 4.893 0 50 KJAA COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253410344 NFNYIYXAFHVFCS-GZGVDWRWSA-N 721.756 4.954 0 50 KJAA biogenic O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)C(=O)N1c1ccccc1 253531422 OYFMNMRXCUEVHE-MKYKQAKUSA-N 528.572 4.511 0 50 KJAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)Cc2ccc(F)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)N(C)Cc2cccnc2)NC1=O 952857845 YOGGQDOIKXXFQV-GMTSZFNJSA-N 679.793 4.513 0 50 KJAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(CC(C)C)CC1)Oc1ccc(cc1)OCCNC2=O 1772818097 ZNRNAPNRXITMOM-UHFFFAOYSA-N 591.680 4.935 0 50 KJAA COc1cc(OC)c(C2=CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)c3)CC2)c(OC)c1 2325837871 ZHQRGGNTNPNAKY-UHFFFAOYSA-N 630.138 4.945 0 50 KJAA CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCn3c(Cc4cccc(Br)c4)nnc3C2)ccc1Cl 2325843459 GFEOHNROAVPRQC-UHFFFAOYSA-N 600.926 4.766 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1cccc(-n3cnnc3)c1)CCCCN(C(=O)Cc1csc(C)n1)CCn1ccnc1-2 2356135815 URBLFKZYRUGPRT-UHFFFAOYSA-N 654.797 4.681 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(C)cc1 2917286 XCGOBRKJOPCWPB-FHMSYZJOSA-N 524.642 4.686 0 50 KJAA COc1cccc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)c1OC 12244096 NCKJVNNFZTXYAO-UHFFFAOYSA-N 506.603 4.997 0 50 KJAA CCn1c(SCCC(=O)Nc2ccccc2)nnc1[C@@H](CCSC)NC(=O)c1ccc(OC)cc1 16474261 SXUHDSRAECFACT-OAQYLSRUSA-N 513.689 4.652 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 150426958 NVQUYMHVWUPHRT-WGJPBTIMSA-N 634.714 4.585 0 50 KJAA COC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1OC 409415525 NQHULRXYOCHEQR-QGZVFWFLSA-N 536.920 4.820 0 50 KJAA biogenic CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccc5[nH]ccc5c4)C3)[C@@H]2CCCC(=O)N1 1875240270 OULQQLBRYIYIMG-FAYRPWDUSA-N 506.691 4.588 0 50 KJAA Cc1c(-c2ccccc2)sc(NC(=O)CN2CCN(C(=O)c3cc4ccccc4s3)CC2)c1C(=O)N1CCOCC1 1875351759 HRMLVSVPDVTRKF-UHFFFAOYSA-N 588.755 4.807 0 50 KJAA COC(=O)c1c(NC(=O)c2ccn(Cn3cc(Br)cn3)n2)sc2c1CC[C@@H](C(C)(C)C)C2 2783443 JNSLPQSQYVVPMU-CYBMUJFWSA-N 520.453 4.599 0 50 KJAA CCn1c(SCCC(=O)Nc2ccccc2)nnc1[C@H](CCSC)NC(=O)c1ccc(OC)cc1 16474264 SXUHDSRAECFACT-NRFANRHFSA-N 513.689 4.652 0 50 KJAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(CC(=O)Nc5ccc(F)cc5)CC4)cc3)sc2c1 96101537 OWBDBYFSYPPLHH-UHFFFAOYSA-N 517.630 4.606 0 50 KJAA CCCC(=O)N1c2ccc(OCC)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 98006801 SDUGDYZFPRABGT-UHFFFAOYSA-N 663.792 4.803 0 50 KJAA COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)c2ccc(OC)c(OC)c2)cc1 150345936 IDEUZIBCJMFSJS-MGBGTMOVSA-N 636.705 4.717 0 50 KJAA COc1ccc(CCNC(=O)c2c(C(=O)Nc3ccc(I)cc3)sc3nc(=O)c(-c4ccccc4)nn23)cc1OC 150427209 HMMOBVXNVCXWJA-UHFFFAOYSA-N 681.512 4.665 0 50 KJAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)c1ccccc1-c1ncc[nH]1)C[C@H]32 1857723879 AKJPPMFSWAQRCV-NJHZRGNWSA-N 520.589 4.550 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(COc4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@@H]1c1ccccc1 2108879 VZKZOLMRBHKFRJ-LWUPDDLQSA-N 568.573 4.989 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 150489897 YSOZVULGWVYEFD-YJADQXIJSA-N 665.404 4.915 0 50 KJAA CC(=O)c1ccc2ccccc2c1OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239235529 WCYAYJCZIKECKV-NNOVNPETSA-N 505.570 4.612 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252522901 BJHGCTNHKSQPSO-IAPPQJPRSA-N 698.883 4.912 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCCCC(=O)OC 253403228 GZDJDTKSVYQOJF-SVTMICPESA-N 625.763 4.539 0 50 KJAA biogenic CSc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccccc2)c1 1118829 DUUBWLFKSKNHIV-UHFFFAOYSA-N 507.616 4.789 0 50 KJAA Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)Oc3ccc4c(C(F)(F)F)cc(=O)oc4c3)CC2)cc1 11866734 WLOJMBXIJODYLF-UHFFFAOYSA-N 523.529 4.811 0 50 KJAA CC[S@](=O)[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 77292297 HOPJJYXGUGPOFD-UWMMXUAFSA-N 508.636 4.765 0 50 KJAA in-vitro CC(C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O 150655181 GYSCAQFHASJXRS-WHYNUWQDSA-N 783.963 4.913 0 50 KJAA in-vitro CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(C)(C)C)ccc2OCC)CC1 231430817 BOPRKLIWSSOZNW-UHFFFAOYSA-N 566.786 4.774 0 50 KJAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 245238583 UVJQZPSMGXPSJC-DMDYGQEQSA-N 577.428 4.673 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc4nc(CO)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 409413951 HDMRMQAQSZTYMH-UFHPHHKVSA-N 643.741 4.697 0 50 KJAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)N2CCC(C(N)=O)CC2)cc1 1775976820 VALPIYXDXSPFMY-CLJLJLNGSA-N 500.643 4.792 0 50 KJAA CCOC(=O)C1(C(=O)Nc2ccc(F)c(-c3cn(-c4cccc(Br)c4C)nn3)c2)CCC1 1875336677 JNPFXOZDDJBXDI-UHFFFAOYSA-N 501.356 4.816 0 50 KJAA O=C(N=c1cc(-c2ccccc2)[nH]c2ccccc12)[C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]43)[C@H]12 1875351669 FFPCBJVSKYFZRT-OKBUSUCNSA-N 525.608 4.742 0 50 KJAA Cc1ccc(C[C@@H](CO)CNC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1Br 2325834712 SJYUCZPQMGQYDP-JOCHJYFZSA-N 621.544 4.726 0 50 KJAA CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCc3cc(Br)cc(F)c3C2)cc1 2325844802 REELIFKMBHLTKZ-HHHXNRCGSA-N 600.510 4.943 0 50 KJAA Cc1cc(C)c2c(CC(=O)N3CCCCN(C(=O)[C@@H]4CCS(=O)(=O)C4)CCCOc4cccc(c4)-c4nccn4CC3)coc2c1 2356134847 FUAGRHVMYSQNFD-MUUNZHRXSA-N 646.810 4.810 0 50 KJAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc1OC 1233008 NRIZNZYSZPFHOC-QGZVFWFLSA-N 555.709 4.808 0 50 KJAA COC(=O)c1sc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c(C(=O)OC)c1C 2679246 GNXQTPXJFRULBW-UHFFFAOYSA-N 569.686 4.610 0 50 KJAA O=C(NCCCn1ccnc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 8440976 AULMNFPFSFNGIE-CABCVRRESA-N 531.764 4.976 0 50 KJAA COc1cc(C(=O)N[C@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc(OC)c1OC 100727648 HYVCLMDIKVDDBI-QGZVFWFLSA-N 618.708 4.730 0 50 KJAA Cc1cccc(C2(CN(C(=O)C3CN(C)CCN(C)C3)[C@@H](C(=O)NC[C@H]3CCCO3)c3ccc(C(F)F)cc3)CC2)c1C 2325839074 HYNXDYZZASECIO-PQHLKRTFSA-N 596.763 4.631 0 50 KJAA COc1cccc(/C=C/c2cc(C(=O)NC[C@H]3[C@@H](C)N(C)CCN3C)c3cc(Br)ccc3n2)c1 2325856014 YYWKMPCNMFYBRE-ZLGDRYJUSA-N 523.475 4.540 0 50 KJAA Cc1nc(N2CCOCC2)sc1C(=O)N1CCCCN(C(=O)c2c(C)noc2C)CCCOc2cccc(c2)-c2nccn2CC1 2356137709 WJLGYDIPPCTOAR-UHFFFAOYSA-N 647.802 4.604 0 50 KJAA COc1ccc(CCN(C)CC(=O)Nc2c3c(nc4ccccc24)N(Cc2ccccc2)CC3)cc1OC 758877 XSYNINCFVITLDN-UHFFFAOYSA-N 510.638 4.928 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2cccc3ccccc23)CC[C@H]1N1CCN(c2ccccc2OC)CC1 12245427 WFQNGBRCFASANC-XTEPFMGCSA-N 501.671 4.814 0 50 KJAA COc1ccc([C@@H](C)NC(=O)c2cc(NCc3ccc(Cl)cc3)cc(S(=O)(=O)N(C)C)c2)cc1 14536075 CYXSOKUNMDBOJX-QGZVFWFLSA-N 502.036 4.702 0 50 KJAA Cc1ccccc1NC(=O)CSc1nc(SCC(=O)Nc2ccccc2C)nc(N2CCCC2)n1 15009078 XDVWGFKKPLVOQC-UHFFFAOYSA-N 508.673 4.550 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H](C)CCn3cccn3)cnc2n1CCCc1ccccc1 102004472 ZPHZCFXLPAMOKD-GMAHTHKFSA-N 544.656 4.518 0 50 KJAA Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4cccs4)[C@@H]4C(=O)N(c5cccc(C)c5)C(=O)[C@@H]4N2[C@H]3c2cccs2)c1 239433611 YDONWGSXZCIAEK-SCUYQTRWSA-N 594.718 4.871 0 50 KJAA Cc1cc(C)n2nc(C(=O)N(Cc3cccc(OCc4ccc5c(c4)OCO5)c3)Cc3ccccn3)cc2n1 299767388 GKAXWXBZOGYGFJ-UHFFFAOYSA-N 521.577 4.891 0 50 KJAA COC(=O)[C@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(C)C 1857525670 TVLARSIRFSSNNO-WSDPSVBCSA-N 505.740 4.707 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(-c4ccccc4)n3C)C[C@@H]21 1875240286 PNKUQZANFCOZLU-BJKOFHAPSA-N 537.616 4.869 0 50 KJAA O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 1875253585 AZZKRALZCGDERR-UHFFFAOYSA-N 622.474 4.960 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)c2ccc(Cn3cc(-c4c(C)nn(C)c4Cl)nn3)cc2)C1=O 2325831549 JXKHHBHEUBCLTL-QFIPXVFZSA-N 610.944 4.993 0 50 KJAA Cc1ccc(C(=O)N(Cc2ccc(N)c(C)c2)C[C@@H]2CCCCO2)c(-n2cc(Cn3cc(Cl)cn3)nn2)c1 2325842739 GYVKKWRWINXVMN-DEOSSOPVSA-N 534.064 4.576 0 50 KJAA O=C(N[C@@H]1CCCN(Cc2cn([C@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C1)c1ccc(=O)n(-c2cccc(Cl)c2)c1 2325844687 NYBRIXLMVGPZCC-YWEHKCAJSA-N 664.992 4.607 0 50 KJAA O=C1CC[C@@H](N2C(=O)c3ccc(Sc4cc(C(F)(F)F)nc5ccc(Br)cc45)cc3C2=O)C(=O)N1 2325900925 NSYFHOALLNLIDL-MRXNPFEDSA-N 564.339 4.569 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1 2967916 IWMDOAJZDDLBNY-HZHRSRAPSA-N 511.994 4.880 0 50 KJAA COc1ccc(N(C(=O)c2ccc(-n3cnnn3)cc2)C2(C(=O)Nc3c(C)cccc3C)CCCC2)cc1 8846329 HFUSAIVXPBRNHM-UHFFFAOYSA-N 510.598 4.886 0 50 KJAA CN(Cc1cccc(OCC[C@@H]2CCCCN2C(=O)CCC(=O)N(C)C)c1)Cc1cccc2cccnc12 12194331 JSKOMZUBQUNLBV-MHZLTWQESA-N 516.686 4.885 0 50 KJAA CN(Cc1ccc(OCCN2CCN(C(=O)c3ccccn3)CC2)cc1)Cc1cc2ccccc2s1 15005551 ZHHKKWMVQQJKLG-UHFFFAOYSA-N 500.668 4.765 0 50 KJAA CC(C)(c1cn(-c2ccc(Br)cc2Cl)nn1)N1CCN(C(=O)[C@@H]2CCN(c3ccccc3Br)C2=O)CC1 2325832105 YZNIHEUCLSQLHB-SFHVURJKSA-N 650.803 4.878 0 50 KJAA CC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1cc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl 2325846929 UMJYEZCMQDIAPK-HSZRJFAPSA-N 608.164 4.834 0 50 KJAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(C)(=O)=O 1148240 MFNPNPVUQLEQNS-SFHVURJKSA-N 500.020 4.544 0 50 KJAA O=C(COc1ccccc1)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 2913291 WNFMKUCORFHZRT-HNNXBMFYSA-N 511.656 4.627 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1 101124246 KXHWUIDRUPAKKU-CFEDROAVSA-N 560.679 4.959 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc4c(c3)OCO4)cnc2n1C[C@H]1CCCO1 102314175 QWWBKCOZFIFURX-OAQYLSRUSA-N 528.565 4.595 0 50 KJAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2nc4ccccc4s2)C3=O)CC1)N1CCN(c2ccccc2)CC1 102384687 FMCQSHSESRIONC-UHFFFAOYSA-N 565.699 4.658 0 50 KJAA COc1cccc(C(=O)c2coc3ccc(OCC(=O)N4CCc5cc(OC)c(OC)cc5C4)cc23)c1 170622142 BWFFUUGXMXINLF-UHFFFAOYSA-N 501.535 4.653 0 50 KJAA COc1cc(OC)cc([C@@H]2CC(c3cccc(N(C)C)c3)=NN2C(=O)c2cc(OC)c(OC)c(OC)c2)c1 225506584 DKFNMSKRMYHFFW-VWLOTQADSA-N 519.598 4.787 0 50 KJAA COC(=O)COc1cccc([C@@H]2C(C(=O)OC)=C(C)N=C3C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C(O)=C32)c1 888089420 BEPBEYMDGHNJIJ-BWEYNZAKSA-N 612.031 4.760 0 50 KJAA C[C@H]1C[C@H](c2cn(-c3ccc(Br)cc3F)nn2)CCN1C(=O)c1cc(-c2ccccc2)nc2c1c(O)nc(=O)n2C 2325835802 VKPVLOYBYZSYOC-FUHWJXTLSA-N 618.467 4.592 0 50 KJAA Cc1ccc(C[C@@H](CO)CNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1Br 2325843908 SWINMOMAWUYBRO-LJQANCHMSA-N 610.368 4.926 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2 4544813 HNICLNKVURBTKV-MUUNZHRXSA-N 648.782 4.900 0 50 KJAA biogenic,in-vitro CCOC(=O)N[C@@](Nc1sc(-c2ccccc2)c(C)c1C(=O)OCC)(C(=O)OCC)C(F)(F)F 12413674 BFUBJHWOIQMWQM-NRFANRHFSA-N 502.511 4.880 0 50 KJAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2nc4ccccc4s2)CC3)cc1 14750407 PENOVHFBIAZANC-UHFFFAOYSA-N 506.672 4.802 0 50 KJAA C=CC(=O)Nc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1 211343799 FYICDSWKKFSYOM-UHFFFAOYSA-N 580.693 4.640 0 50 KJAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 8425878 DRPVIOZNYZPZFC-GVMLUORFSA-N 563.031 4.637 0 50 KJAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)CCc3ccccc3OC)c(N3CCCC3)nc2c1 12162276 RRCQQSLDHGSORD-AREMUKBSSA-N 503.643 4.993 0 50 KJAA COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1 12240232 ZQXXPEKRRXXBQA-UHFFFAOYSA-N 506.610 4.888 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C(=O)N1c1c(Cl)cccc1Cl 230074775 UCOWAOOPODWUDL-PWWKTKHKSA-N 547.402 4.665 0 50 KJAA COc1cc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)C 888090148 FSDRXANPOLOOTH-ABQKDYACSA-N 652.100 4.634 0 50 KJAA Cc1cc(=O)c(C(=O)N2CCC(N3CC[C@@H](n4cc(-c5cc(Cl)cc(Cl)c5)nn4)C3=O)CC2)nn1-c1ccc(Cl)cc1 2325830271 DGQBFUFTLCMHHH-RUZDIDTESA-N 626.932 4.838 0 50 KJAA COC(=O)c1ccc(C(=O)N2CCCCN(C(=O)c3ccc(OC)cc3OC)CCCOc3cccc(c3)-c3nccn3CC2)nc1 2356134157 BDUREFAFKGNEQR-UHFFFAOYSA-N 641.725 4.596 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 1814452 JWYRMYOEQZBWBU-JYWRCUDFSA-N 507.826 4.759 0 50 KJAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 8454413 KSINNEXAQPIJIF-MJBXVCDLSA-N 507.738 4.868 0 50 KJAA CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C 9574770 LJVAJPDWBABPEJ-PNUFFHFMSA-N 812.018 4.929 0 50 KJAA biogenic,fda COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3cccc(O)c3)cnc2n1CCc1ccccc1 14744943 ZHXKEWHGENWJRQ-XMMPIXPASA-N 514.582 4.501 0 50 KJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3c(F)cccc3F)cc12 14746322 GMHDFYUIDBXIMK-RDJZCZTQSA-N 500.546 4.877 0 50 KJAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 59630777 OHEKLSMOWRTCMV-UHFFFAOYSA-N 522.429 4.677 0 50 KJAA CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C 150484326 ARSQVIDFGLGTQL-ZCYJIHFLSA-N 642.783 4.721 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c([C@@H]2COc3ccccc3O2)n1 888089704 ZYVFTVFIZKEGCD-UINGAYAWSA-N 698.777 4.959 0 50 KJAA CCn1nc(C2CC2)cc1N=c1nc(C(=O)NCCCOCCOCCOCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]c2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 1570009241 XEJMFVWHCPNMRS-DHUJRADRSA-N 946.035 4.724 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)NCCC(=O)N2C[C@@H]4C[C@H](C2)Cn2c4cccc2=O)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443233 ZVKATWITKSRKGS-SOJLDKMWSA-N 770.235 4.871 0 50 KJAA NC(=O)COc1ccc(CN2CCCCN(C(=O)CCc3ccccn3)CCCOc3cccc(c3)-c3nccn3CC2)cc1Cl 2356138841 QWKZCMCDMUYGHQ-UHFFFAOYSA-N 645.204 4.989 0 50 KJAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)c4ccc(N5CCOCC5)cc4)c3)CC2)c1C 102136063 DQPDOMYULDVHEP-UHFFFAOYSA-N 542.724 4.661 0 50 KJAA COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccc(Br)cc43)[C@H](c3ccc(OC)cc3)C2)cc1 170619988 WPDKZRXEGJWSEZ-QHCPKHFHSA-N 520.383 4.804 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C(=O)N1c1c(Cl)cccc1Cl 226722451 UCOWAOOPODWUDL-PFATUAPWSA-N 547.402 4.665 0 50 KJAA COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1Cl 888090708 OXGGGXWDWWTCJZ-XOTHHPKNSA-N 628.465 4.501 0 50 KJAA O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1/C=C/[C@@H](O)COc1ccc(I)cc1 100014122 UYFMSCHBODMWON-DDHLWHDGSA-N 512.384 4.582 0 50 KJAA in-vitro COc1ccc(NC(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)N(Cc2ccccc2C)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 150345875 RPBWQPCLMQWQDE-YTTGMZPUSA-N 637.689 4.968 0 50 KJAA COC(=O)c1nc(NC(=O)[C@@H](CC(C)C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C 206255378 ZOCZQBURGGNVEX-LADGPHEKSA-N 652.770 4.880 0 50 KJAA O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 226922122 PGKSFOBXHNEJOC-TUAOVVRQSA-N 503.583 4.999 0 50 KJAA COc1cc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)C 888090150 FSDRXANPOLOOTH-SVJGPNFCSA-N 652.100 4.634 0 50 KJAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)N(C(=O)c1cn3ccsc3n1)CCC2 1857740646 SCFATWVZXORUGW-LJQANCHMSA-N 528.638 4.892 0 50 KJAA O=C(CSc1nnc2sc3ccccc3n12)Nc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 2325704591 YDSPFMTXMNPUGX-UHFFFAOYSA-N 700.824 4.518 0 50 KJAA Cc1cc([C@H](C)n2cc(-c3cnn4c3CN(C(=O)[C@](C)(O)c3ccc(F)c(Br)c3)CC4)nn2)ccc1Br 2325830803 RGBNFJMKTLCJMZ-YHAMSUFESA-N 632.332 4.973 0 50 KJAA O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H](Cc1c(F)cccc1Cl)c1ccccc1Br 2325834468 LIMIETQKEVWPBC-SANMLTNESA-N 636.971 4.859 0 50 KJAA Cc1c(Br)cccc1-n1cc(CNC(=O)C2CCN(C(=O)[C@H](C)Oc3ccc(Br)cc3F)CC2)nn1 2325836655 RIPUGRZFCBAXDC-INIZCTEOSA-N 623.321 4.562 0 50 KJAA CCn1cc(C(=O)N2CCOC[C@@H]2c2cc(F)cc(F)c2)c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4)CC3)cc21 2325839003 GETJOFVAIVUJIJ-JGCGQSQUSA-N 632.683 4.934 0 50 KJAA CC(C)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Br)n1C 1131322 FQVTVXVPZCTLMM-HNNXBMFYSA-N 516.465 4.923 0 50 KJAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 1146160 LDFOWXAXLYVVPQ-SFHVURJKSA-N 500.020 4.702 0 50 KJAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc1OC 100695649 RCFCOHGCTOMSBB-KRWDZBQOSA-N 602.709 4.650 0 50 KJAA C[C@@H](C(=O)OCC(=O)Nc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc4ccccc34)cc2C1=O 150392050 GNSLAYRSRQJKAL-NRFANRHFSA-N 629.625 4.955 0 50 KJAA CCN1CCCCNC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccc(CN3CCc4ccccc4C3)cc2)N(C(=O)c2ccccc2)CCC1 1704322070 DXSMKPPUKKVCEK-PXLJZGITSA-N 621.826 4.592 0 50 KJAA C[C@H]1C(=O)O[C@@]2(C[C@@H](C)[C@]3(CC[C@@]4(C)C5=C(CC[C@@]43C)[C@@]3(C)CCC(=O)[C@](C)(CO)[C@@H]3CC5)O2)[C@H]1O 1772820166 YRNYMVDUKNBNHT-LOBUHZSXSA-N 500.676 4.706 0 50 KJAA O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)c1ccc(Cl)cc1 2325706786 VVZXTRBBNQGSLS-HSZRJFAPSA-N 625.372 4.630 0 50 KJAA O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c1 2325834952 YXSQXXNICBMTCQ-UHFFFAOYSA-N 615.322 4.756 0 50 KJAA CSCC[C@H](C(=O)N[C@H](Cc1cccc(Br)c1)CC1CC1)N1C(=O)c2ccccc2C1=O 2325876027 ISKRIFDNBCAHBP-SIKLNZKXSA-N 515.473 4.694 0 50 KJAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 643254 WRFWNCVDEVBPJK-JDCTXFJWSA-N 537.620 4.694 0 50 KJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1F 2508965 MRFFPNCOKPTBQX-UQQQWYQISA-N 551.603 4.507 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2cc(Cl)ccc2Cl)cc1 59612593 VBEOEVOWJMSRPX-UHFFFAOYSA-N 562.475 4.608 0 50 KJAA Cc1ccc(N(CCOC(=O)c2ccccc2)S(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1 101583272 DTDJZRZFPOWJJR-UHFFFAOYSA-N 575.668 4.608 0 50 KJAA COc1ccc(C(=O)N2C[C@H](C)N(Cc3ccccc3)[C@H](C)[C@H]2C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 2325834184 DHASITSXUKDMPV-ISJGIBHGSA-N 611.208 4.983 0 50 KJAA Cc1ccc([C@@H](O)[C@H](C)n2cc(-c3cnn4c3CN(C(=O)c3cnn(-c5ccc(Br)cc5)c3C)CC4)nn2)cc1 2325835339 JJOKIEPVYGHCPB-MMTVBGGISA-N 601.509 4.657 0 50 KJAA C[C@@H](Sc1nc(CC(=O)O[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cs1)C(N)=O 2325852860 WLMORPKSHPXYHM-YJYMSZOUSA-N 523.558 4.594 0 50 KJAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14531553 RCTRHHSOKXFIFI-MJGOQNOKSA-N 503.603 4.732 0 50 KJAA Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O 101465866 GHMLOAUJNIAWRA-VRNQQGEMSA-N 501.808 4.774 0 50 KJAA NC(=O)C1=C(N)S[C@@]23CCCC[C@]12Oc1c(Br)c(Br)c(Br)c(Br)c1O3 150385743 ITEJAWZFTFSRMP-GJZGRUSLSA-N 619.955 4.919 0 50 KJAA COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(Cl)cc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 229977655 QOGNHDGKUZYEBQ-NJBJSMFESA-N 528.992 4.919 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3cc(C)n(C)n3)c(=O)cc1[C@H](NC(C)=O)CC2 252539888 OQELXRYZYAFYOX-XMMPIXPASA-N 591.709 4.516 0 50 KJAA COC(=O)COc1cccc([C@@H]2C(C(=O)OC)=C(C)N=C3C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C(O)=C32)c1 888089419 BEPBEYMDGHNJIJ-BHURQDKOSA-N 612.031 4.760 0 50 KJAA C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@@H](C)N1 1615773670 GLYMPHUVMRFTFV-RBSFLKMASA-N 561.445 4.719 0 50 KJAA COCc1nc([C@@H](NC(=O)C[C@@H](c2ccc(OC)cc2)c2ccc3cccnc3c2O)c2ccc(OC)cc2)n[nH]1 1776111803 QUKNPXMHWAQRJF-SVEHJYQDSA-N 553.619 4.650 0 50 KJAA Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 13124515 YNXFZBFCFFOKTL-TZMCWYRMSA-N 517.375 4.682 0 50 KJAA CC(C)=CCN1CCCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(C)o2)C(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)NCC1 1775982155 RFMCACIPONPIFX-IGKIAQTJSA-N 606.793 4.758 0 50 KJAA COc1ccc2c(c1)[C@H](NC(=O)c1cc3cc(c1)-n1ccnc1-c1ccc(OC)c(c1)OCC(=O)NC3)CC(C)(C)O2 1857725706 JBWFSEHITXJLDF-RUZDIDTESA-N 568.630 4.597 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCN(c5ccccc5)CC4)ccc3Cl)CC2)c(C)c1C 2325707074 BGXCWSBDABNUPH-UHFFFAOYSA-N 659.274 4.540 0 50 KJAA Cc1c(Br)ccc(CNC(=O)[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CCS2(=O)=O)c1F 2325837307 IVMJNNGJXXUEIL-VWLOTQADSA-N 601.494 4.561 0 50 KJAA Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N[C@@H](Cc3cccc(Cl)c3F)C(=O)O)ccc2C)c(C)c1 2325877628 WBODJNQBLWPJLS-QFIPXVFZSA-N 533.021 4.939 0 50 KJAA O=C(c1ccc(-n2cnnn2)cc1)N1CCCCN(C(=O)c2ccc(F)cc2F)CCOc2cccc(c2)-c2nccn2CCC1 2356138891 RTRCCIIXFNSNFU-UHFFFAOYSA-N 626.668 4.652 0 50 KJAA Cc1cc(Br)ccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 1143380 OXUIJWJFJQSFOE-HXUWFJFHSA-N 516.465 4.744 0 50 KJAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3N)ccc21 2382559 HJGJAFYTACUUQX-UHFFFAOYSA-N 532.626 4.543 0 50 KJAA CCOc1cc(CN2CCN(c3cccc4c3C(=O)N([C@H](C)c3cccs3)C4=O)CC2)ccc1OC 12455283 HLVDEBXRGLFPPX-LJQANCHMSA-N 505.640 4.835 0 50 KJAA COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)cc1OC 14980659 HTSMGADUTRCKMC-QFIPXVFZSA-N 506.603 4.978 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)OCC2[C@@H]3C=CC=C[C@@H]3[C@H]3C=CC=C[C@@H]23)C(=O)O)c(C)c2c1OC(C)(C)C2 1772718370 CNVDMZSITINVNW-FSJVOCHISA-N 666.841 4.824 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@H]2CC[C@@H](O)CC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817153 JRAHLRYDINUCGO-XUJYPJAKSA-N 694.924 4.810 0 50 KJAA CC(=O)N1CC[C@H](n2cc([C@@H]3CCN(C(=O)c4nn(-c5ccccc5C(F)(F)F)c(C)cc4=O)[C@@H](C)C3)nn2)c2ccccc21 2325831443 HQCTVGRURUKLMC-JQXZYWDBSA-N 619.648 4.906 0 50 KJAA Cn1nc2cc(Br)ccc2c1C(=O)N1CCN(C(C)(C)c2cn(-c3ccc(Br)cc3F)nn2)CC1 2325836825 WFCUDAYPSWJUPW-UHFFFAOYSA-N 605.310 4.511 0 50 KJAA Cc1cc(Br)ccc1-n1cc(C2CCC(NC(=O)CC[C@H]3NC(=O)N(c4ccc(F)cc4F)C3=O)CC2)nn1 2325836865 XRBBSLFBCUZHCR-VFIGECHUSA-N 601.452 4.664 0 50 KJAA CCOC(=O)c1ccc(CNC(=O)CSc2nc(NC(=O)c3ccccc3)c3c(C)c(C)oc3n2)cc1 2875856 IUSZZJSYJSRQDR-UHFFFAOYSA-N 518.595 4.677 0 50 KJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccc(Cl)cc4)c4sc(=O)[nH]c4S[C@H]23)cc1 245242093 YUCLXAXGOLLGEG-RAKJYYOCSA-N 567.088 4.944 0 50 KJAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccc(F)cc2)sc2c1CCCC2 247809963 BZEBSKPDAZNBEI-ZJSFPPFMSA-N 500.636 4.859 0 50 KJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230033603 YQHMCXNPSUVVDG-ZWEKWIFMSA-N 518.566 4.552 0 50 KJAA Cc1ccc([C@H]2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc(Br)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 248089745 METUVYKPOPQCDB-ARXROMJUSA-N 513.391 4.881 0 50 KJAA C[C@H]1CN(C(=O)c2cccc(C(=O)N3CCC(n4cc(-c5cccc(NCc6cccs6)c5)nn4)CC3)c2)CCN1c1nccn2cnnc12 2325844982 WBHSHYDHYNUFCT-VWLOTQADSA-N 687.834 4.885 0 50 KJAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)c(Cl)c3)c2=O)=N1 16700460 AONXMENMZFDZNU-CYEGBWLXSA-N 507.464 4.803 0 50 KJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccc(Cl)cc1 32582037 UNZZSYXGNXMXIG-ZEQRLZLVSA-N 502.968 4.803 0 50 KJAA COc1ccc(CCNC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC 150653080 KKIIFBJNQDMZFE-UBOZLPQGSA-N 647.769 4.676 0 50 KJAA biogenic CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]21 245231805 JSFPBFCXLKEATQ-MWNUKNEWSA-N 656.327 4.652 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(C)c(C)c3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952863603 CLTAXZYPZMIGNE-AJQTZOPKSA-N 643.781 4.832 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3csc(Cc4ccccc4)n3)C[C@@H]21 1875240099 ICVCJDWSCVWTAX-XZOQPEGZSA-N 555.656 4.911 0 50 KJAA COc1ccc(NC(=O)CN(C)[C@@H](C)c2ccc(-n3cnc4ccccc43)cc2)cc1S(=O)(=O)N1CCCCC1 1875351132 LVCKFBCVAPLFRA-QFIPXVFZSA-N 561.708 4.840 0 50 KJAA Cc1cc(N2C[C@H](C(=O)N3CCC(C(=O)NCc4cn([C@@H](C)c5ccc(F)cc5Cl)nn4)CC3)CC2=O)ccc1Br 2325835512 NFNZOSCWXITEDT-AZUAARDMSA-N 645.961 4.659 0 50 KJAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1441974 CONQAKMAAWIHFQ-QFIPXVFZSA-N 521.957 4.834 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2cc(C)cc(C)c2)cc1OC 2857027 NLIQQJVOHRLMTM-UHFFFAOYSA-N 500.642 4.877 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1 8429905 AWVBOTHUWOOQID-NLZIUFDSSA-N 504.995 4.712 0 50 KJAA O=C(CC(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1)Nc1ccc(C(=O)NC2CCCCC2)cc1 8444215 JMCCWQBSJDOFPD-UHFFFAOYSA-N 504.631 4.779 0 50 KJAA COc1cc(NC(=O)c2cc(NCc3cc4ccccc4o3)cc(S(=O)(=O)N(C)C)c2)cc(OC)c1 14534253 JVYANPIVBAQXLQ-UHFFFAOYSA-N 509.584 4.565 0 50 KJAA O=C(NC1CCCC1)c1cc(NCc2cccc3nccnc23)cc(S(=O)(=O)Nc2ccccc2)c1 14745676 IORLEDHNTLHDOJ-UHFFFAOYSA-N 501.612 4.715 0 50 KJAA C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(C)O 21992911 BKGUPIVDQHHVMV-RZGKOBFOSA-N 514.571 4.610 0 50 KJAA biogenic,in-vitro Cc1ccc(C(=O)N/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1 33927510 VAIDHHVTBNFRDL-SAMCCOJGSA-N 506.606 4.914 0 50 KJAA Cc1cccc(-c2cccc(C(=O)N3CCN(c4cccc5c4C(=O)N(Cc4ccncc4)C5=O)CC3)c2)c1 200557580 FVTRYUJQLGBWEO-UHFFFAOYSA-N 516.601 4.816 0 50 KJAA COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)c(OC)c1OC 263586450 UOZCGVXZUIFHRG-DEOSSOPVSA-N 503.599 4.913 0 50 KJAA biogenic COC(=O)[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccc(OC)c(Cl)c1 1875340461 CACUWRVGVZFFLK-HHHXNRCGSA-N 541.995 4.848 0 50 KJAA CC[C@H](C)[C@@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](CC(C)C)NC(=O)CCC1 2084378123 CQYFQOINERNYSB-DBBYKEMSSA-N 681.929 4.633 0 50 KJAA Cn1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)N2CCC(O)(c3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)CC2)n1 2325830197 BOJUUVPDCTTWHC-YADHBBJMSA-N 614.965 4.687 0 50 KJAA COc1ccc(-c2cn(Cc3nn4c(c3C(=O)N[C@@H]3CCN(c5ccc(Cl)cc5F)C3=O)CCC4)nn2)c2ccccc12 2325830219 CCRCGBFPUPKSJU-HSZRJFAPSA-N 600.054 4.626 0 50 KJAA CC(C)(NC(=O)c1ccc(=O)n(-c2cccc(Br)c2)c1)c1cn([C@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325830992 WXELHQOBSCFWII-QFIPXVFZSA-N 640.336 4.597 0 50 KJAA Cc1cc(Br)cc(-n2cc(C3(O)CCN(C(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4C)CC3)nn2)c1 2325831408 GUUHSAKHSKBYAM-UHFFFAOYSA-N 600.473 4.571 0 50 KJAA O=C1CN(C(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CCN1Cc1cn([C@H]2CCCc3ccc(Cl)cc32)nn1 2325835236 HUDZLBUGDCLWOD-SANMLTNESA-N 609.489 4.784 0 50 KJAA CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 1108506 WNDLGPDEIIYEHH-LJQANCHMSA-N 520.428 4.575 0 50 KJAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1OC 1233007 KVHSCPNCAZQGKG-KRWDZBQOSA-N 555.709 4.808 0 50 KJAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc2ccccc2c1 71788437 MIYHULQEZFNUGE-DTXPUJKBSA-N 632.758 5.000 0 50 KJAA COc1cc(OC)cc([C@H]2CC(c3cccc(N(C)C)c3)=NN2C(=O)c2cc(OC)c(OC)c(OC)c2)c1 225506619 DKFNMSKRMYHFFW-RUZDIDTESA-N 519.598 4.787 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1Br 229899523 QMTLYSXWZCMXNT-NDBXHCKUSA-N 529.390 4.856 0 50 KJAA Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1[C@@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 263587420 GTFYOHOIZJCUEJ-PIKZIKFNSA-N 502.640 4.511 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OC(C)C)cc2)C[C@@H]1C 888090115 CKUMGTNRNQAMNX-MEOSVHBKSA-N 622.074 4.626 0 50 KJAA COc1ccc(-c2oc3c(=O)cc4c(cc3c2CC(=O)NCCCN(C)C)-c2c(cc(OC)c(OC)c2OC)CC[C@@H]4NC(C)=O)cc1 1857526237 FXXBNWIGOGVEJY-LJAQVGFWSA-N 657.764 4.895 0 50 KJAA Cc1cc(C)c(C)c(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCNC(=O)[C@@H]3c3ccccc3Br)cc2)c1C 2325834117 BKINUQYHRYJFBC-MHZLTWQESA-N 614.562 4.586 0 50 KJAA Cc1c(CN(C)C(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cnn1C 647262 SOAGYNPQFWFVRO-QZTJIDSGSA-N 511.346 4.620 0 50 KJAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(CCc2ccccc2)C1 14538297 ONCHINHEOZTJKM-GSLIJJQTSA-N 517.636 4.866 0 50 KJAA COc1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1OC 14993079 YAQMJJIGJZCDST-QFIPXVFZSA-N 506.603 4.978 0 50 KJAA COc1cc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)ccc1OCCC(C)C 22258419 XMTCCRMBUQOZBX-MOSHPQCFSA-N 500.418 4.562 0 50 KJAA CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 43205655 MDSQOJYHHZBZKA-GBXCKJPGSA-N 574.991 4.989 0 50 KJAA world CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 150426952 NVQUYMHVWUPHRT-KMCFWPMWSA-N 634.714 4.585 0 50 KJAA CC[C@@H](C)C(=O)N1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 150449467 YEFNRGJDPMPANJ-CQSZACIVSA-N 633.766 4.650 0 50 KJAA COc1ccc([C@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccc(OC)c3ncccc23)cc1 226895103 BMDQOZIXNCHARI-YWEHKCAJSA-N 501.608 4.555 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3cccc4ccccc34)C[C@H]2c2ccccc2)C(=O)N1c1ccccc1 239174462 QBICSAQNFIREBY-MKYKQAKUSA-N 528.572 4.511 0 50 KJAA CC1=CC(C)(C)N(C(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cc3c(cc21)OCCO3 334160317 AXZQYPXZFFHKJA-UHFFFAOYSA-N 501.549 4.827 0 50 KJAA Cc1ccc(CN[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1 2325899644 PIYCYKWDBNDRHT-FLDONVTPSA-N 548.753 4.770 0 50 KJAA CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 1051630 QTOBYSXEBGYCDS-UHFFFAOYSA-N 547.964 4.783 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1193926 SZDXXRYOYXQVLL-UHFFFAOYSA-N 504.992 4.508 0 50 KJAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(F)cc2)cc1 15320267 CENVWFYPARVNEO-HSZRJFAPSA-N 507.493 4.508 0 50 KJAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)c(Cl)c4)c(=O)n32)cc1 26687487 AYNWNRKCRRKMFY-FNUHDPNESA-N 517.434 4.502 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(Br)s2)C[C@H]1C 888089839 KNRSRCXQEIVJAR-PBHRRIGUSA-N 648.919 4.663 0 50 KJAA CN(C(=O)C(=O)N[C@H]1CCCN(c2cccnc2)C1=O)C(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1 2325833662 PNNZDUZBNGGAFF-VWLOTQADSA-N 628.365 4.531 0 50 KJAA CCOC(=O)c1cnn(C)c1-c1cn(C[C@H]2[C@@H](C3CC3)CCN2C(=O)c2cc(Br)c(C)cc2Br)nn1 2325836136 DTAKSCOZKAVTGN-ZHRRBRCNSA-N 620.346 4.630 0 50 KJAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)ccc1Cl 8856590 MYCLNKGJIVQOAH-UHFFFAOYSA-N 514.091 4.867 0 50 KJAA CC(C)N(C(=O)c1ccc(C(=O)NC[C@@H](C)NC(=O)c2ccc(C(=O)N(C(C)C)C(C)C)cc2)cc1)C(C)C 12382424 DCJTYAVYBPYCDS-HSZRJFAPSA-N 536.717 4.753 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccco3)c(=O)cc1[C@H](NC(C)=O)CC2 252540384 PHYRYLLDPYGJIY-RUZDIDTESA-N 577.678 4.745 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2ccc(O)nc2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817312 BZXLEBFJZVXSMP-DQEYMECFSA-N 689.864 4.674 0 50 KJAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCC(=O)Nc3ccc(Br)cc3)CC2)c1C 2325706445 USTNZEUXCWHAJQ-UHFFFAOYSA-N 614.562 4.847 0 50 KJAA Cc1nn(C)cc1CNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 674062 NSOUBWCPOYTFEG-UHFFFAOYSA-N 527.732 4.803 0 50 KJAA COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 3051449 AVNFQZQFVKHCBC-MRXNPFEDSA-N 539.666 4.648 0 50 KJAA COc1ccc(CN(Cc2cc3cccc(C)c3nc2N2CCC[C@H](O)C2)C(=O)c2cncs2)cc1 11882243 RSNWEOJZPSAHJQ-QHCPKHFHSA-N 502.640 4.812 0 50 KJAA COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2c[nH]c3ccccc23)C1 14753041 SWROVIINPDKDDI-VQTJNVASSA-N 503.565 4.857 0 50 KJAA CCn1c2ccccc2c2cc(CN3CCN(c4cccc5c4C(=O)N(C[C@H]4CCCO4)C5=O)CC3)ccc21 59343257 KCXKTRFVRAICHP-HSZRJFAPSA-N 522.649 4.912 0 50 KJAA COc1ccc([C@@H](C2=C(O)[C@H](c3ccccc3C)C(=O)NC2=O)C2=C(O)[C@@H](c3ccccc3C)C(=O)NC2=O)cc1CN1CCCCC1 150410823 KJDZQDWJLIENTB-BQRNWKATSA-N 649.744 4.886 0 50 KJAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(OCc2ccccc2)cc1 239128713 KQXIQWNCTISJHB-AVGVIDKOSA-N 561.634 4.656 0 50 KJAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)c(Br)c4)[C@H]3C2=O)cc1 245311007 LIBDXMDOAPMSDR-TZRRMPRUSA-N 523.383 4.908 0 50 KJAA C/C=C\[C@@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)C(OC)=CC(C)=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@H](O[C@@H]2C[C@H](O)[C@H](OC(N)=O)[C@H](C)O2)[C@H]1C 306146084 AQXXGIBOZQZSAT-QSTVSVTHSA-N 852.072 4.594 0 50 KJAA COC(=O)[C@H]1C[C@@H](n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CN1C(=O)C1CCN(C(=O)c2cc(Cl)ccc2OC)CC1 2325836232 HBDKUSFIARUBFU-ZJSXRUAMSA-N 620.921 4.781 0 50 KJAA Cc1cc(Br)cc(-n2cc(C(C)(C)N3CCN(C(=O)c4ccc(=O)n(-c5cccc(Br)c5)c4)CC3)nn2)c1 2325848499 HQVDVPSNYCJTMM-UHFFFAOYSA-N 640.380 4.945 0 50 KJAA Cn1c(CNC(=O)c2ccc(Br)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1078066 VODLFUBFKJKPON-UHFFFAOYSA-N 562.799 4.911 0 50 KJAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n32)cc1 12294041 MZNHZBHJJBVSAR-JGZDWKDESA-N 517.434 4.502 0 50 KJAA CN(C)S(=O)(=O)c1cc(NCc2ccccc2-c2ccco2)cc(C(=O)Nc2ccc3cn[nH]c3c2)c1 14746534 VESLWODFFNRMLA-UHFFFAOYSA-N 515.595 4.938 0 50 KJAA CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1 72319591 ZTUJNJAKTLHBEX-UHFFFAOYSA-N 606.702 4.756 0 50 KJAA in-vitro O=C(Nc1ccc(Br)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239235458 WAEUDQRNCXAMJE-VCENLASZSA-N 525.830 4.705 0 50 KJAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 247708483 HDSJDKPRQJNMIT-VPBXCIAMSA-N 547.489 4.588 0 50 KJAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CN(Cc4ccccc4)C[C@@H]3C)c2)c1 2325850098 LTJOPRIFBPNJTF-RXFWQSSRSA-N 500.599 4.758 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(F)cc1 714531 XGZNUVFTUQULKK-UHFFFAOYSA-N 528.627 4.739 0 50 KJAA COc1cccc(-n2c(CNC(=O)c3cccc(N4CCCC4=O)c3)nnc2SCCc2ccccc2)c1 14999240 RIEKCRRAVJUYCI-UHFFFAOYSA-N 527.650 4.668 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(Cl)c(Cl)c2)cc1 59620633 ZNLSALNNCBMZKW-UHFFFAOYSA-N 562.475 4.608 0 50 KJAA CC(C)(C)C(=O)COC(=O)c1cc(-c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)nc2ccccc12 239030666 CFAZNMFWWONEPX-CPAHJZNRSA-N 508.574 4.985 0 50 KJAA COC(=O)C[C@@H](c1cc2cc(C)ccc2nc1O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253623943 USDFWYVBSSJEKC-QFIPXVFZSA-N 511.578 4.844 0 50 KJAA biogenic CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775978804 PDGWMKHRFAUYLV-UGDMGKLASA-N 677.202 4.749 0 50 KJAA Cc1cccc(N2CCN(c3ccc(-c4noc(-c5ccc(OCc6noc(C)n6)cc5)n4)cn3)CC2)c1 2325878189 HKZHMIPCFXKMMR-UHFFFAOYSA-N 509.570 4.704 0 50 KJAA COc1cccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 1232493 OOQXNJMEZDQLIY-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(I)cc1 3053125 DWHOPTPCIIECIZ-CQSZACIVSA-N 528.630 4.704 0 50 KJAA O=C(c1cccs1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(F)cc2nc1N1CCOCC1 20785484 WFDCLNWTWHZJTK-UHFFFAOYSA-N 505.571 4.843 0 50 KJAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=O)c1ccc(C(F)(F)F)cc1)OCO3 20993404 VPYHSQLBIUTMAM-FQEVSTJZSA-N 501.505 4.870 0 50 KJAA COCCN(Cc1cc2ccc(F)cc2nc1N1CCN(c2cccc(OC)c2)CC1)C(=O)Cc1ccsc1 102247789 QZYAPTKHBFGHNG-UHFFFAOYSA-N 548.684 4.988 0 50 KJAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137680874 BZYYLYYTEBWSRW-OYUWMTPXSA-N 502.567 4.934 0 50 KJAA Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3sc(=O)n(-c4ccccc4)c3Cl)[C@H]2C1=O 245329219 YFLRBLNXCVATHI-YPAWHYETSA-N 517.994 4.912 0 50 KJAA COCc1nc(-c2cccc(NC(=O)[C@H](Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)C(C)C)c2)n[nH]1 409413958 XIBMVLCKFGWSTI-HVIPQOSHSA-N 670.767 4.870 0 50 KJAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)Cc1nc(-c3ccccc3)oc1C)CCNC(=O)CC2 1857725923 TWLQUDMVYWZLCA-GDLZYMKVSA-N 652.748 4.798 0 50 KJAA Cc1cccc(NC(=O)[C@@H](CC2CCC(F)(F)CC2)N(CCn2ccnn2)C(=O)[C@H]2C[C@H]3COC[C@H](C3)C2)c1 2325823538 WEFRDXNYDLKDID-OUJSJNLKSA-N 543.659 4.701 0 50 KJAA Cc1ccc(-c2cn(C[C@H]3[C@@H](C4CC4)CCN3C(=O)c3cc(=O)n(C)cc3Br)nn2)cc1C(=O)Nc1ccccc1 2325835820 VSEHDUNJTZZMAP-LXFBAYGMSA-N 615.532 4.908 0 50 KJAA COc1ccc(C(=O)N2CCC[C@H](C(=O)NS(=O)(=O)Cc3cccc(Br)c3Br)C2)c2ccccc12 2325844688 OAJAQMQDVOGGBY-INIZCTEOSA-N 624.351 4.872 0 50 KJAA CCCc1noc2nc(-c3ccco3)cc(C(=O)N[C@@H](Cc3ccc(Br)cc3F)C(=O)O)c12 2325877594 VLQVARARMIXEDN-SFHVURJKSA-N 516.323 4.763 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cc(C)cn2c1C(=O)c1ccc(Br)cc1 706027 BFNZHMXGFNHJOB-UHFFFAOYSA-N 540.501 4.917 0 50 KJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)Nc1ccc2c(c1)OCCO2 1302537 VZPKNPDKNBEYDK-UHFFFAOYSA-N 524.396 4.650 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 2874794 MSQIZMMRBAXERU-UHFFFAOYSA-N 549.055 4.650 0 50 KJAA COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 2901714 STRMTCSSEVPXJD-UHFFFAOYSA-N 505.061 4.594 0 50 KJAA CSc1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1 16448876 UEAPWIBGYFOQPF-UHFFFAOYSA-N 510.472 4.547 0 50 KJAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)sc(C)c1C 245312833 XRJPOPAWGLBWLU-LNRXMEIDSA-N 518.616 4.611 0 50 KJAA COC1=CC(C)=C[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@H]([C@H](C)[C@H](O)[C@H](C)[C@]2(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@H](C(C)C)O2)OC1=O 299888770 WUDBXVQNMOTFEE-XDHAZQNUSA-N 720.897 4.884 0 50 KJAA O=c1c(=CC(Br)=Cc2ccccc2)sc2n1[C@@H](c1ccccc1)C(c1ccccc1)=NN=2 2049257166 AUZKMLZHOPKJQJ-DEOSSOPVSA-N 500.421 4.753 0 50 KJAA COc1ccccc1Cn1cnc2cc(C(=O)N3CC(O)(c4cn([C@@H](C)c5ccc(Br)cc5F)nn4)C3)ccc21 2325830647 NOWJQVSOYCGHHD-SFHVURJKSA-N 605.468 4.539 0 50 KJAA COC(=O)[C@H](Cc1ccccc1Br)NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl 2325847362 GJBYSBLJWBEFFN-XZOQPEGZSA-N 626.356 4.772 0 50 KJAA C[C@]1(C2CC2)NC(=O)N(c2cccc(CNC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)c2)C1=O 2325847661 NGYJIECHMSAQKO-FYBSXPHGSA-N 627.550 4.650 0 50 KJAA C[C@]1(C2CC2)NC(=O)N(c2cccc(CNC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)c2)C1=O 2325847664 NGYJIECHMSAQKO-SETSBSEESA-N 627.550 4.650 0 50 KJAA CCOc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1186007 XVPWWTLPAQKYCW-UHFFFAOYSA-N 503.418 4.990 0 50 KJAA COc1ccc(N[C@H](NC(=O)c2ccccc2)C(Br)(Br)Br)cc1 3142291 YKSWNPUOMBKQPB-OAHLLOKOSA-N 507.020 4.702 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 101131125 OETQFGLHKHPVLV-MFISQUFLSA-N 612.733 4.730 0 50 KJAA COc1ccc(CN2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)Nc4cc(Cl)ccc4OC)[C@@H]3C2=O)cc1 245310726 KFBOGCQHWYTUFR-FICKONGGSA-N 544.007 4.507 0 50 KJAA COC1=CC(C)=C[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@H]([C@H](C)[C@H](O)[C@H](C)[C@]2(O)C[C@H](OC(=O)/C=C\C(=O)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 299888769 WUDBXVQNMOTFEE-SVVOJYSZSA-N 720.897 4.884 0 50 KJAA O=C(Cc1sc(N2CCOCC2)nc1-c1ccccc1)Nc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1 1875352030 QVFTXZQKEZVFJT-UHFFFAOYSA-N 581.742 4.719 0 50 KJAA CN(Cc1ccc(OCCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1)Cc1ccc2ncccc2c1 11911425 VNBQTXHWVHRVIL-UHFFFAOYSA-N 526.656 4.772 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)c1 12056791 ZCFVKNQDZANZLZ-DEOSSOPVSA-N 517.669 4.757 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2cccc(C(F)(F)F)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 20149069 CCAONXZFFBNPSD-XUZZJYLKSA-N 507.572 4.810 0 50 KJAA O=C(N=c1cc(-c2ccccc2)[nH]c2ccccc12)[C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@H]12 1875351667 FFPCBJVSKYFZRT-LIWNEBJJSA-N 525.608 4.742 0 50 KJAA COc1ccc(C)cc1-n1cc(C(=O)N2CC[C@@H](C3CC3)[C@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)ccc1=O 2325831832 REGBHELKYKDRRA-YADARESESA-N 639.501 4.977 0 50 KJAA CCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 15777221 VQJLBWRHKBHWEU-LBPRGKRZSA-N 508.640 4.580 0 50 KJAA O=C1C=CC(=O)N1c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)C=CC5=O)cc4)cc3)cc2)cc1 59824418 NJMJISMIDHAPSG-UHFFFAOYSA-N 592.585 4.963 0 50 KJAA CC[C@@]1(C)Cc2ccccc2-c2[nH]c3nnc(SCC(=O)Nc4ccc(OC)c(Cl)c4)n3c(=O)c21 100280749 HGLLXPXVUYXOBC-VWLOTQADSA-N 510.019 4.701 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 100524323 BMQWNPFCQMWSQL-WSDUQJHMSA-N 612.727 4.682 0 50 KJAA Cc1c(Cl)cccc1S(=O)(=O)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 102699309 FDHMHEJSOYDAFR-UHFFFAOYSA-N 555.144 4.593 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@@H](CCSC)c3nnc4ccccn34)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 150653827 MUVPNHVIOLYROY-AMIUEWMLSA-N 688.851 4.953 0 50 KJAA biogenic CO[C@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 254286948 BBNQHOMJRFAQBN-FXAPANMTSA-N 725.788 4.567 0 50 KJAA CN1CCN(Cc2ccccc2)[C@@H](CNC(=O)C(=O)N[C@H](Cc2c(F)cccc2Cl)c2ccccc2Br)C1 2325832367 FZDVXZQTZQOBEK-KDYSTLNUSA-N 601.948 4.574 0 50 KJAA Cc1cc([C@H](C)n2cc(C(C)(C)N3CCN(C(=O)CNS(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)nn2)ccc1Br 2325847603 LWYHEJCRYFHNTB-DEOSSOPVSA-N 645.668 4.550 0 50 KJAA COc1cccc([C@H]2CCCN(C(=O)c3ccc(Cn4cc([C@](C)(O)c5ccccc5)nn4)cc3)C2)c1F 2325852663 NYVZGMYSTFXGHM-YUDQIZAISA-N 514.601 4.750 0 50 KJAA C[C@H]1COc2c(C3(NC(=O)c4ccc(COc5ccccc5F)o4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 2325853508 RPFXYEXYMKUFHQ-AWEZNQCLSA-N 536.487 4.522 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2916436 CLRSFIYWUYQBJO-LAUBZIAYSA-N 554.668 4.694 0 50 KJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(Cn3nc(C)cc3C)c2)CN1CCC1=C(C)CCCC1(C)C 14994731 DMLPWROXCZBMNO-VPUSJEBWSA-N 506.691 4.811 0 50 KJAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@@H]54)[C@@H]23)cc1OC 238937240 UPYYFINRDNCBPX-OOAPAODCSA-N 555.077 4.785 0 50 KJAA CC(C)C[C@H](N)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](CC(C)C)NC(=O)CCC1 2084381589 YNTOABUCLUVAPZ-NXCFDTQHSA-N 681.929 4.633 0 50 KJAA Fc1ccc(Oc2ncccc2-c2nnc(-c3csc(N4CCOCC4)n3)o2)c(Br)c1 2325776604 ABBYOHQRAFPNAO-UHFFFAOYSA-N 504.341 4.786 0 50 KJAA Cc1ccc(-n2nc(C(=O)N3CCC(N4CC[C@@H](n5cc(-c6c(Cl)cccc6Cl)nn5)C4=O)CC3)ccc2=O)cc1Cl 2325846057 YESBKKXCNLPFOT-RUZDIDTESA-N 626.932 4.838 0 50 KJAA C[C@@]1(C2CC2)NC(=O)N(c2cccc(CNC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)c2)C1=O 2325847663 NGYJIECHMSAQKO-RNAHPLFWSA-N 627.550 4.650 0 50 KJAA Cc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1 718289 OAYRPRZDRMUESX-UHFFFAOYSA-N 525.590 4.951 0 50 KJAA COc1cccc(NC(=O)CSc2nnc3n(CCc4ccccc4)c(=O)c4c5c(sc4n23)CCCC5)c1 2862039 PYVBRFBBJZQMTJ-UHFFFAOYSA-N 545.690 4.967 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 14968866 QYVXKZXKKGXRRC-XMMPIXPASA-N 527.614 4.604 0 50 KJAA CCOc1cc([C@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccc(OC)c3ncccc23)ccc1OC 245238403 NEXQHAQHOWPHEZ-HLADLETHSA-N 545.661 4.953 0 50 KJAA CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 252346849 IDYBNOJYWRQMQM-RHUVCBJISA-N 545.717 4.887 0 50 KJAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 261495006 FWUMVZWOXUEWOT-UHFFFAOYSA-N 502.246 4.853 0 50 KJAA CC[C@@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(Cc2nc(O)c3ccccc3n2)CC1 409413513 NDDIECMNVNWXSH-KUFYXNFBSA-N 724.859 4.683 0 50 KJAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 409414256 JOLWXMTTWQXHCN-XPSCAIQQSA-N 533.713 4.735 0 50 KJAA biogenic CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(CC(C)C)n1 888090365 VCRBQHVRKAKVTK-YBXHTJDYSA-N 620.751 4.645 0 50 KJAA CSCC[C@@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc(-c2cccnc2)no1 1776111705 MCPBZJQPRLZDSN-HXUWFJFHSA-N 516.579 4.960 0 50 KJAA Cc1ccc([C@@H](CNC(=O)CN(C)c2nc3ccccc3s2)NC(=O)c2csc(C(F)F)n2)cc1 2325877029 HRXLUGMJZJHJQG-QGZVFWFLSA-N 515.611 4.723 0 50 KJAA COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc(OC)c1 2506994 XKTAOQILFKCFPH-UHFFFAOYSA-N 526.416 4.840 0 50 KJAA COc1ccc([C@H](NC(=O)/C=C\c2ccco2)c2cc(OC)c(OC)cc2Br)cc1OC 15745706 OSDFSCCKYKKYHA-SINIUOCSSA-N 502.361 4.996 0 50 KJAA Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 102649069 WEAAJHJVYOUNFI-UHFFFAOYSA-N 547.606 4.683 0 50 KJAA COc1ccc(-n2c(S)nc(=O)c(C(c3ccc(OC)c(CN4CCCCC4)c3)c3c(O)n(-c4ccc(OC)cc4)c(S)nc3=O)c2O)cc1 150390645 KIHKUDDOQKSPGY-UHFFFAOYSA-N 715.854 4.959 0 50 KJAA C[Si](C)(C)c1ccc([Si](c2ccccc2)(c2ccc([Si](C)(C)C)cc2)c2ccc([Si](C)(C)C)cc2)cc1 169818074 XVEXEYGHJYAPEB-UHFFFAOYSA-N 553.059 4.700 0 50 KJAA O=C(CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCc1cccc(Cl)c1 199294478 GENXAYWXNKCAOD-LITSAYRRSA-N 550.122 4.983 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C 257349935 STCPMHAACLYIJG-QKLDSWAOSA-N 506.680 4.982 0 50 KJAA CCN(CC)CCNC(=O)c1cccc(N(C(=O)c2cscc2OC)[C@@H](C(=O)NCCOCc2ccccc2)c2ccc(C(N)=O)cc2)c1 2325850701 FSDGWQYJEXOERB-MGBGTMOVSA-N 685.847 4.648 0 50 KJAA Cc1noc(C)c1C(=O)N1CCCCN(C(=O)c2ccc3c(c2)CCO3)CCOc2cccc(c2)-c2nccn2CCC1 2356133756 BJOBZFLCRYPTBD-UHFFFAOYSA-N 583.689 4.937 0 50 KJAA CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC 2097347 BJOXTKUHYSNSTC-BXKMTCNYSA-N 559.644 4.936 0 50 KJAA biogenic CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)cc3Cl)n2CC)sc2c1CC[C@H](CC)C2 2783992 LCXXWMZQXSBPML-ZDUSSCGKSA-N 537.111 4.836 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cc(OC)ccc3OC)cnc2n1C[C@H]1CCCO1 102061746 GTJXLGCZRABHBL-HSZRJFAPSA-N 544.608 4.884 0 50 KJAA CCOC(=O)C1=C(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)N[C@H]1c1ccco1 138429473 JAQTTZRYUGFMPY-JYSHFMIGSA-N 544.589 4.622 0 50 KJAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(Br)cc5Cl)o4)[C@@H]3SC2)s1 150385925 YHGANNMAJUUPJI-UTKZUKDTSA-N 657.977 4.579 0 50 KJAA Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)OCC(=O)Nc1cccc(Cl)c1C)C2=O 150392035 QWTJFLJDTGBMBP-QGZVFWFLSA-N 626.449 4.572 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1Br 245247516 UJUIGLRGHINTOY-CWTOASCOSA-N 587.426 4.627 0 50 KJAA O=c1/c(=C/c2c(F)cccc2Cl)sc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3c(=O)n12 1875320453 DWNVHNRDDWSPOV-ZHZULCJRSA-N 512.953 4.734 0 50 KJAA COc1cc(OC)cc(C(=O)Nc2ccc(O)c(C(=O)NCc3cnn(-c4ccc(Br)cc4)c3)c2)c1 1875351811 KAQIVCDYNAAGCB-UHFFFAOYSA-N 551.397 4.540 0 50 KJAA CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N1CC(O)(c2cn(-c3ccc(Br)cc3Cl)nn2)C1 2325831638 MBOIMJVFVGUPAZ-IBGZPJMESA-N 611.324 4.502 0 50 KJAA CCn1cc(C(=O)N(C)[C@H]2CCN(c3ccccc3Cl)C2=O)c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4)CC3)cc21 2325838884 BUZHQMLJRRQNOY-PMERELPUSA-N 658.174 4.973 0 50 KJAA O=C(Nc1ccc(I)cc1C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl 1111383 NWFZCUALZSVTNS-ZDUSSCGKSA-N 519.166 4.759 0 50 KJAA O=C(NCc1ccc2c(c1)OCO2)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1 2781437 GZABBTHGILKDMQ-UHFFFAOYSA-N 508.378 4.848 0 50 KJAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 3051654 DLQIIWMLSSJLPF-INIZCTEOSA-N 538.682 4.820 0 50 KJAA CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C 101683621 SCQJDNYUMSKATK-FTJBHMTQSA-N 595.693 4.637 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3ccc4ccn(C)c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 252538116 MSHONPOEKOJILE-CJAUYULYSA-N 584.673 4.794 0 50 KJAA COc1ccc([C@H]2CCCN2C(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c(OC)c1 263586827 YJGJXHFQAIWLAP-XTEPFMGCSA-N 631.726 4.656 0 50 KJAA biogenic CC[C@](C)(c1ccc(F)cc1)n1cc(CN2[C@@H](C)CN(C(=O)[C@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4C=C[C@H]3C)C[C@H]2C)nn1 2325832160 AIPWGQYDBBTLGW-LPSVBXOPSA-N 626.777 4.635 0 50 KJAA C[C@@H](c1ccc(F)c(Br)c1)n1cc([C@H]2CCN(C(=O)[C@@]3(O)CC(=O)Nc4ccc(Br)cc43)[C@H](C)C2)nn1 2325836878 YBTGPGOFXOMEPQ-AJZRVBIHSA-N 635.332 4.876 0 50 KJAA Cc1nc(C)c(C(=O)N2CCCCN(C(=O)[C@H]3Cc4ccccc4O3)CCn3ccnc3-c3cccc(c3)OCCC2)o1 2356139288 VTPCFCODTLOLNS-GDLZYMKVSA-N 583.689 4.692 0 50 KJAA CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 226844118 YWZHRYBPRQRKJJ-XAEBNIDXSA-N 526.596 4.530 0 50 KJAA COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2cc(OC)c(OC)c(OC)c2)cc1OC 263586279 SBVJDSPMPWDOIP-SFHVURJKSA-N 518.518 4.944 0 50 KJAA biogenic COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3nc(-c4ccccc4)oc3C)C[C@@H]21 1875241699 WKNNCSIMNWRQDE-UKILVPOCSA-N 553.615 4.756 0 50 KJAA C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1 1875252605 KSGDOQYAQWLKQA-INIZCTEOSA-N 525.583 4.934 0 50 KJAA Cc1ccc(Cn2ncc3c(C(=O)N4CC(O)(c5cn(-c6ccc(Cl)c(Br)c6)nn5)C4)cc(C4CC4)nc32)o1 2325835928 YCNLHOCKVLNRSK-UHFFFAOYSA-N 608.884 4.599 0 50 KJAA CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCN)cc1)c1ccccc1 2325873704 QMMOJFQVHLKVPV-OWWNRXNESA-N 518.654 4.590 0 50 KJAA CC(C)(C)OC(=O)C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C 15721217 XJRUHYXXHXECDI-QHCPKHFHSA-N 525.598 4.668 0 50 KJAA biogenic,in-vitro CO[C@H]1C[C@@H](O[C@@H]2C/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O[C@H]5C[C@@H](C/C=C\2C)O[C@]2(C=C[C@H](C)[C@H](C(C)C)O2)C5)[C@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](NC(C)=O)[C@@H](C)O1 252498779 RKWCFUJZVDFNJI-LZCVRSRMSA-N 886.089 4.885 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(F)c(Cl)c2)C[C@@H]1C 888090865 YBJYZDRAOFUUGD-GOQWNVGWSA-N 616.429 4.631 0 50 KJAA C[C@@H]1CC[C@H](C(=O)N2CCOC[C@@H]2c2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 2325835702 ROVPWFRODKPHDO-OEZFTKQQSA-N 602.906 4.979 0 50 KJAA COCc1cnc(OC)c(C(=O)N2CC(NC(=O)[C@H]3C[C@@]3(C)c3ccc(F)c(F)c3)(c3ccc(Br)cc3)C2)c1 2325844545 KWMJVSSPUURJPG-DFHRPNOPSA-N 600.460 4.723 0 50 KJAA COc1ccccc1NC(=O)[C@H](c1csc(C2CC2)c1)N(C(=O)c1ccc(S(=O)(=O)CCO)cc1)c1ccc(N2CC[C@@H](O)C2)cc1 2325851270 UQUSFVMSOBXSMD-YDYNHKSESA-N 675.829 4.998 0 50 KJAA CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccccc1Br 2843055 BITGHTUFEDEIKT-INIZCTEOSA-N 516.465 4.899 0 50 KJAA COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)n2)cc1 9168248 YRCQOIOCPYTFJR-NTUHNPAUSA-N 513.641 4.654 0 50 KJAA CCOc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)CC1 102648845 HCRAHHWPCNXSKI-XMMPIXPASA-N 570.665 4.586 0 50 KJAA CC1=C(C(=O)Oc2ccccc2)[C@]2(C)[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3[C@@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 245232150 PQIDXQCUQFEHIQ-KYQZKSKOSA-N 574.633 4.787 0 50 KJAA O=C(c1cc(Cl)cc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 1875328427 QXVRJDFJTFLRQU-UHFFFAOYSA-N 501.741 4.812 0 50 KJAA Clc1ccc(-c2cn3nc(N4CCN(CCCc5nc(-c6cccs6)no5)CC4)sc3n2)cc1 1875352954 HAQAQUHWMVLNTB-UHFFFAOYSA-N 512.064 4.978 0 50 KJAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(C)cc2)c1 1176138 GIJAZICEVAMNHA-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1 6718478 ASSJTMUEFHUKMJ-UHFFFAOYSA-N 553.147 4.684 0 50 KJAA in-vitro COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2cc(Cl)ccc2OC)cc1OC 14166096 DOFSMQZQGFDANL-UHFFFAOYSA-N 504.992 4.508 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3ccc(NC(C)=O)cc3)cnc2n1Cc1ccccc1 102386823 DLOBRRVYQHEEKR-VWLOTQADSA-N 541.608 4.559 0 50 KJAA O=C(NCCCN1CCCCC1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)NCCCN2CCCCC2)[C@H]1c1ccccc1 247351683 CJOGTTSRUOLUTO-TVLXLKRTSA-N 544.784 4.784 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(O)c(OC)c1 888089606 RKGDTPBUBRVVGL-FZNVANLSSA-N 569.994 4.923 0 50 KJAA COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(O)c(-c3ccc(OC)c(OC)c3)c(=O)oc12 1848443113 VVOZKYRZQQCBFW-NRFANRHFSA-N 583.593 4.845 0 50 KJAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NC[C@@H](c2cc(OC)c(OC)c(OC)c2)N(C)C)OCO4)cc1 1857526495 JOQPSRCZKMZQIQ-QHCPKHFHSA-N 562.619 4.825 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc4ccccc4n3)[C@@H]2c2ccccc2)cc1 1430226 IIHVPQOIONDKNS-MHZLTWQESA-N 503.649 4.867 0 50 KJAA CCc1c(C)sc(NC(=S)NNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1C(=O)OC 2852639 ZFNPYGQPYXXUQK-UHFFFAOYSA-N 516.881 4.546 0 50 KJAA COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1 4556572 XQFLSGUZSODAOB-MJSOWUPRSA-N 739.782 4.804 0 50 KJAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2c(F)cccc2F)CN1Cc1cccc(Cl)c1 20211626 QWMOZXYJMUEOEV-LVXARBLLSA-N 501.980 4.849 0 50 KJAA COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc(OC)c1OC 22017526 UBARRXXIBVZBJQ-BWKNWUBXSA-N 505.640 4.970 0 50 KJAA CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 34026476 MOTJMGVDPWRKOC-UIUQJESISA-N 510.631 4.694 0 50 KJAA in-vitro Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2=O)cc1 226828169 WVIQMLLJZZBOCT-HZFUHODCSA-N 540.597 4.814 0 50 KJAA O=C(Nc1cccc(C(=O)NC[C@H]2CCCN(c3nccn4cnnc34)C2)c1)Nc1ccc(Cl)c(Cl)c1 1875351381 UCNZISGJZWWGCB-MRXNPFEDSA-N 539.427 4.722 0 50 KJAA CCc1nc2cc(F)ccc2cc1C(=O)N(CCc1cncs1)[C@@H](C(=O)NC1CC1)c1c(Cl)n[nH]c1C 2325823240 LGNIZLZVFKASJW-HSZRJFAPSA-N 541.052 4.783 0 50 KJAA CCn1cc(C(=O)N[C@@H](c2cccc(S(C)(=O)=O)c2)c2ccc(C)cc2C)c(=O)c2cc(Cl)c(N3CCN(C)CC3)cc21 2325833670 PUEYIWHEFLYRSP-HKBQPEDESA-N 621.203 4.966 0 50 KJAA Cc1cc2ncn(Cc3cn(Cc4ccc(C(=O)N[C@@H]5CCN(c6ccc(Br)c(C)c6)C5=O)cc4)nn3)c2cc1C 2325835283 IMUIHEMQYVXSCH-HHHXNRCGSA-N 612.532 4.947 0 50 KJAA CCCC(=O)c1cn(CC(=O)N2CC(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(c(C)o3)C(=O)N[C@H](C)C2)c2ccccc12 2356138836 QWKNDEWCIKFIPD-TUJMVGRMSA-N 703.866 4.978 0 50 KJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccccc1I 995836 YNJGYYYEPYOQHH-UHFFFAOYSA-N 513.364 4.665 0 50 KJAA COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1207172 BHIAXLULQRLONY-UHFFFAOYSA-N 508.518 4.865 0 50 KJAA CC(C)(C)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br 2505888 QQWIRUZBGPQNCB-UHFFFAOYSA-N 520.436 4.955 0 50 KJAA Cc1cc(=O)oc2cc(NC(=O)[C@H](CCC(=O)O)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12 2511787 AMGSEJHFHIETMV-VWLOTQADSA-N 526.545 4.812 0 50 KJAA in-vitro COCCOCCOCCOCCOCCOCCOCCCCCCCCCCCSC(C)=O 71773518 ZZUZZUPDJVKGND-UHFFFAOYSA-N 524.761 4.523 0 50 KJAA COc1ccc(CCN(C(=O)c2cccc(F)c2)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC 101646634 KDVJLFLDXIAHSB-QFIPXVFZSA-N 555.400 4.622 0 50 KJAA CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@@H](C(=O)O)COC1(C)C 101683629 SCQJDNYUMSKATK-CLJLJLNGSA-N 595.693 4.637 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3cccc4ccccc34)C[C@@H]2c2ccccc2)C(=O)N1c1ccccc1 169300061 QBICSAQNFIREBY-CMYDWJSCSA-N 528.572 4.511 0 50 KJAA COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)Nc4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1 248121564 FFCRDQXEULCJCN-ZYQDXHPFSA-N 533.506 4.868 0 50 KJAA COc1ccc2[nH]cc(CCNC(=O)[C@@H](C)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2c1 252552856 VBAWGYYYTMDPOT-WHLCRQNOSA-N 628.726 4.512 0 50 KJAA COc1cc(Cc2noc(-c3cc(N4CCNC4=O)ccc3F)n2)cc(Br)c1OCC(F)(F)F 1875333370 QDIGZRWKIWNCQV-UHFFFAOYSA-N 545.287 4.708 0 50 KJAA CC(C)c1ncc(CN(C)c2nnc(CC(C)(C)C)n2CCc2ccc(OCC(F)(F)F)nc2)cn1 2325842672 FDCRYVLXZSJNPQ-UHFFFAOYSA-N 505.589 4.995 0 50 KJAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccc(SC)cc3)C2)nn1 105429863 UJJTVNNKCWPZNY-SQHAQQRYSA-N 541.677 4.508 0 50 KJAA C[C@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@@H](C)N1 199407645 GLYMPHUVMRFTFV-QLFBSQMISA-N 561.445 4.719 0 50 KJAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccc(C(N)=O)cc3)c(=O)cc1[C@H](NC(C)=O)CC2 252518121 ABFHUHONCMUQNY-AREMUKBSSA-N 616.715 4.573 0 50 KJAA CCOC(=O)N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)CC1 1857525549 GXOSOLHKVMYJQT-SPDLNWCWSA-N 532.766 4.694 0 50 KJAA COc1cc(C(=O)N2CCN([C@@](C)(CO)c3ccc(Br)cc3)CC2)ccc1OCC(=O)Nc1ccc(Br)cc1 2325847214 BVOQOYIQWDRKQD-LJAQVGFWSA-N 661.391 4.903 0 50 KJAA COC(=O)c1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCCC2 2108605 WHYPKNMYCQXXIP-UHFFFAOYSA-N 547.500 4.938 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)cc3Cl)n2CC(C)C)sc(C)c1C 2752102 FOGQAPHELBKRGD-UHFFFAOYSA-N 511.073 4.574 0 50 KJAA COc1ccc(CCNC(=O)COc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1OC 4291133 BLPXCQJLMFXBLB-UHFFFAOYSA-N 502.489 4.713 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3cccc(Cl)c3)c2=O)=N1 16700597 NRIKZOCIFMIOKG-YJADQXIJSA-N 507.036 4.694 0 50 KJAA O=C(c1cccc(Cl)c1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 20780316 XIWLROAGPPXJTI-UHFFFAOYSA-N 505.062 4.736 0 50 KJAA O=C(c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 33354949 PEJYZEIQQHOZSR-UHFFFAOYSA-N 553.585 4.870 0 50 KJAA COC(=O)c1ccc(N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 100666749 FZOFBDFHQNZSJB-MRXNPFEDSA-N 527.573 4.616 0 50 KJAA c1ccc([Si](C[Si](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169817614 PUKWUSBTJLTDCF-UHFFFAOYSA-N 532.835 4.866 0 50 KJAA CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O 197027425 LTAVTXCDXZSJBC-WYMDQGHQSA-N 531.630 4.829 0 50 KJAA in-vitro CC[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 252311070 SBGUJUZVKRHORC-KCMDQZHASA-N 550.442 4.932 0 50 KJAA COc1ccc(CCNC(=O)[C@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC 252537137 KKIIFBJNQDMZFE-OOOSNSGVSA-N 647.769 4.676 0 50 KJAA CC[C@H](C)[C@H](NC(=O)Cc1c(-c2ccc(OC)cc2)oc2c1C(=O)[C@@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)[C@H](C)C2)C(N)=O 1848443273 CJVATXFHMBCTQP-CFHGRAPKSA-N 639.101 4.574 0 50 KJAA CN(Cc1cc(Cl)ccn1)c1nnc(Cc2cccnc2)n1CCc1ccc(OCC(F)(F)F)nc1 2325843038 RCKUTFDWAUTMIB-UHFFFAOYSA-N 517.943 4.528 0 50 KJAA Cc1ccc(C)c(N(CC(=O)Nc2ccccc2NS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1 866595 MJGPSCPGSFOPMC-UHFFFAOYSA-N 549.674 4.938 0 50 KJAA CCc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 1219338 YTVJCPACNSNKTN-UHFFFAOYSA-N 501.446 4.884 0 50 KJAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 3051717 KIKDVBOFKCTBTN-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA C[C@H]1CN(C(=O)c2c[nH]nc2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CCc2cc(Br)c(O)cc21 1875350936 FZZLTKFJBFKNRJ-DOTOQJQBSA-N 533.467 4.794 0 50 KJAA COc1cccc([C@H]2[C@H](c3ccccc3)CCN2C(=O)C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 2325834759 UDGFGBZLSAPPNB-CONSDPRKSA-N 603.785 4.828 0 50 KJAA Cc1sc(=O)n(CC(=O)N2CCC[C@@](O)(c3cn(-c4ccc(Br)c(Cl)c4)nn3)CC2)c1-c1ccccc1 2325836471 NQBMCRCJBWGDAV-SANMLTNESA-N 602.942 4.782 0 50 KJAA C[C@H]1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2OC(F)F)C[C@@H](C)N1Cc1cn([C@@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836573 PQMKLGKKJJOXAW-LRMUXRFUSA-N 643.533 4.845 0 50 KJAA Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)c1ccc(Br)cc1 2867073 NAUWCNAPFYMNAZ-UHFFFAOYSA-N 513.339 4.753 0 50 KJAA COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Br)cc2)ccc1OC(C)=O 2963429 VURQFNFQJVKPDW-STZFKDTASA-N 509.356 4.793 0 50 KJAA COc1cc(CN(C(=O)CN2C[C@H](c3ccccc3)CC2=O)C2CC2)ccc1OCc1ccc(F)cc1 11881744 UMILLKZJRLEKSS-XMMPIXPASA-N 502.586 4.920 0 50 KJAA COc1ccccc1C(=O)Nc1nc(-c2ccc(Cl)cc2O)cc(-c2cccc(C(=O)NCCN)c2)c1C#N 148888420 NAUFDTCDRQNJBE-UHFFFAOYSA-N 541.995 4.596 0 50 KJAA CC[C@H](C)C(=O)N1c2cc(C)ccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 150423952 LCJWBNQCTFKZOY-HNNXBMFYSA-N 647.793 4.958 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCc3ccc(F)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088395 VUBJJFAPMPDZDJ-SANMLTNESA-N 591.680 4.553 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2cn([C@H]3CC[C@@H](N)CC3)nn2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817479 MYQBPJCPRXQRKG-PUHABZHSSA-N 760.991 4.607 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)NCc2nc(Br)n[nH]2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848442778 JACYGDFQHXWDIP-OSXTUODASA-N 685.915 4.754 0 50 KJAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857705333 CLSUJFWUBWNVTR-XMMPIXPASA-N 504.606 4.763 0 50 KJAA Cc1cc(NC(=O)N=c2cc(-c3ccc(Br)s3)[nH][nH]2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 1875352627 NTPHMDYGHPQROT-UHFFFAOYSA-N 574.482 4.931 0 50 KJAA COc1ccccc1[C@H](CCNC(=O)[C@H]1Cc2cc(NC(C)=O)ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@H]12)c1ccco1 2084292158 JWGZQAOWWBKGIV-NCDPDWTBSA-N 606.723 4.911 0 50 KJAA Cc1c(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Cl)cnn1C 672175 DYIZBIVMHIZBFT-UHFFFAOYSA-N 527.732 4.803 0 50 KJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2I)C(Cl)(Cl)Cl)cc1OC 836975 FSPUFPUFKQSRCO-INIZCTEOSA-N 588.682 4.721 0 50 KJAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2)n2c(s/c(=C/c3c[nH]nc3-c3ccccc3)c2=O)=N1 8441814 GDHHGKHXNYOION-GKKFRVOYSA-N 531.641 4.572 0 50 KJAA CC(C)(CO)NC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCN(c2ccccn2)CC1 11839291 JIIXNEQBHLLHLU-UHFFFAOYSA-N 530.694 4.551 0 50 KJAA CCOC(=O)N[C@@H](C(=O)c1ccc(C)cc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 1857800884 ZRJJBBIJOXOYOY-ATIYNZHBSA-N 545.057 4.853 0 50 KJAA Cn1cc(NC(=O)c2ccc(COc3ccccc3Br)o2)c(C(=O)NCc2ccccc2)n1 2802869 KWSXOUOOERAOCL-UHFFFAOYSA-N 509.360 4.537 0 50 KJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137712764 LRBKOSZXIYIYBS-OYUWMTPXSA-N 502.567 4.934 0 50 KJAA COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)ncnc32)cc1 2050025166 XPJSXMKEJXKYIO-UHFFFAOYSA-N 543.624 4.746 0 50 KJAA Cc1cc(C)cc(N2CC[C@H](C(=O)N3CCC(C(=O)NCc4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)CC3)C2=O)c1 2325846635 LRPGDRRDPKTZSA-OAQYLSRUSA-N 603.938 4.752 0 50 KJAA C=COCCCCOC(=O)c1ccc(C(=O)OCCCCOC=C)c(C(=O)OCCCCOC=C)c1 25759436 XOTMHFNWERTCLG-UHFFFAOYSA-N 504.576 4.978 0 50 KJAA CO[C@]1(C)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1 256000867 SCDVHQXHQOSKCS-PTLNFTKOSA-N 506.595 4.834 0 50 KJAA in-vitro COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 409414255 JOLWXMTTWQXHCN-QFUVHFAKSA-N 533.713 4.735 0 50 KJAA biogenic COc1ccc(CN(c2ncc(F)s2)S(=O)(=O)c2cnc(Cl)c(Br)c2)c(OC)c1 1384883102 ZUZFZKPZYKILSM-UHFFFAOYSA-N 522.805 4.506 0 50 KJAA COC(=O)C1(c2ccc(Br)cc2)CCN(C(=O)[C@H](NS(=O)(=O)c2cccc(Cl)c2)c2ccccc2)CC1 2325833658 PJZZQFYXMJRHCG-XMMPIXPASA-N 605.938 4.856 0 50 KJAA CCOC[C@@H](C(=O)N1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1)n1cc(-c2cccc(Cl)c2Cl)nn1 2325836923 ZCIRIWHUGDCSDU-VWLOTQADSA-N 608.592 4.905 0 50 KJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H]1CN(Cc2ccccc2)C2(CCOCC2)C1 2325850469 ZWSXGIXLXZZMAT-DEOSSOPVSA-N 520.033 4.933 0 50 KJAA COc1cc(Cl)ccc1[C@@H](C(=O)NCC1CC1)N(Cc1cccc(OCC(C)C)c1)C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1 2325850870 KIEYADVIIMDVQM-NDEPHWFRSA-N 653.201 4.905 0 50 KJAA COc1ccc2[nH]c(C)c(CCNC(=O)c3cc4nc(-c5ccc6c(c5)OCO6)cc(C(F)(F)F)n4n3)c2c1 1083560 YMLZTIJMLDKJMK-UHFFFAOYSA-N 537.498 4.915 0 50 KJAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1 1146807 MUEWJNKBBSVEAB-UHFFFAOYSA-N 517.607 4.737 0 50 KJAA CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 1751754 GSNXHOGGVFKKQF-HXUWFJFHSA-N 527.595 4.783 0 50 KJAA CCOc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)nnc2-c2cc(C)nn2C)cc1 2758643 LPMGAEXIOFGZPK-UHFFFAOYSA-N 566.709 4.833 0 50 KJAA CCOC(=O)N1CCc2c(sc(NC(=O)CNCc3ccco3)c2C(=O)Nc2ccc(Br)cc2)C1 4483857 FYAAMNWBQBBBEH-UHFFFAOYSA-N 561.458 4.599 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(C2CCC2)n1 888089677 WHZHWJXELWSJIY-AXNJZRPJSA-N 618.735 4.714 0 50 KJAA C[C@H](NC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)n[nH]2)o1)c1cccs1 1875352250 YPTPSDFURXMNPO-LBPRGKRZSA-N 515.393 4.701 0 50 KJAA O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CCCN(C(=O)C[C@H](NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2Cl)C1 2325834900 XRCBYHMEFAEPTQ-GIMAVKCBSA-N 616.995 4.715 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1(C)C 2325843740 OHHBBLQGXOEVRF-UHFFFAOYSA-N 608.164 4.988 0 50 KJAA C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O)c1ccccc1 1145845 BFYHJYWCNGSVLK-HXUWFJFHSA-N 501.608 4.736 0 50 KJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccc(Cl)cc1 23361461 LGQZZBMNIHBMFV-UPVQGACJSA-N 502.968 4.803 0 50 KJAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCc2ccccc2C1)N1CCN(c2ccc(F)cc2)CC1 101952017 XXUKLBVXGSYKPC-UHFFFAOYSA-N 537.639 4.569 0 50 KJAA CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3C(=O)O)ccc21 1875351188 NQGVRHVGOYNNJR-UHFFFAOYSA-N 500.960 4.930 0 50 KJAA CN1C(=O)C[C@@H](C(=O)N2CCN(C(C)(C)c3cn(-c4ccc(Br)cc4Cl)nn3)CC2)[C@@H]1c1cccc(Cl)c1 2325831571 KDZOJHLZQNBNDR-NLFFAJNJSA-N 620.379 4.936 0 50 KJAA COC(=O)[C@@H]1C[C@@H](n2cc(-c3cc(Cl)ccc3OC)nn2)CN1C(=O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O 2325831925 UFHYTZAGYMMGCV-GYCJOSAFSA-N 600.434 4.678 0 50 KJAA COc1ccc2[nH]c(C(=O)N3CC(=O)N[C@H](CC(C)C)c4nc(co4)C(=O)N[C@@H](C)c4nc(c(C)o4)C(=O)N[C@@H](c4ccccc4)C3)cc2c1 2356134128 ZQKGOOSSBGQCFK-TUDQOENJSA-N 681.750 4.782 0 50 KJAA Cc1cc(C(F)(F)F)n2nc(C(=O)N3CC(=O)N[C@H](Cc4ccccc4)c4nc(cs4)C(=O)N[C@H](C)c4nc(co4)C(=O)N[C@H](CC(C)C)C3)cc2n1 2356160463 SYKRXEVLYBLPOX-YMPZKCBVSA-N 751.792 4.693 0 50 KJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc1OC 836971 DSPXBUSSJLUELB-MRXNPFEDSA-N 588.682 4.721 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1Cl 6488919 VQCAHWBGHVMFMC-CYEGBWLXSA-N 507.826 4.759 0 50 KJAA CSc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3cccs3)c(N3CCOCC3)nc2c1 20778357 ZLHJERDQDRIGSX-UHFFFAOYSA-N 524.712 4.510 0 50 KJAA COc1cc(OC)c(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc1Br 22077911 SOLXHUQULWWQRY-DEOSSOPVSA-N 508.420 4.972 0 50 KJAA Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl 43206813 KXDZWUPUSDCGDD-UHFFFAOYSA-N 578.852 4.536 0 50 KJAA C/C(Cl)=C\CON1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O 216189683 HDLFOSIMULSIKY-UIUDSTCTSA-N 542.457 4.521 0 50 KJAA O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(OC(=O)c2ccccc2)cc1 245380997 ZYMHYIQZCXBGGN-DSJQIVRYSA-N 519.553 4.725 0 50 KJAA Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]4NC(=O)c5ccc(O)cc54)cc32)c1 1775937462 JYEQLXOWWLNVDX-PMERELPUSA-N 516.605 4.733 0 50 KJAA COC(=O)C1(Nc2nc(OC)nc(N3CCC[C@@H]3c3cc(C)cc(Br)c3)n2)CCCCC1 1875346675 KVQJHTYHSPMDOO-GOSISDBHSA-N 504.429 4.580 0 50 KJAA Cc1ccc(N2N=C(C(=O)N3CCOC[C@@H]3c3cn([C@H](C)c4ccc(F)c(Br)c4)nn3)CCC2=O)cc1Cl 2325831198 ASRAWIBTECKHNT-VOIUYBSRSA-N 603.880 4.834 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCCN(Cc3cn([C@@H](C)c4ccc(F)cc4Cl)nn3)CC2)c(C)c1C 2325848691 OALKIZCYNFQKFY-DEOSSOPVSA-N 619.207 4.625 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccccc1 1206081 DRPVLLMQWLWZNZ-UHFFFAOYSA-N 536.391 4.524 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4)c3)c(=O)n2[C@H]1c1ccc(C)cc1 2918416 ANLWMGAEGSINHW-OXWVMCNISA-N 524.642 4.686 0 50 KJAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3053088 IMNRBOABIVLKNA-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA CN(Cc1cccc(OCC[C@H]2CCCCN2C(=O)CCC(=O)N(C)C)c1)Cc1cccc2cccnc12 12194335 JSKOMZUBQUNLBV-HHHXNRCGSA-N 516.686 4.885 0 50 KJAA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(OC)c(OC)cc4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 229999723 UNGVCUZYNZMLNZ-UPRLRBBYSA-N 532.593 4.942 0 50 KJAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(OCc2ccccc2)cc1 239128716 KQXIQWNCTISJHB-ZESUAPPGSA-N 561.634 4.656 0 50 KJAA O=C(Nc1ccc(Br)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239235456 WAEUDQRNCXAMJE-HWSANJIQSA-N 525.830 4.705 0 50 KJAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(C(=O)C[C@H]3NC(=O)c4ccccc43)CC1)Oc1ccc(cc1)OCCNC2=O 1857697508 WVHKJOAKJDTBDQ-JGCGQSQUSA-N 708.743 4.680 0 50 KJAA Cc1c(Br)sc(C(=O)N[C@@H]2CC[C@H]3CN(C(=O)c4sc5nccn5c4C)C[C@@H]3C2)c1C 2325876495 XQBXZZPJIXWTNZ-HRCADAONSA-N 521.506 4.816 0 50 KJAA CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4cccc5c(C)c(C)[nH]c45)C3)cc2)CC1 14969764 AWDBWBHBJCSLJM-VWLOTQADSA-N 532.685 4.990 0 50 KJAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 101129628 HZMBSDRTASCDCK-QWYUUOJISA-N 600.693 4.535 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cccc(OC)c3OC)cnc2n1C[C@@H]1CCCO1 102220477 WCQFFCYNOOLOJE-QFIPXVFZSA-N 544.608 4.884 0 50 KJAA O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 102701839 MKKGVUGNQRTHOH-UHFFFAOYSA-N 574.669 4.650 0 50 KJAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1 227070497 IQKRQHMQRDFVAH-ZGIBFIJWSA-N 550.567 4.974 0 50 KJAA CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491815 RSPHIQBUGAPVJQ-PZLYMDODSA-N 547.733 4.967 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)c1ccccc1)CCCC(=O)N[C@H]2Cc1ccccc1 1772818748 XYMQPDLBYCEWFP-LSYYVWMOSA-N 642.782 4.633 0 50 KJAA COc1ccc([C@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1848442832 KYSHYCSTDGFDLF-FIPFOOKPSA-N 683.758 4.930 0 50 KJAA COC(=O)[C@@H](Cc1cc(Br)cc(Br)c1)NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 2325838608 UOZXTCCYXCJEHE-WAIKUNEKSA-N 636.362 4.866 0 50 KJAA O=C(Nc1cc(Br)ccc1CN1CCN(Cc2ccccc2)CC1)C(=O)N[C@H]1CCN(c2ccc(F)c(Cl)c2)C1 2325845601 LYSMNSYFGSDWDD-DEOSSOPVSA-N 628.974 4.893 0 50 KJAA CCOC(=O)C1=C(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)NC(=O)N[C@@H]1c1ccco1 138431442 OXKAZQBLUSXFSF-HSZRJFAPSA-N 562.673 4.551 0 50 KJAA Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)C3=O)cc1Cl 150391865 DPJPJHSIYOLWAU-KRWDZBQOSA-N 626.449 4.572 0 50 KJAA Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1 162276793 ANEBQUSWQAQFQB-UHFFFAOYSA-N 640.692 4.931 0 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Cc1onc(-c2ccccc2)c1C(=O)N1CCCCN(C(=O)[C@@H]2CCn3ncnc3C2)CCCOc2cccc(c2)-c2nccn2CC1 2356137394 MFLBCORBHDUSME-GDLZYMKVSA-N 648.768 4.901 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1 2059804 KXHWUIDRUPAKKU-CLNXTWJPSA-N 560.679 4.959 0 50 KJAA CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)nc1C 2751018 UUZLMNNZBWYUOF-UHFFFAOYSA-N 518.624 4.700 0 50 KJAA CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19899103 ZZKWVAIEAHEKSR-IZLXSDGUSA-N 527.621 4.890 0 50 KJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 253619504 VKXXPYARELKQOY-HYEWWFNUSA-N 506.680 4.679 0 50 KJAA COCc1nc(-c2cccc(NC(=O)[C@@H](CCSC)Nc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n[nH]1 409413281 IKYAQZWDAFKFEZ-IXCJQBJRSA-N 702.834 4.967 0 50 KJAA O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CCN([C@H]2CCCN(c3ccccc3)C2=O)CC1 2325837523 OQXWYDMVYYBCAG-VWLOTQADSA-N 605.519 4.887 0 50 KJAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](NC(=O)Cc3ccc(Br)cc3)c3ccccc3)CC2)c1C 2325846340 DWJMSZRTMUPUPH-MUUNZHRXSA-N 612.590 4.616 0 50 KJAA CCCOc1cc([C@H](C(=O)NCc2ccc(F)cc2)N(CCNC(=O)c2ccc(C)c(F)c2)C(=O)[C@@H]2C[C@H](F)CN2C)ccc1OC 2325851355 XLGAIEIHECNIRA-MHMRIHGRSA-N 654.730 4.729 0 50 KJAA CN1CCO[C@H](CNC(=O)c2cc(/C=C/c3ccc(Br)cc3)nc3ccc(Br)cc23)C1 2325855624 IJEBDIZUOZJHBN-BTZGUFSASA-N 545.275 4.991 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3nc(C(C)C)n[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 252540590 POWRHBROCXZBRM-VWNXMTODSA-N 606.724 4.570 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1c2c(nn1C)CSC2 263586632 WGVOXESMQNZCAV-GVQLWFBZSA-N 635.787 4.809 0 50 KJAA biogenic CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C[C@@H](C)c2ccccc2)o1 1875255156 PUVJEYCGPUEKRM-LJQANCHMSA-N 544.699 4.720 0 50 KJAA O=C(OC[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 1875352671 PAXGYDNLONGKFN-MZNJEOGPSA-N 535.394 4.601 0 50 KJAA O=C(c1cc2c(Br)c(F)ccc2[nH]1)N1CC(c2ocnc2Cn2cc(Cn3cnc(-c4ccccc4)c3)nn2)C1 2325835336 JIECBRQBMVNKSP-UHFFFAOYSA-N 601.440 4.849 0 50 KJAA O=C(N[C@H]1CCN(Cc2cn(-c3ccc(Br)cc3F)nn2)C1)c1cnc2c(cnn2Cc2ccccc2Cl)c1 2325836751 UIBDWBLYBGLYLH-NRFANRHFSA-N 609.891 4.620 0 50 KJAA CCCc1sc(C(=O)N[C@@]2(C(=O)O)CCc3cc(Br)ccc3C2)cc1Br 2325877746 ZDNNUJBXZFHWKC-IBGZPJMESA-N 501.240 4.968 0 50 KJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(Br)c2)C(Cl)(Cl)Cl)cc1OC 836968 BOLGJSQHMZTMLU-MRXNPFEDSA-N 541.682 4.879 0 50 KJAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(I)cc2)C(Cl)(Cl)Cl)cc1 3051640 OCPWBIDHBSBFIM-INIZCTEOSA-N 585.682 4.662 0 50 KJAA COc1ccc([C@H](c2c(O)nc(O)n(-c3ccc(Cl)cc3)c2=O)c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)cc1CN1CCCCC1 150437679 KTLARTXYUSBLTL-UHFFFAOYSA-N 692.556 4.670 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1Br 227071813 UJUIGLRGHINTOY-XUJYPJAKSA-N 587.426 4.627 0 50 KJAA CO[C@H]1C[C@@H](O[C@@H]2C/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O[C@H]5C[C@@H](C/C=C\2C)O[C@]2(C=C[C@H](C)[C@H](C(C)C)O2)C5)[C@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](NC(C)=O)[C@H](C)O1 242648935 RKWCFUJZVDFNJI-VYXJYXRSSA-N 886.089 4.885 0 50 KJAA COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 243957183 CHFZDZFEGRNZCK-BKMJKUGQSA-N 521.411 4.746 0 50 KJAA COc1cc([C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471525 UUGBMEKSILGJNT-KRWDZBQOSA-N 523.460 4.739 0 50 KJAA COCCn1c(=O)nc(O)c2ccc(-c3c(O)c(C)c(O)c4c3OC3=Cc5c(c(C)nn5-c5ccc(OC(F)(F)F)cc5)C(=O)[C@@]34C)nc21 1848443421 QISFDMWSQOZUPQ-YTTGMZPUSA-N 677.592 4.810 0 50 KJAA Cc1ccc2c(C(=O)N3CC(F)(c4cn(C[C@@H](O)c5cccc(Br)c5)nn4)C3)cc(-c3cnn(C)c3)nc2c1C 2325831863 RYHIWEGKTQIGKV-RUZDIDTESA-N 604.484 4.661 0 50 KJAA CCCC(=O)CC[C@H](C)[C@@H]1OC(=O)CC=C(C)[C@H](O)C=C(C)C=C[C@H]2C(=O)[C@@H](C=C[C@H](O)C[C@@H](O)[C@@H]1C)C(O)=C2C 2332924331 QKLXRUXMYTWQRL-YFIBFZMESA-N 572.739 4.848 0 50 KJAA Cn1c(CNC(=O)c2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 1129022 RCAQSOUMJPQBBJ-UHFFFAOYSA-N 529.247 4.545 0 50 KJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3cccc(F)c3F)cc12 14534919 KYYSTPZBYQHSLA-YJBOKZPZSA-N 500.546 4.877 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c([C@H]2COc3ccccc3O2)n1 888089703 ZYVFTVFIZKEGCD-TXGALRDESA-N 698.777 4.959 0 50 KJAA CC(=O)N[C@@H](CC(=O)N1CCC[C@@H](OCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)C1)c1ccc(C)cc1 1875347052 PTWADFKMEJORAI-BVAGGSTKSA-N 544.483 4.717 0 50 KJAA NC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1 2263027 MHQQJPTVZURYBV-UHFFFAOYSA-N 525.055 4.809 0 50 KJAA O=C(N[C@@H](Cc1cccc(I)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2382673 SSKOJXLIQFVOGC-QFIPXVFZSA-N 513.331 4.826 0 50 KJAA biogenic,in-vitro Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCCO4)c2)OCCN(C(=O)c2cnn4cccnc24)C3)s1 14987840 YJHOGFVQTXNGQZ-NRFANRHFSA-N 504.612 4.749 0 50 KJAA CCCOc1ccc(-c2cc(C(=O)Nc3cnn(C)c3C(N)=O)c3cc(Br)ccc3n2)cc1 18196176 VZDCHIMUQPIZFD-UHFFFAOYSA-N 508.376 4.538 0 50 KJAA O=C(c1ccco1)N1CCN([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 19939628 PGBMMNZHOGVERQ-UIOOFZCWSA-N 522.026 4.619 0 50 KJAA COc1ccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)[C@@H](c3ccco3)C2)cc1 98045395 XNPFPWKRPPRFMC-RUZDIDTESA-N 550.662 4.788 0 50 KJAA O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1 101357518 AYUKBZSHVPTERM-NSOVKSMOSA-N 607.729 4.881 0 50 KJAA COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 245310716 KDRKSHRNDJYHBD-NGSHPTGOSA-N 517.944 4.642 0 50 KJAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12 263586122 QLOCFXZCPKMSKW-OQQAHCFDSA-N 618.775 4.728 0 50 KJAA biogenic COC(=O)[C@@H](NC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(C)C 1857525668 TVLARSIRFSSNNO-CHGPHOOXSA-N 505.740 4.707 0 50 KJAA COC(=O)[C@@H]1C[C@H](n2cc(-c3cccc(Cl)c3Cl)nn2)CN1C(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1C 2325836037 AOHAJKKQTGGAFS-BVZFJXPGSA-N 604.450 4.990 0 50 KJAA Cc1cc(Br)ccc1-n1cc(CC2CCN(C(=O)CCNC(=O)c3cc(F)ccc3Br)CC2)nn1 2325836223 GYXQLTUBUNPXEM-UHFFFAOYSA-N 607.322 4.841 0 50 KJAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)cc1OC 836972 DSPXBUSSJLUELB-INIZCTEOSA-N 588.682 4.721 0 50 KJAA COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc(Br)c1O 2865738 YZDGOEKWGALJGN-FQEVSTJZSA-N 502.361 4.630 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3)c(=O)n2[C@H]1c1ccc(C)cc1 2917279 XCGOBRKJOPCWPB-OXWVMCNISA-N 524.642 4.686 0 50 KJAA CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)n1 8868272 OVFGWLUVBNSCFD-UHFFFAOYSA-N 517.076 4.748 0 50 KJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCc3cccc(OC)c3OC)cc12 101994912 FPFJGBRESOTOCA-UHFFFAOYSA-N 546.624 4.670 0 50 KJAA C[C@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3C[C@@H](C)N[C@H](C)C3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl 207837464 GLYMPHUVMRFTFV-KFWWJZLASA-N 561.445 4.719 0 50 KJAA CC1=NN(c2ccccc2)C(=O)C1(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O 215995978 SFQAQCHENSXLFJ-UHFFFAOYSA-N 518.577 4.795 0 50 KJAA in-vitro CCOC(=O)c1sc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2=O)c(C(=O)OC)c1C 227063950 ASKBTZIWPQXAHJ-GMQQYTKMSA-N 676.725 4.839 0 50 KJAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 239159628 MMYIYGIKDRXFMK-LBVBXZDTSA-N 531.608 4.744 0 50 KJAA Cc1ccc(-c2cn(C[C@@H]3[C@H](C4CC4)CCN3C(=O)c3cc(=O)n(C)cc3Br)nn2)cc1C(=O)Nc1ccccc1 2325835821 VSEHDUNJTZZMAP-NEKDWFFYSA-N 615.532 4.908 0 50 KJAA Cc1ccccc1CN(c1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1)S(C)(=O)=O 1131951 JZPZDJUWHJBYCW-UHFFFAOYSA-N 512.075 4.885 0 50 KJAA CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(N)=O)c1C 2806205 NYAZFIPMDSLNMN-GFCCVEGCSA-N 538.573 4.927 0 50 KJAA CN(Cc1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1)Cc1ccc2ncccc2c1 20119147 VFBBEUDXQLQPMT-UHFFFAOYSA-N 500.668 4.765 0 50 KJAA Cc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C)cc4C(=O)O)C5=O)cc3C2=O)c(C(=O)O)c1 29060381 CVSOHAZJDIXYLL-UHFFFAOYSA-N 588.528 4.532 0 50 KJAA O=C([C@@H]1C[C@H](Sc2ncccn2)CN1Cc1c(F)cccc1Cl)N1CCN(C2C3CC4CC(C3)CC2C4)CC1 102141844 DWWQXDSPDSMOSA-NNPPXWSMSA-N 570.178 4.973 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)NCCc3ccco3)c(=O)cc1[C@H](NC(C)=O)CC2 253535980 ZZEPJVBOHSXQDY-XNMGPUDCSA-N 591.705 4.642 0 50 KJAA O=C(c1ccc(=O)n(-c2cccc(Br)c2)c1)N1CC[C@@H](C2CC2)[C@@H]1Cn1cc(COc2cc(F)cc(F)c2)nn1 2325844997 WLGLUUJOYRRCMX-SVBPBHIXSA-N 610.459 4.990 0 50 KJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)Nc1ccc2cn[nH]c2c1 1105466 LKEJPVTYVKHQNS-UHFFFAOYSA-N 506.389 4.699 0 50 KJAA O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O 3062408 JBEADAUILHVYHM-UHFFFAOYSA-N 506.967 4.856 0 50 KJAA aggregator COc1ccccc1-c1ccc(C(=O)NC[C@H]2C(=O)Nc3ccccc32)c(N2CCN(c3ccccc3F)CC2)n1 200563184 MDTLVWRCXVMADI-XMMPIXPASA-N 551.622 4.689 0 50 KJAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2cccs2)N2[C@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@H]4[C@H](c4cccs4)N32)cc1 239412321 SOEGIFSLPAGFKR-ACWZPJHASA-N 594.718 4.871 0 50 KJAA CCOC(=O)c1sc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)c(C(=O)OC)c1C 245245161 ASKBTZIWPQXAHJ-KWXIBIRDSA-N 676.725 4.839 0 50 KJAA COC(=O)[C@@H](CC(C)C)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O 1772820249 IYKHWMJVYVKPCL-VGOYPYRYSA-N 513.675 4.843 0 50 KJAA COCCN1C(=O)C[C@H](C(=O)N2Cc3cc(Br)ccc3[C@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 1875346613 JAZMZSTUXMZHQI-OTURYTIQSA-N 523.830 4.924 0 50 KJAA CN(Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1)S(=O)(=O)c1ccc2nc(O)nc(O)c2c1 1875351008 IEEFDEGXCZQYSJ-UHFFFAOYSA-N 506.367 4.961 0 50 KJAA Cc1c(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 1168225 KOTBNODXSNIUFM-LJQANCHMSA-N 547.295 4.551 0 50 KJAA CN(C)c1nc(Nc2ccc(OC(F)(F)F)cc2)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 8925974 LLBQHPHJUKTQIA-UHFFFAOYSA-N 517.600 4.671 0 50 KJAA O=C1[C@@H]2[C@H](c3ccc4ccccc4n3)N3CCC[C@]3(C(=O)OCc3ccccc3)[C@@H]2C(=O)N1c1ccccc1 245256973 VDIVWQCPHRJJKY-BQUCCUTGSA-N 517.585 4.673 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)[C@H]1CC(=O)N(c3cccc(Cl)c3)C1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857702634 FFLVLOVZKINPBO-QHCPKHFHSA-N 615.130 4.744 0 50 KJAA CCC[C@@H](C)N(C)C(=O)c1ccc(Cn2cc(COc3cc(Br)ccc3C(=O)O)nn2)cc1 1875326849 OZPGHMZSWWTGDP-MRXNPFEDSA-N 515.408 4.627 0 50 KJAA O=C(N1CCO[C@@H](Cn2cc(COCc3ccccc3)nn2)C1)C1(c2ccc(Cl)cc2)CCCCC1 1875347494 VZFKXAVCLCBFEF-AREMUKBSSA-N 509.050 4.778 0 50 KJAA C[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)C[C@@H](C)N1Cc1cn(CCN(C)Cc2cccc(F)c2)nn1 2325835666 RAOIIAPTUREUQT-KERYWQKISA-N 630.596 4.582 0 50 KJAA C[C@@H](c1ccc(F)c(Br)c1)n1cc([C@@H]2CCN(C(=O)[C@@]3(O)CC(=O)Nc4ccc(Br)cc43)[C@H](C)C2)nn1 2325836880 YBTGPGOFXOMEPQ-WAVWRLHQSA-N 635.332 4.876 0 50 KJAA CN1C(=O)NC2(CCC(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(Cc4ccccc4)c4ccc(Cl)cc4)c3)CC2)C1=O 2325838990 FQHBZDCZXSEVJR-UHFFFAOYSA-N 615.539 4.982 0 50 KJAA COC(=O)[C@]1(c2ccc(Br)cc2)CCN(C(=O)C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccc(Cl)cc2)C1 2325847785 QUQUIXHIKOOWRR-SSEXGKCCSA-N 624.919 4.864 0 50 KJAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(I)cc2)C(Cl)(Cl)Cl)c1 3053097 ITVQSIYBOXHTSP-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA CC(=O)N1CCN(c2nc3ccc(C)cc3cc2CN(CCC2=CCCCC2)C(=O)[C@@H]2CCCO2)CC1 12455435 IHOOOPOLWAZTSU-NDEPHWFRSA-N 504.675 4.610 0 50 KJAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)C1)N1CCN(c2ccccc2F)CC1 299778533 GMFBRIBLEUHZMZ-QFIPXVFZSA-N 561.057 4.841 0 50 KJAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)CCCC(=O)c3ccccc3)CC[C@@H]1OCc1cccc(c1)O2 952855897 NXTLGIGRWWVDHN-CDZUIXILSA-N 613.711 4.667 0 50 KJAA Cc1cc(C)cc(N(CCC(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2C)S(=O)(=O)c2ccc(Br)cc2)c1 2325833557 MIPLIXRTYNHVEX-MHZLTWQESA-N 602.526 4.799 0 50 KJAA CN(C(=O)C(=O)N[C@@H]1CCCN(c2cccnc2)C1=O)C(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1 2325833661 PNNZDUZBNGGAFF-RUZDIDTESA-N 628.365 4.531 0 50 KJAA CCc1cc([C@H](C(=O)NCc2ccccc2)N(C[C@@H]2[C@H]3CCC[C@H]32)C(=O)c2nccc3c2NCCC3)on1 2325838943 DDOOETDLOWSXAM-YIIHUHPWSA-N 513.642 4.536 0 50 KJAA Cn1cc(C(=O)N2CCC(Cc3cn([C@@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)CC2)c(-c2ccc(F)cc2F)n1 2325846662 MDBMPPWHZZAUIZ-AREMUKBSSA-N 624.490 4.792 0 50 KJAA Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Cc1csc(S[C@@H](C)C(N)=O)n1 2325852338 AHMYORPTZLBJFH-ZDUSSCGKSA-N 522.574 4.870 0 50 KJAA Cc1cc(I)ccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 1064646 OBQFWYNBEHXMGR-UHFFFAOYSA-N 547.629 4.965 0 50 KJAA Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)C(C)C)c1 1132450 KAQKFPYVCCWQRX-HXUWFJFHSA-N 501.450 4.988 0 50 KJAA COc1ccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)[C@H](c3ccco3)C2)cc1 98045394 XNPFPWKRPPRFMC-VWLOTQADSA-N 550.662 4.788 0 50 KJAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1 100839644 KLBGQQJVMKBCIK-OGRZUZBBSA-N 530.671 4.829 0 50 KJAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O 150652930 LXKFWDNLLKDWAS-PIZZNKLWSA-N 639.679 4.556 0 50 KJAA CCOC(=O)c1[nH]c2ccc(OC)cc2c1-c1nc(-c2ccc(O)c(OC)c2)c(-c2oc(C)cc(=O)c2O)[nH]1 1857526451 HQVHXUFVXVTTJO-UHFFFAOYSA-N 531.521 4.759 0 50 KJAA CN1CCN(Cc2ccccc2)[C@H](CNC(=O)C(=O)N[C@@H](Cc2c(F)cccc2Cl)c2ccccc2Br)C1 2325832368 FZDVXZQTZQOBEK-ZBLYBZFDSA-N 601.948 4.574 0 50 KJAA C[C@H](c1ccccc1Br)n1cc(-c2cnn3c2CN(C(=O)[C@@H](NC(=O)c2ccco2)c2ccccc2)CC3)nn1 2325832456 IEWPGUZWIFEGRK-WINIVTDRSA-N 600.477 4.620 0 50 KJAA O=Cc1ccc(OC(=O)C2CCC(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)CC2)cc1 1110305 NEUGSECSQNPZSK-YXVYPNOVSA-N 505.570 4.856 0 50 KJAA CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(Cl)c1C 2867008 VAAANZKAMXUATD-UHFFFAOYSA-N 522.856 4.683 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100839552 CECKXSMKEGIWRD-CRCYZHLCSA-N 593.057 4.646 0 50 KJAA COc1cc(Cl)ccc1C(=O)N1CCc2c(c(CNC(=O)c3ccc(Cl)c(Cl)c3)nn2C)C1 1875347258 SGSSMCZHCLMMTK-UHFFFAOYSA-N 507.805 4.517 0 50 KJAA CCOC(=O)c1c(NC(=O)CN2CC[C@@](C)(c3nc(-c4ncccn4)no3)C2)sc(Br)c1-c1ccccc1 1875350772 AAIOXARBEWCHMI-AREMUKBSSA-N 597.495 4.796 0 50 KJAA C[C@@H](NC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)n[nH]2)o1)c1cccs1 1875352249 YPTPSDFURXMNPO-GFCCVEGCSA-N 515.393 4.701 0 50 KJAA CC(C)(C)OC(=O)N1CC(C(=O)NCc2cc(Br)ccc2Br)(n2cc(-c3ccccc3F)nn2)C1 2325831768 PPOUQNUUSWRSQA-UHFFFAOYSA-N 609.294 4.872 0 50 KJAA COC(=O)C1(c2ccc(Br)cc2)CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(Cl)c2)c2ccccc2)CC1 2325833657 PJZZQFYXMJRHCG-DEOSSOPVSA-N 605.938 4.856 0 50 KJAA Cc1ccc(C(=O)N2C[C@H](C)N(Cc3cn([C@@H](C)c4c(F)cc(F)cc4F)nn3)[C@H](C)C2)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 2325848651 MRSBHRSIYYBULK-YRDOANTDSA-N 620.676 4.804 0 50 KJAA COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OC)c(C)c4)c(=O)n3n2)cc1 2508962 WBCUIBXYPTWAKF-XYGWBWBKSA-N 521.602 4.544 0 50 KJAA COc1cc(-c2ccc(NC(=O)CN3CCC(C)CC3)c(OC)c2)ccc1NC(=O)CN1CCC(C)CC1 8623046 IFTVHBUALUVCIO-UHFFFAOYSA-N 522.690 4.712 0 50 KJAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 16448726 PAZVHSMVVZXKCR-UHFFFAOYSA-N 516.813 4.618 0 50 KJAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO[P@@](=O)(O)OC[C@@H](O)CO 43898800 PAGKVQGBMADPCS-UGLSNKNVSA-N 501.601 4.735 0 50 KJAA in-vitro COc1ccc2c(c1)NC(=O)[C@H]2CC(=O)N1CCOc2c(cc(-c3cc(Cl)ccc3OC)cc2OC)C1 101939089 ATJVJYWSOHRBBW-QFIPXVFZSA-N 522.985 4.880 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(OCC(=O)O)cc1 888089268 RIYDMDFDDOOHGU-MLVCHAIYSA-N 598.004 4.672 0 50 KJAA CNc1nccc(CN([C@H]2CC[C@H](N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 1772768876 ZLDUVUWIYLENNC-HNKWHGCMSA-N 647.267 4.766 0 50 KJAA O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCC[C@@H]1c1ncc(-c2ccccc2Cl)[nH]1 1875351245 PEDRMHWPUODUND-XMMPIXPASA-N 513.063 4.641 0 50 KJAA C[C@@H]1CC[C@H](C(=O)N2CCO[C@H](Cc3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)C2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 2325846004 WYWGCVDPHATINR-XLPUBXCNSA-N 616.933 4.849 0 50 KJAA COc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1179077 UAMYRVQEYIGAHE-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA Cc1c(N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 1232303 RVSRNNWWDHEEHT-IBGZPJMESA-N 532.653 4.785 0 50 KJAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCNC(=O)OCc1ccccc1 4258502 FPLXBTKFDZPYMU-SANMLTNESA-N 554.441 4.556 0 50 KJAA O=C(CCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCCc1ccc(Cl)cc1 8593344 ZWOAZCAOMUHNPG-UHFFFAOYSA-N 528.411 4.797 0 50 KJAA CC1(C)[C@H]2CN(C[C@H](O)COc3ccc(OC[C@H](O)CN4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@@]3(C)CC[C@@]213 104919950 MOZWAVUNSVZKLI-NRWGUWPASA-N 552.800 4.682 0 50 KJAA CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491877 IDYBNOJYWRQMQM-AGVXVAJWSA-N 545.717 4.887 0 50 KJAA O=C(NCc1cc(=O)n2cc(Br)ccc2n1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302269 HYJGCJCVQHHVBA-RUZDIDTESA-N 579.326 4.962 0 50 KJAA O=C(c1c(Cn2cc(-c3cccc(NCc4ccncc4)c3)nn2)nn2c1CCC2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 2325830900 UENVAZRKEJSBCS-UHFFFAOYSA-N 651.735 4.795 0 50 KJAA C[C@H]1CN(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)C[C@@H](C)N1Cc1cn([C@@H](C)c2ccc(Br)cc2F)nn1 2325831793 QAHSVTOLBZRWCA-RCJVSEGWSA-N 676.591 4.831 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(COc4ccc(F)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1 2108843 BMPBANDWKJQNPC-PNZYDNNZSA-N 553.011 4.763 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccc(OC)cc45)cc3n2)cc1 13961280 MGUDDGSRVJKPSE-UHFFFAOYSA-N 509.488 4.886 0 50 KJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccccc4OS(=O)(=O)c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)c1 230009655 AYBMZNQKYRKQDE-UPRLRBBYSA-N 540.597 4.814 0 50 KJAA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc(-c2ccccc2)cc1 239235414 VXFFLTJFIBTXPK-XSAAJHIVSA-N 503.554 4.951 0 50 KJAA COc1ccc(N2C(=O)[C@H]3C4C(C(=O)Oc5ccc(Cl)cc5Cl)=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]42)cc1 244866596 VYTVGGOZMFJTFW-IEXPLEERSA-N 647.467 4.714 0 50 KJAA COc1ccc(CNC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1 252527750 DGFPMQGJNKIBAD-MXBOTTGLSA-N 603.716 4.625 0 50 KJAA Cc1c(C(=O)N(CC[C@H]2CCC(C)(C)CO2)[C@@H](C(=O)NC(C)C)c2cnnn2-c2ccccc2)ccc2cncn12 2325839183 LHPCCEFOGLSEPF-LEAFIULHSA-N 557.699 4.527 0 50 KJAA CC(=O)c1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)COC(C)(C)C5)cc1 1890923 GFGKPWNDLOHCKF-UHFFFAOYSA-N 559.673 4.880 0 50 KJAA COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1CN(C[C@H]1CCCO1)C(=O)c1cc(C)nn1C 11880819 ATIDYWDKBHUAHR-OAQYLSRUSA-N 530.625 4.791 0 50 KJAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)c3C2=O)cc1 12246776 QUOAORKLTGDWHI-UHFFFAOYSA-N 509.528 4.832 0 50 KJAA COc1ccc(CCNC(=O)c2cc3c(n(-c4cccc(Cl)c4)c2=O)CC(C)(C)CC3=O)cc1OC 12402462 IPHFGNXWNDNHGL-UHFFFAOYSA-N 509.002 4.636 0 50 KJAA O=C(Nc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1)c1ccc(Br)cc1 59835417 RKGSQTIPUGBNFQ-UHFFFAOYSA-N 544.453 4.845 0 50 KJAA COc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1C 71788134 LNVHMIGZISCVKC-MHZLTWQESA-N 622.744 4.537 0 50 KJAA in-vitro COc1ccc(CC(=O)N[C@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1OC 220132088 GARSZJQXXHRSJJ-LJQANCHMSA-N 504.867 4.662 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253407099 JNRKPWCOISCQCM-UCGGBYDDSA-N 640.741 4.578 0 50 KJAA biogenic COc1cc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2 253470578 KGSCRJMFFDLKGQ-FQEVSTJZSA-N 556.571 4.607 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc3cccc4c3n(c2=O)CCC4)cc1OC 263586043 PDSXCCOQUZAXNS-IBGZPJMESA-N 551.551 4.885 0 50 KJAA biogenic COc1cc(OC)cc(N2C[C@H](c3nc(CC(=O)Nc4nc(-c5ccccc5Cl)cs4)no3)CC2=O)c1 1875350987 HISBJSNYVTVFBS-CQSZACIVSA-N 540.001 4.565 0 50 KJAA O=C(c1cc2cc(Br)cn2c(O)n1)N1CCC(c2cc(Cn3cc(-c4ccc(Cl)c(F)c4)nn3)on2)CC1 2325836555 PFYLNVLHASGQDS-UHFFFAOYSA-N 600.836 4.910 0 50 KJAA Cc1cccc(OCC(=O)N2CCN(C(=O)C(=O)N[C@H](c3ccccc3)[C@@H]3C[C@H]3c3ccc(Br)cc3)CC2)c1C 2325846083 YPWWUIBTCVKAEN-PVTPYKNESA-N 604.545 4.777 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1cc3ccccc3s1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356134747 AIOYCRHNENSUDN-JHTITAFHSA-N 636.800 4.869 0 50 KJAA CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc(O)c3c2=O)cc1 12654751 XCPSYYGVXBFPTC-OAHLLOKOSA-N 527.526 4.676 0 50 KJAA biogenic CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)O 14276855 LPAHKJMGDSJDRG-DJYQTOCQSA-N 641.810 4.820 0 50 KJAA in-vitro COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3cc(OC)cc(OC)c3)cnc2n1CCc1ccccn1 101785133 APMPHVIWFRFIDR-UHFFFAOYSA-N 543.624 4.829 0 50 KJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)c3sc(=O)[nH]c3S[C@@H]42)cc1 256045341 YUCLXAXGOLLGEG-ONRBHHSBSA-N 567.088 4.944 0 50 KJAA COCc1ccc(C(=O)N2CCN(CCOc3cccc(CN4CCC5(C=Cc6ccccc65)CC4)c3)CC2)o1 299786038 PALGANDVYSHWFB-UHFFFAOYSA-N 541.692 4.823 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(C(=O)C1CCCCC1)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C 2356135278 XDHWAUZCRQJSHI-BUUDZMLXSA-N 618.735 4.559 0 50 KJAA O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 15721509 FPVBKISSJULIGI-MHZLTWQESA-N 508.574 4.864 0 50 KJAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)NCc1ccc2c(c1)OCO2 20600391 JTGWDVUAIJRQRX-UHFFFAOYSA-N 516.619 4.824 0 50 KJAA O=C(Cn1cnc2c(I)cc(I)cc2c1=O)Nc1ccc(Cl)c(Cl)c1 100744104 IFGMCRHQIXEKIV-UHFFFAOYSA-N 599.981 4.551 0 50 KJAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n32)cc1 101128533 UTHPKJQVCCQONZ-PYCBVSLESA-N 584.694 4.783 0 50 KJAA CCOc1ccc(CCNC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1OCC 253470761 CMXRZKQPGBDRLL-QFIPXVFZSA-N 545.588 4.906 0 50 KJAA COc1ccc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1N1CCCCS1(=O)=O 263586237 RPJRIDMNVSPXCW-YTMVLYRLSA-N 754.928 4.974 0 50 KJAA biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc(OC)c(OC)cc2OC)cc1OC 263586283 SDINROPVLAAPGR-MRXNPFEDSA-N 534.517 4.650 0 50 KJAA biogenic Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@@H](NC(=O)OC[C@@H]2[C@@H]3C=CC=C[C@H]3[C@H]3C=CC=C[C@H]32)C(=O)O)c(C)c2c1OC(C)(C)C2 521290333 CNVDMZSITINVNW-NEWQTPISSA-N 666.841 4.824 0 50 KJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@]1(CO)CCc2cc(Br)ccc2C1 2325822432 XHKAEWGHZVQHNZ-DEOSSOPVSA-N 529.822 4.791 0 50 KJAA Cc1cc(N2CCC[C@H](NC(=O)c3ccc(Cn4cc(-c5ccn([C@@H]6CC6(F)F)n5)nn4)cc3)C2=O)ccc1Br 2325830607 MZRNGOZITHECSG-UKILVPOCSA-N 610.463 4.766 0 50 KJAA CN(C(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1)[C@H]1CCc2cc(Br)ccc2C1 2325833302 FSKZUYVZSMZRTM-QHCPKHFHSA-N 618.981 4.912 0 50 KJAA Cc1cc(N2C[C@@H](C(=O)N3CCC(C(=O)NCc4cn([C@@H](C)c5ccc(F)cc5Cl)nn4)CC3)CC2=O)ccc1Br 2325835513 NFNZOSCWXITEDT-ICSRJNTNSA-N 645.961 4.659 0 50 KJAA COc1ccc([C@@H](C(=O)NCCCSC)N(CCc2cnoc2)C(=O)c2ccc(-c3ccncc3)o2)c(OC)c1 2325839223 MCGXVBOFYAATIC-MHZLTWQESA-N 564.664 4.642 0 50 KJAA O=C(Nc1nc(C2CCC(C(F)(F)F)CC2)cs1)C(=O)N1CCC(c2cc(C3CCNCC3)[nH]n2)CC1 2325873012 VIZMVLNYIFYTQN-UHFFFAOYSA-N 538.640 4.514 0 50 KJAA O=C1N[C@H]2CCCCC23CCN(CC3)C(=O)[C@@]2(CC=CCN(c3ccc(Cl)cc3)S(=O)(=O)c3cccc1c3)CCNC2 2325894105 ZLWVBRFZGAQSHN-IUDBTDONSA-N 611.208 4.756 0 50 KJAA O=C(N/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)cc1 2068997 GLACUBCSQOVZIH-XHPQRKPJSA-N 557.448 4.932 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8440371 IQCDCNPLVLYIQN-LMSRTUJASA-N 609.498 4.838 0 50 KJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 238924307 RWJVPNNPOYZWRN-WXFUMESZSA-N 506.942 4.576 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(N4CCCC4)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616107323 AKHUKARHUGREPX-SAIUNTKASA-N 642.797 4.856 0 50 KJAA COc1ccc(C)cc1-n1cc(C(=O)N2CC[C@@H](C3CC3)[C@@H]2Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)ccc1=O 2325831829 REGBHELKYKDRRA-CYFREDJKSA-N 639.501 4.977 0 50 KJAA C[C@H]1CN(C(=O)[C@H]2CCCN2C(=O)c2cc(Cl)cc(Cl)c2)C[C@@H](C)N1Cc1cn(CCN(C)Cc2cccc(F)c2)nn1 2325835667 RAOIIAPTUREUQT-UETOGOEVSA-N 630.596 4.582 0 50 KJAA CCc1cc(C(=O)NC2(c3ccc(Br)cc3)CN(C(=O)c3cccc(-c4ccc(OC)cc4)n3)C2)cn(C)c1=O 2325846333 DRODNEXJXKCNMJ-UHFFFAOYSA-N 601.501 4.562 0 50 KJAA O=S(=O)(Nc1ccc(-c2cn[nH]c2)c(Cl)c1)c1c(Br)cc2nc(O)oc2c1Cl 2325870678 KCNJPXVDJHFTNM-UHFFFAOYSA-N 504.149 4.794 0 50 KJAA CCOc1ccc(CCNS(=O)(=O)c2cc(C3=NN[C@@H](Nc4ccc(OCC(N)=O)cc4)c4ccccc43)ccc2C)cc1OCC 4574451 SXKXRJGWZNLUPL-PGUFJCEWSA-N 657.793 4.644 0 50 KJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)C2 14976445 UFNMCYZDBNPROQ-OAQYLSRUSA-N 521.013 4.761 0 50 KJAA O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 22409611 VWPBVMQTQUSAAW-UHFFFAOYSA-N 509.517 4.810 0 50 KJAA Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1 72318149 HRDQQHUKUIKFHT-UHFFFAOYSA-N 526.685 4.580 0 50 KJAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N[C@@H](CC(C)C)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 150653754 VUUBYMFYNQBUJJ-OICBGKIFSA-N 642.757 4.610 0 50 KJAA biogenic CCOc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C4CCCC[C@]4([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31 239038604 DNIMYOWRCCDZMV-OEEFABRSSA-N 540.616 4.526 0 50 KJAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 1857800736 LDZMUMCSYRCUKX-LOSJGSFVSA-N 593.105 4.964 0 50 KJAA COc1cccc([C@@H]2[C@H](c3ccccc3)CCN2C(=O)C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 2325834761 UDGFGBZLSAPPNB-IOWSJCHKSA-N 603.785 4.828 0 50 KJAA CCc1ccc(CN(C(=O)c2nc(SCc3ccccc3)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 16474831 ALVKBPLFHYNIFN-NRFANRHFSA-N 516.088 4.814 0 50 KJAA CO/C1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C\[C@H](OC)[C@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 98052513 XDHNQDDQEHDUTM-WJVNSIGISA-N 622.840 4.693 0 50 KJAA in-vitro COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 101129812 OFSBTLGXSCNVLQ-YLKQWKBVSA-N 625.106 4.840 0 50 KJAA COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)cc1 239030850 CKHWKDKGOYDUIB-PCNCMIPDSA-N 509.558 4.664 0 50 KJAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(Cc2oc3ccccc3c2C)CCNC(=O)COc2cc(ccc2OC)C1 1857698091 XCSHGPZCKKMLAZ-DHUJRADRSA-N 619.759 4.549 0 50 KJAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1 1232500 DKJFIDYDODCNCL-INIZCTEOSA-N 538.682 4.820 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOc1ccccc1OC 252527814 DKRUMBWSXBQJNG-OQVBUGTNSA-N 647.769 4.893 0 50 KJAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccc3c(c2)OCCO3)CCCNC(=O)c2csc1n2 1775983585 ZZNWYUWZCCOUKT-NGQVCNFZSA-N 674.849 4.534 0 50 KJAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1ccncc1)CCN(C(=O)/C=C/c1ccccc1)CCC(=O)NC[C@H]1CCCN3C1 1857725956 BTUHELYTZRIYDJ-DVQXHMRTSA-N 692.817 4.576 0 50 KJAA O=C(NCc1nc(O)c2ccccc2n1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302528 UPOPQGIOIGRIQW-RUZDIDTESA-N 500.430 4.840 0 50 KJAA CCOCc1nnc(N(C)Cc2cc(OC)ccc2Br)n1CCc1ccc(C(F)(F)F)cn1 2325843233 ZVNOMLRNEPWPAJ-UHFFFAOYSA-N 528.373 4.879 0 50 KJAA Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3C[C@H](C)N(Cc4cn(C[C@H](O)c5ccc(C(C)(C)C)cc5)nn4)[C@H](C)C3)n2)n1 2325847282 DQTNJZYLWXYGJW-JWZKTCGFSA-N 605.187 4.895 0 50 KJAA O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 6078678 UCNGRDUTSZZKDV-UHFFFAOYSA-N 509.765 4.854 0 50 KJAA COc1ccc(/C=C/c2ccnc(NS(=O)(=O)c3ccc(NC(=O)c4ccccc4)cc3)n2)cc1OC 8445090 IYGKEJLBNMVQAS-CSKARUKUSA-N 516.579 4.717 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC3CCCCCC3)c(=O)cc1[C@H](NC(C)=O)CC2 252569109 WAMXTLXMRYMBCZ-HOYKHHGWSA-N 551.684 4.502 0 50 KJAA O=c1c(=C/C(Br)=C\c2ccccc2)sc2n1[C@H](c1ccccc1)C(c1ccccc1)=NN=2 252677905 AUZKMLZHOPKJQJ-IBUHZKGZSA-N 500.421 4.753 0 50 KJAA CCc1c(C)sc2nc(S[C@H](C(=O)N3CCC[C@H](C(N)=O)C3)C(C)C)n(-c3cccc(C)c3C)c(=O)c12 2325727193 DHKNAFKZCBMIRA-CVDCTZTESA-N 540.755 4.775 0 50 KJAA O=S(=O)(c1cnc(N2CCC[C@@H](c3nc4ccccc4o3)C2)c(F)c1)N1CCCN(Cc2cc(F)ccc2F)CC1 2325823320 NMLASRNSZWWEJO-HXUWFJFHSA-N 585.652 4.921 0 50 KJAA Cc1ccc2c(C)c(CCC(=O)N3CC(F)(c4cn([C@@H]5CCCN(c6ccc(Br)cc6)C5=O)nn4)C3)c(=O)oc2c1 2325830189 BHYWUFOCDYZQIS-XMMPIXPASA-N 622.495 4.772 0 50 KJAA Cc1cc(F)ccc1N1CCC[C@H](NC(=O)c2ccc(Br)c(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)C1=O 2325832965 WEHTXIOJJZIQDT-JPYJTQIMSA-N 600.510 4.962 0 50 KJAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(C(=O)COc4cccc(C)c4C)CC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 2325844830 RRBJARWVGYRQTA-IPZQJPLYSA-N 615.727 4.563 0 50 KJAA COc1cccc(OCCOc2c(Cl)cc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OC)c1 9271567 BVYZVXDUXJOIMT-UCQKPKSFSA-N 508.983 4.585 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)CSC)cnc2n1CCCc1ccccc1 14754560 SOQHEEJMWFYBPS-UYAOXDASSA-N 510.660 4.594 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 100839219 ARTZODRPXLFKLS-XXMKCSCWSA-N 540.707 4.683 0 50 KJAA O=C(Cc1ccc(N2CCNC2=O)cc1)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 102607102 FFFXCOKYPDHTIF-NDEPHWFRSA-N 585.724 4.538 0 50 KJAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)Oc3ccc4c(C(F)(F)F)cc(=O)oc4c3)CC2)cc1 245285216 WLOJMBXIJODYLF-QAQDUYKDSA-N 523.529 4.811 0 50 KJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)c1ccc(Cl)cc1 2325706787 VVZXTRBBNQGSLS-QHCPKHFHSA-N 625.372 4.630 0 50 KJAA C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]1C(=O)N1CCO[C@@H](c2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)C1 2325831710 OTSGHOAGQRMUCF-HEMOOERHSA-N 614.917 4.751 0 50 KJAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NCc3cccnc3)cc12 14742260 ARPFSOIUEHASCN-UHFFFAOYSA-N 526.597 4.529 0 50 KJAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@H]1CCCO1 102558497 GRYZGOUCWNYSEM-GDLZYMKVSA-N 537.664 4.567 0 50 KJAA COc1ccc(NC(=O)CN(C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)cc1S(=O)(=O)N1CCCCC1 1875351131 LVCKFBCVAPLFRA-JOCHJYFZSA-N 561.708 4.840 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 1119733 PGOLDSUUVUMWOV-UHFFFAOYSA-N 513.641 4.600 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2OC)cc1OC 100214558 DAOJWWUVSDTVOR-UHFFFAOYSA-N 525.410 4.853 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cccc(Cl)c3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952865582 SDRZAZJSZOIORP-XZWHSSHBSA-N 650.172 4.868 0 50 KJAA CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CC(C)C)sc2c1CC[C@H](CC)C2 2785784 KIHACNDRULYPOW-MZYRPWKCSA-N 557.742 4.740 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3nc(C)cs3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 206245864 PSBGOKOGYHNSKC-RLWLMLJZSA-N 580.707 4.703 0 50 KJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 239331205 KHJSDOPIQBKNKV-QFPYXQTFSA-N 503.554 4.951 0 50 KJAA O=C(OC[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 1875352673 PAXGYDNLONGKFN-XDHUDOTRSA-N 535.394 4.601 0 50 KJAA O=C(O)c1csc(-c2cccc(CNC(=O)c3cccn3-c3cccc(I)c3)c2)n1 2325853667 YKOKXQVJZFWYBE-UHFFFAOYSA-N 529.359 4.834 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1csc(Cc3ccccc3)n1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356136056 FMRKVJBZCYVUSJ-MERSGSKISA-N 677.853 4.702 0 50 KJAA Cc1noc(C)c1CCC(=O)N1CCCCN(C(=O)[C@H]2COc3ccccc3O2)CCn2ccnc2-c2cccc(c2)OCCC1 2356138593 ORFZZQZNRYCILO-JGCGQSQUSA-N 627.742 4.848 0 50 KJAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(-c5ccccc5)no4)C3)CN1C(=O)CC2 2356139091 MWTYVANWTYKAST-HWUUJZMBSA-N 614.743 4.513 0 50 KJAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 16448109 KEJLXFKTLSIYRJ-QGZVFWFLSA-N 500.020 4.946 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 100839623 IHXWXBUBFNGEFQ-ITNPZBTBSA-N 606.741 4.937 0 50 KJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCc3ccc(NC(C)=O)cc3)cc12 102070892 IYMNLDVZNMNQJQ-UHFFFAOYSA-N 543.624 4.611 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)cc2N(C(=O)CC(C)C)C1(C)C 150393190 ZWLOBUXODPQFTF-UHFFFAOYSA-N 647.793 4.958 0 50 KJAA Cc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 672513 JLAHPFZMTNSUEM-LSDHHAIUSA-N 531.764 4.931 0 50 KJAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 2869333 WADYJEXAFFRPHL-UHFFFAOYSA-N 513.460 4.773 0 50 KJAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OCc1ccccc1F 9057734 UYIZDXADOBUKNN-MTJSOVHGSA-N 511.372 4.946 0 50 KJAA Nc1c(I)cc(I)c(CCCCCCC(=O)O)c1I 60122122 YUJKNWWQPGSEKH-UHFFFAOYSA-N 598.988 4.660 0 50 KJAA in-vitro COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1 85812132 ZNXDFTKQSCEJGE-DSASHONVSA-N 538.593 4.944 0 50 KJAA biogenic,in-vitro COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)Nc2ccc(N(C)C)cc2)c2cc(OC)c(OC)c(OC)c2)cc1 150346063 HZAAVHDLNMEPMH-XIFFEERXSA-N 638.725 4.941 0 50 KJAA CC(C)[C@H](C(=O)OCC(=O)Nc1ccccc1Cl)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2C1=O 150393535 FEUBYSBJXUFFJU-AREMUKBSSA-N 626.449 4.591 0 50 KJAA CCOC(=O)c1sc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(Br)c(O)c(OCC)c4)[C@H]3C2=O)c(C(=O)OC)c1C 150656764 AAYYNCIIYJVLAB-FUPPJEDESA-N 659.511 4.938 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCC3(CC(=O)O)CCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 253410385 NGPYXAHFJFRREB-BDYUSTAISA-N 669.841 4.938 0 50 KJAA biogenic COc1ccc([C@@H](NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC 263585342 HPVDLFKDXPWNGP-JQJBXXCASA-N 633.742 4.806 0 50 KJAA biogenic Cc1c(C)[n+]([O-])c([C@@H](c2ccc(-c3ccccc3)o2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588439 UGGZJOPXLHMDDQ-DEOSSOPVSA-N 500.551 4.631 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(c3ncnc4sccc34)C[C@@H]1NC(=O)CC2 952857482 IKYQTTSKVRUXKC-XZOQPEGZSA-N 516.623 4.719 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@H](C)n3nc(C)cc3C)CC1)C(=O)NC2 1772713620 MZKUPFHAULDHHQ-SANMLTNESA-N 697.789 4.749 0 50 KJAA O=C(Nc1ccc(I)cc1)N1CCC(n2c(O)nc3c(Br)cccc32)CC1 1772765491 FZLKVWWPFOLPKF-UHFFFAOYSA-N 541.187 4.978 0 50 KJAA C[C@@H]1C[C@@H](c2cn(-c3ccc(Cl)c(Br)c3)nn2)CCN1C(=O)c1nccnc1C(=O)NCc1ccc(F)cc1 2325836283 IHGYBONFBTVGFR-AEFFLSMTSA-N 612.891 4.951 0 50 KJAA CCN1C(=O)c2cc(ccc2Cl)S(=O)(=O)N(c2ccccc2OC)CC=CCCC2(CCNCC2)C(=O)N2CCC[C@H]1C2 2325894053 ROJPKKNFRWRGMV-DEOSSOPVSA-N 629.223 4.717 0 50 KJAA CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C 1128657 DFOJWICTCKQCNW-LJQANCHMSA-N 583.883 4.931 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2cc(Cl)ccc2OC)cc1OC 8450561 XCWZQWUOGGXVJT-UHFFFAOYSA-N 594.517 4.563 0 50 KJAA CN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2-c2ccccc2)c2ccccc21 8837354 MVIDPJWJOUQLTM-JXAWBTAJSA-N 505.315 4.507 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@@H](C)Cc3cccnc3)cnc2n1CCCc1ccccc1 102404132 ALBXZHHSXOWVDV-XUZZJYLKSA-N 541.652 4.869 0 50 KJAA CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C=C3CCCC[C@]32[C@@H]2C(=O)N(c3ccccc3OCC)C(=O)[C@H]12 239038605 DNIMYOWRCCDZMV-VGADBHPKSA-N 540.616 4.526 0 50 KJAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@H]32)cc1 245239683 LPNBEHPHBADNRB-DMDYGQEQSA-N 621.879 4.782 0 50 KJAA COc1ccc(C[C@@]2(CN3CCc4cc(OC)c(OC)cc4[C@H]3C)C(=O)N(c3ccccc3)C(=O)N=C2O)cc1 252347009 RPOCLRMLCJYPNM-QJWGWKRISA-N 543.620 4.984 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257348270 DATLSYWCILADOV-JPHRBUQBSA-N 504.664 4.887 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC(=O)[C@]12C)[C@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 257356205 GVIZCQOBODPSLY-MLZYRSKKSA-N 504.664 4.887 0 50 KJAA CCCOc1cc([C@@H](C(=O)NCc2ccc(F)cc2)N(CCNC(=O)c2ccc(C)c(F)c2)C(=O)[C@@H]2C[C@H](F)CN2C)ccc1OC 2325851354 XLGAIEIHECNIRA-HYPZGNBFSA-N 654.730 4.729 0 50 KJAA CN1C(=O)N[C@](C)(c2ccc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc4ccccc4c3)cc2)C1=O 2325871596 RHQURKVAOICEGR-VTNASVEKSA-N 524.621 4.649 0 50 KJAA O=C(O)c1ccc(-n2c(/C=C/c3ccccc3O)nc3ccc(I)cc3c2=O)cc1 16361969 GOTJIWDIVJFXBN-KPKJPENVSA-N 510.287 4.565 0 50 KJAA CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OCC 20352041 TXBLFWLUMOYRCQ-VWLOTQADSA-N 527.017 4.511 0 50 KJAA CN(Cc1ccccc1)C(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1 102690470 MBJJVQIEKKGUPS-BHBYDHKZSA-N 529.704 4.672 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150644409 YOTMHEZFHHGAEV-CCORILLZSA-N 699.583 4.957 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(C(C)C)n1 888089998 VIJSGYLZHXBSLZ-NIIFMQKASA-N 606.724 4.570 0 50 KJAA Cc1ocnc1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817316 KHEWQSMDFCUSNV-ZEQRLZLVSA-N 677.853 4.869 0 50 KJAA O=C(Nc1ccccc1I)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 689011 IMKXAXXBNNWHGA-NFAYLAGKSA-N 527.204 4.579 0 50 KJAA COc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(OC)cc4OC)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(OC)c1 95876411 KWERBAWTHMJUHY-AATRIKPKSA-N 698.728 4.889 0 50 KJAA O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1)OCc1ccccc1 100814735 XEVAUGFHRFFZGH-LOYHVIPDSA-N 552.627 4.701 0 50 KJAA COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OC)c(Br)c4)c(=O)n3n2)cc1 100847425 YTWBZIYWGFTNKW-IWIPYMOSSA-N 586.471 4.998 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccc(F)cc3)C2)cc1 170618271 JMDURQCRLSHEKK-HSZRJFAPSA-N 522.023 4.781 0 50 KJAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2cc(OC)c3c(c2)OCO3)c1O 253496572 QDRQNTPPCRBFQB-OAHLLOKOSA-N 563.390 4.552 0 50 KJAA C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]1C(=O)N1CCO[C@H](c2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)C1 2325831713 OTSGHOAGQRMUCF-VNKLGGNOSA-N 614.917 4.751 0 50 KJAA COc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2CCc2ccccc2)cc(OC)c1OC 1417374 BYVTUZIROYUEIS-UHFFFAOYSA-N 504.612 4.944 0 50 KJAA CN(C[C@@H](CC(=O)Nc1nnc(Cc2ccccc2)s1)c1ccccc1)S(=O)(=O)c1ccccc1 3627826 CYSBVOHUDPXHLE-JOCHJYFZSA-N 506.653 4.562 0 50 KJAA COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)CC1 8598104 BMMKVIAVYUJECE-UHFFFAOYSA-N 567.667 4.651 0 50 KJAA COc1ccc(OC)c(C(/C(Br)=C(\Br)C(=O)O)c2cc(OC)ccc2OC)c1 25578740 BBCMVYFSHWFVAV-VHEBQXMUSA-N 516.182 4.939 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2ccc(OC)c(C)c2OC)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 102019290 YBLIQASHVHJFBO-BKMJKUGQSA-N 563.661 4.997 0 50 KJAA COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12 217793143 YDNZWBAQAVJEJA-NRFANRHFSA-N 502.519 4.943 0 50 KJAA biogenic COc1cc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)ccc1OCc1ccccc1 245391865 FPMOGYUMRXEUTB-ZRCGQRJVSA-N 522.570 4.605 0 50 KJAA COCCCNC(=O)Cc1c(-c2ccccc2)oc2c1C(=O)[C@@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)[C@H](C)C2 1857526537 LCQFTUBVUUNCMW-JTBPQFFMSA-N 568.022 4.701 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3scc4c3CCCC4)C[C@@H]21 1875239918 ZIKMTYXVILQIPO-FCHUYYIVSA-N 518.635 4.804 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccc(C)cc2)cc1Br 1148430 XDHSOQUGWDUFSE-UHFFFAOYSA-N 546.443 4.559 0 50 KJAA O=C(N[C@@H](CCC(=O)N1CCN(c2ccc3ccccc3n2)CC1)C(=O)N1CCN(c2ccc3ccccc3n2)CC1)OCc1ccccc1 4013825 NUHCLGIIJXXBMC-UMSFTDKQSA-N 671.802 4.856 0 50 KJAA CCc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2cccc(C)c2)cc1 8614117 IXLPFJZOQTWSEO-UHFFFAOYSA-N 504.612 4.803 0 50 KJAA aggregator Cc1nc2cc(N3C(=O)c4cccc(N5CCC[C@@H](C(=O)N(C)Cc6ccco6)C5)c4C3=O)ccc2s1 12150750 NKZCOUAPWAWELC-GOSISDBHSA-N 514.607 4.873 0 50 KJAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc1OC 19832186 UWDUOLDKFKGQJB-URXFXBBRSA-N 529.563 4.519 0 50 KJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3cccc(OC)c3)CC2)c1 27088632 WMYSXJSJXZFODY-UHFFFAOYSA-N 590.721 4.667 0 50 KJAA in-vivo COc1ccc(N2C(=O)c3cccc(N4CCN(C(=O)C5(c6ccc(Cl)cc6)CCC5)CC4)c3C2=O)cc1OC 102393139 ZFUMPQXVHRMZRF-UHFFFAOYSA-N 560.050 4.928 0 50 KJAA Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)c(Br)cc3C)[C@@H](C)C2)c(C)cc1Br 222253486 BRCVEYFQFTYHJU-KRWDZBQOSA-N 594.391 4.529 0 50 KJAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(c3ccc(C(F)(F)F)cn3)CC[C@@H]1OCc1cccc(c1)O2 952863054 RKUBBZWZTMKGMN-UIOOFZCWSA-N 584.595 4.705 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1 2059806 KXHWUIDRUPAKKU-ZHGFHMGHSA-N 560.679 4.959 0 50 KJAA Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1C 2870479 YCNVTMIZFNZEFM-UHFFFAOYSA-N 522.856 4.760 0 50 KJAA CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(N(C)C)cc3)C(=S)N2Cc2ccc(OC)cc2)cc1 9065381 WJZVMRPPSCDNDH-SANMLTNESA-N 516.667 4.855 0 50 KJAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1 32533073 UHTFBAKHIHZJDD-DQEYMECFSA-N 525.571 4.526 0 50 KJAA CSc1ccc2cc(CN(C[C@H]3COc4ccccc4O3)C(=O)CCn3ccc(C)n3)c(N3CCOCC3)nc2c1 101867505 YUKFLRCTDHYCMB-VWLOTQADSA-N 573.719 4.557 0 50 KJAA COc1ccc(C(C2=C(O)[C@@H](c3ccccc3C)C(=O)NC2=O)C2=C(O)[C@@H](c3ccccc3C)C(=O)NC2=O)cc1CN1CCCCC1 150624210 KJDZQDWJLIENTB-LOYHVIPDSA-N 649.744 4.886 0 50 KJAA O[C@@H](COCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169816439 OMOCFOGSUDOTTP-DHUJRADRSA-N 620.941 4.705 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(OC(C)C)cc3)C[C@@H]21 1875241000 NRRWRKSELQCEGH-BJKOFHAPSA-N 516.594 4.651 0 50 KJAA COc1cc2ncnc(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4F)ccc3C)c2cc1OC 1875300187 QBDUHEFVKVBIOS-UHFFFAOYSA-N 545.615 4.887 0 50 KJAA Cc1cccc(-c2ccc(C(=O)N3C[C@H](C)N(Cc4cn(Cc5cc(C(F)(F)F)cc(S(C)(=O)=O)c5)nn4)[C@H](C)C3)n2C)c1 2325831924 UDZHHYOFCQHOTI-SZPZYZBQSA-N 628.721 4.798 0 50 KJAA Cc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C)cc4O)C5=O)cc3C2=O)c(O)c1 754628 HSLWBWZUDWWHNZ-UHFFFAOYSA-N 532.508 4.547 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(Cl)cc2)cc1 1207671 BSAOYCRXBPHNFY-UHFFFAOYSA-N 504.992 4.590 0 50 KJAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3cccc(F)c3)cnc21 14541093 SKUJLHGZRNKYOK-UHFFFAOYSA-N 504.562 4.792 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 150346767 OURLWUZTBIMTHX-LMSRTUJASA-N 637.508 4.616 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)OC[C@@H]2[C@H]3C=CC=C[C@@H]3[C@H]3C=CC=C[C@@H]23)C(=O)O)c(C)c2c1OC(C)(C)C2 1772718371 CNVDMZSITINVNW-ROQNDKPUSA-N 666.841 4.824 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)c1onc3ncccc13)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857707411 REXDXSMTRQHSHZ-ZEQKJWHPSA-N 540.620 4.998 0 50 KJAA COc1ccccc1CCC(=O)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@@H]1CCCO1 14971500 JYEOKCABINSOLZ-NDEPHWFRSA-N 529.681 4.709 0 50 KJAA O=C(COc1ccccc1)Nc1nnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 59778556 LWLDGGUKQYFHEB-UHFFFAOYSA-N 559.717 4.582 0 50 KJAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)c2ccccc2)cc1 100703124 SVANWTBHTWDBGF-VWLOTQADSA-N 523.994 4.869 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253396364 BAUXHSDUDBOVNX-FGYCPTGFSA-N 653.842 4.550 0 50 KJAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585161 FTURAYVUIFPWGS-CUBQBAPOSA-N 625.726 4.905 0 50 KJAA biogenic CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(CCc2nnn[nH]2)cc1 263585327 HLVXUVCGLNSHHN-WWDMOCDSSA-N 669.783 4.627 0 50 KJAA biogenic COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1Cl 888090707 OXGGGXWDWWTCJZ-XCRXPNQSSA-N 628.465 4.501 0 50 KJAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)C1 1704318008 MYOIWOJUSIAICR-LKDIDBIPSA-N 720.871 4.579 0 50 KJAA Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(I)cc2)c1 1196881 YTWGUIKSXAEKGI-UHFFFAOYSA-N 506.365 4.961 0 50 KJAA O[C@@H](CNc1ccc(Br)cc1)COc1ccc(OC[C@H](O)CNc2ccc(Br)cc2)cc1 1203124 BYNZSORSJFQOJH-SZPZYZBQSA-N 566.290 4.915 0 50 KJAA COc1ccc(NC(=O)CSc2nnc(Cn3nc(C)c(Br)c3C)n2-c2ccccc2)cc1 2786134 RATZSWHNWUCEFV-UHFFFAOYSA-N 527.448 4.631 0 50 KJAA COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)Cc5ccc6ccccc6c5)CC4)c3C2=O)c1OC 102242027 DXVPDKLHHVUAID-UHFFFAOYSA-N 549.627 4.545 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 102298191 RGWFKJWBINJETL-RGDUZTMSSA-N 597.096 4.923 0 50 KJAA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 245311018 LMTASRWXQJSKHM-INNMJMHTSA-N 532.593 4.942 0 50 KJAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 247961088 XPHWSLMTNITVDN-GYKHTSFTSA-N 531.534 4.731 0 50 KJAA O=C([C@@H](Sc1cc(F)ccc1F)c1ccccc1)N1CC(O)(c2cn([C@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325836552 PEDZXBNURHLYBW-OZXSUGGESA-N 640.510 4.860 0 50 KJAA O=C1N[C@H]2CCCCC23CCN(CC3)C(=O)[C@]2(CC=CCN(c3ccc(Cl)cc3)S(=O)(=O)c3cccc1c3)CCNC2 2325894104 ZLWVBRFZGAQSHN-GMCHKSTQSA-N 611.208 4.756 0 50 KJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 2841045 WZQYRUQUVMUVKR-CYBMUJFWSA-N 508.431 4.835 0 50 KJAA O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 8444781 UTDNFSHITUPIRW-OWCLPIDISA-N 532.792 4.880 0 50 KJAA Cc1ccc(C(=O)N[C@@H](NCc2ccccc2)C(Br)(Br)Br)cc1 15229477 RQWHDONRTVQVBK-MRXNPFEDSA-N 505.048 4.679 0 50 KJAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1 59603025 HLDWDVSOUPNIIN-UHFFFAOYSA-N 582.000 4.665 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(CC(C)C)n1 888090363 VCRBQHVRKAKVTK-CHNWYSDESA-N 620.751 4.645 0 50 KJAA CCc1onc(-c2ccc(Br)cc2)c1C(=O)N1CC(O)(CCc2cn(-c3cccc(Br)c3F)nn2)C1 2325830193 BMKNPRQHUZMGFG-UHFFFAOYSA-N 619.289 4.969 0 50 KJAA Cc1c(NC(=O)COC(=O)Cc2csc(-c3ccc(Cl)cc3Cl)n2)c(=O)n(-c2ccccc2)n1C 2325850700 FRPQXASAHTVUGN-UHFFFAOYSA-N 531.421 4.639 0 50 KJAA C[C@@H]1NC(=O)CN(C(=O)CC2CC2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356135167 RTQWKJNFANASHX-AMDXRBSFSA-N 642.807 4.604 0 50 KJAA COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NC[C@H](O)c3ccccc3)c3ccc(OC)cc3)n2)cc1 2709037 FKDORTKGYLMYKX-ZEQRLZLVSA-N 504.612 4.562 0 50 KJAA CCOC(=O)c1ccc(C)c(CNC(=O)CSc2nc3cc(C)cc(-n4nc5ccccc5n4)c3o2)c1 9614356 OUYJCTFCKLWZMO-UHFFFAOYSA-N 515.595 4.764 0 50 KJAA Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)N(Cc3ccc(Cl)cc3)C2)n1 11790355 HRBFQTJJZDLKJD-RDGATRHJSA-N 526.081 4.662 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3oc4c(OC)c(OC)ccc4c3C)C[C@@H]21 1875239853 ILGCCGHBCHWCOR-FCHUYYIVSA-N 572.614 4.936 0 50 KJAA COc1cccc(CN2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cccc(c4)[C@@H]3C2)c1OCCCn1ccnc1 1875241914 HEMKOSNYYQLSTQ-WUFINQPMSA-N 568.674 4.889 0 50 KJAA Cc1c(C(=O)N2CCn3ncc(-c4cn([C@@H](C)c5ccc(F)c(Br)c5)nn4)c3C2)nnn1-c1cccc2cccnc12 2325830801 REYVXZNYZPSHJZ-KRWDZBQOSA-N 627.482 4.746 0 50 KJAA O=C(NCc1ccc(N2CCN(c3ccccn3)CC2)nc1)c1c(Cn2cc(-c3cccc(NCc4cccs4)c3)nn2)nn2c1CCC2 2325843717 NORBUIMZVPZAIK-UHFFFAOYSA-N 671.835 4.856 0 50 KJAA C[C@](Cc1cccc(Br)c1)(NC(=O)[C@@H]1CN(C(=O)c2ccc(Cn3cc(-c4cccc5c4C(=O)NC5=O)nn3)cc2)CCO1)c1ccccc1 2325899784 XKLWJMKPLRQKMR-SCAVLVJOSA-N 733.623 4.755 0 50 KJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)ccc1C 1061833 WAMBEOVODSUKCJ-UHFFFAOYSA-N 503.580 4.880 0 50 KJAA COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 1111312 NRROSIJJBWIICB-UHFFFAOYSA-N 508.991 4.681 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2[C@@H]1c1ccccc1Cl 2915288 IRZQTOSRBTZQTR-GTWFGUSFSA-N 577.058 4.888 0 50 KJAA O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 15721689 FPVBKISSJULIGI-HHHXNRCGSA-N 508.574 4.864 0 50 KJAA CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)c(Br)c3)C2=O)cc1 226823249 LIBDXMDOAPMSDR-KMDXXIMOSA-N 523.383 4.908 0 50 KJAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 226932174 JSQUVSBDJKAQBK-XSKUOYIVSA-N 543.410 4.533 0 50 KJAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)Cc3c(C)[nH]c4c(F)cccc34)CC[C@@H]1OCc1cccc(c1)O2 952856413 DEAUBKHHFXHIDV-CONSDPRKSA-N 628.701 4.785 0 50 KJAA CC(C)(C)OC(=O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)[C@H](Cc2ccccc2)C1 1772572702 ZCLTTXIIPQGUKN-HXUWFJFHSA-N 531.535 4.976 0 50 KJAA Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H]2NC(=O)CCc3ccc(O)c(c3)Oc3cccc(c3)[C@@H]2C1 1875242661 YZFWSHPQGDNYQT-BJKOFHAPSA-N 509.562 4.819 0 50 KJAA Cc1nn(Cc2cn([C@H]3C[C@H](C(=O)NCc4cc5cc(Br)cc(C)c5[nH]4)N(C(=O)OC(C)(C)C)C3)nn2)c(C)c1C 2325836230 GZULAZHJASIIIL-LOSJGSFVSA-N 625.572 4.867 0 50 KJAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H](C(=O)N[C@H]3CCCN(c4ccc(Br)c(C)c4)C3=O)C2)cc1 2325844723 PKDTYQNJRRSOOT-CUBQBAPOSA-N 610.574 4.741 0 50 KJAA O=C(c1ccc(Cn2cc(-c3cccc4ncccc34)nn2)cc1)N1CCC(O)(c2c(F)cccc2F)CC1 2325852555 KWLRJCJKNDIODW-UHFFFAOYSA-N 525.559 4.944 0 50 KJAA COc1ccc([C@@H](CNC(=O)c2sc(C)nc2-c2ccccc2)NC(=O)c2coc(C(F)F)n2)cc1 2325876305 QKSGHEZYSSLKBF-GOSISDBHSA-N 512.538 4.954 0 50 KJAA CCOc1ccc(CCNC(=O)Cn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1OCC 2192280 KJECMFUQJHQHHA-UHFFFAOYSA-N 506.002 4.873 0 50 KJAA CCOC(=O)c1sc(NC(=O)CSc2nccc(-c3ccc(OC)cc3)n2)c(C(=O)OCC)c1C 13642498 GRRWDIRHBOEWQZ-UHFFFAOYSA-N 515.613 4.606 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14985809 IXKKOWYYSNNOQH-QHCPKHFHSA-N 515.653 4.526 0 50 KJAA COc1ccc(OC)c(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCCC2)C[C@H]2CCCO2)c1 39420972 BHWIPDKELGPCID-XMMPIXPASA-N 505.615 4.682 0 50 KJAA COc1cc2c(cc1OC)CN(C(=O)[C@@H](Nc1ccc3c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)C(C)C)CC2 252527977 DWLOFRWSHJHGIY-YJNPBZNESA-N 659.780 4.902 0 50 KJAA O=C(c1ccc(Oc2ccc(Br)cc2)nc1)N1CCC(O)(c2cn(Cc3cnn(-c4ccccc4)c3)nn2)CC1 2325831407 GTHZJPBJMZESLS-UHFFFAOYSA-N 600.477 4.586 0 50 KJAA COc1ccc(CCNC(=O)c2cnn3c2N[C@H](c2ccccc2OC)C[C@H]3C(F)(F)F)cc1OC 12845595 ZFBCVHMJVCBBMA-AVRDEDQJSA-N 504.509 4.542 0 50 KJAA COc1ccc(C(=O)NCCCOc2cccc(CN3CCN(c4cccc(C)c4C)CC3)c2)cc1OC 55182982 UKQOSZLREYQHHL-UHFFFAOYSA-N 517.670 4.842 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3ccc(F)cc3)C2)cc1 97969690 XRJDCJDSQPIIET-HSZRJFAPSA-N 522.023 4.781 0 50 KJAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccc(F)cc1 102163482 MJZNBOLQCHMPRM-VPUSJEBWSA-N 554.626 4.717 0 50 KJAA CC(C)NS(=O)(=O)c1cc(NCc2ccccc2-c2ccco2)cc(C(=O)NCc2cn3ccccc3n2)c1 102327895 FCNGLFSQZJGESO-UHFFFAOYSA-N 543.649 4.823 0 50 KJAA CCCN1CCC(Nc2cnc3c(c2)c(NC(=O)CCOC)c(C(=O)OC)n3CCc2c[nH]c3ccccc23)CC1 102402590 GMWMFGCCHGCSLX-UHFFFAOYSA-N 560.699 4.808 0 50 KJAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC[C@@H](COc4ccccc4F)C3)cc(c1)-n1ccnc1-2 1857726613 ZUJNXRAIGKMVMU-OAQYLSRUSA-N 570.621 4.627 0 50 KJAA Cn1c(SCC(=O)Nc2nnc(-c3cc(F)cc(Br)c3)s2)nnc1-c1cccs1 1875358921 NDRQRLKIGYLVSE-UHFFFAOYSA-N 511.427 4.695 0 50 KJAA CC(C)[C@H](NC(N)=O)C(=O)N[C@@H]1CN(C(=O)c2sc3cccc(Cl)c3c2Cl)Cc2ccccc21 2325877169 LGXNOODJJPYXOX-UZLBHIALSA-N 519.454 4.714 0 50 KJAA COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3sc4c(c3c2=O)CCCC4)cc1 1088236 JDMKFAOQONOKFP-UHFFFAOYSA-N 535.647 4.837 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n2[C@H]1c1ccccc1 2106139 GBIHDHYZDOILON-ZJTZAHLKSA-N 576.621 4.664 0 50 KJAA CCOc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OCC)cc3)c3cccc4c3c2NC4=O)cc1 2957438 PRCJKQYBPJSPPY-UHFFFAOYSA-N 567.645 4.805 0 50 KJAA Cc1cccc(-n2c(/C=C3\C(=O)Nc4ccccc43)nc3ccc(I)cc3c2=O)c1 9044102 KCXNUPFATBOMQU-AQTBWJFISA-N 505.315 4.791 0 50 KJAA O=C(c1ccco1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2nc1N1CCC(O)CC1)CCC3 20271609 ODEKAPWRIRNSDX-UHFFFAOYSA-N 525.605 4.849 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 100534320 UIBFDALQWOEMCN-IMUCPKNRSA-N 614.720 4.793 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1cc(Br)c(OC)cc1OC 150363471 XSDFIUVSJLOPJL-GXIJPSQLSA-N 653.507 4.536 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ncccc3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253412381 QVGVXJJKPYLLFP-FIPFOOKPSA-N 574.678 4.642 0 50 KJAA biogenic CCOC(=O)N1CCN(C(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)CC1 334161676 GXOSOLHKVMYJQT-BDWLHBLYSA-N 532.766 4.694 0 50 KJAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccc5ncsc5c4)C3)[C@@H]2CCCC(=O)N1 1857740763 YLGZEQSUFXEAHE-JMNORXHVSA-N 524.731 4.717 0 50 KJAA COC(=O)[C@H](Cc1cccc(Oc2ccccc2)c1)NC(=O)[C@H]1C[C@@H](NC(=O)c2cncc(-n3cc(Cn4cnc(-c5ccccc5)c4)nn3)c2)C1 2325836138 DYDXLONQWJZBHK-MZCBYVGMSA-N 696.768 4.775 0 50 KJAA COc1cc(-c2ccc(NCN3C(=O)c4ccccc4C3=O)c(OC)c2)ccc1NCN1C(=O)c2ccccc2C1=O 1190820 ABGANQULUVXBLR-UHFFFAOYSA-N 562.582 4.702 0 50 KJAA CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 27645682 IIDSDBBDZNDWCN-ZEQRLZLVSA-N 524.658 4.890 0 50 KJAA in-vitro O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)OCc1ccccc1)OCc1ccccc1 34412171 WTQZSPFACQCJMP-QFIPXVFZSA-N 515.347 4.872 0 50 KJAA CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)c(I)c6)nc5c4)nc3c2)CC1 100363187 ZGUNSONXLSTYPT-UHFFFAOYSA-N 550.404 4.835 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 101129814 OFSBTLGXSCNVLQ-CCLVUABDSA-N 625.106 4.840 0 50 KJAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)N(C)Cc2nonc2C)C1 299793721 KDTNQOFLSUIUIG-IBGZPJMESA-N 519.627 4.706 0 50 KJAA COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(O)c(-c3ccc(OC)cc3)c(=O)oc12 1848442647 DHDOUCCVPBSUNI-QFIPXVFZSA-N 553.567 4.836 0 50 KJAA COc1ccc(-c2c(O)c3ccc4c(c3oc2=O)[C@H](c2cc3cccc5c3n(c2=O)CCC5)CC(=O)O4)cc1OC 1857526431 GJHCGVVTMYWCME-FQEVSTJZSA-N 551.551 4.885 0 50 KJAA O=C1CCCN1Cc1nnc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1CC1(c2ccc(F)cc2F)CC1 1875346682 LNKYWNJUTALIGO-QHCPKHFHSA-N 535.595 4.523 0 50 KJAA O=C(c1ccc(-n2ncc3ccccc32)cc1Cl)N1CCO[C@@H](c2cn(C[C@H](O)c3cccc(Br)c3)nn2)C1 2325831734 PERVWGVRNITYEJ-RRPNLBNLSA-N 607.896 4.980 0 50 KJAA c1ccc2c(c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)C2 25557788 UKUYKJMOSBLIEZ-UHFFFAOYSA-N 520.680 4.677 0 50 KJAA C=CS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c(OC)c1 33353131 FERTZPIHTVPQBJ-QGZVFWFLSA-N 601.759 4.788 0 50 KJAA COc1cc(-c2cc(OC)c(OC)c(OC)c2I)c(I)c(OC)c1OC 101020321 QQIJGDULGGKJKG-UHFFFAOYSA-N 586.160 4.614 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2c(OC)ccc3ccccc23)CC[C@H]1N1CCN(c2ccccc2OC)CC1 102706636 GDAKIWLZBHTKSJ-LBNVMWSVSA-N 531.697 4.823 0 50 KJAA COc1cccc(CNC(=O)CN2C(=O)[C@@]3(Nc4ccccc4-c4nc(-c5cccc(F)c5)nn43)c3ccccc32)c1 225402413 PIGQNFTYKOMOJW-JGCGQSQUSA-N 560.589 4.549 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NC[C@H](CC(=O)O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088210 AAZXODZZSYJUBL-URXFXBBRSA-N 546.620 4.533 0 50 KJAA O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCCc1ccc(Cl)cc1 8593341 BYGBPAPEOJNQJU-UHFFFAOYSA-N 510.421 4.657 0 50 KJAA COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCc1ccccc1 97962754 DESYOIQGYUSWLR-QTTRZTASSA-N 560.697 4.836 0 50 KJAA COc1ccc(CN2C[C@@H](COc3ccc(C)nc3)C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cc1OC 200510170 CGBZPSYZFNXTNS-AZGAKELHSA-N 542.680 4.765 0 50 KJAA O=C(Cc1ccccc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 1857800140 OEIXGTOGXWIHLM-UHFFFAOYSA-N 528.055 4.781 0 50 KJAA O=C1NCCCN(C(=O)/C=C/c2ccccc2)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cc4ccccc4o3)C[C@H]12 1875240279 PDQUPOOKXRTRKP-CDYWHHJPSA-N 563.654 4.729 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3nc4c(s3)CCCC4)C[C@@H]21 2100533895 KJPLWUODEBTUMH-PZJWPPBQSA-N 505.640 4.559 0 50 KJAA COc1cncc(-c2cn(C3CCC(C(=O)N[C@@H](CC4CCCCC4)C(=O)OC(C)(C)C)CC3)nn2)c1 2325851789 JJCGZDJMAQURAU-JVPYDEADSA-N 511.667 4.877 0 50 KJAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(c5cc(Cn6cc(CNC(=O)c7cccnc7Cl)nn6)on5)CC4)cc3C2=O)c1 2325899563 KZVYUEFVTRPHSI-UHFFFAOYSA-N 679.137 4.730 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2914261 WLPUDZUOBHGPBO-RISWYLRJSA-N 565.047 4.729 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 2992642 GZQVBTXVZMUGCA-LMSRTUJASA-N 565.047 4.729 0 50 KJAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc(OCc3ccc(F)cc3)c2)c(OC)c1 16393175 QVBULXYCDBVJRK-RUZDIDTESA-N 507.587 4.853 0 50 KJAA CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(Cl)cc1 59620740 SOMAXCDEXAPGIG-UHFFFAOYSA-N 523.998 4.940 0 50 KJAA COc1cc2c(cc1OC)CN(C(=O)[C@@H](Nc1ccc3c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)C(C)C)CC2 150653681 DWLOFRWSHJHGIY-FOPBOCKXSA-N 659.780 4.902 0 50 KJAA biogenic CCOC(=O)[C@@]1(Br)[C@H](c2ccccc2)[C@@](Br)(C(=O)OCC)[C@](C)(Br)N[C@]1(C)Br 245254852 CPKBQOWOKDFJPW-SLOAASDXSA-N 649.012 4.989 0 50 KJAA COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253399206 CROZBFXIENOIOF-WNSROMTISA-N 691.730 4.945 0 50 KJAA biogenic COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)/C=C/c1ccccc1)CCN(C(=O)c1cscn1)CCC(=O)NC[C@H]1CCCN3C1 1875241862 GFBAAHOHZOEVPW-TYBKAHOSSA-N 698.846 4.638 0 50 KJAA CN(C)c1ccc(N2C(=O)[C@H](CC(=O)Nc3c(Cl)cccc3Cl)N(C[C@H]3CCCO3)C2=S)cc1 2307776 VFFWEKANGLVRLB-XLIONFOSSA-N 521.470 4.569 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 8429902 ZHSNFGNWQPWWHL-XXMKCSCWSA-N 535.021 4.720 0 50 KJAA CN(Cc1cccc(OC2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)c1)Cc1nnc(-c2ccccc2)o1 12166960 FVVMOKBJACGCMP-DEOSSOPVSA-N 518.658 4.944 0 50 KJAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NCc3ccccn3)cc12 14742372 OJZBPWVJRXYJMS-UHFFFAOYSA-N 526.597 4.529 0 50 KJAA C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@]1(C)O 96922557 RHABJANPSGWEFC-MRFZJNLZSA-N 530.614 4.899 0 50 KJAA Cc1nn(C)c(=O)c(C(=O)N2CSC[C@@H]2C(=O)Nc2ccc(F)c(-c3cn([C@H]4CCCc5ccc(Cl)cc54)nn3)c2)c1C 2325831332 DZOHUHPQZKJATQ-IZZNHLLZSA-N 622.126 4.528 0 50 KJAA Cc1nn(Cc2cccc(Br)c2)cc1C(=O)N1CCO[C@@H](c2cn(-c3cccc(Br)c3C)nn2)C1 2325845760 QFFUYUDQMUPZQC-XMMPIXPASA-N 600.315 4.868 0 50 KJAA CCOC(=O)C[C@@H](NC(=O)c1cc2c(n(-c3ccccc3OC)c1=O)CC(C)(C)CC2=O)c1ccc(C)cc1 12413167 QOVATQAABCJBKE-HSZRJFAPSA-N 530.621 4.734 0 50 KJAA Cc1ccc(C)c(CN[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc(Cl)c3)C2)c1 32541575 FDWYRAKAOQKJGJ-SXOMAYOGSA-N 520.073 4.777 0 50 KJAA COCO[C@H]1C(=O)[C@]2(C)[C@@H](OCOCc3ccccc3)C[C@@H](OCc3ccc(OC)cc3)[C@@]3(COC(C)(C)O3)[C@H]2C(=O)[C@@]2(O)CC[C@H]1C2(C)C 150663748 XAAJTKMCNGVNAM-RWJAOIOMSA-N 696.834 4.996 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc(O)cc3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253409340 LRGILLGHJCFTIM-OUTSHDOLSA-N 575.662 4.644 0 50 KJAA biogenic CC[C@@H]1Oc2cc([C@@H](C)NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc4ccccc4c3)ccc2NC1=O 2325871654 UATANMZVHMDOEM-FXAGJUNHSA-N 569.683 4.942 0 50 KJAA O=C(c1ccccc1)N1CC2(c3ccccc3)CN(C(=O)c3ccccc3)CC(c3ccccc3)(C1)C2=O 999063 XSOXGYSCAUHDSQ-UHFFFAOYSA-N 500.598 4.744 0 50 KJAA CC(C)N(C(=O)c1ccc(C(=O)NC[C@H](C)NC(=O)c2ccc(C(=O)N(C(C)C)C(C)C)cc2)cc1)C(C)C 12382425 DCJTYAVYBPYCDS-QHCPKHFHSA-N 536.717 4.753 0 50 KJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 226178698 DRALDEYSNGRUOW-FRPDMPBLSA-N 586.800 4.546 0 50 KJAA biogenic Cc1c(-n2c(SCc3nnc4n(C)c(=O)c5ccccc5n34)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 2325715288 ZNMTZICMICOFLT-UHFFFAOYSA-N 610.103 4.572 0 50 KJAA Cc1ccc(N2C[C@H](C(=O)N3CC[C@@H](c4cn(Cc5cc(C(F)(F)F)cc(S(C)(=O)=O)c5)nn4)C[C@@H]3C)CCC2=O)cc1C 2325836191 FZMRARQTVFXJPA-QPTUXGOLSA-N 631.721 4.903 0 50 KJAA O=C(O)c1cccc(NS(=O)(=O)c2ccc(Sc3ccc(S(=O)(=O)Nc4cccc(C(=O)O)c4)cc3)cc2)c1 2836059 ZNESJDOWFDOBRH-UHFFFAOYSA-N 584.653 4.836 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 12509403 ZVEVYCJMOXUDPE-XUZZJYLKSA-N 520.592 4.925 0 50 KJAA CC(=O)N1CCC(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)CC1 1775980848 CSADAOSFSXJYTO-NSOVKSMOSA-N 721.950 4.518 0 50 KJAA C[C@@](Cc1cccc(Br)c1)(NC(=O)[C@H]1CN(C(=O)c2ccc(Cn3cc(-c4cccc5c4C(=O)NC5=O)nn3)cc2)CCO1)c1ccccc1 2325899785 XKLWJMKPLRQKMR-VZWFPNHASA-N 733.623 4.755 0 50 KJAA CC[C@@H]1CCCCN1C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1 11912770 BTLBOYROEYSJLP-DHIUTWEWSA-N 503.643 4.541 0 50 KJAA COC(=O)c1c(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3c2c(C)nn3C)sc2c1CCCCC2 20606494 CANNGVVDLMGJMH-UHFFFAOYSA-N 506.632 4.663 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3nc4ccccc4n3C)cnc2n1CCc1ccccc1 102169840 ILDOCZWJYCJBQX-RUZDIDTESA-N 552.635 4.682 0 50 KJAA Cc1ccc(OCCN2CCN(S(=O)(=O)c3ccc4c(c3)Cc3cc(S(=O)(=O)N5CCN(CCOc6ccc(C)cc6)CC5)ccc3-4)CC2)cc1 150463586 JNYDQBVPWRJFLL-UHFFFAOYSA-N 730.953 4.645 0 50 KJAA CSCC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 245238059 DZHLJYMOQCOYLT-KCMDQZHASA-N 532.065 4.613 0 50 KJAA N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCNC(=O)c1ccc(Cl)cc1Cl 334158327 GZMKNGUNHAJZAF-UHFFFAOYSA-N 540.432 4.518 0 50 KJAA CC(C)CCN1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1775984108 ZDTSJOUPMDNIDG-NVQXNPDNSA-N 596.823 4.608 0 50 KJAA Cc1ccc([C@@H](O)[C@@H](C)n2cc(-c3cnn4c3CN(C(=O)c3cnn(-c5ccc(Br)cc5)c3C)CC4)nn2)cc1 2325835340 JJOKIEPVYGHCPB-NGOKVRLYSA-N 601.509 4.657 0 50 KJAA COC(=O)[C@]1(c2cccc(Br)c2)CCN(C(=O)C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccc(Cl)cc2)C1 2325847649 MWZYDLWBLLGRLT-SSEXGKCCSA-N 624.919 4.864 0 50 KJAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1OC 1232996 DEILRAQMJJDMLD-IBGZPJMESA-N 504.867 4.662 0 50 KJAA CCOC(=O)c1nnn(CC(=O)N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)c1C(=O)OCC 8454966 OTPJPMUYXVMECL-DQFQNKSJSA-N 577.588 4.733 0 50 KJAA O=C1c2cccc(N3CCN(C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1C[C@H]1COc2ccccc2O1 102547456 PXHQNCGJMIFYMC-RJYQMNAMSA-N 530.024 4.525 0 50 KJAA CC(=O)c1ccc2ccccc2c1OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239235527 WCYAYJCZIKECKV-LHUFEDJNSA-N 505.570 4.612 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OC(F)(F)F)cc2)C[C@H]1C 888090106 BMURWWFRZBEXDS-YXUSKKHYSA-N 647.990 4.737 0 50 KJAA CCc1nnc(N(Cc2ccc(OC(F)F)c(OC)c2)C2CC2)n1Cc1cccc(Cn2ccnc2)c1 1875333207 IQRFPALOWQWDDP-UHFFFAOYSA-N 508.573 4.913 0 50 KJAA C[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)C[C@@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1 2325831791 PZYXGJBLQIDCBF-FVJLSDCUSA-N 631.948 4.738 0 50 KJAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1)c1ccccc1 665284 ZCOGANCGHVNRGY-OAHLLOKOSA-N 507.381 4.645 0 50 KJAA CC(=O)Oc1cccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(OC(C)=O)c4)C5=O)cc3C2=O)c1 894470 KXEKXDGKUIUWQG-UHFFFAOYSA-N 560.518 4.805 0 50 KJAA Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O 100397265 GHMLOAUJNIAWRA-TVYSTNIMSA-N 501.808 4.774 0 50 KJAA COc1ccccc1/C=C\C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCc1ccccc1)=C(C)N=2 100871424 KWODEOVZNNVGQD-XICFIFKHSA-N 528.655 4.714 0 50 KJAA CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2sc4c(c2C(=O)OCC)CCCC4)C3=O)sc2c1CCCC2 150392007 YCVFIGAGFORTLM-IBGZPJMESA-N 793.873 4.883 0 50 KJAA COc1ccc(C(=O)[C@H](NCCCNc2ccnc3cc(Cl)ccc23)c2oc(C)cc(=O)c2O)cc1 1776111702 MCENFEBNQAAHHB-DEOSSOPVSA-N 507.974 4.880 0 50 KJAA Cc1c(Br)cccc1-n1cc(CN(C)CCN(C)C(=O)[C@@H]2CC(=O)N(C)[C@H]2c2ccc(Cl)c(Cl)c2)nn1 2325832023 XFKBMVHUSIYHFY-CLOONOSVSA-N 608.368 4.755 0 50 KJAA O=C(CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1F)N[C@@H]1CCN(c2cccc(Br)c2)C1=O 2325843938 UDBBRLNGYSMGBB-HSZRJFAPSA-N 608.917 4.744 0 50 KJAA C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O)c1ccccc1 1145844 BFYHJYWCNGSVLK-FQEVSTJZSA-N 501.608 4.736 0 50 KJAA COCCCN1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(-c5ccc(Cl)cc5)coc4c3)cc2C1=O 1917379 JUMFTWPOECYZBF-UHFFFAOYSA-N 517.921 4.965 0 50 KJAA CCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)N(C(C)=O)c1ccccc1-2 2087190 YWXUWPORVOUYIL-OAQYLSRUSA-N 515.389 4.976 0 50 KJAA CCOC(=O)[C@]1(Cc2ccccc2)C=CN(C(=O)c2ccccc2)[C@@H]2[C@@H]1C2(Br)Br 100696387 RHBCGXBNESURMI-JQVVWYNYSA-N 519.233 4.933 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccccc1OCC(=O)O)CC(=O)O3 254634576 WGDQYZNWTBNEKJ-UWJYYQICSA-N 522.550 4.778 0 50 KJAA biogenic O=c1c(Cl)c(N2CCC(n3nnc(-c4ccc(Cl)cc4)n3)CC2)cnn1-c1ccc(Cl)cc1 1875351639 DANGJEBCYWAYLU-UHFFFAOYSA-N 502.793 4.688 0 50 KJAA Cc1c(S(=O)(=O)N2CCCNC(=O)c3nn(CCC(C)C)c4c3C[C@@H](CC4)NC(=O)CCC2)sc2ccc(Cl)cc12 2100533453 PSVGAPKVMRLBQS-OAQYLSRUSA-N 620.241 4.684 0 50 KJAA O=C(N[C@@H]1CCN(Cc2cn(-c3ccc(Br)cc3F)nn2)C1)c1cnc2c(cnn2Cc2ccccc2Cl)c1 2325836752 UIBDWBLYBGLYLH-OAQYLSRUSA-N 609.891 4.620 0 50 KJAA O=C(NCc1cn([C@@H]2CCCN(c3ccc(Br)cc3)C2=O)nn1)C1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)n2)CC1 2325843325 BMENLZLPAFTVLR-SSEXGKCCSA-N 726.611 4.964 0 50 KJAA COc1ccc([C@H](CNC(=O)c2sc(C)nc2-c2ccccc2)NC(=O)c2coc(C(F)F)n2)cc1 2325876306 QKSGHEZYSSLKBF-SFHVURJKSA-N 512.538 4.954 0 50 KJAA CC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(C)=O)cc4)C5=O)cc3C2=O)cc1 1233029 ZZTQCECTBMBYPE-UHFFFAOYSA-N 556.530 4.924 0 50 KJAA COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(Cl)c2)cc1OC[C@H]1CCOC1 12151765 OOZABRTYXYVZDA-NRFANRHFSA-N 503.020 4.550 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2c(F)cccc2F)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 14979502 VILDUUOFTLLXRN-UQBPGWFLSA-N 525.562 4.950 0 50 KJAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(OC)c(OC)c3)c(N3CCCC3)nc2c1 39430037 ITXFLUYBCZEHIW-XMMPIXPASA-N 505.615 4.682 0 50 KJAA COc1cc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3N2)cc(OC)c1OC 59819386 OZRHYBCLMNBSDU-QPPBQGQZSA-N 559.589 4.527 0 50 KJAA COC(=O)c1sccc1S(=O)(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 102211064 MYFHFKRWTCDXLH-JOCHJYFZSA-N 533.643 4.665 0 50 KJAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccc(OC)c(C)c3OC)C2)cc1 102698525 YBRPPCGQSSBHBM-FTJBHMTQSA-N 546.693 4.720 0 50 KJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 137949876 MFMQLAJBLUGMMX-JIMJEQGWSA-N 516.550 4.623 0 50 KJAA COCCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O 221249449 PRAZQDMVAGLVKR-XHOUGWTJSA-N 707.780 4.811 0 50 KJAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(-c3ccccc3F)cc2)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775979522 WQMNSGBSLSIFDY-RBBQXQBVSA-N 670.786 4.641 0 50 KJAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC[C@H](COc4ccccc4F)C3)cc(c1)-n1ccnc1-2 1857726612 ZUJNXRAIGKMVMU-NRFANRHFSA-N 570.621 4.627 0 50 KJAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1 19951943 CCJQWUIVCZNIPC-UHFFFAOYSA-N 500.020 4.534 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 252522903 BJHGCTNHKSQPSO-XTEPFMGCSA-N 698.883 4.912 0 50 KJAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3cc4c(C)cccc4n3C)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952863336 IIHHBWOSINRFQE-DODOAAEWSA-N 636.749 4.751 0 50 KJAA Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2867127 JSRXHZMESZWTEL-UHFFFAOYSA-N 501.893 4.538 0 50 KJAA COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 9972197 JTLTUZPCWDKXBV-UHFFFAOYSA-N 518.635 4.605 0 50 KJAA O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)Nc1ccc2c(c1)OCCO2 38141533 AMJYDDUQISFTJN-UHFFFAOYSA-N 523.561 4.852 0 50 KJAA O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1)OCc1ccccc1 100814734 XEVAUGFHRFFZGH-IHLOFXLRSA-N 552.627 4.701 0 50 KJAA O=C(CCN1CCOCC1)N1N=C(c2cccc(Br)c2)C[C@@H]1c1ccc(Br)cc1 170619439 ROSLMIKYTPNZEP-OAQYLSRUSA-N 521.253 4.612 0 50 KJAA CCOC(=O)c1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)n1 206238679 IGOOONHBWIMRIG-ZBLYBZFDSA-N 638.743 4.571 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C)cs1 252537084 KGHCQHBVZKWUJK-UWYNZWELSA-N 594.734 5.093 0 50 KJAA CCc1nc(C)c(CN2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)c2ccc(c(OC)c2)Oc2ccc(cc2OC)CNC3=O)[nH]1 1772713234 HYBHMDZUWFHULV-UHFFFAOYSA-N 669.779 4.942 0 50 KJAA COc1ccc(CN2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)cc1C(=O)O 1857702136 AZWVGHIAHZTCOE-YZNIXAGQSA-N 702.834 4.699 0 50 KJAA Cc1cc(C(=O)N2CCN(Cc3cn([C@@H](C)c4ccccc4Br)nn3)CC2)nn1-c1ccccc1Br 2325836102 CQPZTVDBPLBMSF-IBGZPJMESA-N 613.358 4.865 0 50 KJAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(C(=O)[C@H](C)Oc4cccc(F)c4F)CC3)[C@@H]2c2ccccc2OC)cc1 2325848264 CMRXPIWSPRBJET-GKFGHWCMSA-N 607.654 4.605 0 50 KJAA C[C@]1(Cn2cc(C3(O)CN(C(=O)c4cc(F)c(Oc5ccccc5)c(F)c4)C3)nn2)CCCCC1(F)F 2325852939 ZGGGNRNQGWAUKD-XMMPIXPASA-N 518.511 4.908 0 50 KJAA O=C1N[C@@H]2CCCCC23CCN(CC3)C(=O)[C@]2(CC=CCN(c3ccc(Cl)cc3)S(=O)(=O)c3cccc1c3)CCNC2 2325894103 ZLWVBRFZGAQSHN-AKGWNBJDSA-N 611.208 4.756 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4cccc(C)c4C)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 2747678 UHDBFELMGKTUBJ-UAMLYEQYSA-N 584.694 4.621 0 50 KJAA O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)NCc1ccco1 6144416 WOTVOLXXCFCDIW-UHFFFAOYSA-N 551.628 4.651 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 8435216 JWYRMYOEQZBWBU-CYEGBWLXSA-N 507.826 4.759 0 50 KJAA COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)c2ccc(I)cc2)C(Cl)(Cl)Cl)c1 100683913 MTEZCHKXANJRMA-MRXNPFEDSA-N 588.682 4.721 0 50 KJAA CCOc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)c(O)c2)c2c(O)c3ccccc3oc2=O)cc1OCC 253470510 AJROATFWUZFZJT-QFIPXVFZSA-N 547.604 4.891 0 50 KJAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc(OC)c(O)c2)c1O 253496501 IFCRLEABGUHQSE-OAHLLOKOSA-N 535.380 4.529 0 50 KJAA Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N1CCN(Cc2cn([C@H](C)c3ccc(F)cc3Cl)nn2)C(=O)C1 2325830976 WIBKBKCBYFUVLM-GOSISDBHSA-N 602.523 4.791 0 50 KJAA O=C(NCc1ccccc1-n1cc(CN2CCCS(=O)(=O)CC2)nn1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2325832033 XKBYNPIAVYBTKI-UHFFFAOYSA-N 607.161 4.748 0 50 KJAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)NS(=O)(=O)Cc3cccc(Br)c3Br)C2)c2ccccc12 2325844689 OAJAQMQDVOGGBY-MRXNPFEDSA-N 624.351 4.872 0 50 KJAA CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1 2968323 ORKZDPQPRCHWRH-VWLOTQADSA-N 557.651 4.986 0 50 KJAA O=C(Nc1cc(-c2nn(CC(=O)N3CCCCC3)c(=O)c3ccccc23)ccc1N1CCOCC1)c1ccc(Cl)cc1 8666128 CSJHFQKQFVJCTI-UHFFFAOYSA-N 586.092 4.818 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 32617787 VUHJCWNONMNWHV-XOYGFPHKSA-N 513.034 4.888 0 50 KJAA COC(=O)[C@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 334162440 TVLARSIRFSSNNO-HDFRCYICSA-N 505.740 4.707 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCCN2CCCC2=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775984460 VEEZBVTURUBMAE-SVBPBHIXSA-N 721.950 4.662 0 50 KJAA O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(COc2ccc(Br)cc2)o1 1875352062 RTDSEUSRHURAHZ-UHFFFAOYSA-N 511.328 4.977 0 50 KJAA O=C(O)c1ccc(-c2cn(Cc3cccc(C(=O)N[C@@H](c4c[nH]c5cccc(F)c45)C(F)(F)F)c3)nn2)nc1 2325853214 IJACYYQZVPZNKA-QHCPKHFHSA-N 538.461 4.740 0 50 KJAA CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2c2ccccc2)sc(C)c1C 2785719 XCPZZHQHLVUADW-UDWIEESQSA-N 537.667 4.699 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1cccs1 8440629 AHGVZNQCSOJZRK-IMEWXKHHSA-N 511.024 4.773 0 50 KJAA Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1 8441281 VAIDHHVTBNFRDL-QWJUGSESSA-N 506.606 4.914 0 50 KJAA CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 59617022 AKLSWBRLOAPUED-UHFFFAOYSA-N 563.082 4.675 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2[N+](=O)[O-])cc1 145418202 JUWLNDKONDVBOI-SANMLTNESA-N 558.616 4.684 0 50 KJAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 230200836 XPWOMIFNBDIXNV-AFXVXQJMSA-N 508.336 4.894 0 50 KJAA CC[C@@H]1NC(=O)CCCN(C(=O)Cc2cc3c(cc2Cl)OCCO3)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857703504 SKAJAHLADVQLNJ-MHZLTWQESA-N 711.187 4.547 0 50 KJAA C[C@@H]1CC[C@@H]2CNC(=O)C3(CCNCC3)COCC=CCN(c3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccc(Cl)c(c3)C(=O)N2C1 2325894047 QFFNSNYAUPDAKO-RCZVLFRGSA-N 683.193 4.867 0 50 KJAA Cc1c(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 245310395 ISGFSWBIYHMBLB-SMNRVQCRSA-N 501.808 4.774 0 50 KJAA COc1cccc(N=c2[nH]nc(SCC(=O)OCc3cnc(-c4ccc(Cl)cc4)nc3)s2)c1 1875351596 BPHWLPBDVWIRHZ-UHFFFAOYSA-N 500.005 4.658 0 50 KJAA COc1ccc(C(=O)N2CCCCN(C(=O)[C@H]3CC(=O)N(Cc4ccccn4)C3)CCCn3ccnc3-c3cccc(c3)OCC2)c(OC)c1OC 2356136503 XJRVOBYAPQBPEO-LJAQVGFWSA-N 710.832 4.553 0 50 KJAA Cc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)c3cccc4c3c2NC4=O)cc1 2955021 QWHFSWWRFMBEOY-UHFFFAOYSA-N 507.593 4.624 0 50 KJAA CCOC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2OC)c(=O)n1-c1ccccc1OC 3629915 GWQWTVTYUPVVKD-UHFFFAOYSA-N 515.638 4.640 0 50 KJAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3c(Cl)cccc3Cl)c2=O)=N1 35111663 YMQNZCUVAYPXLF-CYEGBWLXSA-N 507.464 4.803 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1 230070970 IESCYUIWYRKYHR-CAOCKLPOSA-N 591.853 4.774 0 50 KJAA COC(=O)[C@H](NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)c1ccccc1 252679659 PTNIEZIDVYVAQH-XZMJRQNISA-N 550.696 4.672 0 50 KJAA COc1ccc2cc1OCCN(C(=O)Cc1c(C)noc1C)CCCCN(C(=O)CCc1ccc3c(c1)OCO3)CCCn1ccnc1-2 2100532877 HTWJMICCVFKFIT-UHFFFAOYSA-N 657.768 4.988 0 50 KJAA COc1ccc(-c2cccc(C(=O)N3CC(NC(=O)C(=O)N4[C@H](C)CCC[C@H]4C)(c4ccc(Br)cc4)C3)n2)cc1 2325830497 KJILXXFTHHXBRW-NHCUHLMSSA-N 605.533 4.777 0 50 KJAA CC[C@@H](NC(=O)c1c(Cn2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)nn2c1CCC2)[C@H](c1ccc(C)cc1)n1cncn1 2325844809 RIWHJSGWHYHVJO-BIMVPBQRSA-N 709.819 4.746 0 50 KJAA COc1ccccc1-c1ccc(C(=O)N2CCC(N3CCC[C@H](CO)C3)CC2)c(N2CCN(c3ccccc3F)CC2)n1 102708359 MGNCEEAYWHPASV-VWLOTQADSA-N 587.740 4.532 0 50 KJAA Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCOCC1 526061586 HCDQWCDANVEBQR-UHFFFAOYSA-N 531.701 4.756 0 50 KJAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(C(=O)c3cccnc3)CC1)Oc1ccc(cc1)OCCNC2=O 1772817061 FWZOAFDLLYSCTI-UHFFFAOYSA-N 640.668 4.514 0 50 KJAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cc(Cl)cc(C(F)(F)F)c2)CC1 1875328294 JYZFDKXFFLJYGE-UHFFFAOYSA-N 500.848 4.524 0 50 KJAA CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)c(F)c2)c1 1875380329 LXMXCGGRKZDNEX-WEVVVXLNSA-N 511.561 4.730 0 50 KJAA C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3cc(S(=O)(=O)Nc4cccc(Cl)c4)c(Cl)cc3Cl)CC2)C1 2325832929 UPLLEJDHSIMESK-ROUUACIJSA-N 601.984 4.710 0 50 KJAA CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N2CCN(Cc3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)C(=O)C2)CC1=O 2325845997 WSMGYRSMMAPDBX-ROUUACIJSA-N 603.938 4.965 0 50 KJAA Cc1ccc(C(=O)N2C[C@H](C)N(Cc3cn([C@@H](C)c4c(F)cc(F)cc4F)nn3)[C@H](C)C2)cc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 2325848650 MRSBHRSIYYBULK-SQDCTEAMSA-N 620.676 4.804 0 50 KJAA Cc1c(Cl)ccc2c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(-c3cccnc3)nc12 2867466 NSXLTXUNWOWIJU-UHFFFAOYSA-N 523.014 4.532 0 50 KJAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 3053147 YAOUWHMZJZUSMT-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA COc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)c(OC)c1OC 170612678 YELFAUAEOZKVLG-JOCHJYFZSA-N 511.372 4.659 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ncc(C)s3)c(=O)cc1[C@H](NC(C)=O)CC2 252536699 JEWNRFUMYHQCMT-FYYLOGMGSA-N 612.774 4.800 0 50 KJAA CCCC(=O)N1CCCCN(C(=O)c2ccc3nnc(-c4cccn4C)n3c2)CCn2ccnc2-c2ccc(OC)c(c2)OCCC1 2356137894 DMQGWEUGWAHCLF-UHFFFAOYSA-N 638.773 4.941 0 50 KJAA CC(C)C[C@@H]1CN(C(=O)/C=C/c2ccccc2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1 2356161163 JJXPWIFOUMPHSV-ITDMNLRKSA-N 654.793 4.722 0 50 KJAA CC(C)C[C@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 2859504 MSSPOGTUKPHSGF-HNNXBMFYSA-N 500.675 4.734 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 3144430 MVESUFUMZSQZGG-UHFFFAOYSA-N 556.687 4.738 0 50 KJAA Cc1nc2cc(N3C(=O)c4cccc(N5CCC[C@H](C(=O)N(C)Cc6ccco6)C5)c4C3=O)ccc2s1 12150751 NKZCOUAPWAWELC-SFHVURJKSA-N 514.607 4.873 0 50 KJAA COc1cc(CNc2cc(C(=O)NCc3cccnc3)cc(S(=O)(=O)Nc3ccccc3)c2)ccc1F 14538664 RMAKXNQQSIRBRV-UHFFFAOYSA-N 520.586 4.572 0 50 KJAA Cn1c(CSCc2ccc(Cl)cc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 16345432 KEZOETBAWTZMCW-UHFFFAOYSA-N 522.527 4.996 0 50 KJAA O=C(NCc1cn(-c2ccccc2Br)nn1)Nc1ccc(Oc2ccc(F)cc2F)nc1 1875351723 GHKLAVSRUWQKED-UHFFFAOYSA-N 501.291 4.817 0 50 KJAA CC(C)(c1cn(-c2c(F)cccc2Br)nn1)N1CCN(C(=O)[C@@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)CC1 2325836486 NWGPJQZEFJBHNY-NFQMXDRXSA-N 626.506 4.651 0 50 KJAA NC(=O)c1c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)sc2c1CCCC2 1776431 BGEXWWNTAUPFRU-CHHVJCJISA-N 510.424 4.708 0 50 KJAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(N[C@H](C)CC(F)(F)F)cc12 14743506 AABLBKAJWXILHG-MRXNPFEDSA-N 506.525 4.793 0 50 KJAA C[C@H](NC(=O)c1cccc(Cl)c1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 59627124 WBDXDZJRKMJZSJ-NSHDSACASA-N 526.819 4.592 0 50 KJAA CCc1cccc(CC)c1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 59758374 GDRIVXQRGBLBJN-UHFFFAOYSA-N 542.654 4.680 0 50 KJAA CC[S@@](=O)[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 77292302 HOPJJYXGUGPOFD-KOSPXSNPSA-N 508.636 4.765 0 50 KJAA in-vitro O=C(/C=C/c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1 200532929 FRZRQKIPUVLXAK-JLHYYAGUSA-N 517.988 4.680 0 50 KJAA COC(=O)COc1cccc([C@@H]2C(C(=O)OC)=C(C)N=C3C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C(O)=C32)c1 888089422 BEPBEYMDGHNJIJ-MYUMJSFVSA-N 612.031 4.760 0 50 KJAA COC(=O)c1c(F)cc(-n2cc([C@@H]3CCN(C(=O)c4ccc(C)c(N5C(=O)[C@@H]6CC=CC[C@H]6C5=O)c4)[C@@H](C)C3)nn2)cc1F 2325830233 CLASINFJJCRURE-TWRVUUBYSA-N 603.626 4.504 0 50 KJAA Cc1nc(C)c(C(=O)N2CCCCN(C(=O)[C@@H]3Cc4ccccc4O3)CCn3ccnc3-c3cccc(c3)OCCC2)o1 2356139291 VTPCFCODTLOLNS-LJAQVGFWSA-N 583.689 4.692 0 50 KJAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 1187763 MVQWUFHLHPKGPI-INIZCTEOSA-N 541.682 4.879 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)c1 12002121 ISVBCSHDORDNKA-VWLOTQADSA-N 529.630 4.834 0 50 KJAA O=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCc1cccnc1 101890172 CNAQGCDXSIKDGG-LITSAYRRSA-N 550.122 4.983 0 50 KJAA COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)C5(c6ccc(Cl)cc6)CCC5)CC4)c3C2=O)c1OC 102687728 RJVWBSYPXCQPPE-UHFFFAOYSA-N 574.077 4.924 0 50 KJAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239173885 OWCWMOYRZUFRIP-LSVLEPRQSA-N 509.389 4.595 0 50 KJAA COC(=O)C[C@@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1ccc(OC)c2ccccc12 263585496 JHTWKOASSUGNIQ-RUZDIDTESA-N 559.615 4.778 0 50 KJAA biogenic CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4c[nH]c5ccccc45)C3)[C@@H]2CCCC(=O)N1 1875240130 JEFMIWAUWGAXOY-LPXFUUTQSA-N 506.691 4.588 0 50 KJAA CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4ccccn4)c3)c3ccccc23)cc1 1070662 ZGAHLNLZYFYAJZ-UHFFFAOYSA-N 538.633 4.582 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(F)cc2)cc1OC 1141498 YSNPYTAZJIHADO-UHFFFAOYSA-N 513.374 4.984 0 50 KJAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl 3051698 FDSIFRWOWHFTSI-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA CCOC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CN(C(=O)Cc2ccsc2)C2CC2)CC1 20918725 GATVRFWWUMTZHU-UHFFFAOYSA-N 513.063 4.962 0 50 KJAA CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2ccc(CC)cc2)NC(=O)N[C@@H]1c1ccco1 138634925 WNACSBZWZGDTBN-XMMPIXPASA-N 530.606 4.505 0 50 KJAA COC(=O)[C@@H](NC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)c1ccccc1 253415193 ZYEWCCLDPCYVGK-CMVGPNDKSA-N 645.753 4.866 0 50 KJAA biogenic CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 253681529 BBNQHOMJRFAQBN-IMZBIUOASA-N 725.788 4.567 0 50 KJAA COc1ccc(CN2CCC(NC(=O)CCCNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)cc1OC 888088838 UBPURTCNQVSIRN-PMERELPUSA-N 702.849 4.853 0 50 KJAA CC(C)=CCN1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772818332 QIUFXPYSGMDGTD-NVQXNPDNSA-N 594.807 4.528 0 50 KJAA CC[C@](C)(c1ccc(F)cc1)n1cc(CN2[C@@H](C)CN(C(=O)[C@@H]3[C@H](C)C=C[C@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)C[C@H]2C)nn1 2325832159 AIPWGQYDBBTLGW-KGPOTWBJSA-N 626.777 4.635 0 50 KJAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 2867551 AYGNEAPLGLWZHX-UHFFFAOYSA-N 517.383 4.784 0 50 KJAA Cc1cccc(NC(=O)COc2ccc(-c3ccc4c(c3)OCO4)cc2CN(C)Cc2nonc2C)c1 14886896 VZLXZMPXWKRDDU-UHFFFAOYSA-N 500.555 4.732 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Br)c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150563421 LBSGBDFVHZNBIW-CRCYZHLCSA-N 637.508 4.755 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3ccccc3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 252527586 CYDOQQAMNQFHQC-PWUYWRBVSA-N 559.663 4.938 0 50 KJAA COc1ccccc1[C@H](CCNC(=O)[C@@H]1Cc2cc(NC(C)=O)ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@H]12)c1ccco1 1848442804 JWGZQAOWWBKGIV-IYKVWWRUSA-N 606.723 4.911 0 50 KJAA O=C([C@@H](Sc1cc(F)ccc1F)c1ccccc1)N1CC(O)(c2cn([C@@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325836550 PEDZXBNURHLYBW-BVAGGSTKSA-N 640.510 4.860 0 50 KJAA COC(=O)[C@]1(c2cccc(Br)c2)CCN(C(=O)C[C@@H](NS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)C1 2325847646 MVFQHJWIHZGNDV-SHQCIBLASA-N 605.938 4.856 0 50 KJAA Cc1nc2cc(NC(=O)c3cc4ccccc4n3CCOc3ccccc3Cl)ccc2n1C(CO)CO 2325861552 TVJCNGCCHSMSQR-UHFFFAOYSA-N 519.001 4.810 0 50 KJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(S(=O)(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 1232071 XCXFPPYCUZPJFJ-UHFFFAOYSA-N 584.741 4.786 0 50 KJAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)c(OC)c3)ncn2c1C(=O)c1cccc2ccccc12 2519872 JQMKZQQYMWVWLJ-UHFFFAOYSA-N 524.529 4.976 0 50 KJAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2c(s/c(=C/c3c[nH]nc3-c3ccccc3)c2=O)=N1 8441752 MOBNVLYXDKAAAA-RJFKIUDMSA-N 537.670 4.634 0 50 KJAA COc1ccc(-c2nc3cc(Cl)ccc3cc2CN(C[C@@H]2CCCO2)C(=O)Cn2nc(C)nc2C)cc1 14971167 LUEHNUOIXOUBEF-VWLOTQADSA-N 520.033 4.980 0 50 KJAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)c1 55133917 PKRSAHABXPHTEF-UHFFFAOYSA-N 509.528 4.832 0 50 KJAA O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 101136978 SVVKRZQAFRVDED-ZQOCDUSVSA-N 566.562 4.877 0 50 KJAA COc1ccccc1[C@H]1[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CCC(=O)N1c1ccc(C)cc1 2325714039 VCOMVLXSLSMWTB-OUTSHDOLSA-N 600.112 4.814 0 50 KJAA COc1cc(OC)cc([C@H]2CCN(c3nnc(-c4nc5cc(Br)ccc5n4C)n3C[C@H]3CCCO3)C2)c1 2325824816 REIRWPORBKABNA-FXAWDEMLSA-N 567.488 4.784 0 50 KJAA Cc1ccc(N(C)C(C)C)c(C(=O)N2CCN(C(C)(C)c3cn([C@@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)CC2)c1 2325835398 KSJVDNYOPNFSSQ-HHHXNRCGSA-N 622.612 4.865 0 50 KJAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1)c1ccccc1 665282 ZCOGANCGHVNRGY-HNNXBMFYSA-N 507.381 4.645 0 50 KJAA O=C1c2ccccc2C(=O)N1c1cc(-c2nc3ccccc3c(=O)o2)cc(-c2nc3ccccc3c(=O)o2)c1 1233578 PXHUDTAIFUYSRD-UHFFFAOYSA-N 513.465 4.824 0 50 KJAA CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OS(=O)(=O)c1ccc2ccccc2c1 2945322 LUWMOYOWQYUECF-UHFFFAOYSA-N 536.469 4.776 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653087 PLLXLGGKWZGILZ-PMERELPUSA-N 700.833 4.908 0 50 KJAA biogenic Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1ccc(N(C)C)cc1 256030798 ZZEMXGOHGZVIBD-NFAPWKBDSA-N 513.638 4.687 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCc3cccc(F)c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088647 KDSVLYSNTOXGKR-QCDSWUKFSA-N 591.680 4.755 0 50 KJAA Cc1cnn(CCC(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)c1 1772817539 OLIYGUGKQYTUKC-SVBPBHIXSA-N 704.923 4.854 0 50 KJAA COc1ccc([C@@H]2[C@H](C(=O)N3CCN(C(=O)[C@H](C)Oc4cccc(F)c4F)CC3)CCC(=O)N2c2ccc(OC)cc2)cc1 2325848300 CXZPRVQJOKORNL-POWPBBJOSA-N 607.654 4.605 0 50 KJAA COc1cccc([C@H]2CCCN(C(=O)c3ccc(Cn4cc([C@@](C)(O)c5ccccc5)nn4)cc3)C2)c1F 2325852661 NYVZGMYSTFXGHM-JHOBJCJYSA-N 514.601 4.750 0 50 KJAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 2907452 DTMFLEVFEJRECV-UHFFFAOYSA-N 505.061 4.948 0 50 KJAA COc1cccc(N2CCN(Cc3cc4ccc(SC)cc4n(C[C@@H]4COc5ccccc5O4)c3=O)CC2)c1 12209639 JFDQZGKYKIYKSR-AREMUKBSSA-N 543.689 4.894 0 50 KJAA CC(=O)n1cc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)c2ccccc21 12243025 VDZKPKXGOOGPHG-UHFFFAOYSA-N 524.596 4.601 0 50 KJAA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 230055957 LMTASRWXQJSKHM-BXTSTYNKSA-N 532.593 4.942 0 50 KJAA Cc1ccc(-c2ccnc(N3C[C@@H]4c5cccc6c5OC[C@]4(CNC(=O)CCc4cccc(c4)O6)C3)n2)c(C)n1 1857725652 HKEQYRLSKHWZSJ-DICHSLLOSA-N 533.632 4.993 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3ccccc3C(F)(F)F)C[C@@H]21 1875242161 LAMWYKVEURDTGC-RBBKRZOGSA-N 540.538 4.811 0 50 KJAA COc1nc(C(=O)N2CCO[C@@H](Cc3cn(-c4cccc(Br)c4C)nn3)C2)cc2ccc(Br)cc12 2325832714 PFABNPWPLIYYFZ-IBGZPJMESA-N 601.299 4.741 0 50 KJAA Cc1c(NS(=O)(=O)c2cc(C(=O)N3CCN([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)C(=O)C3)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 2325838104 FSNKTFIAOVGPQT-AREMUKBSSA-N 755.681 4.678 0 50 KJAA Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1 1122776 JNPPAQQMILNYCB-UHFFFAOYSA-N 500.624 4.696 0 50 KJAA CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2c2ccccc2)sc2c1CCCC2 2785505 SJURYLCBVJIFKO-DEDYPNTBSA-N 549.678 4.653 0 50 KJAA Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1C 2860384 GSBMMVJZLVOQGK-MRXNPFEDSA-N 516.465 4.725 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 6227050 WQGRXXZJRJXBHM-RJFKIUDMSA-N 593.499 4.731 0 50 KJAA Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 13124516 YNXFZBFCFFOKTL-OCCSQVGLSA-N 517.375 4.682 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3nc(-c4ccccn4)cs3)c(=O)cc1[C@H](NC(C)=O)CC2 252538693 NDYSFMLAEUAHDA-ZEQKJWHPSA-N 675.833 5.554 0 50 KJAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1OC 836965 KLPAPBURVHERON-MRXNPFEDSA-N 541.682 4.879 0 50 KJAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 3051649 QIDFRCUOETUSPY-MRXNPFEDSA-N 585.682 4.662 0 50 KJAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)CCC(=O)O)[C@H]3c2ccc(OC)c(OC)c2)cc1OC 8431626 VYQJMTHVOPSRHB-FIIKTCHNSA-N 508.571 4.709 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1CCc1ccccc1 14755699 RUTWUCHLCVUSCB-JXFKEZNVSA-N 518.536 4.936 0 50 KJAA O=C(Cn1cnc2c(I)cc(I)cc2c1=O)Nc1cc(Cl)cc(Cl)c1 100744110 RCYPJKLKONYVDY-UHFFFAOYSA-N 599.981 4.551 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100837934 DXEZVNBAJCFYTB-XSZPGNIMSA-N 535.021 4.720 0 50 KJAA O=C(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 137365745 ODZHXZBXXUFBMH-JQTKOYJDSA-N 610.244 4.579 0 50 KJAA NC(=O)C1=C(N)S[C@]23CCCC[C@]12Oc1c(Br)c(Br)c(Br)c(Br)c1O3 150385744 ITEJAWZFTFSRMP-LSDHHAIUSA-N 619.955 4.919 0 50 KJAA CCOC(CN(CCc1ccccc1)C(=O)CCc1ccc2ccccc2c1NC(=O)[C@H](C)N)OCC 261507804 MMQBNZRKXAGKCX-QFIPXVFZSA-N 505.659 4.529 0 50 KJAA CCOC(=O)CCNC(=O)[C@@H](N(C(=O)CC1(c2ccccc2)CCCC1)[C@H]1C[C@H](Cn2ccnn2)C1)[C@@]1(C)CCN1C(=O)OC(C)(C)C 2325850770 HKQKZVQKWXYIBQ-YPCNWIDOSA-N 664.848 4.625 0 50 KJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 638041 QJQLMZWUMKNORM-UHFFFAOYSA-N 501.583 4.909 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2914400 ZXMDMEUQTDOQGB-YRSDHNRQSA-N 589.069 4.759 0 50 KJAA O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N(CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccccc1)c1ccccc1 247385533 KDCQIZLSYMBHQG-XDZVQPMWSA-N 520.626 4.835 0 50 KJAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)C[C@H]12 248010776 IXMFCGISHNRPLY-DHLKQENFSA-N 526.950 4.809 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(Br)s2)C[C@@H]1C 888089838 KNRSRCXQEIVJAR-FJTGWBNESA-N 648.919 4.663 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)c1nn(C)c(=O)c3ccccc13)CCc1c([nH]c3ccccc13)C2 1857707436 RZXKANHNDBDGLW-UHFFFAOYSA-N 536.632 4.872 0 50 KJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@]1(CO)CCc2cc(Br)ccc2C1 2325822433 XHKAEWGHZVQHNZ-XMMPIXPASA-N 529.822 4.791 0 50 KJAA CCOC(=O)CCNC(=O)[C@H](c1cnn(CC)c1C)N(C(=O)c1cc(C)n(C(C)C)n1)[C@H](C)c1ccc(OCC)cc1 2325839180 LDWFDRHHTMRWRH-MNNSJKJDSA-N 580.730 4.710 0 50 KJAA Cc1c(C(=O)N(CC[C@@H]2CCC(C)(C)CO2)[C@@H](C(=O)NC(C)C)c2cnnn2-c2ccccc2)ccc2cncn12 2325839182 LHPCCEFOGLSEPF-LBNVMWSVSA-N 557.699 4.527 0 50 KJAA CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 3051647 QIDFRCUOETUSPY-INIZCTEOSA-N 585.682 4.662 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 6237882 RGWFKJWBINJETL-MFISQUFLSA-N 597.096 4.923 0 50 KJAA COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)C3)OCO2 14692496 PGEJVRVFUGSAJF-SSEZWIOCSA-N 520.534 4.670 0 50 KJAA biogenic,in-vitro Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2Cc2cccc3ccccc23)n(C)c1=O 57010895 OWQZRRJFITUPSS-UHFFFAOYSA-N 529.644 4.838 0 50 KJAA CSc1ccc2cc(CN(C[C@@H]3COc4ccccc4O3)C(=O)c3ccoc3)c(N3CCOCC3)nc2c1 102455218 BEPZPQYEFZTJCB-HSZRJFAPSA-N 531.634 4.869 0 50 KJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 150634472 IGINDIJYRBOWEZ-IYCJABBDSA-N 678.767 4.984 0 50 KJAA CCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1-c1ccccn1 2422386 ZOYCWERJUQFGMG-UHFFFAOYSA-N 511.243 4.924 0 50 KJAA Cc1nc(C(=O)N2CCN(CCOc3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)CC2)cs1 14992198 RFRHLADPYPPFFR-UHFFFAOYSA-N 518.727 4.743 0 50 KJAA CSc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3sccc3C)c(N3CCOCC3)nc2c1 102625346 FKPVXRZHDQRKJZ-UHFFFAOYSA-N 538.739 4.818 0 50 KJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 239331208 KHJSDOPIQBKNKV-UDZKVIAYSA-N 503.554 4.951 0 50 KJAA O=C(Oc1ccccc1)C1=CC2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]21 250538561 PAZFAZFMXJFSRI-QICZQQQYSA-N 587.415 4.696 0 50 KJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@](O)(CC(=O)[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H](O)[C@@]32O)C1 257348071 BCCTYEHUEJTHPG-DWFRDGESSA-N 506.724 4.665 0 50 KJAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H](CCSC)c2nnc3ccccn23)cc1 824896263 NWHPVMGIEYHOOB-HXUWFJFHSA-N 518.595 4.566 0 50 KJAA biogenic O=C1NCCCCN(C(=O)CCC2CCCCC2)CCCN(C(=O)c2ccccc2)[C@H]2C[C@@H]1N(C(=O)c1cccc3nccnc13)C2 1704340842 NMTYAWITFXTUEV-NYDCQLBNSA-N 638.813 4.845 0 50 KJAA O=C(COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(O)nc2c1)Nc1ccc(Cl)c(C(F)(F)F)c1 2325722044 JGPKXSKKGMDNMN-UHFFFAOYSA-N 517.847 4.559 0 50 KJAA Cc1ccc(F)c(N2CCC[C@H](NC(=O)C(=O)N[C@@H]3C[C@H](c4ccc(Br)cc4)N(C(=O)OC(C)(C)C)C3)C2)c1 2325832669 NZBZZTDUHCBVEQ-WMTXJRDZSA-N 603.533 4.849 0 50 KJAA O=C(NCc1cn(C[C@@H]2[C@H](C3CC3)CCN2C(=O)c2cc3ccc(Br)cc3c(O)n2)nn1)NC1CCCCCC1 2325836240 HFZRQVCDOBRHLG-JYFHCDHNSA-N 610.557 4.757 0 50 KJAA Cc1cc(C)c2c(c1)[C@H](n1cc(CCC3(O)CN(C(=O)c4ccc(-n5nc(C)c(Br)c5C)cc4)C3)nn1)CCO2 2325836384 LEJGFDUSVQVUNV-AREMUKBSSA-N 605.537 4.652 0 50 KJAA COc1cc(Cl)cc2cc(C(=O)N3CCCCNC(=O)[C@@]4(CCCc5ccccc54)NC(=O)CN(CCC(C)C)C(=O)C3)oc12 2356136470 WDWWNPWSELIQTP-UMSFTDKQSA-N 637.177 4.670 0 50 KJAA Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1131108 QTESICWBPSIHGX-UHFFFAOYSA-N 539.057 4.589 0 50 KJAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(-n4cccn4)cc3)c(N3CCCC3)nc2c1 15003637 QDVKFUAYQPEHSI-HHHXNRCGSA-N 511.626 4.851 0 50 KJAA O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2 17545525 ZJWPCCAIGWMVOM-UHFFFAOYSA-N 526.033 4.853 0 50 KJAA CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1 84668739 JFOZKMSJYSPYLN-QHCPKHFHSA-N 615.491 4.767 0 50 KJAA fda COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@@H]54)[C@H]23)cc1OC 238937241 UPYYFINRDNCBPX-RFUGKWGKSA-N 555.077 4.785 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@H](C)Cc3ccco3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088271 DDZSUXZBGUPTGU-PFTPNIEWSA-N 591.705 4.640 0 50 KJAA COc1ccc(-n2c(N)c(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)sc2=S)cc1 1775975841 GVGBJNRXVPDXIA-INIZCTEOSA-N 544.724 4.960 0 50 KJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3c(F)cc(Br)cc3c2=O)cc1 1875354177 CCHNBXWIAABNCT-HSZRJFAPSA-N 535.373 4.685 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H]3CCCN(C)[C@H]3c3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C 2325837256 HKTFEGXHRHGGIV-RNAHPLFWSA-N 622.191 4.776 0 50 KJAA COC(=O)[C@@]1(c2cccc(Br)c2)CCN(C(=O)C[C@@H](NS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)C1 2325847647 MVFQHJWIHZGNDV-SQHAQQRYSA-N 605.938 4.856 0 50 KJAA CCN(CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1cc(Br)c(O)c(OC)c1 1118417 WATQBNCOTPQQEK-JOCHJYFZSA-N 529.431 4.774 0 50 KJAA Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 2841392 XJYVDDKMOFUHRT-UHFFFAOYSA-N 529.247 4.545 0 50 KJAA Cc1nonc1C(=O)N1CCCC[C@@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55243844 LRWLSUFAOFEEAT-XMMPIXPASA-N 524.065 4.817 0 50 KJAA COC(=O)c1nc(NC(=O)[C@H](CC(C)C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C 150653401 ZOCZQBURGGNVEX-UPVQGACJSA-N 652.770 4.880 0 50 KJAA biogenic O=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1 245227337 CXRQGUKYOXPLBJ-PVTBSVONSA-N 682.689 4.512 0 50 KJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3OC(C)=O 257347548 KTOYRTMQPLELSO-FOMRVDHISA-N 504.664 4.887 0 50 KJAA CCOC(=O)[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2OC)C[C@]1(C)C(F)F 1875347299 STQQEGSELJQHQT-FFBVMRPSSA-N 528.596 4.781 0 50 KJAA Cc1cc(=O)cc(C)n1C[C@@H](C(=O)N1CCN(C(C)(C)c2cn([C@H](C)c3c(F)cc(F)cc3F)nn2)CC1)c1ccccc1 2325831474 IIXJUVPRNHSUCI-YIXXDRMTSA-N 606.693 4.947 0 50 KJAA Cc1cc(N2C[C@H](C(=O)N3CC[C@@H](c4cn(Cc5cc(-c6ccccc6)n[nH]5)nn4)C[C@@H]3C)CC2=O)ccc1Br 2325832119 ZGLBAZZEAAJQLU-MDNUFGMLSA-N 602.537 4.935 0 50 KJAA C[C@@H]1CC[C@H](C(=O)N2CCOC[C@@H]2c2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 2325835701 ROVPWFRODKPHDO-CLBGNORPSA-N 602.906 4.979 0 50 KJAA CCc1nn(CC(=O)N2CCC[C@](O)(c3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)CC2)c(=O)c2cc3sccc3n12 2325836790 VFDDVOLWJCMUSN-AREMUKBSSA-N 620.950 4.714 0 50 KJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12374902 FCDAFKFCRCAGPB-SDCRINRVSA-N 503.569 4.863 0 50 KJAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3c(F)cccc3F)cc12 14746324 GMHDFYUIDBXIMK-DOTOQJQBSA-N 500.546 4.877 0 50 KJAA CC(C)(C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C 100052810 PLXCBOJERHYNCS-IFLJBQAJSA-N 600.746 4.764 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)NCCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2 253535978 ZZEPJVBOHSXQDY-AHKZPQOWSA-N 591.705 4.642 0 50 KJAA COc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nn2-c2ccccc2)cc1 1875325496 ZOBYKWNUHUAEKQ-UHFFFAOYSA-N 504.612 4.877 0 50 KJAA C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)N4CC(F)(c5cn([C@@H]6CCCN(c7ccc(Br)cc7)C6=O)nn5)C4)cn1c23 2325835444 LKRHGVFTCQHMFF-BXKMTCNYSA-N 637.485 4.691 0 50 KJAA Cn1c(C(=O)N2CC(C)(c3cn([C@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)C2)c(Br)c2ccccc21 2325847951 WXFDSFIIKHMQSL-FQEVSTJZSA-N 612.326 4.687 0 50 KJAA Cc1ccc([C@H](O)Cn2cc([C@H]3COCCN3C(=O)c3ccc(-c4ccccc4C(F)(F)F)o3)nn2)cc1 2325852679 OGEZFLGRGOCJEK-DHIUTWEWSA-N 526.515 4.813 0 50 KJAA O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1c(Br)cc2nc(O)oc2c1Cl 2325870552 CZWZDYASAKNQBM-UHFFFAOYSA-N 585.285 4.578 0 50 KJAA CCOC(=O)C1=C(C)N=C2S[C@@H](Cc3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(OC)c(OC)c1 974088 WYGXEVQGKPYDCV-UNMCSNQZSA-N 545.455 4.901 0 50 KJAA O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)c1)C2=O 1233577 XCCGGILSRMWXKJ-UHFFFAOYSA-N 504.454 4.778 0 50 KJAA Cc1ccc(C(=O)O)cc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cc(C(=O)O)ccc3C)C4=O)cc2C1=O 2934294 KYMNZLDIKMRHLJ-UHFFFAOYSA-N 588.528 4.532 0 50 KJAA CCOc1ccccc1N1CCN(Cc2ccc(C(=O)N[C@H](C)c3cccc4ccccc34)c(=O)[nH]2)CC1 23340549 ZJDDSODOESXWOT-JOCHJYFZSA-N 510.638 4.740 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccccc1Cl 36089872 PRWMFUOOXYTBFI-OBXYEHHASA-N 507.826 4.759 0 50 KJAA COc1ccc(C(=O)c2coc3ccc(OCC(=O)N4CCc5cc(OC)c(OC)cc5C4)cc23)cc1 170625295 OMZHWOMMSBFRDB-UHFFFAOYSA-N 501.535 4.653 0 50 KJAA CCOC(=O)N1CCC(n2c(SCC(=O)Nc3cc(Cl)c(OC)cc3OC)nc3ccsc3c2=O)CC1 206592987 DPAAMQFVLHBPII-UHFFFAOYSA-N 567.089 4.653 0 50 KJAA O=C(Oc1ccccc1)C1=C[C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@H]1[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]21 250538558 PAZFAZFMXJFSRI-PNVZSLSMSA-N 587.415 4.696 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2n1C 252523153 BZGRLOREPIUFKS-GISFJUMFSA-N 655.796 4.935 0 50 KJAA O=S(=O)(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1cccc2cccnc12 299797446 NVGWRMJZPCUBDU-IBGZPJMESA-N 549.600 4.584 0 50 KJAA CC(=O)N[C@H](CC(=O)N1CCC[C@H](OCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)C1)c1ccc(C)cc1 1875347053 PTWADFKMEJORAI-JYFHCDHNSA-N 544.483 4.717 0 50 KJAA Cc1nn(C)c(=O)c(C(=O)N2CSC[C@H]2C(=O)Nc2ccc(F)c(-c3cn([C@H]4CCCc5ccc(Cl)cc54)nn3)c2)c1C 2325831333 DZOHUHPQZKJATQ-UIOOFZCWSA-N 622.126 4.528 0 50 KJAA C[C@@H]1CC[C@H](C(=O)N2CCO[C@H](Cc3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)C2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 2325846003 WYWGCVDPHATINR-SPQOQFSGSA-N 616.933 4.849 0 50 KJAA CCc1ccc(/C=C/c2cc(C(=O)NC[C@@H]3CN(C)CCN3C)c3cc(Br)ccc3n2)cc1 2325855754 NSWHAUSDODGTCV-BDTMADQZSA-N 507.476 4.706 0 50 KJAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 2875990 FMTILYUUNWQRPB-UHFFFAOYSA-N 522.364 4.661 0 50 KJAA CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Br)ccc2Cl)CC1 12381901 ZVGDOAYXQIEXFH-UHFFFAOYSA-N 523.884 4.534 0 50 KJAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)c1 59630850 IRHHOMAWESLTMU-UHFFFAOYSA-N 581.672 4.866 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 100595318 GHLPZUWLNFSYIJ-KYRGTEIWSA-N 537.641 4.750 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257348272 DATLSYWCILADOV-MHTYZAJJSA-N 504.664 4.887 0 50 KJAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)c1ccc3[nH]ccc3c1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704321131 DHNFCWWDSMEVLG-RWSKJCERSA-N 723.904 4.738 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCNC[C@@H]1c1ccc(C(C)(C)C)cc1 2325848659 NAKREFKIQPVGQF-GDLZYMKVSA-N 601.773 4.678 0 50 KJAA C[C@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C 12383986 NXELGNARXNEQHE-NSHDSACASA-N 515.920 4.848 0 50 KJAA CCOC(=O)COc1c(/C=C/c2cc(C(F)(F)F)nc(=O)n2Cc2ccccc2F)cccc1OC 12413383 DRMNJTWMKCDLMX-VAWYXSNFSA-N 506.452 4.570 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1 33759099 KRVSOOQBQHMCFN-GOOXQAOHSA-N 510.681 4.817 0 50 KJAA COc1cc(C[C@H](C)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)ccc1O 102371582 KACGIUXKKMUSDE-IBGZPJMESA-N 553.581 4.969 0 50 KJAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2cc(OC)c3c(c2OC)OCO3)c1O 253496472 FKOHXOJKMWWBBP-CQSZACIVSA-N 593.416 4.561 0 50 KJAA Cc1cn(Cc2nnc(-c3ccc(Cl)cc3)o2)c(=O)n(Cc2ccc(Cl)cc2C(F)(F)F)c1=O 263639855 METNQAWBIJVISB-UHFFFAOYSA-N 511.287 4.791 0 50 KJAA CCOC(=O)N[C@H](C(=O)c1ccc(C)cc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 1857800886 ZRJJBBIJOXOYOY-GJZUVCINSA-N 545.057 4.853 0 50 KJAA O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CCCN(C(=O)C[C@@H](NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2Cl)C1 2325834898 XRCBYHMEFAEPTQ-CCIIEHSASA-N 616.995 4.715 0 50 KJAA C[C@]1(c2ccc(F)c(F)c2)C[C@@H]1C(=O)N1CC(NC(=O)CN2C(=O)CSc3ccccc32)(c2ccc(Br)cc2)C1 2325847203 BMDVYSGPFUFYDX-ONOMSOESSA-N 626.523 4.998 0 50 KJAA Cn1c(C(=O)N2Cc3ccccc3[C@@H](NC(=O)c3cc(Br)ccc3F)C2)cc(=O)c2ccccc21 2325876458 WDFUWJUXFBEMIS-QFIPXVFZSA-N 534.385 4.567 0 50 KJAA CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 1063254 UAXACPVGOCOXBG-UHFFFAOYSA-N 542.876 4.970 0 50 KJAA COc1ccc(O[C@@H](NC(=O)c2ccc(C)cc2)C(Br)(Br)Br)cc1 1232314 LBPBRQCBPCDVSR-MRXNPFEDSA-N 522.031 4.977 0 50 KJAA biogenic CNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 8857508 IHEDSNPQMSCTSI-UHFFFAOYSA-N 503.573 4.646 0 50 KJAA CC[S@](=O)[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 77292305 HOPJJYXGUGPOFD-JZMWQPORSA-N 508.636 4.765 0 50 KJAA in-vitro COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2Cl)c2ccc(C)cc2)cc1OC 100183214 BSTXSNMNBMSFOR-UHFFFAOYSA-N 549.114 4.911 0 50 KJAA CCOC(=O)c1sc(N2C(=O)[C@H]3[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)N(c4ccccc4)O[C@H]3C2=O)c(C(=O)OC)c1C 150656344 ASKBTZIWPQXAHJ-OYUWMTPXSA-N 676.725 4.839 0 50 KJAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1 1857799661 RIJWZMRZIBFMFM-UHFFFAOYSA-N 566.687 4.865 0 50 KJAA Cc1c(Br)cc(S(C)(=O)=O)cc1C(=O)N1CCC[C@H](OCc2cn(-c3cc(Cl)cc(Cl)c3)nn2)C1 2325836659 RKQBWJDPRVXROB-IBGZPJMESA-N 602.338 4.870 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1cccc3c1OCCO3)CCCCN(C(=O)c1cc(-c3ccccn3)[nH]n1)CCn1ccnc1-2 2356134642 WBIZVAGWHAIDFG-UHFFFAOYSA-N 677.762 4.963 0 50 KJAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)c(OCC(=O)Nc2ccccc2C)c(OCC)c1 1141880 PQOJBTMWMDUMGQ-QFIPXVFZSA-N 562.486 4.530 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1 16691651 VWBSZCVRWKKAGD-UHFFFAOYSA-N 503.418 4.990 0 50 KJAA COc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(C)cc3)CC2)cc1 1857800084 ISFDFZRQNRJARS-UHFFFAOYSA-N 523.636 4.515 0 50 KJAA COCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)nnc12 1875252512 VJDHRAAFKFJSCG-AWEZNQCLSA-N 556.620 4.602 0 50 KJAA CN1C(=O)C[C@@H](C(=O)N2CCN(C(C)(C)c3cn(-c4ccc(Br)cc4Cl)nn3)CC2)[C@H]1c1cccc(Cl)c1 2325831568 KDZOJHLZQNBNDR-CJFMBICVSA-N 620.379 4.936 0 50 KJAA Cc1cc(Br)cc(C)c1S(=O)(=O)NC(=O)[C@H](CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1 2325841604 AVVWXNNYHIOMMD-GOSISDBHSA-N 545.883 4.833 0 50 KJAA CCn1cc(NC(=O)c2ccc(OC)c(COc3ccccc3Br)c2)c(C(=O)NCC(C)C)n1 2800454 KHNJWGIFROLXDX-UHFFFAOYSA-N 529.435 4.891 0 50 KJAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)c1 11908930 BMPNXOBVMFABOW-NDEPHWFRSA-N 516.642 4.678 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)C2 42877077 OFDWKHIQKPKRKY-DSASHONVSA-N 536.577 4.958 0 50 KJAA biogenic,in-vitro Cc1c(NC(=S)N[C@@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 100683448 YMJGBXLKWDYQTP-LJQANCHMSA-N 591.746 4.660 0 50 KJAA CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C[C@H]2C(=O)O 382676983 WFYRHFUGQLHITR-DEOSSOPVSA-N 506.599 4.969 0 50 KJAA CCOc1ccc(-c2cn(CC3(O)CC(NC(=O)c4cccnc4Oc4ccc(Br)cc4)C3)nn2)c(F)c1F 2325831367 FVNOGMMLJZSLQE-UHFFFAOYSA-N 600.420 4.895 0 50 KJAA COc1ccc([C@H](CNC(=O)[C@@H]2C[C@H]2c2cccc(Br)c2)NC(=O)[C@@H]2CC[C@H](C)S2)cc1 2325876864 COCPYHQYNROLIP-SIOFMKSISA-N 517.489 4.819 0 50 KJAA Cc1cc(C(F)(F)F)n2nc(C(=O)N3CC(=O)N[C@@H](C(C)C)c4nc(c(C)o4)C(=O)N[C@H](C)c4nc(cs4)C(=O)N[C@H](Cc4ccccc4)C3)cc2n1 2356135275 WWELTMKABCHDOG-VVDSWQSDSA-N 751.792 4.611 0 50 KJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Br)c1 623583 KMIHINREVQCGTN-UHFFFAOYSA-N 552.425 4.891 0 50 KJAA Cc1cc(C)n(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(=O)n1 1189133 FKILJXQZRAERKD-INIZCTEOSA-N 505.210 4.554 0 50 KJAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2I)C(Cl)(Cl)Cl)cc1 3137481 JNYJBGMLDTZZPU-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 101128305 BZSIJMHSFQQFDM-NULZLWRNSA-N 584.650 4.525 0 50 KJAA NC(=O)C1=C(N)S[C@@]23CCCC[C@@]12Oc1c(Br)c(Br)c(Br)c(Br)c1O3 150385741 ITEJAWZFTFSRMP-CABCVRRESA-N 619.955 4.919 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccccc3F)C2)cc1 170618315 YUHMEBSCOZUTSB-HSZRJFAPSA-N 522.023 4.781 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCO[C@H](c4ccccc4)C3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253407399 JVSVIUWUVMAFQS-NKLKELLJSA-N 629.754 4.900 0 50 KJAA biogenic Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2c1C(=O)[C@@]1(C)C(=C2)Oc2c(-c3ccc4c(O)nc(N)nc4n3)c(O)c(C)c(O)c21 1848442708 GLFDXLLXLSAMPS-LJAQVGFWSA-N 618.528 4.979 0 50 KJAA CC[C@@H]1NC(=O)CCCN(C(=O)CCc2ccc(OC)c(OC)c2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857703808 SJMFBGRSVIZJBB-NDEPHWFRSA-N 692.785 4.530 0 50 KJAA CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 1875335155 UNSPMVWQFLUMAI-UHFFFAOYSA-N 534.085 4.557 0 50 KJAA C[C@H]1CN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)C[C@@H](C)N1Cc1cn([C@@H](C)c2ccc(Br)cc2F)nn1 2325831794 QAHSVTOLBZRWCA-WIACKDNISA-N 676.591 4.831 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H](c3c(F)cccc3F)N3C[C@H](C)O[C@@H](C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325837177 FJFJKSKKPQWGOM-LRZFZUCMSA-N 688.197 4.821 0 50 KJAA CCC[C@H]1CN(C(=O)c2cc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2C)CCN1Cc1ccccc1 2325848620 LLOFOAHJEABZLS-NDEPHWFRSA-N 601.773 4.720 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1cnc(-c3ccccc3)n1C)CC(=O)N[C@H]2C(C)C 2356138944 SSWXOKZODFRSPJ-AUUGNALLSA-N 708.845 4.641 0 50 KJAA O=C1c2ccccc2C(=O)N1C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626762 URTFQXGKDAQQFG-HNNXBMFYSA-N 528.200 4.977 0 50 KJAA C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O 18007499 BPYKTIZUTYGOLE-IFADSCNNSA-N 584.673 4.531 0 50 KJAA endogenous,in-man CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 100720299 RSJKVCHDBYPGIZ-MRXNPFEDSA-N 570.667 4.907 0 50 KJAA COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 150385511 XWGREDFFIRGWCQ-KBKYJPHKSA-N 765.588 4.993 0 50 KJAA O=C(c1ccc(=O)n(-c2cccc(Br)c2)c1)N1CCC(O)(Cn2cc(-c3cc(Cl)cc(Cl)c3)nn2)CC1 2325836432 MKPQDDHIOQUNQB-UHFFFAOYSA-N 603.304 4.833 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)Nc4cc(C)c(C)cc4Br)cc3)c(=O)n2[C@@H]1c1ccccc1 150349144 BBNXWUOFCXFGSJ-YIECNSLDSA-N 646.563 4.805 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(C(C)C)cc2)C[C@H]1C 888090543 HTFXINVAJQNGLA-QUOLKZGZSA-N 606.075 4.962 0 50 KJAA COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(NC(N)=O)ccc3Cl)ccc2OC)cc1Br 1875350472 OLPKHZKPQKYTHT-UHFFFAOYSA-N 583.848 4.663 0 50 KJAA CCOC(=O)c1c(NC(=O)CN2CC[C@](C)(c3nc(-c4ncccn4)no3)C2)sc(Br)c1-c1ccccc1 1875350773 AAIOXARBEWCHMI-SANMLTNESA-N 597.495 4.796 0 50 KJAA CN1C(=O)N[C@@](C)(c2ccc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc4ccccc4c3)cc2)C1=O 2325871595 RHQURKVAOICEGR-FRDWYVIJSA-N 524.621 4.649 0 50 KJAA Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)C(C)C)c1 1132493 BHOSIKQFAJJHIV-FQEVSTJZSA-N 534.455 4.883 0 50 KJAA CCOc1ccccc1N1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(c3ccccc3OCC)C4=O)cc2C1=O 1207464 SNCATXKYYWKNMV-UHFFFAOYSA-N 596.617 4.918 0 50 KJAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)NC[C@H]1COc2ccccc2O1 11783649 RJGOGJNGYDWNFL-QHCPKHFHSA-N 530.646 4.736 0 50 KJAA O=S(=O)(c1cccs1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1 12245325 ZKGYUUVGXCPLGV-GOSISDBHSA-N 514.650 4.776 0 50 KJAA O=C1[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)[C@@H]2C(=O)N1OCc1ccccc1 216120593 MAAOITAGYHEUEQ-QOVKHFAKSA-N 544.045 4.578 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOc1ccc(OC)cc1 253406920 JKJJLIKNMQBFFN-VGASRGCDSA-N 647.769 4.893 0 50 KJAA biogenic COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](OC(C)=O)[C@]12C)[C@]1(C)CCC(=O)C[C@@H]1C[C@H]3OC(C)=O 257347550 KTOYRTMQPLELSO-SZIMJTSYSA-N 504.664 4.887 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc(OCc3ccccn3)c2)C[C@H]1C 888089168 MHWIBUHYSDWXOB-MXXCRXJNSA-N 671.106 4.813 0 50 KJAA O=C(O)c1ccc2c(c1)OCCN(C(=O)c1cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc1Cl)C2 1875351474 XLFLBMZHBKYWAI-UHFFFAOYSA-N 554.930 4.893 0 50 KJAA COc1cccc(-n2c(=O)c(C(=O)N3CCC[C@](O)(c4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)CC3)c(C)n2C)c1 2325831282 CWBYMZWXXIMXCY-HHHXNRCGSA-N 605.910 4.548 0 50 KJAA COC(=O)[C@H](Cc1ccc(Cl)cc1)n1cc(CN2[C@@H](C)CN(C(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)C[C@H]2C)nn1 2325831556 JZXYRHYVNIRJTJ-LZBZAAENSA-N 662.018 4.921 0 50 KJAA COC(=O)[C@@H](Cc1ccc(Cl)cc1)n1cc(CN2[C@@H](C)CN(C(=O)[C@H]3CCCN3C(=O)c3cc(Cl)ccc3Cl)C[C@H]2C)nn1 2325831558 JZXYRHYVNIRJTJ-XNGOEPGBSA-N 662.018 4.921 0 50 KJAA COc1cc([C@H](C(=O)Nc2c(C)cccc2C)N(Cc2ccco2)C(=O)c2ccc(-n3cnnn3)cc2)ccc1O 718701 CHFAWMCSAGULHD-MUUNZHRXSA-N 552.591 4.609 0 50 KJAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(Br)c3)n2-c2ccccc2)c1 2890794 ZMUCXBXEJJXWJI-UHFFFAOYSA-N 536.455 4.999 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccccc1OC 103603428 YOAFDXYYRPEEGK-XSZPGNIMSA-N 579.472 4.829 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCCCCc3nnc4ccccn34)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088273 DLAGKJUVOJMCIY-FOPBOCKXSA-N 670.811 4.871 0 50 KJAA C[C@@]1(C[C@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)NC(=O)NC1=O 2325838650 VPFOJRTYQKCIMK-PBBNMVCDSA-N 615.539 4.982 0 50 KJAA CC[C@@H]1C=CC=CC[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@H](C)[C@@H](C[C@@H]1O)O[C@]1(CC[C@H](C)[C@H](C[C@H](C)O)O1)[C@@H]2C 2332922365 SCVGLVGTMYJVOI-CZXNLSJOSA-N 807.075 4.853 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)cc2)cc1OC 59620540 OVKZHJRNISHNFG-UHFFFAOYSA-N 551.665 4.844 0 50 KJAA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1 239235413 VXFFLTJFIBTXPK-QWQRAZBHSA-N 503.554 4.951 0 50 KJAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)cc(c1)-n1ccnc1-2 1857726051 UYJNDKIAGXZFPY-UHFFFAOYSA-N 606.601 4.699 0 50 KJAA COC(=O)[C@@H](NC(=O)c1ccc(C)cc1-n1cc([C@@H](O)c2ccc(Cl)cc2)nn1)c1ccc(C)c(C)c1 1875340625 KWBHBXKFXXUBOZ-UIOOFZCWSA-N 519.001 4.572 0 50 KJAA CNC(=O)c1ccc(N(C(=O)C2CC2)[C@@H](C(=O)NC(C)(C)C)c2cccc(Oc3ccccn3)c2)c(OC)c1 2325823242 LHPRUGRETKIFDS-AREMUKBSSA-N 530.625 4.641 0 50 KJAA O=C(NCc1ccc(-n2cc(Cn3ccnc3CN3CCOCC3)nn2)cc1)c1ccc2nc(-c3ccc4ccccc4c3)[nH]c2c1 2325830975 WFGOJQULEUCKGK-UHFFFAOYSA-N 623.721 4.971 0 50 KJAA Cc1cc(C(=O)N2CC[C@H](c3cn(C[C@@H](O)c4cccc(Br)c4)nn3)C2)nn1-c1ccccc1Br 2325831241 CDWPSQFAVIZEKA-MHECFPHRSA-N 600.315 4.661 0 50 KJAA NC(=O)c1c(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)sc2c1CCCC2 1746972 PPKGXNXDOHKMIZ-OVCLIPMQSA-N 510.424 4.708 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4cccc(C)c4C)c3)c(=O)n2[C@H]1c1ccccc1 2108786 BTEAWMYAGGWTHO-PKYOQBLNSA-N 554.668 4.613 0 50 KJAA O=C(Nc1ccc(N2CCOCC2)c2nonc12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2782759 HNMHZDASKSIACA-UHFFFAOYSA-N 549.922 4.755 0 50 KJAA CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1 12411089 JSSJSBSAPODETA-UHFFFAOYSA-N 507.412 4.887 0 50 KJAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C[C@H]2C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N2C1 1704318527 OYZIMQLIUZUXSO-DZXSGGIZSA-N 652.796 4.519 0 50 KJAA Cc1ccc(-c2ccnc(N3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)n2)c(C)n1 1857741353 OTPKLIPCLISVPT-QIYWLHNSSA-N 546.760 4.940 0 50 KJAA CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1C(C)C 2867004 YIZISZPBLWRKIL-UHFFFAOYSA-N 516.465 4.845 0 50 KJAA C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 20572301 IVOBRLADKBXXIY-ZDUSSCGKSA-N 501.026 4.871 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 101129366 PBDZJODOPNPKOA-KAEGSSFASA-N 622.740 4.556 0 50 KJAA COc1cc(CN2C(=O)c3cccc(N4CCN(C/C(C)=C/c5ccccc5)CC4)c3C2=O)cc(OC)c1OC 101781185 QTCYLFBQUXKKBO-OQKWZONESA-N 541.648 4.734 0 50 KJAA COc1cc([C@@H](O)[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]([C@H]3CO[C@@H]([C@H](O)c4ccc(O)c(OC)c4)CO[C@H]3c3cc(OC)c(O)c(OC)c3)CO2)ccc1O 150352473 LXZQSRKEZKPRBC-ALJLHIFASA-N 810.846 4.873 0 50 KJAA biogenic CCOc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)cc1OCC 169753044 YLFZEWAJJMOREK-UHFFFAOYSA-N 513.436 4.989 0 50 KJAA Cc1ccc(S(=O)(=O)NC(=O)NCc2c(Cl)cccc2O[C@@H]2C[C@@]3(C(C)C)CC[C@@]2(C)O3)cc1 221671873 OPXMGVHZCQCBFH-QLBJFCOMSA-N 507.052 4.952 0 50 KJAA Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3OS(=O)(=O)c3ccccc3)[C@H]2C1=O 245312827 XPIBMGMTTNTAFQ-OZNIXHKMSA-N 540.597 4.814 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(-c2ccco2)n[nH]1 888089794 INHGQMPYIVYCOQ-BZWCRFLISA-N 630.702 4.706 0 50 KJAA COc1ccc(C)cc1-n1cc(C(=O)N2C[C@H](C)N(Cc3cn(CCc4ccc(OC(F)(F)F)cc4)nn3)[C@H](C)C2)ccc1=O 2325836020 AEFYJIKTKXMKHW-ZRZAMGCNSA-N 624.664 4.622 0 50 KJAA COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(C(=O)[C@H](C)Oc4cccc(F)c4F)CC3)CCC(=O)N2c2ccc(OC)cc2)cc1 2325848301 CXZPRVQJOKORNL-QABAHCOQSA-N 607.654 4.605 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1 1168054 FEOBSVLIZUHJGY-UHFFFAOYSA-N 536.391 4.524 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12126033 FWGHUVNYIWCZMF-QFIPXVFZSA-N 515.653 4.526 0 50 KJAA COc1cc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc([C@@H](C)O)cc4)c3N2)cc(OC)c1OC 169619786 TWHFVTXZZJWQBI-MPKWNAGQSA-N 520.508 4.875 0 50 KJAA CC(=O)Nc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c1 226774018 IBMJMEJPOIQNGW-GYHMKYFYSA-N 521.011 4.746 0 50 KJAA COc1cc(OC)c(C(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)cc1OC 239762103 CKVAGIAHKCFDSG-XMMPIXPASA-N 511.372 4.659 0 50 KJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 253619503 VKXXPYARELKQOY-AVTKBCNCSA-N 506.680 4.679 0 50 KJAA C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C 255287863 ZVFCKHLBNXUAAD-DQGOMBRUSA-N 588.826 4.543 0 50 KJAA biogenic,in-vitro CCN1CCN(C(=O)c2cc3ccccc3o2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725843 PLAXTWVRNWRODT-HSZRJFAPSA-N 629.758 4.707 0 50 KJAA CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(C)cc3)CC2)cc1 1857800083 HFGXBZURAPEDEB-UHFFFAOYSA-N 537.663 4.905 0 50 KJAA Cc1c(-n2c(SCc3nnnn3-c3ccccc3)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C 2325717506 RAGKAFPUYIRXGI-UHFFFAOYSA-N 600.506 4.763 0 50 KJAA Cc1c(NC(=O)c2cccc(NC(=O)N[C@H]3CN(Cc4ccccc4)C(C)(C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325850057 KPWPUYXQTNSYRS-AREMUKBSSA-N 552.679 4.911 0 50 KJAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)cc1 2921622 YACLTBLKHLRGEI-UHFFFAOYSA-N 599.698 4.574 0 50 KJAA O=C(Nc1ccccc1C(=O)O)N[C@H](OC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl 19800791 FMJVIZOBHMUKMU-OAHLLOKOSA-N 510.555 4.822 0 50 KJAA CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19898314 RZALXTGXYWHDDL-FDJWOJMMSA-N 502.611 4.798 0 50 KJAA COc1ccccc1CCC(=O)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 22853141 LLERZYQJGBEDIY-LJAQVGFWSA-N 542.724 4.658 0 50 KJAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)c(Cl)c4)c(=O)n32)cc1 26687491 AYNWNRKCRRKMFY-PZDOZLBDSA-N 517.434 4.502 0 50 KJAA N=c1n(-c2ccccc2)c(O)c(C(c2ccc3c(c2)OCO3)c2c(O)n(-c3ccccc3)c(=N)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1 150506427 BWFPQGQZXICKAK-UHFFFAOYSA-N 690.716 4.849 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCN(c4ccccc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653641 SDGKULSVOISKDF-JDXGNMNLSA-N 660.837 4.745 0 50 KJAA biogenic CC(=O)O[C@H]1C[C@@H]2[C@H](C[C@H]3[C@H]4CN5C[C@H](C)CC[C@H]5[C@H](C)[C@H]4CC[C@]32O)[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]12 252694073 HXCNNBUQYOTILV-RENNQKRKSA-N 515.735 4.820 0 50 KJAA biogenic CCCc1nc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@H]3C2)cs1 952861675 DXCHLNLNIVZNIU-LADGPHEKSA-N 535.666 4.759 0 50 KJAA C[C@H](CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 1857525687 WSTKGNAYSQFSDX-LMMCOYGGSA-N 622.847 4.904 0 50 KJAA Cc1cc(C)c(N2CC[C@@H](OC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C2=O)c(C)c1 2325843805 QJBHYKOUSTXABY-AREMUKBSSA-N 600.112 4.878 0 50 KJAA C[C@H]1CN(C(=O)Cc2ccc(Br)c(Cl)c2F)C[C@@H](C)N1Cc1cn(CCn2ccc3ccccc3c2=O)nn1 2325847549 KQIXANJWBHBRRN-KDURUIRLSA-N 615.935 4.512 0 50 KJAA COc1ccccc1CCC(=O)N(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C[C@H]1CCCO1 14971505 JYEOKCABINSOLZ-MUUNZHRXSA-N 529.681 4.709 0 50 KJAA O=C(Nc1ccc(Br)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239331334 KMRNFCVVCHOVNR-HWSANJIQSA-N 525.830 4.705 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 257349933 STCPMHAACLYIJG-ACPGXLGOSA-N 506.680 4.982 0 50 KJAA O=C(NCc1cc(Br)ccc1Br)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 2325837948 AGLOKUMOXYFMGI-UHFFFAOYSA-N 607.368 4.648 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Br)cc2)cc1OC 1111030 JRWYAGRUELVCTD-UHFFFAOYSA-N 505.390 4.544 0 50 KJAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 1139466 XOESNYYBNMNXOW-UHFFFAOYSA-N 527.646 4.878 0 50 KJAA CCOC(=O)c1c(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)sc2c1CCCCCC2 2857506 MGOXGMHGAYPOMH-UHFFFAOYSA-N 501.674 4.865 0 50 KJAA COc1ccc(CN2C[C@H](Sc3ncccn3)C[C@H]2C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(OC)c1C 101425054 LVKOKUAKZBSRSQ-UXAZTYALSA-N 591.822 4.506 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 150489892 YSOZVULGWVYEFD-XOYGFPHKSA-N 665.404 4.915 0 50 KJAA COC(=O)CC[C@@H]1CN(Cc2ccc(F)cc2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 206922455 IXYMNMIIENRJQH-BWKNWUBXSA-N 507.572 4.810 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c([C@@H]2COc3ccccc3O2)n1 888089702 ZYVFTVFIZKEGCD-MPTQALOHSA-N 698.777 4.959 0 50 KJAA CC(=O)N[C@@H]1[C@H](OC(=O)CC[C@H](C)COC(C)=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772491813 RSPHIQBUGAPVJQ-GSSQMAHXSA-N 547.733 4.967 0 50 KJAA O=C(NCc1nc(-c2cccc(Br)c2)no1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 1875352371 DDQHZPUOFSRTBY-UHFFFAOYSA-N 533.839 4.794 0 50 KJAA Cc1cc(C)cc(C(=O)N2CCCC[C@@H]2C(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c1 1875352534 KONKEGVEPSPBOI-GDLZYMKVSA-N 582.701 4.930 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(Cc1ccccc1)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C 2356135149 RDGRHRMNOSBABX-RMUDUWAUSA-N 598.704 4.652 0 50 KJAA Cc1noc(C)c1C(=O)N1CCCCN(C(=O)c2cc(C)n(C(F)F)n2)CCCn2ccnc2-c2cccc(c2)OCC1 2356136012 CTKSPKDWHCSRGF-UHFFFAOYSA-N 595.651 4.902 0 50 KJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)c3n2)cc1 649562 VGDIGGXLXNOSNM-UHFFFAOYSA-N 511.554 4.679 0 50 KJAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 675597 BOECGDRFUZTNCH-UHFFFAOYSA-N 508.452 4.941 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 1814454 JWYRMYOEQZBWBU-JZVSFUAJSA-N 507.826 4.759 0 50 KJAA CC(C)(C)CCC(C)(C)C1CCC(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)CC1 60272444 CLQAKQPVAZAGHO-UHFFFAOYSA-N 666.934 4.556 0 50 KJAA O=C(O)c1cc(C(=O)O)cc(-c2cc(-c3cc(C(=O)O)cc(C(=O)O)c3)cc(-c3cc(C(=O)O)cc(C(=O)O)c3)c2)c1 202537737 PWBJLRXVXCABNX-UHFFFAOYSA-N 570.462 4.877 0 50 KJAA CCOC(=O)[C@]1(Cc2ccccc2)C=CN(C(=O)c2ccccc2)[C@@H]2[C@H]1C2(Br)Br 254514404 RHBCGXBNESURMI-KNKQGSTJSA-N 519.233 4.933 0 50 KJAA C/C=C/[C@@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@H](O)[C@H](CC)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C 257354891 DJZCTUVALDDONK-FPYMSQRGSA-N 866.099 4.984 0 50 KJAA Cc1cc(O)nc2ccc(S(=O)(=O)N3CCCCN4CCCC[C@@H]4CCc4cccc(c4)OCC3)cc12 1857704156 GGXORSUGNRXULW-XMMPIXPASA-N 523.699 4.899 0 50 KJAA COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(C(=O)[C@@H](C)Oc4cccc(F)c4F)CC3)CCC(=O)N2c2ccc(OC)cc2)cc1 2325848298 CXZPRVQJOKORNL-JKRTZJKASA-N 607.654 4.605 0 50 KJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1 1425795 DVMGPQJEVUHVKJ-UHFFFAOYSA-N 557.632 4.757 0 50 KJAA COc1cc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCCC4)cc32)cc(OC)c1 3055439 NYHIFFFEXDUIGT-UHFFFAOYSA-N 517.607 4.690 0 50 KJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1 16345508 YFCZNHNENZJBTA-UHFFFAOYSA-N 509.653 4.797 0 50 KJAA CCOc1ccccc1N1CCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)CC1 102648848 HCRAHHWPCNXSKI-DEOSSOPVSA-N 570.665 4.586 0 50 KJAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(-c2ccccc2)cc1 239159630 MMYIYGIKDRXFMK-WGHAFORXSA-N 531.608 4.744 0 50 KJAA CC(=O)n1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C(=O)OCc4ccccc4)CCCN23)c2ccccc21 245256065 NFUKRLRCVZFCOA-LNHQPZRBSA-N 547.611 4.740 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cn3cc(C(=O)C4CC4)c4ccccc43)C[C@@H]21 1875241644 VJLFLNRSPVYVBL-AZGAKELHSA-N 579.653 4.798 0 50 KJAA C[C@@H](c1ccc(F)c(Br)c1)n1cc(-c2cc(NC(=O)C3(O)CN(C(=O)OCc4ccccc4)C3)ccc2F)nn1 2325836891 YKOQFQPIQNBLMB-KRWDZBQOSA-N 612.431 4.917 0 50 KJAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1F 2973719 FAVNMONJHKMLSF-UHFFFAOYSA-N 581.641 4.863 0 50 KJAA COc1ccc([C@@H](NC(=O)/C=C\c2ccco2)c2cc(OC)c(OC)cc2Br)cc1OC 15745704 OSDFSCCKYKKYHA-NECUJFQYSA-N 502.361 4.996 0 50 KJAA COc1ccccc1-c1ccc(C(=O)N2CCCC[C@@H]2CCO)c(N2CCN(c3ccccc3F)CC2)n1 19146934 BHLCANGFQKDXCO-JOCHJYFZSA-N 518.633 4.600 0 50 KJAA C[C@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@@H](C)N1 199407635 GLYMPHUVMRFTFV-ZNMIVQPWSA-N 561.445 4.719 0 50 KJAA COc1cc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1OCC(=O)O 253412650 RQCLPIKMMMSUBI-OAQYLSRUSA-N 573.598 4.878 0 50 KJAA biogenic Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(CCNC(=O)c3ccc(Cl)cc3Cl)c2=N)cc1 334158129 RWBPQWLZIDBMGW-UHFFFAOYSA-N 554.459 4.827 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)c1ccc(Oc3ccccc3)o1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775980855 DCOGEMBSIAFZSC-PMERELPUSA-N 616.671 4.726 0 50 KJAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)c1 650830 KAJJNIMIGDYVRZ-NHCUHLMSSA-N 526.519 4.602 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1 727672 DNOCMKWJPLSCNB-UHFFFAOYSA-N 531.428 4.884 0 50 KJAA COC(=O)c1sc2ncn3nc(-c4ccc(Cn5nc(C)c(Br)c5C)cc4)nc3c2c1C 2799078 SCYSRIRCHMHXSR-UHFFFAOYSA-N 511.405 4.725 0 50 KJAA Cc1cccc(N(C(=O)c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@H]2OC(=O)c2ccc(Cl)cc2)c1 6142366 HQPCGSIGXZDWHY-DHIUTWEWSA-N 518.418 4.971 0 50 KJAA aggregator COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)Cc2ccccc2)C1(C)C 150356362 RMFJEKNGPIAOSH-UHFFFAOYSA-N 697.809 4.855 0 50 KJAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 229906196 DBDWNCIYSTXCGQ-ZGIBFIJWSA-N 550.567 4.974 0 50 KJAA Cc1c(Br)ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1C 239046639 FVFJRTRWBMPEIS-GBUVEFCVSA-N 519.439 4.669 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC3CCCCCCC3)c(=O)cc1[C@H](NC(C)=O)CC2 252538918 NIXVSBBWVLJLGH-KBMIEXCESA-N 565.711 4.893 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)NCCc3nc4ccccc4[nH]3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253535943 WFDHIZCDZIQKHH-NRUKRWIHSA-N 627.742 4.535 0 50 KJAA COCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)nnc12 1875252513 VJDHRAAFKFJSCG-CQSZACIVSA-N 556.620 4.602 0 50 KJAA COC(=O)C1(n2cc(-c3cc(Cl)cc(Cl)c3)nn2)CCN(C(=O)c2ccc(C)c(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1 2325846458 HOYMOZRHFSAFMP-PSWAGMNNSA-N 622.509 4.820 0 50 KJAA Cc1ccccc1-n1ncc(C(=O)N2CC(F)(c3cn([C@@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)C2)c1C(C)C 2325847846 SUEUJXXZLJNKGU-XMMPIXPASA-N 606.500 4.957 0 50 KJAA CCOc1ccc(/C=C/c2cc(C(=O)NC[C@@H]3CCC(=O)N3C)c3cc(Br)ccc3n2)cc1 2325855553 FYAIZFGIQNUSFI-BFSLETRISA-N 508.416 4.917 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1OC 2971560 SQJIKAJJYKDHTR-UHFFFAOYSA-N 508.518 4.865 0 50 KJAA COc1ccc(NC(=O)c2ccc(NC(=O)COc3ccccc3)cc2)c(NC(=O)COc2ccccc2)c1 9225140 JESRROVVOWXESE-UHFFFAOYSA-N 525.561 4.983 0 50 KJAA CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1 35310420 WKDACQVEJIVHMZ-UHFFFAOYSA-N 504.656 4.618 0 50 KJAA investigational O=C1[C@H]2[C@@H](c3ccco3)N3[C@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]4[C@@H](c4ccco4)N3[C@H]2C(=O)N1c1cccc(Cl)c1 239339128 LSRTUJCZRFGEMW-XOGRSFEHSA-N 603.418 4.624 0 50 KJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(OCc2ccccc2)cc1 239425666 UYXUQXBCXWRJIC-KVOXJJLDSA-N 533.580 4.863 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ccc4c(c3)OCO4)c(=O)cc1[C@H](NC(C)=O)CC2 252537475 LIDRZWHCAFXAAU-ILBGXUMGSA-N 635.739 4.764 0 50 KJAA Cc1cc(C)c(/C=C/C(=O)N2CCC3(CC2)[C@@H](NC(=O)C2CC(c4ccc(OC(F)(F)F)cc4)C2)CS3(=O)=O)c(C)c1 2325829926 WKNFHDRNWMYACJ-ZBPRSTBKSA-N 604.691 4.992 0 50 KJAA Cc1c(C(=O)NCc2cccc(-n3cc(Cn4ccnc4-c4cccs4)nn3)c2)nnn1-c1ccccc1Br 2325830184 BHECGKJDKDDSNJ-UHFFFAOYSA-N 600.506 4.822 0 50 KJAA CC1(c2cn(Cc3ccc(F)nc3Br)nn2)CN(C(=O)Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)C1 2325831789 PWKZVCQRMACMDM-UHFFFAOYSA-N 603.452 4.964 0 50 KJAA CC[C@@H]1Oc2cc([C@H](C)NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc4ccccc4c3)ccc2NC1=O 2325871653 UATANMZVHMDOEM-ADUSHDQVSA-N 569.683 4.942 0 50 KJAA O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 1050395 TWYBZAQHIKOHLS-UHFFFAOYSA-N 509.971 4.916 0 50 KJAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nn1c(C)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 2778867 OGWUJYKFKPIYAZ-LBPRGKRZSA-N 515.989 4.865 0 50 KJAA CCOC(=O)c1sc(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)c(C(=O)Nc2ccccc2)c1C 59627226 SJSRELFSJSTVQH-UHFFFAOYSA-N 535.651 4.925 0 50 KJAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 59824160 CXBFHDWRVZWCIX-UHFFFAOYSA-N 528.652 4.818 0 50 KJAA COc1cc([C@H](O)[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]([C@H]3CO[C@@H]([C@H](O)c4ccc(O)c(OC)c4)CO[C@H]3c3cc(OC)c(O)c(OC)c3)CO2)ccc1O 150352478 LXZQSRKEZKPRBC-ZSOLLVBJSA-N 810.846 4.873 0 50 KJAA biogenic CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc2ccccc2n1C 150653517 NICXNTGTCSBYQH-NMYNAMSQSA-N 641.769 4.893 0 50 KJAA biogenic COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253396152 AVDAMQNALPSANO-GZGVDWRWSA-N 691.730 4.945 0 50 KJAA biogenic COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253397534 BMHHMBUDIUKFCP-ASVWTAOFSA-N 716.857 4.778 0 50 KJAA biogenic Cc1cc(=O)n2c(c1-c1ccccc1)SC[C@H]2C(=O)N1CC(F)(c2cn([C@H]3CCCN(c4ccc(Br)cc4)C3=O)nn2)C1 2325843656 LIUFMEULQTVHKQ-ZEQRLZLVSA-N 663.573 4.900 0 50 KJAA CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(CN4CCNC(=O)[C@H]4c4ccc(Br)cc4)nnc23)cc1 2325846528 JBDFCEMYKAEXKW-RUZDIDTESA-N 607.896 4.521 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(C(=O)c1cn3cc(Cl)ccc3n1)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C 2356134955 KCAGHSCUBFCABS-WUMKDDEVSA-N 687.157 4.594 0 50 KJAA C[C@@H](c1ccco1)N(C)C(=O)COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1 55119017 WYOQOXRXNHSXRZ-QHCPKHFHSA-N 511.626 4.657 0 50 KJAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21 59626979 DKPRRCLKFIYENA-FYYLOGMGSA-N 552.125 4.847 0 50 KJAA COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2=O)cc1 227085179 RLZDRXPLIPXJAK-HZFUHODCSA-N 556.596 4.514 0 50 KJAA COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586090 PXBCAQBQZMLCCS-XMMPIXPASA-N 603.624 4.663 0 50 KJAA biogenic CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3c(Cl)cccc3Cl)c2=O)=N1 35111665 YMQNZCUVAYPXLF-ACEGTKJHSA-N 507.464 4.803 0 50 KJAA Cc1csc(CN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCN(c6cccc(C(F)(F)F)c6)CC5)C4)c3C2=O)n1 102325058 LRLIZYMPWCOLRB-HXUWFJFHSA-N 597.663 4.832 0 50 KJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1Br 226823888 DZNKLUCVFPQYRL-YTFSRNRJSA-N 509.356 4.517 0 50 KJAA O=C(c1ccc(Cl)cc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 1857800181 QROJHWFMMJETTH-UHFFFAOYSA-N 515.950 4.522 0 50 KJAA COc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 1875351398 UZENQLGMMYMROJ-UHFFFAOYSA-N 508.991 4.616 0 50 KJAA Cc1cc(C)nc(N2CCN(c3nnc([C@H](C)Oc4ccc(F)cc4)n3CCSCC(F)(F)F)CC2)n1 1875354867 RDSSEMVPZKVPQB-SFHVURJKSA-N 539.603 4.586 0 50 KJAA Cc1nc(-c2ccc(Br)cc2)ccc1C(=O)N1CC(F)(c2cn(Cc3ccc(-c4ocnc4CO)cc3)nn2)C1 2325835562 OOCMAAAZDPJTFT-UHFFFAOYSA-N 603.452 4.927 0 50 KJAA O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)c1ccc(Br)cc1 996502 NJSYDGANKOMYAN-UHFFFAOYSA-N 505.401 4.798 0 50 KJAA O=C1c2ccccc2S(=O)(=O)N1C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 4420935 WYTYPIFCYGIYJL-HNNXBMFYSA-N 564.255 4.525 0 50 KJAA O=C(CC1c2ccccc2Oc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 12377074 WJMWYAPBIQSFCY-UHFFFAOYSA-N 512.997 4.862 0 50 KJAA Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 13896644 OZZXGFGGUSSWEF-UHFFFAOYSA-N 512.031 4.718 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nccs1 252552604 UXXWTMGFHUGNFG-ORPQDFNRSA-N 580.707 4.785 0 50 KJAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OC)c(OC)c2OC)cc1OC 263586704 XAXOMTLXCYERLO-MRXNPFEDSA-N 534.517 4.650 0 50 KJAA biogenic COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3cc(C)nc4cc(F)ccc34)CC[C@@H]1OCc1cccc(c1)O2 952856501 KDGQEMDVGWKCJG-ACHIHNKUSA-N 626.685 4.923 0 50 KJAA CCOCCOc1ccccc1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cc(ccc3OC)CCC(=O)N[C@@H]2C1 1615708237 YKKJCPLOZBZTPG-PXJZQJOASA-N 574.674 4.765 0 50 KJAA COc1cc(Cc2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)ccc1SC(F)F 1875328180 DCVJKHDZOQIROY-UHFFFAOYSA-N 613.712 4.869 0 50 KJAA O=C(/C=c1/s/c(=C\c2cc(Br)cc(F)c2F)c(=O)n1CC(=O)N(CCc1ccccc1)Cc1ccccc1)C1CC1 2325838462 PIPSHROQZLFONV-MGPVRUNQSA-N 637.546 4.810 0 50 KJAA C[C@H]1CN(CC2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5[C@H](C[C@H](O)[C@@]43C)[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@H]5O)CC2)C[C@@H](C)O1 2325838782 ZOBUKUWCMFPTPW-ABZZMWLISA-N 602.901 4.712 0 50 KJAA CCCC(=O)CC[C@H](C)[C@@H]1OC(=O)CC=C(C)[C@H](O)C=C(C)C=C[C@H]2C(=O)[C@@H](C=C[C@H](O)C[C@@H](O)[C@H]1C)C(O)=C2C 2332924332 QKLXRUXMYTWQRL-ZMZWMPQNSA-N 572.739 4.848 0 50 KJAA O=C(NCc1cc2ccccc2s1)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)C1 11790808 BHUCRLAXMAQVLI-NRFANRHFSA-N 510.619 4.625 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc(OC)c(O)c1 888089399 ZWKLTOGVLLXURV-KYPWRMEMSA-N 569.994 4.923 0 50 KJAA Cc1c(Br)cccc1-n1cc(CNC(=O)C2CCN(C(=O)c3cc(-c4cccc(Cl)c4F)no3)CC2)nn1 2325830720 PCJOZAHEULFHQN-UHFFFAOYSA-N 601.864 4.954 0 50 KJAA COC1(OC)CC2(CN(C(=O)c3cc(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)ccc3Cl)[C@H]2c2ccccc2)C1 2325845407 GPVFKJQWJOJHHX-LJAQVGFWSA-N 651.185 4.929 0 50 KJAA Cc1c(NC(=O)c2cccc(NC(=O)N[C@@H]3CN(Cc4ccccc4)C(C)(C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325850058 KPWPUYXQTNSYRS-SANMLTNESA-N 552.679 4.911 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)sc2c1CCCC2 2883176 YKBBIRIKSACUGD-UHFFFAOYSA-N 551.488 4.798 0 50 KJAA CC(C)(C)OC(=O)NC(=NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(=O)OC(C)(C)C 104841246 FNEGEHCONNLNCC-HSZRJFAPSA-N 582.654 4.774 0 50 KJAA Cc1cnc(Nc2ccc(NC(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)cc2)nc1-c1cccnc1 1875380282 KNZOPNJGXUWDIE-UXBLZVDNSA-N 507.598 4.899 0 50 KJAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 1119460 AXWADDBVJAKZBC-UHFFFAOYSA-N 508.385 4.521 0 50 KJAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)c(OC)c1 1178940 GQKRZJLTJMAYBN-UHFFFAOYSA-N 549.443 4.617 0 50 KJAA NC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Br)cc2)CCCC4)cc1 2390689 UVLBTFIPMMELBP-UHFFFAOYSA-N 569.506 4.918 0 50 KJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 8655912 DEDPOWKCMUNVBZ-ROUUACIJSA-N 528.652 4.642 0 50 KJAA COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 150440657 IDQVMULGRNMABD-VWLOTQADSA-N 647.530 4.698 0 50 KJAA CC1=C(C(=O)Oc2ccccc2)[C@]2(C)[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]12 252427935 KZDLKMWEDTZECQ-SGOXGDKDSA-N 574.633 4.787 0 50 KJAA CCOC(=O)C1=C(C)N=C2S[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@H]1c1ccc(OC)cc1 1220147 HQOBZYOPKFTLLE-CTNGQTDRSA-N 515.429 4.892 0 50 KJAA COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3sc4c(c3c2=O)CCCC4)cc1 2388285 WZOIOPDDMDTYRM-UHFFFAOYSA-N 521.620 4.794 0 50 KJAA CC(=O)Nc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 2835597 YZLCDGUGNKEZGE-UHFFFAOYSA-N 524.401 4.921 0 50 KJAA Cn1cnnc1C1CCN(Cc2cc(-c3ccccc3)ccc2OCC(=O)Nc2ccc3c(c2)COC3)CC1 11868722 HAZOQXQDYRICNP-UHFFFAOYSA-N 523.637 4.909 0 50 KJAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NCc3ccc(C)s3)cc12 14743155 QEXLSZOXWPDXNH-UHFFFAOYSA-N 522.627 4.641 0 50 KJAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(c5ccccn5)C[C@H]43)C2=O)cc1 248321924 VIIJCHKFDAITMS-SVEHJYQDSA-N 563.580 4.938 0 50 KJAA Cc1cc(=O)n2c(c1-c1ccccc1)SC[C@H]2C(=O)N1CCC[C@](O)(c2cn([C@H](C)c3c(F)cc(F)cc3F)nn2)CC1 2325844226 BARDXXSFWJGZCR-JZMMFVNVSA-N 609.674 4.989 0 50 KJAA COc1cc(Cl)ccc1[C@H](C(=O)NCC1CC1)N(Cc1cccc(OCC(C)C)c1)C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1 2325850869 KIEYADVIIMDVQM-MUUNZHRXSA-N 653.201 4.905 0 50 KJAA Cc1nn(Cc2ccc(C(=O)NC(=O)c3ccc(Cn4nc(C)c(Br)c4C)o3)o2)c(C)c1Br 2800479 DARXTTMKTVEASL-UHFFFAOYSA-N 579.249 4.691 0 50 KJAA COc1ccc(-n2nc(C(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1 8595613 JOOSMPPDFCAOKT-OAQYLSRUSA-N 521.621 4.545 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1ccccc1 101126094 JOHOIZJLVWLIRI-HMXFMCBNSA-N 546.652 4.651 0 50 KJAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n32)cc1 101128523 CLCVNJXVYHFIDG-NNAGEYCMSA-N 554.668 4.774 0 50 KJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCOCCOCCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CCOCC1)OCc1ccccc1 150392217 SRXNQYSDBJZFEK-LQDDJWCHSA-N 780.919 4.782 0 50 KJAA O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 252431035 YZBRPNBNMXSBNF-ICDZXHCJSA-N 547.402 4.665 0 50 KJAA Cc1sc(=O)n(CC(=O)N2CCN(Cc3ccc(CNC(=O)C4CC(c5ccc(OC(F)(F)F)cc5)C4)cc3)CC2)c1C 2325832092 YNRKOKGOOJSFMI-UHFFFAOYSA-N 616.706 4.580 0 50 KJAA Cc1nn(Cc2cccc(Br)c2)cc1C(=O)N[C@@H](C)c1cn([C@@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836077 BSXXVLDUIUMUHU-BXKMTCNYSA-N 627.341 4.825 0 50 KJAA Cc1c(NC(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 711179 IQNQODQZGHDRHF-UHFFFAOYSA-N 514.586 4.602 0 50 KJAA O=S(=O)(NCc1ccccc1)c1ccc(Sc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 1234542 QMRMFEPONMVBKA-UHFFFAOYSA-N 524.689 4.795 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2918418 ANLWMGAEGSINHW-FHMSYZJOSA-N 524.642 4.686 0 50 KJAA COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1 43194549 GLBZSOQDAOLMGC-UHFFFAOYSA-N 539.592 4.715 0 50 KJAA in-vitro CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OCCOC)cc1 100692994 UJQXWFLMIVNWRW-UHFFFAOYSA-N 575.662 4.552 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@@H](C)n3cnc4ccccc4c3=O)CC1)C(=O)NC2 1772713410 HPYBZYAIKGJDHT-AREMUKBSSA-N 747.805 4.646 0 50 KJAA CC(C)(O)c1ccc(Cn2c(-c3c[nH]c4ncc(Br)cc34)cs/c2=N\Cc2ccc(S(N)(=O)=O)cc2)cc1 1875315400 STDZPKDKXLSQOC-FSRJSHLRSA-N 612.575 4.879 0 50 KJAA CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCN(c2cc(F)cc(F)c2)[C@H](C)C1 2325832734 PNWKLDYCGKHIHO-NIYFSFCBSA-N 634.543 4.979 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)N3CCO[C@H](c4cc(F)c(Cl)cc4Cl)C3)c2)c(=O)n(-c2ccccc2)n1C 2325845648 NDYUCXZXQQXMKA-SANMLTNESA-N 633.529 4.969 0 50 KJAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3053149 HJEUZRPVUZOBCQ-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1 32576293 QCLNAWGFBBCYHR-ZEQRLZLVSA-N 502.968 4.803 0 50 KJAA COc1ccccc1OCCOc1ccc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O 59824029 LTGBAVUUFIXCOE-HAHDFKILSA-N 523.408 4.686 0 50 KJAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O 248020988 MFIXLWYJTVEVGO-RSTFLNGWSA-N 604.825 4.668 0 50 KJAA biogenic COCn1[nH]c(Br)nc1=NCCNC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2 1848443111 VVJCKEQSQUKCLI-HFZDXXHNSA-N 728.641 4.718 0 50 KJAA O=C(c1cc(Cl)c2cccc(Br)c2n1)N1CCOC[C@@H]1Cc1cn(Cc2cn3cc(Cl)ccc3n2)nn1 2325836017 AAQMIDGHXZEGFM-SFHVURJKSA-N 601.292 4.675 0 50 KJAA Cc1oc(-c2ccccc2)nc1Cn1cc(CS(=O)(=O)CCNC(=O)c2sc3ccccc3c2Br)nn1 2325836608 QKWICIKNRHNZCO-UHFFFAOYSA-N 600.520 4.612 0 50 KJAA Cc1c(Br)cc(S(C)(=O)=O)cc1C(=O)N1CCC[C@@H](OCc2cn(-c3cc(Cl)cc(Cl)c3)nn2)C1 2325836660 RKQBWJDPRVXROB-LJQANCHMSA-N 602.338 4.870 0 50 KJAA O=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2Cl)ccc1Cl)N1CCN([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 2325846700 NIUBPXLZVPGGCC-HHHXNRCGSA-N 619.546 4.882 0 50 KJAA CS(=O)(=O)CC[C@H](C(=O)Oc1ccc(-c2cnc3ccccc3n2)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2850409 LJUUZZHLQONAEV-XMMPIXPASA-N 584.437 4.609 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc(I)c1 3053116 GWIAJJCYVPFWSG-AWEZNQCLSA-N 528.630 4.704 0 50 KJAA CN(CCc1ccccc1)Cc1cccc(OC2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)c1 11882026 GVDKSSYSZNFFAS-UHFFFAOYSA-N 513.682 4.881 0 50 KJAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N(C)Cc2nnc(C)o2)C1 20993957 KOOCRXYKNJBHLI-GOSISDBHSA-N 519.627 4.706 0 50 KJAA CC1(C)C[C@@H](C(=O)NCCCOc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2)CCO1 55244003 ZSZFCEUQTSVGSO-QHCPKHFHSA-N 500.083 4.753 0 50 KJAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 59819321 OJKUMERIVCGSLC-IBGZPJMESA-N 536.865 4.524 0 50 KJAA Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(=O)c(-c4ccccc4)nn3c2=O)ccc1OC(C)C 101123968 PPHUWKZRQKQCEP-YZSQISJMSA-N 547.640 4.674 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150647777 GUFUEILSEQVWSJ-MJASDKGPSA-N 664.740 4.594 0 50 KJAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 230031817 DQBHENFMJQEKBL-CLCZQPDDSA-N 518.566 4.552 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCCn3cnc4ccccc43)c(=O)cc1[C@H](NC(C)=O)CC2 253535928 VPKHXKUPCJSCHF-LEAFIULHSA-N 659.809 4.563 0 50 KJAA COc1ccc([C@@H]2[C@H](C(=O)N3CCN(C(=O)[C@@H](C)Oc4cccc(F)c4F)CC3)CCC(=O)N2c2ccc(OC)cc2)cc1 2325848299 CXZPRVQJOKORNL-PHAHWRSJSA-N 607.654 4.605 0 50 KJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)CCc4ccccn4)c(Cl)c3n2)cc1OC 848640 RZSYRHFSRCDGEB-UHFFFAOYSA-N 519.911 4.795 0 50 KJAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)c(OC)c1 11785885 LCEJZLXQINWYAH-UHFFFAOYSA-N 539.554 4.841 0 50 KJAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1cccc(Cl)c1 20598571 CAYCZYZJGTYCKQ-UPVQGACJSA-N 502.968 4.803 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)cc2)cc1OC 59612445 WLULFKMIXNOROO-UHFFFAOYSA-N 559.644 4.711 0 50 KJAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@H]54)[C@H]23)ccc1O 245238606 WCTKTYHWENFIRK-OGSDUMDPSA-N 574.602 4.847 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCn3ccc4ccc(Br)cc43)c(=O)cc1[C@H](NC(C)=O)CC2 252527668 DDBMNEKTAQNRRU-RUZDIDTESA-N 663.569 4.809 0 50 KJAA Cc1oc(-c2ccccc2)nc1CC(=O)N1CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc2[C@H](C(C)C)NC(=O)C1 1857708523 YEEMYGOKTHTWSE-XIFFEERXSA-N 661.763 4.616 0 50 KJAA COC(=O)[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccc(OC)c(Cl)c1 1875340462 CACUWRVGVZFFLK-MHZLTWQESA-N 541.995 4.848 0 50 KJAA COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3C4CCC3(c3cn(-c5cc(Cl)c(Cl)cc5Cl)nn3)CC4)C2=O)cc1 2325836910 YRXRLAYDWHOHJH-VHPUJCADSA-N 603.894 4.683 0 50 KJAA CC[C@@H]1C=CC=CC[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@@H]2[C@H](C)[C@@]3(CC[C@H](C)[C@H](C[C@H](C)O)O3)O[C@H](C[C@@H]1O)[C@H]2C 2332922366 SCVGLVGTMYJVOI-HVGCKGOASA-N 807.075 4.853 0 50 KJAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 2207613 ZPAAHLZDVFREDC-UHFFFAOYSA-N 542.646 4.861 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 2854827 KJEMOLBKWYMQOM-CBYYHRJHSA-N 563.031 4.718 0 50 KJAA CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 25693645 RZALXTGXYWHDDL-ICTDUYRTSA-N 502.611 4.798 0 50 KJAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1 25693766 KEMRZRCRVZRAFL-NJTBCWBZSA-N 518.610 4.504 0 50 KJAA CCN(CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)cc1 100191312 RZQPOQBXCOFRGD-QNGOZBTKSA-N 560.470 4.623 0 50 KJAA Cc1cc(=O)c(C(=O)N2CCC[C@@H](C(N)=O)C2)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccc3c(c1)OCO3)C2 102226642 ICAZEEJPVRMNPO-CRICUBBOSA-N 585.604 4.620 0 50 KJAA C[C@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O 150392059 XBZUFWIHOWRNLS-OAHLLOKOSA-N 665.499 4.686 0 50 KJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2C(=O)O1)OCCO3 1875343311 HMTMYXMDEKMLBL-CMJOXMDJSA-N 501.501 4.973 0 50 KJAA Cc1cc2ncn(Cc3cn(Cc4ccc(C(=O)N[C@H]5CCN(c6ccc(Br)c(C)c6)C5=O)cc4)nn3)c2cc1C 2325835284 IMUIHEMQYVXSCH-MHZLTWQESA-N 612.532 4.947 0 50 KJAA Cc1ccccc1N=c1[nH]c(COC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)nc(=N)[nH]1 2325879415 UNHXBTPUWUNDGW-UHFFFAOYSA-N 526.981 4.530 0 50 KJAA CCOC(=O)c1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 846874 IZQLKWYWNOMODO-NRFANRHFSA-N 502.592 4.650 0 50 KJAA COc1ccccc1N1CCN(C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)CC1 890830 KEDDCFCIMFLFFS-UHFFFAOYSA-N 506.525 4.751 0 50 KJAA Cc1ccc(OCc2nnc(SCc3nc4ccccc4c(=O)n3-c3ccccc3Cl)n2N)cc1C 15304040 AQZQMWJKRVSDBA-UHFFFAOYSA-N 519.030 4.833 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)c1 102705991 BYLGHHCSMOTEBI-UHFFFAOYSA-N 542.658 4.545 0 50 KJAA c1ccc2c(c1)nnn2CN(CCCCCCN(Cn1nnc2ccccc21)Cn1nnc2ccccc21)Cn1nnc2ccccc21 150355749 PIYKVLPHZCIGMP-UHFFFAOYSA-N 640.760 4.760 0 50 KJAA COc1ccc([C@H](c2c(O)nc(=S)n(-c3ccccc3)c2O)c2c(O)nc(S)n(-c3ccccc3)c2=O)cc1CN1CCOCC1 150439736 HJWNXIATXMKJLY-VWLOTQADSA-N 657.774 4.574 0 50 KJAA C[Si](C)(C)[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169816781 ZLOIHOIJVHVKAI-UHFFFAOYSA-N 514.893 4.915 0 50 KJAA COc1ccc(-c2cc3ccc(OCC(=O)N(C)C[C@@H]4CCCN5CCCC[C@H]45)cc3oc2=O)cc1OC 253410083 MVFIVUMOSUFILI-WIOPSUGQSA-N 520.626 4.579 0 50 KJAA biogenic COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@@H]1c1ccc2c(c1)OCO2 888090292 PWDXQXZYVWLAEB-GATJZMNISA-N 567.978 4.937 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)O)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443356 KBQKDTNGHNQGPG-MUDIAHQHSA-N 526.925 4.642 0 50 KJAA Cc1ccccc1CSc1nnc(CCNC(=O)Cc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1 11785396 LCULXVZAFDJZEL-UHFFFAOYSA-N 504.587 4.637 0 50 KJAA CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3)C(C)C)n2C)cc1 59595560 GKMJXJMOLLXMIN-NRFANRHFSA-N 530.050 4.503 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCC(=O)Nc3ccccn3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443078 UQHRFMCLWTYWNC-OFVILXPXSA-N 643.693 4.980 0 50 KJAA Nc1nc(CSc2nnc(CSCc3ccccc3)n2-c2ccccc2)nc(N2CCCCC2)n1 1426218 LMXZIHCKTCSZNO-UHFFFAOYSA-N 504.689 4.751 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 8425852 ZUJYXMGTKONGMF-CRCYZHLCSA-N 637.508 4.755 0 50 KJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)cc1 8680602 PPGRAHYXEVTJJI-LEWJYISDSA-N 526.519 4.602 0 50 KJAA O=C(NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)OCc1ccccc1 101357522 AYUKBZSHVPTERM-IZLXSDGUSA-N 607.729 4.881 0 50 KJAA CCn1cc(CNc2cnc3c(c2)c(NC(=O)[C@@H]2CCOC2)c(C(=O)OC)n3CCCc2ccccc2)c(C)n1 102358814 CCYIBAUPUXKBDI-JOCHJYFZSA-N 544.656 4.568 0 50 KJAA COc1ccc(C(C2=C(O)[C@H](c3ccccc3C)C(=O)NC2=O)C2=C(O)[C@H](c3ccccc3C)C(=O)NC2=O)cc1CN1CCCCC1 150410826 KJDZQDWJLIENTB-KYJUHHDHSA-N 649.744 4.886 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cccc(-c4nc[nH]n4)c3)c(=O)cc1[C@H](NC(C)=O)CC2 1772492645 VIPWAIAALUSFOK-VPUSJEBWSA-N 658.781 4.820 0 50 KJAA CC(C)CN1CC(=O)N(C)[C@H]2CCc3c(c(nn3C)C(=O)NCCN(C(=O)c3[nH]c4ccc(Cl)cc4c3-c3ccccc3)CCCC1=O)C2 1875242276 QOBYPLKVWZEWEG-SANMLTNESA-N 686.257 4.688 0 50 KJAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)cc1 1875256800 ZEJFJHAIXPQKKK-NDEPHWFRSA-N 553.688 4.941 0 50 KJAA CN(C(=O)[C@@H]1CC[C@@H](n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1 2325836491 OAWYFSNLNJKTFV-AQEOSJORSA-N 627.490 4.975 0 50 KJAA C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CC[C@H](C4CC4)[C@@H]3Cn3cc(-c4cc(Cl)cc(Cl)c4)nn3)c2)C[C@@H](C)O1 2325837864 ZBSBIMFRDXYXFD-HGTQGYIHSA-N 618.587 4.991 0 50 KJAA Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)Cc4ccc(NC(=O)c5ccc(Br)cc5)cc4)CC3)cccc2c1 2325844050 XJNHYMBBVKNSBG-UHFFFAOYSA-N 607.530 4.634 0 50 KJAA COc1c(F)cccc1C(=O)N1CCCCN(C(=O)c2cnc3cnn(C)c3c2)CCCn2ccnc2-c2cccc(c2)OCC1 2356133911 LRHDWSQTLVEHRP-UHFFFAOYSA-N 625.705 4.827 0 50 KJAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1170499 SMVUYXBNZBVHCT-UHFFFAOYSA-N 517.003 4.668 0 50 KJAA CCCS(=O)(=O)c1c(C(=O)c2ccc(F)cc2)c2c3ccccc3ccn2c1S(=O)(=O)CCC 1194863 PBRCDPVJVIEFLR-UHFFFAOYSA-N 501.601 4.830 0 50 KJAA O=S(=O)(c1ccc(Br)s1)N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1 2417283 GOKZDKVQSBCGQC-UHFFFAOYSA-N 527.516 4.755 0 50 KJAA COc1ccc(C)cc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2OC)c2cccc3c2c1NC3=O 2840295 HOCMDNGMRJQTSB-UHFFFAOYSA-N 567.645 4.641 0 50 KJAA COc1ccc(N[C@@H](NC(=O)c2ccccc2)C(Br)(Br)Br)cc1 3142292 YKSWNPUOMBKQPB-HNNXBMFYSA-N 507.020 4.702 0 50 KJAA COc1cc(CN(C(=O)c2cc(-c3ccccc3)no2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 102416265 AMPBHPNNWLJYFG-SANMLTNESA-N 540.620 4.678 0 50 KJAA COc1cc([C@H](CC(=O)NCc2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC 253470959 IXRAXHZVDJKZFT-FQEVSTJZSA-N 507.514 4.502 0 50 KJAA Cc1cc(N2CC[C@H](NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3c(Cl)cccc3Cl)C2=O)ccc1Br 2325844286 CXHVFXGIDOJXGC-XZOQPEGZSA-N 625.372 4.876 0 50 KJAA O=C(NC[C@H]1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 845277 VVOSPSQZFGJDPQ-GFCCVEGCSA-N 503.706 4.740 0 50 KJAA Cc1nn(C)c(C)c1CN1C(=O)c2cccc(N3CCN(Cc4cccc(Oc5ccccc5)c4)CC3)c2C1=O 109897630 BMFKHAQJXBNYDO-UHFFFAOYSA-N 535.648 4.948 0 50 KJAA CCCc1nn(C)c2c(O)nc(-c3cc(S(=O)(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)ccc3OCC)nc12 239030916 COLVNLJTOAVVDM-CRYYWNKWSA-N 527.691 4.676 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cccc(-c4ncc[nH]4)c3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952863344 DVQWAMMISGDTKG-IOWSJCHKSA-N 639.753 4.646 0 50 KJAA Cc1cc(N2CCC[C@H](NC(=O)c3ccc(Cn4cc(-c5ccn([C@H]6CC6(F)F)n5)nn4)cc3)C2=O)ccc1Br 2325830608 MZRNGOZITHECSG-ZCYQVOJMSA-N 610.463 4.766 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2917648 BFDHDTAQRPGJDI-FJNIOPPGSA-N 598.677 4.505 0 50 KJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1C 13810077 MZZCPLHZQSNNRO-XYGWBWBKSA-N 520.618 4.711 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3ccoc3)cnc2n1CCCc1ccccc1 14748465 SSOXYQJKTRAXCU-NRFANRHFSA-N 502.571 4.636 0 50 KJAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]42)[C@H]3c2ccc(OC)cc2)cc1 245225881 XYCYZVLQYDBKSS-WHIFQDLJSA-N 604.667 4.820 0 50 KJAA COc1ccc(CN(C(=O)[C@@H]2C[C@H]2C(=O)Nc2ccc(F)cc2F)c2ccc3c(c2)OCO3)c(OC)c1 1775965128 FPPMILVPTIYKFM-WOJBJXKFSA-N 510.493 4.519 0 50 KJAA O=C(c1ccccc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 1857800098 PCJYYFIKAWTOBJ-UHFFFAOYSA-N 514.028 4.852 0 50 KJAA COc1ccc(Br)c2[nH]c(C(=O)O[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C(C)C)cc12 2325861647 WHWBNCYTEQWXHH-VGSWGCGISA-N 501.377 4.760 0 50 KJAA Cc1nonc1CN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(C(F)(F)F)cc1 14989586 NPOQZJZJJYQHIH-IRLDBZIGSA-N 508.541 4.930 0 50 KJAA CCCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1OCC 16732330 XDZTUBPFICBOGE-CNNODRBYSA-N 500.901 4.631 0 50 KJAA CCOC(=O)c1sc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)c(C(=O)OC)c1C 150656345 ASKBTZIWPQXAHJ-ZONZVBGPSA-N 676.725 4.839 0 50 KJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 226823927 OXSDCKPRHHQRMH-OYUWMTPXSA-N 502.567 4.934 0 50 KJAA Cc1ccc([C@H]2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccc(Br)cc4)[C@@H]3C2=O)cc1 230106408 METUVYKPOPQCDB-LJXDPWEESA-N 513.391 4.881 0 50 KJAA COc1ccc([C@H](CC(=O)NCCc2nnc(-c3ccccc3O)o2)c2ccc3cccnc3c2O)cc1 1776111327 OZRNXNKVHQXICE-QHCPKHFHSA-N 510.550 4.586 0 50 KJAA Cc1nn(-c2ccccn2)c2ncc(C(=O)N3CCC(C(=O)NCc4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)CC3)cc12 2325831237 CABLTTJKYKLOLM-UHFFFAOYSA-N 624.920 4.833 0 50 KJAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)CC1 4122832 REHGKQINTJAUTP-UHFFFAOYSA-N 537.483 4.847 0 50 KJAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)CSc2ccccn2)ccc1OC1Cc2ccccc2C1 12098530 MWXFYFZIBRLZOJ-DEOSSOPVSA-N 504.652 4.936 0 50 KJAA Cc1cc2c(=O)n(Cc3cccnc3)c(SCC(=O)Nc3ccc(Br)cc3)nc2s1 20356939 MVXVRTPIXCNFAY-UHFFFAOYSA-N 501.431 4.703 0 50 KJAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 59824132 BMCYAUULTKVNNV-UHFFFAOYSA-N 528.652 4.818 0 50 KJAA COc1ccccc1[C@H]1C=C(c2ccc(Cl)cc2)Nc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)nn21 100876619 FQTGLOFBRWLYCJ-HSZRJFAPSA-N 551.028 4.755 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccccc3F)C2)cc1 170618314 YUHMEBSCOZUTSB-QHCPKHFHSA-N 522.023 4.781 0 50 KJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3sc(=O)n(-c4ccccc4)c3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 226992321 LCXZCSHRMYPTQK-NJDAHSKKSA-N 521.957 4.743 0 50 KJAA C/C(Cl)=C\CON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254349917 HDLFOSIMULSIKY-VXQJNEHZSA-N 542.457 4.521 0 50 KJAA O=C(c1cc(-c2ccc3ccccc3c2)on1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 1775976819 UZGPYFLMBRLODQ-SFHVURJKSA-N 515.385 4.680 0 50 KJAA Cc1ncc(-c2ccc(C)c(S(=O)(=O)N3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)c2)o1 1857739792 SQEIXQDYYAKRCV-SOBDIEDNSA-N 598.810 4.927 0 50 KJAA COc1cc(OC)cc([C@H]2CCN(c3nnc(-c4nc5cc(Br)ccc5n4C)n3C[C@@H]3CCCO3)C2)c1 2325824817 REIRWPORBKABNA-PXNSSMCTSA-N 567.488 4.784 0 50 KJAA Cc1ccc(Br)cc1C(=O)N(C)CC(=O)N1CCC[C@](O)(c2cn(-c3ccc(Br)cc3Cl)nn2)CC1 2325835159 GERDGGXDOUFVJO-RUZDIDTESA-N 639.776 4.726 0 50 KJAA CN(Cc1ccc(Br)c(F)c1)C(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 2325837278 IAGVDCCWLGFEEX-UHFFFAOYSA-N 602.526 4.829 0 50 KJAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(I)c1 1408540 CGJGTFCHMMCQQF-UHFFFAOYSA-N 500.321 4.621 0 50 KJAA Cc1c(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)oc2ccc(Cl)cc12 2866568 BEHLPNXAZOMMJW-UHFFFAOYSA-N 518.016 4.791 0 50 KJAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 35999792 IYOZOWCADJZVQX-DEOSSOPVSA-N 543.414 4.579 0 50 KJAA CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 59778550 WIRHKAAWQTYAEV-UHFFFAOYSA-N 557.982 4.648 0 50 KJAA O=C(Cn1cnc2c(I)cc(I)cc2c1=O)Nc1c(Cl)cccc1Cl 100744114 RDLWKGKWRKEMPE-UHFFFAOYSA-N 599.981 4.551 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCOc4ccccc4OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 150435138 CKDBBLWICCWLRM-OUXZYKPHSA-N 644.746 4.672 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 253397786 BQLVYKBRVKKALB-OJMOVJAGSA-N 635.802 4.989 0 50 KJAA biogenic COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3cc(-c4ccccc4Cl)on3)cc(c1)-n1ccnc1-2 1857724131 NDVBCGVUSADCIZ-UHFFFAOYSA-N 570.005 4.795 0 50 KJAA CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(F)cc2)n1C 59630565 OYNPODPBWHUXMM-UHFFFAOYSA-N 534.455 4.543 0 50 KJAA O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 101134528 SVVKRZQAFRVDED-JDONGJSOSA-N 566.562 4.877 0 50 KJAA O=c1c2ccccc2n(C[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n1C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 150519207 DHKFPTJPVPQBFO-NCRNUEESSA-N 778.998 4.699 0 50 KJAA O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230090795 MAPXRJMSCMUKTM-VPBXCIAMSA-N 532.474 4.832 0 50 KJAA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c(O)c(-c3ccc(OC)c(OC)c3)c(=O)oc12 1848443114 VVOZKYRZQQCBFW-OAQYLSRUSA-N 583.593 4.845 0 50 KJAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(C(=O)c3cccnc3C)CC1)Oc1ccc(cc1)OCCNC2=O 1857706355 GUEZBTRCGLZTJX-UHFFFAOYSA-N 654.695 4.822 0 50 KJAA Cc1ccc(Oc2ccc(Cl)cc2CNC(=O)C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1C 2325834875 XFBFDQPCZFTGPF-UHFFFAOYSA-N 606.510 4.913 0 50 KJAA CSCC[C@H](NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1)C(=O)Nc1ccc2oc(O)nc2c1 2325879157 KMPIWHRMXULWCH-IBGZPJMESA-N 501.568 4.567 0 50 KJAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c(OC)c1 1239157 YHVIXEDWQPEQKX-UHFFFAOYSA-N 526.412 4.896 0 50 KJAA CCOC(=O)c1sc(N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 2058163 WDBPGCMDEZJEKT-LJQANCHMSA-N 507.823 4.948 0 50 KJAA CC(=O)Oc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2I)C(Cl)(Cl)Cl)cc1 3137485 FVMKZAVMGGDGSP-INIZCTEOSA-N 586.666 4.629 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 15659540 RAWGMSPBNPGWIZ-BQKWAYIGSA-N 519.022 4.614 0 50 KJAA O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F 100420057 WDZVWDXOIGQJIO-UJKQEGAGSA-N 517.925 4.669 0 50 KJAA in-vitro CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccccc3C)C2)cc1 170618131 UYEYXCCUJZSKRQ-XMMPIXPASA-N 518.060 4.950 0 50 KJAA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1 239235412 VXFFLTJFIBTXPK-OXXFDUNKSA-N 503.554 4.951 0 50 KJAA COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(OC)cc2)sc2c1CCCC2 245226338 RHERRZJDVNWUSM-GOEWEAILSA-N 512.672 4.729 0 50 KJAA biogenic,in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3ccccc3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252527584 CYDOQQAMNQFHQC-FUFSCUOVSA-N 559.663 4.938 0 50 KJAA COc1ccc([C@@H]2CCCN2C(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c(OC)c1 263586826 YJGJXHFQAIWLAP-XCZPVHLTSA-N 631.726 4.656 0 50 KJAA biogenic CC(C)[C@H](NC(N)=O)C(=O)N[C@H]1CN(C(=O)c2sc3cccc(Cl)c3c2Cl)Cc2ccccc21 2325877168 LGXNOODJJPYXOX-JXFKEZNVSA-N 519.454 4.714 0 50 KJAA Cc1nccc(-c2ccccc2)c1C(=O)N1CCCC(=O)N(CCC(C)C)CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCC1 2356136404 SPEPYEGZGQNTID-DIPNUNPCSA-N 623.798 4.632 0 50 KJAA CC(C)(C)OC(=O)NCCCN(CCCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 44831618 XDUPBDDDCRDPGX-UHFFFAOYSA-N 502.697 4.504 0 50 KJAA COc1ccccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O 150393083 MDGZUEWGTGAXPY-MRVPVSSYSA-N 697.956 4.912 0 50 KJAA O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CCCN(C(=O)C[C@H](NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2Cl)C1 2325834899 XRCBYHMEFAEPTQ-DUHPJZPXSA-N 616.995 4.715 0 50 KJAA Cc1nn(-c2ccccc2F)c(C)c1[C@H]1COCCN1C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 2325876559 ZKMCTUAKRUBPQG-HXUWFJFHSA-N 515.467 4.911 0 50 KJAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 634661 MDISBANDEQKDRY-UHFFFAOYSA-N 504.439 4.538 0 50 KJAA Cc1ccccc1Cn1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)n1 1068669 GENDDKLVXGZSTE-UHFFFAOYSA-N 549.600 4.970 0 50 KJAA Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2Cl)n1C 2859479 AEZKVPIOSWNCAN-UHFFFAOYSA-N 536.883 4.551 0 50 KJAA O=S(=O)(c1cccc2nsnc12)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14879272 TXMDJDDGSTZGCH-OAQYLSRUSA-N 515.682 4.744 0 50 KJAA CC(=O)N[C@H](NC(=S)Nc1c(Br)cc(C)cc1Br)C(Cl)(Cl)Cl 97950670 IFGGDKHQBGDOHV-SNVBAGLBSA-N 512.482 4.639 0 50 KJAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)N1[C@H](c3ccco3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3N1[C@@H]2c1ccco1 239339126 LSRTUJCZRFGEMW-KTKTTYTDSA-N 603.418 4.624 0 50 KJAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O 248020984 MFIXLWYJTVEVGO-IAICDTRLSA-N 604.825 4.668 0 50 KJAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2 263585025 DHSSIOQSQHIKLA-BKMJKUGQSA-N 566.739 4.894 0 50 KJAA biogenic COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263585693 LLLOKNQFZHUCEX-DEOSSOPVSA-N 521.610 4.739 0 50 KJAA biogenic O=C(C1CC1)N(c1ccc(NS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1875338748 KKNWFQSVYPOPQC-UHFFFAOYSA-N 524.542 4.638 0 50 KJAA CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(c2ncc(Br)c(OC)n2)CC1 1875351503 YJTHHLIZBVOCSL-UHFFFAOYSA-N 594.919 4.567 0 50 KJAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CC(O)(CCc4cn(-c5cc(Cl)ccc5Br)nn4)C3)c12 2325831703 OJFINKKQORDZEI-UHFFFAOYSA-N 606.912 4.760 0 50 KJAA CCOC(=O)c1c(NC(=S)N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc2c1CCCC2 2071634 MQSJVQXSCUXDOG-OAHLLOKOSA-N 514.928 4.949 0 50 KJAA COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2)cc1 2851087 WTMOUFUBUULVPE-UHFFFAOYSA-N 537.439 4.943 0 50 KJAA Cc1cccc(OCC(=O)Nc2cc(NC(=O)COc3cccc(C)c3)cc(C(=O)NC(C)(C)C)c2)c1 9136494 RMLSEQLNVYHQBQ-UHFFFAOYSA-N 503.599 4.867 0 50 KJAA CCOC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)n(C)c2cc(Br)c(OC)cc12 12413922 XXJMHTUHTFXXAQ-UHFFFAOYSA-N 500.798 4.753 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3nc4ccccc4n3C)cnc2n1CCc1ccccc1 102169831 ILDOCZWJYCJBQX-VWLOTQADSA-N 552.635 4.682 0 50 KJAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(OCc2ccccc2)cc1 239425664 UYXUQXBCXWRJIC-GFDXUBCRSA-N 533.580 4.863 0 50 KJAA O=C1C(c2cc(=O)c3ccccc3[nH]2)=C(CSc2ccc(Cl)cc2)N[N+]1=c1[nH]c2ccccc2s1 334157665 GHLZPQNMRKCQRR-UHFFFAOYSA-O 518.043 4.745 0 50 KJAA Cc1ccc(C(=O)N[C@@H]2CCCN(c3c(C)cc(Br)cc3C)C2)c(-n2cc(CN3CCN(C(=O)OC(C)(C)C)CC3=O)nn2)c1 2325845332 FBQUACHIXQLIJF-RUZDIDTESA-N 680.648 4.933 0 50 KJAA COc1ccc(CCNS(=O)(=O)c2cc(C(=O)N3CCN(Cc4cccc(Cl)c4)C(=O)C3)c(Cl)cc2Cl)cc1 2325846715 NPERJMGUJFSEBP-UHFFFAOYSA-N 610.947 4.661 0 50 KJAA Cc1cc(C(=O)N2CCCCNC(=O)[C@]3(CCCc4ccccc43)NC(=O)CN(CCC(C)C)C(=O)C2)c2cc(Cl)ccc2n1 2356135710 PSFFRTUAYRLTAC-PGUFJCEWSA-N 632.205 4.772 0 50 KJAA O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1nc2ccccc2[nH]1 6460745 FUFALFMXJNOQJH-UHFFFAOYSA-N 501.490 4.566 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3ccccc3)C2)c1 9382452 ZJUALTYVJHVESE-HSZRJFAPSA-N 504.033 4.642 0 50 KJAA O=C(/C=C/c1cccc(F)c1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 22917872 JXZJNOJHRHZZBW-MDZDMXLPSA-N 514.645 4.622 0 50 KJAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)CC1 59620398 MRBGDXFMDRITFZ-UHFFFAOYSA-N 553.910 4.605 0 50 KJAA CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc3)cc2)CC1 100189122 SBBYGEKAWFCGKJ-UHFFFAOYSA-N 556.084 4.958 0 50 KJAA O=C(c1ccccc1)c1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(C(=O)c5ccccc5)c3)C(=O)[C@@H]42)c1 216046354 XDQQGNXZUDBWGW-FEUQIALASA-N 606.634 4.876 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(CC(C)C)n1 888090362 VCRBQHVRKAKVTK-AFPDSDBBSA-N 620.751 4.645 0 50 KJAA CCn1nc(CC(C)C)cc1C(=O)N1CCCNC(=O)c2ccc(c(OC)c2)Oc2cccc(F)c2CNC(=O)CCC1 1704318698 QBJROOXOMPXWGP-UHFFFAOYSA-N 593.700 4.714 0 50 KJAA COc1ccccc1[C@@H](CCNC(=O)[C@@H]1Cc2cc(NC(C)=O)ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@H]12)c1ccco1 1848442805 JWGZQAOWWBKGIV-UESXZWMDSA-N 606.723 4.911 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)cc1)c1cccc(-n2nccc2C(F)(F)F)c1 1875336584 CBURANFWYKCVOI-UHFFFAOYSA-N 556.448 4.753 0 50 KJAA Cc1ccc(N2N=C(Br)C[C@H]2C(=O)N2CCN(C(C)(C)c3cn(-c4ccc(Br)c(F)c4)nn3)CC2)cc1 2325831296 DDYNPZVKWMVFBF-QFIPXVFZSA-N 633.364 4.844 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)c2ccc(Cn3cc(-c4ccn([C@H]5CC5(F)F)n4)nn3)o2)C1=O 2325831822 QSMPJABROPLEQG-OFNKIYASSA-N 614.451 4.668 0 50 KJAA COc1nc(C(=O)N2CCO[C@H](Cc3cn(-c4cccc(Br)c4C)nn3)C2)cc2ccc(Br)cc12 2325832715 PFABNPWPLIYYFZ-LJQANCHMSA-N 601.299 4.741 0 50 KJAA COc1ccc2nc(SCC(=O)Nc3ccccc3NC(=O)CSc3nc4ccc(OC)cc4[nH]3)[nH]c2c1 6459022 VGBVREAUGOQFGM-UHFFFAOYSA-N 548.650 4.918 0 50 KJAA O=C(c1ccco1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3 12244987 KKHGDPCRAPDIOU-UHFFFAOYSA-N 511.578 4.724 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 252522987 BOYPMCVOEHOKMU-JPYDJGNCSA-N 666.816 4.769 0 50 KJAA O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCc1nc(-c2ccc(Br)cc2)n[nH]1 1875358585 BCAPFHVWQTWCQZ-UHFFFAOYSA-N 501.772 4.577 0 50 KJAA CCOc1ccc(Br)c(C(=O)N2CCC(C(=O)NCc3cn(-c4cccc(C)c4Br)nn3)CC2)c1F 2325832401 GSRXDOQUDGEMFU-UHFFFAOYSA-N 623.321 4.807 0 50 KJAA Cc1cc(Cl)ccc1CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1 2325834287 GYFIWBUEVJEWTI-UHFFFAOYSA-N 605.563 4.910 0 50 KJAA COc1cccc(/C=C/c2cc(C(=O)NC[C@@H]3[C@H](C)N(C)CCN3C)c3cc(Br)ccc3n2)c1 2325856012 YYWKMPCNMFYBRE-WZZGFMSNSA-N 523.475 4.540 0 50 KJAA COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)CCN(C)C)c2ccccc2CC3)cc(OC)c1OC 5221401 YTKCEXKGQFVUGH-UHFFFAOYSA-N 503.599 4.680 0 50 KJAA O=C(Cn1cnc2ccccc21)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 102585112 JMLRMHSPCRZQLX-AREMUKBSSA-N 541.671 4.815 0 50 KJAA COc1ccccc1N(C[C@H](O)COc1ccc(OC[C@@H](O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 170621450 AGOLLMOLNHTNHS-KYJUHHDHSA-N 748.876 4.974 0 50 KJAA N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1 575629341 RCPHMUPZDFKBDS-HEVIKAOCSA-N 620.750 4.881 0 50 KJAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1 2882903 GPPUJNCFPVSZOE-UHFFFAOYSA-N 522.030 4.861 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCc3nc4ccccc4n3C)c(=O)cc1[C@H](NC(C)=O)CC2 252570637 XALHCNFDLCSCHT-UHSQPCAPSA-N 655.796 4.935 0 50 KJAA CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 255284684 YLHXSKZGPASTOD-ZMZOTGGVSA-N 923.147 4.589 0 50 KJAA biogenic Cc1ccc(Cl)c(S(=O)(=O)Nc2ccc(NC(=O)CCn3c(=O)nc(O)c4ccccc43)cc2)c1Cl 1875361710 ZFDCNTOCQQPNSD-UHFFFAOYSA-N 547.420 4.547 0 50 KJAA Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1CCCNC(=O)c2nn(CCC(C)C)c3c2C[C@@H](CC3)NC(=O)CCC1 2100532888 ISPWULAMVONZBV-LJQANCHMSA-N 670.780 4.551 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccc(C)cc2)cc1Br 1219342 KIBROGDLNPMBGI-UHFFFAOYSA-N 503.418 4.909 0 50 KJAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(c2ccccc2F)CC1 100274094 XRJPLTZSQHERPT-UHFFFAOYSA-N 536.456 4.672 0 50 KJAA CO[C@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169712937 BBNQHOMJRFAQBN-VBYYLGPJSA-N 725.788 4.567 0 50 KJAA O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2 1875351709 GCNSFSAEUYPZHT-UHFFFAOYSA-N 526.468 4.527 0 50 KJAA Cc1nc(C)c(C(=O)N2CC(=O)N[C@@H](C)c3nc(cs3)C(=O)N[C@H](Cc3ccccc3)c3nc(cs3)C(=O)N[C@H](c3ccccc3)C2)o1 2356136474 WHGALPHQJNIRCW-AMDXRBSFSA-N 683.816 4.723 0 50 KJAA CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1 1232501 DKJFIDYDODCNCL-MRXNPFEDSA-N 538.682 4.820 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(SC)cc1 2883473 DGCOMWONYSJBCR-UHFFFAOYSA-N 513.641 4.600 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3ccccc3Cl)c2=O)=N1 43759572 KCRYWINUIVXZAX-XOYGFPHKSA-N 507.036 4.694 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)cc(C)c2N(C(=O)CN2C(=O)c3ccccc3C2=O)C1(C)C 150442421 NTSQSEWKRURPBO-UHFFFAOYSA-N 764.856 4.517 0 50 KJAA O=C(c1ccccc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C(=O)N(c6cccc(C(=O)c7ccccc7)c6)C(=O)[C@H]45)[C@H]3C2=O)c1 239433054 XDQQGNXZUDBWGW-SQMXJRCQSA-N 606.634 4.876 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(CCOc2ccc(OC)cc2)CC1 263585771 MGLQXUPNYIZFTC-ITHXBFNESA-N 716.876 4.921 0 50 KJAA biogenic O=C(Cc1ccc(N2CCNC2=O)cc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 299773545 FPEBOCHMEOTRPU-NDEPHWFRSA-N 531.628 4.727 0 50 KJAA COC(=O)C[C@@H](c1cccc(Br)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415674 WPBOUSIQDTWLQQ-QYBDOPJKSA-N 542.382 4.787 0 50 KJAA biogenic COc1cc2ccc1OCCCN(C(=O)c1ccc[nH]1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C 1775979967 QSGCPLPSNSPCRO-NDEPHWFRSA-N 638.725 4.517 0 50 KJAA COc1cc2ccc([C@H](C)NC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)c(OC)c3)cc2cc1OC 1875351710 GDQUDPFDPFZAOZ-KRWDZBQOSA-N 513.616 4.533 0 50 KJAA C[C@]1(C[C@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)NC(=O)NC1=O 2325838649 VPFOJRTYQKCIMK-ONOMSOESSA-N 615.539 4.982 0 50 KJAA CC[C@H](CN(C)C)N(C(=O)c1nc(C)n(C2CC2)c1C)[C@H](C(=O)NCCc1cccc(F)c1)c1cc(F)ncc1C 2325839061 HQNUGAQRXULJDE-GIGWZHCTSA-N 566.697 4.699 0 50 KJAA COC(=O)[C@]1(c2cccc(Br)c2)CCN(C(=O)C[C@H](NS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)C1 2325847645 MVFQHJWIHZGNDV-RPLLCQBOSA-N 605.938 4.856 0 50 KJAA CC(=O)Nc1ccc(N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 1187831 KKSPOBCJSZUSFQ-INIZCTEOSA-N 526.589 4.788 0 50 KJAA O=C(O)CN1C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)N=C(c2ccccc2)c2ccccc21 2564733 WCXYOLGTVDFYTE-PMERELPUSA-N 531.568 4.820 0 50 KJAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1Cl 2920877 ZHIATKLLLVYYDP-LWUPDDLQSA-N 519.022 4.614 0 50 KJAA CN(Cc1cccc(OCCN2CCN(C(=O)c3cncs3)CC2)c1)Cc1cccc2ccccc12 11968651 JRXLMBVGVPKJFE-UHFFFAOYSA-N 500.668 4.765 0 50 KJAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO[P@@](=O)(O)OC[C@H](O)CO 43898796 PAGKVQGBMADPCS-XSQXPFHXSA-N 501.601 4.735 0 50 KJAA in-vitro Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2 51951669 KXMZDGSRSGHMMK-VWLOTQADSA-N 506.658 4.882 0 50 KJAA investigational Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)ccc1OC(C)C 101123960 CHTIUBNHJMKNDU-MTDXEUNCSA-N 561.667 4.598 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)C[C@H]1C 888089115 IHSJMGCXPNXLOG-IIBLFJOKSA-N 674.062 4.797 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)[C@H]1Cc3ccccc3C(=O)N1)CCc1c([nH]c3ccccc13)C2 1857706539 KMTPCLUOCBRFET-MUUNZHRXSA-N 523.633 4.666 0 50 KJAA Cc1cccc(NC(=O)[C@H](CC2CCC(F)(F)CC2)N(CCn2ccnn2)C(=O)[C@H]2C[C@H]3COC[C@H](C3)C2)c1 2325823539 WEFRDXNYDLKDID-UHCVVMIDSA-N 543.659 4.701 0 50 KJAA CN(Cc1cccc(Cl)c1Br)C(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O 2325838985 FNIINHQWEMWVTK-UHFFFAOYSA-N 606.908 4.531 0 50 KJAA CNc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 8857507 OYQRWYDAQLVXAL-UHFFFAOYSA-N 520.028 4.916 0 50 KJAA COc1cc(OC)c(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc1Br 22077914 SOLXHUQULWWQRY-XMMPIXPASA-N 508.420 4.972 0 50 KJAA COc1cccc2c1[C@@H]1CN(CCCCn3c(O)nc4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2 29747110 WDTAYDBPNYFWDR-WOJBJXKFSA-N 555.660 4.671 0 50 KJAA aggregator,biogenic,investigational O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21 59626974 DKPRRCLKFIYENA-GMAHTHKFSA-N 552.125 4.847 0 50 KJAA COC(=O)CC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCN(c2ccccc2F)CC1 206612545 CCAONXZFFBNPSD-QPPBQGQZSA-N 507.572 4.810 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3)o2)C[C@H]1C 888089114 IHSJMGCXPNXLOG-HYOGTITLSA-N 674.062 4.797 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)CCC(=O)N3CCCCCC3)CC1)C(=O)NC2 1772713198 HCRDPDQDXMWEOL-UHFFFAOYSA-N 728.843 4.858 0 50 KJAA Cc1sc2nc(SCC(=O)N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 2325844355 FWIRCUVPQNONKZ-UHFFFAOYSA-N 600.141 4.732 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)cc2)cc1 2885141 ULXWFBHOSBOHQZ-UHFFFAOYSA-N 529.618 4.703 0 50 KJAA COc1ccccc1-c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c(N(C)C[C@H]2COCCO2)n1 11976811 WQCALVVKNYNFMZ-DEOSSOPVSA-N 536.717 4.527 0 50 KJAA COCc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1CCc1cccc(Cl)c1 14986225 LWFNITXCCHUXFR-MHZLTWQESA-N 534.100 4.515 0 50 KJAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(OCc4ccccc4)cc3)c2=O)=N1 100837964 CBDTWJMCTKRCFB-MKWGYRPRSA-N 530.671 4.827 0 50 KJAA O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2560021 ZRJAMVZQFHAZAE-NRFANRHFSA-N 529.330 4.531 0 50 KJAA C[C@H](NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1 2853432 BJCAUVAEJVNYDV-SFHVURJKSA-N 506.031 4.820 0 50 KJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cc(Cl)c(Cl)cc1Cl 2874514 CSEISPHBILCPSN-UHFFFAOYSA-N 504.592 4.953 0 50 KJAA O=C1[C@@H]2[C@@H](C(=O)N1c1nccs1)C1(Br)c3ccccc3C2(Br)c2ccccc21 2907585 SIEWRTDAFZHQHT-RKAKKKFESA-N 516.214 4.553 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@@H](C)CCn3cccn3)cnc2n1CCCc1ccccc1 102004464 ZPHZCFXLPAMOKD-JTHBVZDNSA-N 544.656 4.518 0 50 KJAA COc1ccc2ccccc2c1CN[C@H]1C[C@@H](C(=O)NCCc2ccc3c(c2)OCO3)N(Cc2ccccc2)C1 102168945 ZGYAEQGCJKHBDI-WNJJXGMVSA-N 537.660 4.669 0 50 KJAA CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4nc(-c5ccccc5)oc34)CC2)cc1 1857798697 YRYSXYRSPNVIHU-UHFFFAOYSA-N 539.617 4.665 0 50 KJAA C[C@H](c1ccc(F)c(Br)c1)n1cc(-c2cc(NC(=O)[C@@H]3Cc4ccccc4CN3S(C)(=O)=O)ccc2F)nn1 2325831675 NAEZOAYNVNTYKF-DXPJPUQTSA-N 616.488 4.920 0 50 KJAA Cc1cc(NC(=O)C(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)ccc1-c1ccc(Br)cc1 2325833151 ASZQCXRGRFFJOS-UHFFFAOYSA-N 615.322 4.875 0 50 KJAA COC(=O)[C@@H]1C[C@@H](n2cc([C@@H](O)c3ccc(Cl)cc3)nn2)CN1C(=O)c1cc(-c2ccc(C)cc2C)nc2onc(C)c12 2325836126 DIEKPXAKRALCQC-LARUCZGFSA-N 601.063 4.770 0 50 KJAA COCc1cnc(OC)c(C(=O)N2CC(NC(=O)[C@@H]3C[C@]3(C)c3ccc(F)c(F)c3)(c3ccc(Br)cc3)C2)c1 2325844547 KWMJVSSPUURJPG-RBISFHTESA-N 600.460 4.723 0 50 KJAA Cc1ccc(C(=O)N2CCN(Cc3ccc(Br)cc3)C(=O)C2)c(-n2cc(CCN3CC[C@H](C)C(C)(C)C3)nn2)c1 2325845589 LPZWVTMPJCVQKE-QHCPKHFHSA-N 607.597 4.733 0 50 KJAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5OC)CC4)c3N2)c1 650823 FIHJKARWBSZRPV-NFBKMPQASA-N 515.536 4.523 0 50 KJAA CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1CCOC 2838570 BEIULBGLMVUCQN-UHFFFAOYSA-N 503.466 4.879 0 50 KJAA CC(=O)N1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3Cc2ccc(F)cc2Cl)C1 8673804 PZFJKUSIKIRBSJ-UHFFFAOYSA-N 518.397 4.613 0 50 KJAA Cc1c(C(=O)N(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@H]2CCCO2)[nH]c2ccc(Cl)cc12 20784554 MHFREDCVGLDISN-DEOSSOPVSA-N 512.050 4.662 0 50 KJAA CCOC(=O)c1nn(C)cc1CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CN(C(=O)OC(C)(C)C)C1 685944049 YKGDEKYDSKCJHC-UHFFFAOYSA-N 560.651 4.967 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3sc(C(C)C)nc3C)C[C@@H]21 1875240777 IHXXCTPSTHCWCB-VQTJNVASSA-N 521.639 4.752 0 50 KJAA CCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)N[C@H]3CN(Cc4ccccc4)C[C@H]3C)c2)c1 2325850097 LTJOPRIFBPNJTF-IBVKSMDESA-N 500.599 4.758 0 50 KJAA O=C(N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl)c1ccccc1F 2951936 WRVKQMZCLQIPRK-CQSZACIVSA-N 546.620 4.843 0 50 KJAA COc1cc([C@@H]2c3sc(O)nc3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@@H]54)[C@H]23)ccc1O 245326437 JYKQUDWPKABQBK-XWWMBOKLSA-N 541.050 4.894 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586198 RFEKEWRXWKHBCI-RWAXGWBCSA-N 634.818 4.680 0 50 KJAA biogenic O=C(Cc1ccc(N2CCNC2=O)cc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 299773543 FPEBOCHMEOTRPU-MUUNZHRXSA-N 531.628 4.727 0 50 KJAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCc2csc(-c3cccnc3)n2)cc1 824692094 ICPPVDTVPREZSH-UHFFFAOYSA-N 501.564 4.790 0 50 KJAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)C[C@H]3CC3(F)F)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772816987 FKVNMGCWIHWKRZ-DEOSSOPVSA-N 665.690 4.720 0 50 KJAA O=C1NCCCN(C(=O)c2cc3ccccc3o2)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cccc4ncsc34)C[C@H]12 1875242718 YQVBITDUKYZLDZ-FTJBHMTQSA-N 594.693 4.939 0 50 KJAA C[C@H]1CN(C)CCN1c1ccc(Br)cc1NC(=O)C(=O)NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 2325834677 RTOIHLWAEZDDJV-QFIPXVFZSA-N 618.576 4.634 0 50 KJAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@@H](CCn3cc(-c4cc(Cl)cc(Cl)c4)nn3)CC2)cc1C 2325836843 WZQWVWUGBWAREL-LQCMOVKCSA-N 620.603 4.712 0 50 KJAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)NCc1ccccc1Cl 55107757 GHBKPERRMSVMOD-UHFFFAOYSA-N 528.056 4.814 0 50 KJAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc2ccccc2c1 100656358 MIYHULQEZFNUGE-JBOQNHBVSA-N 632.758 5.000 0 50 KJAA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc(OCc2ccccc2)cc1 239309063 HFALMJXTOYRLED-NPFIHWEYSA-N 533.580 4.863 0 50 KJAA COc1ccc([C@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1772493007 OJYUOKXDBFCSNP-ZTOMLWHTSA-N 671.747 4.964 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)c2csc(Nc3ccccn3)n2)C1=O 1875317718 AMIVUKNGZXAWBM-MRXNPFEDSA-N 500.422 4.586 0 50 KJAA C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)C(=O)Nc2cnn(Cc3ccc(Br)cc3Cl)c2)CC1 2325834349 ILUZXULBIOSGTI-INIZCTEOSA-N 609.750 4.954 0 50 KJAA Cc1c(Br)cccc1-n1cc(CCC2(O)CN(C(=O)COc3ccc4cc(Br)ccc4c3)C2)nn1 2325836252 HQOMJLIHPANFHY-UHFFFAOYSA-N 600.311 4.839 0 50 KJAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1 1136935 BLIQOOQUGXDHCO-CQSZACIVSA-N 522.412 4.853 0 50 KJAA Nc1c(Cl)cc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1Br 2054537 OZMFYRAVADZCHD-UHFFFAOYSA-N 518.589 4.592 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2189940 VRQZNFIWLWGVPJ-FQWZWQHVSA-N 594.645 4.918 0 50 KJAA CCOc1ccc(CCNS(=O)(=O)c2cc(C3=NN[C@H](Nc4ccc(OCC(N)=O)cc4)c4ccccc43)ccc2C)cc1OCC 4574450 SXKXRJGWZNLUPL-DHUJRADRSA-N 657.793 4.644 0 50 KJAA COc1ccc2c(c1)[C@@H](NC(=O)CSc1nnc(COc3ccccc3Cl)n1-c1ccccc1)CO2 45068243 HAVBXJSOSRQNNZ-NRFANRHFSA-N 523.014 4.850 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 206251453 WHBNPIZYXNLZDH-XMMPIXPASA-N 613.715 4.988 0 50 KJAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)ccc1O 245238605 WCTKTYHWENFIRK-IRPDIANVSA-N 574.602 4.847 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc4c(s3)CCC4)c(=O)cc1[C@H](NC(C)=O)CC2 252538920 NIYIYLBOTBYWCY-HSZRJFAPSA-N 620.772 5.419 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3ccccc3F)c(=O)cc1[C@@H](NC(C)=O)CC2 888088812 SCEPNONINIXCFM-VWLOTQADSA-N 577.653 4.511 0 50 KJAA C[C@@H]1CC[C@H](C(=O)N2CCOC[C@@H]2c2cn(-c3c(Cl)cc(Cl)cc3Cl)nn2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 2325835703 ROVPWFRODKPHDO-SOWRMCNRSA-N 602.906 4.979 0 50 KJAA CC1(c2cn([C@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)CN(C(=O)c2cc(Br)cc(-n3cccc3)c2)C1 2325846543 JKHOFLHODWADEN-QHCPKHFHSA-N 624.337 4.986 0 50 KJAA Cc1cc(C)n2nc(C(=O)N3CC(NC(=O)c4cc(-c5ccc(Cl)cc5)on4)(c4ccc(Br)cc4)C3)nc2n1 2325847354 GEAFWKLRTZVJFI-UHFFFAOYSA-N 606.868 4.593 0 50 KJAA COc1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3Cl)n2C[C@H]2CCCO2)cc1 20357295 QCDLUBRMEOXEOD-LJQANCHMSA-N 503.024 4.737 0 50 KJAA COc1ccc(NC(=O)[C@H](c2csnn2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN2C(=O)c3ccccc3C2=O)c(OC)c1 150346514 MXGNBLWGXWYEON-SANMLTNESA-N 639.612 4.579 0 50 KJAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(Br)cc5Cl)o4)[C@H]3SC2)s1 150385923 YHGANNMAJUUPJI-DYESRHJHSA-N 657.977 4.579 0 50 KJAA COc1cc(OC)cc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170615385 SAPGITXGCHVGDQ-OAQYLSRUSA-N 511.962 4.847 0 50 KJAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(Cc1ccc(C(=O)O)cc1)CCCC(=O)N[C@H]2Cc1ccccc1 1775983057 HCGUZKZEQMFCOA-WNJJXGMVSA-N 672.808 4.691 0 50 KJAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4c[nH]nc4C4CCCCC4)C3)[C@@H]2CCCC(=O)N1 1857726048 UUEGIGLJXILFJY-CEMRLSHNSA-N 539.765 4.878 0 50 KJAA Cc1ccc(OCC(=O)N2CCN(c3oc(-c4cccs4)nc3S(=O)(=O)c3ccc(C)cc3)CC2)cc1 1857800157 AZHDZWOZWVBKDP-UHFFFAOYSA-N 537.663 4.580 0 50 KJAA CN(C)CCn1ncc(C(=O)N[C@@]23CC[C@@H](C[C@H]2n2cc(-c4cc(F)c(Br)c(F)c4N)nn2)C3)c1-c1ccccc1 2325830375 HJKXAWAJXUHJSX-GMIGXCCPSA-N 625.522 4.907 0 50 KJAA CCN1CCN(c2ccc(C(=O)N3C[C@H](C)N(Cc4cn([C@@H](C)c5ccccc5Br)nn4)[C@H](C)C3)cc2F)CC1 2325832140 ZUHJLUGLRJAAFX-ZRBLBEILSA-N 612.592 4.666 0 50 KJAA COc1ccc(C(=O)N2CCN(CCOc3ccc(CN(C)Cc4ccc5ncccc5c4)cc3)CC2)cc1 12040063 LZLRKGWMYMJJTI-UHFFFAOYSA-N 524.665 4.712 0 50 KJAA CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)C(=O)O)cccc12 24640039 LUBOPDUYHWABFG-NDEPHWFRSA-N 647.775 4.867 0 50 KJAA in-vivo CCOC(=O)C(Cc1cc(I)c(Oc2ccc(OC)cc2)c(I)c1)C(=O)OCC 97950286 OJVCQVQZENDYOD-UHFFFAOYSA-N 624.209 4.982 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 150346771 OURLWUZTBIMTHX-RISWYLRJSA-N 637.508 4.616 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ncc(C)s3)c(=O)cc1[C@@H](NC(C)=O)CC2 252536701 JEWNRFUMYHQCMT-JTHBVZDNSA-N 612.774 4.800 0 50 KJAA COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263586097 PZAKEZOODSVUDR-UZTOHYMASA-N 509.580 4.746 0 50 KJAA biogenic COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCC(=O)Nc2ccccn2)cc1 1857526429 GHVBNLKOMCXRMT-UHFFFAOYSA-N 511.534 4.524 0 50 KJAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc3[nH]ccc3c2)CCCNC(=O)c2csc1n2 1857688825 HMUBMZWYRDXYSN-SVEHJYQDSA-N 669.833 4.884 0 50 KJAA CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O 1857784207 PGIRCXWAANHKJP-VDKIKQQVSA-N 506.599 4.968 0 50 KJAA CC[C@@H]1C=CC=CC[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@H](C)[C@@H](C[C@@H]1O)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@@H]2C 2332922368 SCVGLVGTMYJVOI-ZXUKBYMXSA-N 807.075 4.853 0 50 KJAA COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1Br 4123098 UOMSHTLRLMGNOY-UHFFFAOYSA-N 553.482 4.547 0 50 KJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NCc3cccc(F)c3F)cc12 14534920 KYYSTPZBYQHSLA-CRAIPNDOSA-N 500.546 4.877 0 50 KJAA C=CC1=C(C)/C(=C\C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O 100350124 QBUVFDKTZJNUPP-HGRWLXSMSA-N 582.657 4.807 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653405 ZSYAKYFHYPQYFZ-DCFHFQCYSA-N 650.172 4.827 0 50 KJAA biogenic CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2C(=O)O)c(Br)c1 1875361392 YXZIEVDCQLWYFW-UHFFFAOYSA-N 504.358 4.792 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@@H](c4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)C[C@H]3C)CC2)cc1 2325829707 QGPPDGWWCCBCFV-WOJBJXKFSA-N 626.010 4.637 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NC[C@]2(Cn3cc(-c4cc(F)c(F)cc4F)nn3)CC23CCC3)c(C)c1C 2325830357 GWIUNTLKILHNNO-PMERELPUSA-N 603.711 4.950 0 50 KJAA Cn1c(=O)c(Cn2cc([C@H]3COCCN3C(=O)c3ccccc3C(=O)c3ccc(Cl)c(Cl)c3)nn2)cc2ccccc21 2325830874 SSCNIIHAVWFUCI-MUUNZHRXSA-N 602.478 4.930 0 50 KJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 628852 MXOREEPIMFXSCT-UHFFFAOYSA-N 531.609 4.918 0 50 KJAA O=C(c1ccccc1)N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)CC1 714874 DQRPVUSBQPHQSC-RTWAWAEBSA-N 562.390 4.904 0 50 KJAA C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1 1139872 OMLOJBNRJUMIAA-MRXNPFEDSA-N 520.438 4.889 0 50 KJAA CN1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14740841 DQQGHZHXCMTFJK-IWVFXYMLSA-N 516.661 4.656 0 50 KJAA O=C(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)NS(=O)(=O)Nc1nc(Cl)ccc1Cl 16310244 SSHRXDYSNMAWNY-UHFFFAOYSA-N 515.382 4.991 0 50 KJAA COc1ccc(CN2C[C@@H](C(=O)NCc3cc(C)cc(C)c3)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC 102737405 XIDUNQRPGPFOBU-LOSJGSFVSA-N 533.644 4.853 0 50 KJAA C[C@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2C1=O 150392041 CHNIEYPURBVZAK-OAHLLOKOSA-N 665.499 4.686 0 50 KJAA COc1ccc(NC(=O)CCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c(OC)c1 252532994 FQYPOUDEQQMSIC-XMMPIXPASA-N 605.688 4.711 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(Cc3cscn3)CC1)C(=O)NC2 1772713955 XAURPSKZAFKBNS-UHFFFAOYSA-N 644.750 4.805 0 50 KJAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCn3ncc(-c4cn([C@@H](C)c5c(F)cc(F)cc5F)nn4)c3C2)cc1 2325847465 IZQHMNMBCUTDHT-SFHVURJKSA-N 610.600 4.832 0 50 KJAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Br)C(Cl)(Cl)Cl)c1 855840 VSHRYOUBWFCJDE-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA Cc1ncsc1CCOc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2cn(C)c3ccccc3c2=O)c1 19145729 LETHQBUHPDMHOJ-QHCPKHFHSA-N 517.651 4.746 0 50 KJAA Cc1cc(Br)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)c(C)cc3Br)[C@@H](C)C2)cc1C 222253676 UKKCKOXRXMNRRR-KRWDZBQOSA-N 594.391 4.529 0 50 KJAA CSCC[C@H](C(=O)N[C@@H](Cc1cccc(Br)c1)CC1CC1)N1C(=O)c2ccccc2C1=O 2325876025 ISKRIFDNBCAHBP-DENIHFKCSA-N 515.473 4.694 0 50 KJAA CCOc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1073238 XEIAWFNUTRBZDY-UHFFFAOYSA-N 504.992 4.590 0 50 KJAA CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2840884 VGJHVRCSCZEARI-UHFFFAOYSA-N 528.849 4.928 0 50 KJAA O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1I)c1ccccc1 3832462 ZQMNDNAUYWCFTJ-UHFFFAOYSA-N 502.337 4.779 0 50 KJAA O=C(NCc1nc(-c2ccccc2)cs1)c1ccc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)[nH]c1=O 11871939 GZQCUYRZPFGWMP-UHFFFAOYSA-N 535.069 4.565 0 50 KJAA O=C(/C=C/c1cccs1)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20774088 XNNKMXWQSRRNOQ-RTHIIRHPSA-N 516.711 4.792 0 50 KJAA CC(C)(C)C(=O)OC[C@H]1O[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 100073324 PLXCBOJERHYNCS-CRSSMBPESA-N 600.746 4.764 0 50 KJAA O=C(O)[C@@H](Oc1c(I)cc(I)cc1I)c1ccccc1 101014754 NEBCYCQOXXVBHK-LBPRGKRZSA-N 605.935 4.705 0 50 KJAA CN(Cc1ccc(OCCN2CCN(C(=O)c3[nH]nc4c3CCCC4)CC2)cc1)Cc1cc2ccccc2s1 102667288 LZEHZVCGSOYDHY-UHFFFAOYSA-N 543.737 4.972 0 50 KJAA COc1ccc(NC(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)N(Cc2ccccc2C)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 150345876 RPBWQPCLMQWQDE-JGCGQSQUSA-N 637.689 4.968 0 50 KJAA COc1cc([C@@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150345950 WLJLCLRWYKNUBI-YTTGMZPUSA-N 654.695 4.856 0 50 KJAA Cn1c(=O)oc2cc(CNC(=O)N3CCC[C@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)ccc21 1875302479 RXUWXFKSGULAEC-RUZDIDTESA-N 503.430 4.636 0 50 KJAA CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4[nH]c(-c5ccc(Cl)cn5)nc4c3)c(Cl)cc21 2325851297 VSWMDCBSVFAUJM-UHFFFAOYSA-N 502.383 4.642 0 50 KJAA O=C(Nc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1)c1ccccc1Br 1127438 YPJSZKMFONLCNI-UHFFFAOYSA-N 552.907 4.647 0 50 KJAA CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C 101683624 SCQJDNYUMSKATK-UIOOFZCWSA-N 595.693 4.637 0 50 KJAA C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C 103620169 LUNRTVLIFYTBNX-IXDOHACOSA-N 603.704 4.854 0 50 KJAA COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 245309476 DMXMMMPKGRBCHA-NGSHPTGOSA-N 533.506 4.868 0 50 KJAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 263586061 PLDFFTYTELYRCX-WNJJXGMVSA-N 640.737 4.959 0 50 KJAA biogenic CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cc3ccccc3[nH]2)CCCNC(=O)c2csc1n2 1772817844 UDLUVYNOMOUWCD-OUTSHDOLSA-N 669.833 4.884 0 50 KJAA N=c1nc(Oc2ccc(-c3noc(-c4cccc(Br)c4)n3)cc2)[nH]c(=Nc2ccccc2)[nH]1 1875352285 AATZFLKGGHNNQC-UHFFFAOYSA-N 502.332 4.721 0 50 KJAA CN(CCN(C)C(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cccc(Cl)c1)Cc1cn(-c2ccc(Br)c(Cl)c2)nn1 2325835302 ISCIUYTYDLTIOV-OFVILXPXSA-N 608.368 4.837 0 50 KJAA C[C@@H](c1ccc(F)c(Br)c1)n1cc(CN2CCN(C(=O)c3cc(-n4cccc4)ccc3Br)CC2=O)nn1 2325847985 XOAKLSFDGBKDDV-KRWDZBQOSA-N 630.316 4.827 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1c(-c3ccccc3)noc1C)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356133892 KMLAWGLSRVXKEC-IHMJZKOGSA-N 661.785 4.618 0 50 KJAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Br)C(Cl)(Cl)Cl)c1 855841 VSHRYOUBWFCJDE-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(Br)cc4)o3)CC2)c1 8597148 AXEHTCANTZPOFZ-UHFFFAOYSA-N 517.445 4.595 0 50 KJAA O=C(NCc1cc2ccccc2s1)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)C1 11790807 BHUCRLAXMAQVLI-OAQYLSRUSA-N 510.619 4.625 0 50 KJAA O=C1c2cccc(N3CCN(Cc4c[nH]nc4-c4ccc(Cl)cc4)CC3)c2C(=O)N1Cc1ccsc1 55211652 ZVHQGPVHNZWIPE-UHFFFAOYSA-N 518.042 4.910 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)C2)cc1 97969689 XRJDCJDSQPIIET-QHCPKHFHSA-N 522.023 4.781 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCc3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2 150653822 XALHCNFDLCSCHT-WNJJXGMVSA-N 655.796 4.935 0 50 KJAA biogenic COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 252320769 QPHBEJADZCSKCY-XTBGVDMQSA-N 673.726 4.724 0 50 KJAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@@H](C)c1nnc2ccccn12 253413333 UNNYVIWYGWUQIZ-CMLWAIFKSA-N 642.757 4.610 0 50 KJAA biogenic CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cccc5[nH]ccc45)C3)[C@@H]2CCCC(=O)N1 1857739726 PYVIWVJCUXUMSH-LPXFUUTQSA-N 506.691 4.588 0 50 KJAA Nc1c(-c2cn(C[C@@H]3[C@@H](C4CC4)CCN3C(=O)c3cccn(Cc4ccccc4)c3=O)nn2)cc(F)c(Br)c1F 2325845506 IWESBUYWAJOHNP-NTKDMRAZSA-N 609.475 4.719 0 50 KJAA Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1Cl 1133718 XZIFHXXHOYCVGG-UHFFFAOYSA-N 500.020 4.621 0 50 KJAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccccc4I)C3=O)sc2c1 1218599 UOLIFTNJVLVXAO-INIZCTEOSA-N 510.378 4.724 0 50 KJAA CCOC(=O)C1=C(CSC2=N/C(=C/c3ccc(OC)cc3)C(=O)N2C2CC2)N(CC)C(=O)N[C@H]1c1ccccc1 2732383 UCQQEXFACSZCPH-QAHUDSGCSA-N 560.676 4.734 0 50 KJAA CC1=C[C@]23C(=O)[C@H](C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 5437445 GIMKEHNOTHXONN-OVFKRQAJSA-N 556.655 4.545 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100838313 CQYXTCMBQHMNCF-LNXFQTKESA-N 613.475 4.909 0 50 KJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N1Cc1ccccc1 136177847 QEPGGZRGNWTYNB-HZFUHODCSA-N 540.597 4.501 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)c(C)cc2N(C(=O)CN2C(=O)c3ccccc3C2=O)C1(C)C 150360860 GREHMNDCUVWQEZ-UHFFFAOYSA-N 764.856 4.517 0 50 KJAA O=S(=O)(c1ccc(F)cc1)N1CCCN(c2nc(-c3ccccc3)nc3nc(-c4ccccc4)oc23)CC1 1857798696 YOZCMOCHMHGDSB-UHFFFAOYSA-N 529.597 4.992 0 50 KJAA COc1ccc(C(=O)N2CCN(C(=O)c3cccc(Oc4cc(C(F)(F)F)ccn4)c3)CC2)c(OC)c1OC 1875321451 IUXMVCOTGATMQH-UHFFFAOYSA-N 545.514 4.517 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccccc1 100522263 KTIHJPIKGRSLAG-FCKOQQNDSA-N 549.446 4.821 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@@H](c3ccccc3)c3nccn3C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586188 RBKAKTGJTGYNRC-CMVGPNDKSA-N 639.753 4.694 0 50 KJAA biogenic Cc1sc(Br)nc1Cn1cc(C2(F)CN(C(=O)c3nc(-c4cccs4)n(-c4cccc(F)c4)n3)C2)nn1 2325830974 WEQURDPMRDQSQG-UHFFFAOYSA-N 603.478 4.623 0 50 KJAA COc1ccccc1O[C@@H](NC(=O)c1ccc(C)cc1)C(Br)(Br)Br 1232312 PRQGYURUJICDIJ-MRXNPFEDSA-N 522.031 4.977 0 50 KJAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c(C(F)(F)F)cc(-c4ccco4)nc12)CC[C@H](C)C3 2780756 AQCGMMZFGVDVJS-NSHDSACASA-N 528.516 4.597 0 50 KJAA O=C(N[C@H](Cc1ccc(I)cc1)C(=O)OCc1ccccc1)OCc1ccccc1 34412170 WTQZSPFACQCJMP-JOCHJYFZSA-N 515.347 4.872 0 50 KJAA CCCCCC[C@H](C)C/C(C)=C\[C@H](/C=C(C)/C=C/[C@H](O)C(C)(C)c1cc(=O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(O)o1)CO 136343303 VMIZPSIJERGBNI-QBKJPJKTSA-N 606.797 4.582 0 50 KJAA biogenic,in-vitro CCOc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)c(Br)c4)N(c4ccccc4)O[C@H]3C2=O)c1 230041271 LZOAYYBRTWSPBI-RBZQAINGSA-N 523.383 4.908 0 50 KJAA COc1cc([C@@H]2c3sc(O)nc3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)ccc1O 245326432 JYKQUDWPKABQBK-IRPDIANVSA-N 541.050 4.894 0 50 KJAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)N2CCC(C(N)=O)CC2)cc1 1775976826 VALPIYXDXSPFMY-UIOOFZCWSA-N 500.643 4.792 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)C2CCN(C(=O)N(C)C)CC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775977005 FMIHTRNNTIISDQ-NSOVKSMOSA-N 750.992 4.653 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848442766 ISEGSUTVNWVWSK-DWACAAAGSA-N 692.787 4.837 0 50 KJAA COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1-c1nc(-c2cccc(OC)c2)c(-c2oc(C)cc(=O)c2O)[nH]1 1848443396 OBIPFWXKUDQGEZ-UHFFFAOYSA-N 531.521 4.672 0 50 KJAA O=C1CN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2c(Cl)cccc2Cl)CCN1Cc1ccc(Br)cc1 2325846116 ZLIJYSDDPZKVKF-XMMPIXPASA-N 637.383 4.743 0 50 KJAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H]1CN(Cc2ccccc2)C2(CCOCC2)C1 2325850470 ZWSXGIXLXZZMAT-XMMPIXPASA-N 520.033 4.933 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(I)cc2)c2ccccc2C)cc1 1220366 AEDARIVVQJORDC-UHFFFAOYSA-N 520.392 4.742 0 50 KJAA O=C([C@H]1CCCO1)N(CCc1ccc(F)cc1)Cc1cc2ccc(Cl)cc2nc1N1CCC(O)CC1 19781711 BHHBDCABNAAAMH-AREMUKBSSA-N 512.025 4.739 0 50 KJAA Cc1sc2nc(SCc3cccc(Br)c3)n(CCCN3CCOCC3)c(=O)c2c1C 20343381 DDFUWMCONGCENM-UHFFFAOYSA-N 508.507 4.852 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccc(F)cc3)C2)cc1 170618270 JMDURQCRLSHEKK-QHCPKHFHSA-N 522.023 4.781 0 50 KJAA CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 1187253 MDHKRZXFMVLDIH-UHFFFAOYSA-N 533.444 4.999 0 50 KJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)c1cccc(N3CCNC3=O)c1)C2 14987229 CQRMCTVOBDHYSY-UHFFFAOYSA-N 507.974 4.589 0 50 KJAA COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 39709970 CHFZDZFEGRNZCK-ATIYNZHBSA-N 521.411 4.746 0 50 KJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3N2)c1 1056982 IZGLRYGUYUDGHX-FPOVZHCZSA-N 526.519 4.602 0 50 KJAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 1125013 HOXPHNOKNPLSCT-UHFFFAOYSA-N 573.538 4.917 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2917652 BFDHDTAQRPGJDI-TZUCAZQYSA-N 598.677 4.505 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)CCn3cccn3)cnc2n1CCCc1ccccc1 102004465 ZPHZCFXLPAMOKD-FYYLOGMGSA-N 544.656 4.518 0 50 KJAA CC1(C)C(/C=C/c2cc(I)c(O)c(I)c2)=[N+](CCCS(=O)(=O)O)c2ccccc21 150350386 SFPKEYWHHIHKEO-UHFFFAOYSA-O 638.285 4.969 0 50 KJAA Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)cc1Br 239046697 FXFIRZYOZWVQGV-GBUVEFCVSA-N 519.439 4.669 0 50 KJAA CCN1CC(=O)N[C@H]2CN(C(=O)c3cnc4c(c3)CCC4)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952863080 FOBSRBUHBKEEGH-ACHIHNKUSA-N 612.727 4.542 0 50 KJAA C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@@H](Cc2cn([C@H](C)c3ccc(Br)cc3F)nn2)C1 2325836775 UXCPSBYGKUPCBR-BBWFWOEESA-N 607.322 4.761 0 50 KJAA Cc1cc(I)ccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2)n1C 2843557 RVWCWXNNZKUBEA-CQSZACIVSA-N 508.385 4.599 0 50 KJAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(I)cc2)C(Cl)(Cl)Cl)cc1 3051725 VHIADXGBFXYRTP-OAHLLOKOSA-N 558.656 4.713 0 50 KJAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C/c3c[nH]nc3-c3ccccc3)c2=O)=N1 8441753 MOBNVLYXDKAAAA-WPUHHHFCSA-N 537.670 4.634 0 50 KJAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccc(Br)cc2)c1 22184661 ODAONHIXFKFGJH-HYARGMPZSA-N 509.356 4.654 0 50 KJAA COc1cc(C(=O)N(Cc2ccc(OC3Cc4ccccc4C3)cc2)[C@H]2CCCCNC2=O)cc(OC)c1OC 102684356 OFJXNNDTOLCXMV-MHZLTWQESA-N 544.648 4.570 0 50 KJAA COC(=O)c1c(NC(=O)c2ccn(Cn3cc(Br)cn3)n2)sc2c1CC[C@H](C(C)(C)C)C2 2783442 JNSLPQSQYVVPMU-ZDUSSCGKSA-N 520.453 4.599 0 50 KJAA Cc1c(Cl)cccc1NC(=O)C[C@@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=S)N1Cc1ccncc1 8450827 IHYYRWKSOHQRQQ-HSZRJFAPSA-N 508.047 4.641 0 50 KJAA COc1ccc(-n2nc(C(=O)N3CCN(c4ccccc4OC)CC3)c3c4ccccc4n(C)c3c2=O)cc1Cl 8596293 AGWCPFOVYFAUDT-UHFFFAOYSA-N 558.038 4.510 0 50 KJAA COc1cc(COc2ccc(CN(C(=O)c3sccc3C)[C@H]3CCCCNC3=O)cc2)cc(OC)c1 12034495 PXSXXJUYZTUKEL-VWLOTQADSA-N 508.640 4.964 0 50 KJAA C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccccc1 12383874 IVMYDTRPIUCGGK-QZTJIDSGSA-N 500.020 4.624 0 50 KJAA COc1cc(NC(=O)c2cc(I)cc(I)c2I)c(OC)cc1NC(C)=O 150425398 USKWOUMOCVLOJN-UHFFFAOYSA-N 692.029 4.728 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCc3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2 150653467 YLHQRGROUONBFO-IGKIAQTJSA-N 659.809 4.600 0 50 KJAA biogenic COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 257349936 STCPMHAACLYIJG-RIYQZULBSA-N 506.680 4.982 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)CCCc1nc(-c3cccnc3)no1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857701497 LSDFUCYHSCQNJO-UHFFFAOYSA-N 608.699 4.505 0 50 KJAA Cc1cc(-c2ccc(C)c(S(=O)(=O)N3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)c2)on1 1857741050 AHCWRQVWEOLFMN-SOBDIEDNSA-N 598.810 4.927 0 50 KJAA CC[C@H]1CCc2nc(O)c(-c3noc(C4CCN(S(=O)(=O)c5ccc6c(c5)CCCC6)CC4)n3)cc2C1 1875343585 NZHRGLHHSZDBGG-SFHVURJKSA-N 522.671 4.799 0 50 KJAA COc1cc(OC)cc([C@@H]2CCN(c3nnc(-c4nc5cc(Br)ccc5n4C)n3C[C@@H]3CCCO3)C2)c1 2325824818 REIRWPORBKABNA-XLIONFOSSA-N 567.488 4.784 0 50 KJAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(I)cc1)C(Cl)(Cl)Cl 3051950 IMEDFVMATLNGRE-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc21 8597248 GXTMBOCJEJNZRP-DHUJRADRSA-N 508.043 4.758 0 50 KJAA COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253399193 CROZBFXIENOIOF-GZGVDWRWSA-N 691.730 4.945 0 50 KJAA biogenic Cc1cc(C)c(N2CC[C@H](OC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C2=O)c(C)c1 2325843806 QJBHYKOUSTXABY-SANMLTNESA-N 600.112 4.878 0 50 KJAA O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)NCc1ccco1 641852 JQRSTUJLDRYFDL-UHFFFAOYSA-N 560.818 4.958 0 50 KJAA COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 731779 VOTGWMNQVVJKJE-UHFFFAOYSA-N 508.987 4.737 0 50 KJAA Cn1c(CCNC(=O)c2ccc(Br)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2881228 ISKBJUANXFOSEC-UHFFFAOYSA-N 576.826 4.953 0 50 KJAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CCOc2c(cc(-c3ccc(SC)cc3)cc2OC)C1 12279105 QPKYXSAASMELEY-HSZRJFAPSA-N 504.608 4.940 0 50 KJAA Cn1c(SCc2ccccc2F)nnc1[C@@H](Cc1ccccc1)NC(=O)Cc1ccc2c(c1)OCO2 12281533 SLCOBJHCSLJGGV-JOCHJYFZSA-N 504.587 4.618 0 50 KJAA COc1ccc(S(=O)(=O)N2CCC(Oc3cccc(CN(C)Cc4ccsc4)c3)CC2)cc1OC 14974716 JDCJESILZHNNAI-UHFFFAOYSA-N 516.685 4.629 0 50 KJAA CCCN1CCC(N2C[C@H](NCc3ccc4c(c3)c3ccccc3n4CC)C[C@H]2C(=O)NC(C)C)CC1 23360421 NUPNJWCLDJYWMP-HLADLETHSA-N 503.735 4.746 0 50 KJAA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCCN2CCOCC2)cc1 100833313 YEFFPYMRQMMMGF-ULJHMMPZSA-N 528.436 4.781 0 50 KJAA C[C@@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2C1=O 150392040 CHNIEYPURBVZAK-HNNXBMFYSA-N 665.499 4.686 0 50 KJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5[C@@H](c6ccc(Cl)cc6)c6sc(=O)[nH]c6S[C@H]54)[C@H]3C2=O)cc1 256045339 YUCLXAXGOLLGEG-CKBSPGBPSA-N 567.088 4.944 0 50 KJAA CC1(C)[C@H]2CN(C[C@H](O)COc3ccc(OC[C@H](O)CN4C[C@@H]5C(C)(C)[C@@]56CC[C@@]6(C)C4)cc3)C[C@@]3(C)CC[C@@]213 828588530 MOZWAVUNSVZKLI-RPWHKCRPSA-N 552.800 4.682 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)NCCn2ccnc2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848442616 CCPBSNDAIATCPL-IAQAZVPISA-N 620.058 4.570 0 50 KJAA C[C@@H](NC(=O)c1cc(S(=O)(=O)NCc2ccccn2)c(Cl)cc1Cl)c1cccc(-n2ccnc2)c1 1875351369 TYKQWDUPCHXHOS-MRXNPFEDSA-N 530.437 4.544 0 50 KJAA C[C@@H](OC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(O)nc2c1)C(=O)Nc1ccc(C(C)(C)C)cc1 1875352160 VRAMIUJAQNVKCY-MRXNPFEDSA-N 503.530 4.712 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cc(-c4ccccc4)no3)C[C@@H]21 2100533215 GBYLVUFJOYZSCH-JTHBVZDNSA-N 525.561 4.519 0 50 KJAA CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(Br)cc1 8448835 AGLKSUJZIQCNIX-JOCHJYFZSA-N 542.455 4.971 0 50 KJAA COc1cccc(OC)c1C(=O)N[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2F)n1C 11841763 PTLLKVKWBZTIOR-NRFANRHFSA-N 506.603 4.978 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3cccs3)C2)c1 170618177 UZLCHEOXKVUTGB-FQEVSTJZSA-N 510.062 4.703 0 50 KJAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]42)[C@@H]3c2ccc(OC)cc2)cc1 245225880 XYCYZVLQYDBKSS-LLTSGFAMSA-N 604.667 4.820 0 50 KJAA CC1=C(C(=O)Oc2ccccc2)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]12 245232152 PQIDXQCUQFEHIQ-SGOXGDKDSA-N 574.633 4.787 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCC(=O)Nc3ccccn3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443079 UQHRFMCLWTYWNC-SQJMNOBHSA-N 643.693 4.980 0 50 KJAA Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccccc2Nc2cccc(Cl)c2Cl)CC1 1875355054 YIJRUFLLPKJGBQ-UHFFFAOYSA-N 523.442 4.879 0 50 KJAA Cc1cc(N2CC[C@@H](NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc5C4)c3)C2=O)ccc1Br 2325847529 KITJANNZJRTFPP-XMMPIXPASA-N 602.938 4.693 0 50 KJAA Cc1c(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)cnn1C 674194 LWNHUSFHLDVUPT-LSDHHAIUSA-N 531.764 4.931 0 50 KJAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccccc1Br 2921119 VLYHEXSFPHRIPL-UHFFFAOYSA-N 500.389 4.951 0 50 KJAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(N3CCOCC3)cc2)ccc1OC1Cc2ccccc2C1 11785759 CJWDLZGLOZVIHP-LJAQVGFWSA-N 542.676 4.899 0 50 KJAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCN(c2ccccn2)CC1)N1CCC[C@H](CO)C1 101935852 YJQBEPAGHBUBHQ-DEOSSOPVSA-N 556.732 4.895 0 50 KJAA CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NCc2nnc(-c3ccccc3)o2)CC1 103674586 DYYQQULFMKMORL-UHFFFAOYSA-N 531.638 4.878 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(Cc3ccncc3)CC1)C(=O)NC2 1772714210 FXFBIZHYPUSEQX-UHFFFAOYSA-N 638.721 4.743 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2ccc(N)nc2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818726 XENWGAFQIZBONQ-DQEYMECFSA-N 688.880 4.550 0 50 KJAA COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(Cl)c3)c2)N2CCOCC2)cc1 1875253549 PDHYUUWMOYGZBY-VWLOTQADSA-N 578.518 4.915 0 50 KJAA C[C@H](NC(=O)c1cc(S(=O)(=O)NCc2ccccn2)c(Cl)cc1Cl)c1cccc(-n2ccnc2)c1 1875351368 TYKQWDUPCHXHOS-INIZCTEOSA-N 530.437 4.544 0 50 KJAA Cc1cc(C(=O)COC(=O)[C@H](C)c2cc3ccccc3nc2O)c(C)n1C[C@@H]1COc2ccccc2O1 1875352684 PHAYXLCSIHLNOU-WIYYLYMNSA-N 500.551 4.728 0 50 KJAA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 3051716 KIKDVBOFKCTBTN-HNNXBMFYSA-N 511.656 4.870 0 50 KJAA Cc1ccc2nc(N3CCC(O)CC3)c(CN(C[C@H]3COc4ccccc4O3)C(=O)Cc3ccsc3)cc2c1 12212933 ACSNBAMOTSJJLG-SANMLTNESA-N 543.689 4.977 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150583143 HCMYHYQTONFUIP-DJPQNNMESA-N 634.714 4.503 0 50 KJAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@H]54)[C@H]23)cc1OC 238937242 UPYYFINRDNCBPX-XTKHZTMWSA-N 555.077 4.785 0 50 KJAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3nc(-c5ccccc5)cs3)C4=O)CC2)c1 824781029 JMLXDZVUWZRYAP-UHFFFAOYSA-N 524.646 4.937 0 50 KJAA CC(C)C[C@@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 2859505 MSSPOGTUKPHSGF-OAHLLOKOSA-N 500.675 4.734 0 50 KJAA Cc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(=O)N[C@H]3CCS(=O)(=O)C3)CCCC4)sc2c1 8433348 XIBSOYNIYHDEFV-ZDUSSCGKSA-N 523.101 4.973 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@@H]1c1cccs1 101126086 SQVZNLAAOOWPDX-QEYQTOMISA-N 552.681 4.713 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cccc(NC(C)=O)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653665 WQTYRZRAFCDXGO-XCZPVHLTSA-N 648.782 4.994 0 50 KJAA biogenic COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 229891157 QPHBEJADZCSKCY-AIRLPQNPSA-N 673.726 4.724 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C)c(C)s1 253369748 HTZCLRPIRUEEKE-YRTQXHIJSA-N 608.761 5.402 0 50 KJAA C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1 514250913 IDRGFNPZDVBSSE-UHFFFAOYSA-N 530.579 4.557 0 50 KJAA COc1ccc2cc1OCCCCN(C(=O)CCc1c(C)nc3ncnn3c1C)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857699030 FJEUKUCHGKYOHH-PQHLKRTFSA-N 596.732 4.835 0 50 KJAA O=C(Nc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 2325837136 DLLGFINHWVMROT-UHFFFAOYSA-N 604.288 4.931 0 50 KJAA O=C(c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)N1CCN(c2ncnc3ccc(Br)cc23)CC1 2325848561 JVPVRBKETAXHHZ-UHFFFAOYSA-N 616.541 4.986 0 50 KJAA Cc1cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)S(C)(=O)=O)ccc1Br 1066855 QMWDCLWDIUJCQW-UHFFFAOYSA-N 580.526 4.580 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)sc(C)c1C 2886720 AMVDJBCAPZMBLK-UHFFFAOYSA-N 525.450 4.536 0 50 KJAA O=C(c1ccco1)N1CCN([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 19939631 PGBMMNZHOGVERQ-CLJLJLNGSA-N 522.026 4.619 0 50 KJAA Cc1cc(NC(=O)c2cccc(NC(=O)/C=C\CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1 96300018 GJFCSAPFHAXMSF-POHAHGRESA-N 507.598 4.899 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@@H](c3ccccc3)c3nccn3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586268 RXCNEKJSNDXPOJ-GIBUXBDZSA-N 653.780 4.939 0 50 KJAA biogenic CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(Cc3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)C(=O)C2)CC1=O 2325845996 WSMGYRSMMAPDBX-QZTJIDSGSA-N 603.938 4.965 0 50 KJAA CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4)CC2)c2cc(Cl)ccc23)cc1 8604527 VALYTMWWWNYYHX-UHFFFAOYSA-N 533.057 4.653 0 50 KJAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(N3CCCC3=O)cc2)cc1OCc1ccco1 12156685 MZEZAKCIAHSZDT-DEOSSOPVSA-N 504.583 4.815 0 50 KJAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 100565171 INIRZFDYJSYSPZ-UHFFFAOYSA-N 566.054 4.807 0 50 KJAA COc1cc([C@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150345939 LVRWBYLTUGXYBH-JGCGQSQUSA-N 636.705 4.717 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3cccnc3OC)c(=O)cc1[C@@H](NC(C)=O)CC2 263585659 LDAQRZBSYNZTGF-OZXSUGGESA-N 604.704 4.732 0 50 KJAA biogenic Cc1ccc(S(=O)(=O)c2nc(-n3nc(C)cc3C)sc2S(=O)(=O)c2ccc(Cl)cc2)cc1 1857800117 ANUGXFKASNVUHZ-UHFFFAOYSA-N 508.046 4.573 0 50 KJAA Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC(C(=O)NCc4cn(-c5ccc(F)c(Br)c5)nn4)CC3)c12 2325830470 JSAUEQMVPDAJEM-UHFFFAOYSA-N 636.457 4.988 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 2837090 SOLJIXPZMCGQOU-UHFFFAOYSA-N 546.443 4.640 0 50 KJAA COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 2883203 RFEMKNHLUIJWEZ-UHFFFAOYSA-N 550.464 4.512 0 50 KJAA COc1cc(OC)cc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1 12330239 YTMXVXVRLPWXCN-XMMPIXPASA-N 506.603 4.978 0 50 KJAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c1 16309798 XLMYXXSXQDZVOE-UHFFFAOYSA-N 519.417 4.609 0 50 KJAA COc1ccc2ccccc2c1CN[C@H]1C[C@@H](C(=O)NCc2cccnc2)N(C/C=C/c2ccccc2)C1 32587399 FAZPMNMGNVDHEZ-WHXDXNHGSA-N 506.650 4.806 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100839565 CTRJLQVWBGLHBO-FQKMCRJQSA-N 593.057 4.646 0 50 KJAA O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)C1)N1CCN(c2ccc(F)cc2)CC1 102698347 GUOPBCZVVWPHAS-JOCHJYFZSA-N 561.057 4.841 0 50 KJAA CCCCCON1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O 216189875 IQUSGTPFAJZVHP-MPLOOAGHSA-N 524.055 4.568 0 50 KJAA CC(=O)O[C@H]1C[C@@H]2[C@H](C[C@H]3[C@@H]4CN5C[C@H](C)CC[C@H]5[C@H](C)[C@H]4CC[C@]32O)[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]12 252694074 HXCNNBUQYOTILV-VONTUELMSA-N 515.735 4.820 0 50 KJAA biogenic COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253403011 GVXVKHFCRNLZEK-JDXGNMNLSA-N 659.780 4.736 0 50 KJAA biogenic CCN1CC(=O)N[C@H]2CN(Cc3cccc(C)n3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952863340 DUSKJAWFSVFENN-CONSDPRKSA-N 572.706 4.721 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCCN(C)C)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443476 VCSPDQLYOVZKTO-RDPSFJRHSA-N 580.678 4.508 0 50 KJAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)CCc3nc4ccccc4s3)C[C@H]2N1 1875242584 VLBMOJWCOMRFBT-JTHBVZDNSA-N 513.619 4.784 0 50 KJAA O=C(CCn1c(S)nc2ccccc2c1=O)NCc1cccnc1Oc1cccc(C(F)(F)F)c1 1875279568 YPARWUFFPVVTMR-UHFFFAOYSA-N 500.502 4.598 0 50 KJAA Cc1ccc(-n2nc(C(=O)N3CCC[C@](O)(c4cn([C@@H](C)c5ccc(Br)c(C)c5)nn4)CC3)ccc2=O)cc1Cl 2325844471 INUXUHQAGPJTFD-AFJIDDCJSA-N 625.955 4.980 0 50 KJAA Cc1cc(I)cc(C)c1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2)n1C 1127462 CEQFVMPHKCYZQT-OAHLLOKOSA-N 522.412 4.907 0 50 KJAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)N(c1ccccc1)S(C)(=O)=O 59626814 LZMDEAVEJDDVNE-HNNXBMFYSA-N 542.466 4.587 0 50 KJAA Cc1cc(C)n(CCC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)n1 102054550 MSMOIQRVOAEBJU-UHFFFAOYSA-N 567.690 4.721 0 50 KJAA COc1cc(OC)cc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170615384 SAPGITXGCHVGDQ-NRFANRHFSA-N 511.962 4.847 0 50 KJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)N1c1ccc(F)cc1 226832048 HIWDNABESQCEPP-GMQQYTKMSA-N 544.560 4.645 0 50 KJAA COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 252320768 QPHBEJADZCSKCY-MWBZTEGHSA-N 673.726 4.724 0 50 KJAA COc1ccc(-c2oc3c(c2CC(=O)N[C@@H](C)C(=O)N2C[C@@H]4C[C@H](C2)Cn2c4cccc2=O)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848442790 JMGVXEUIRSNYMU-OQUNNBBUSA-N 770.235 4.870 0 50 KJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2C(=O)O1)OCCO3 1875343396 HMTMYXMDEKMLBL-WNSKOXEYSA-N 501.501 4.973 0 50 KJAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3(c4ccccc4)CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)CC2)c(C)c1C 2325709743 YRJKJIYGJSSCDC-UHFFFAOYSA-N 659.821 4.763 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H]3CCCN(C)[C@H]3c3cccc(Cl)c3)c2)c(=O)n(-c2ccccc2)n1C 2325837255 HKTFEGXHRHGGIV-QCDSWUKFSA-N 622.191 4.776 0 50 KJAA COc1cc(C(=O)N[C@H](C(=O)O)c2ccc3c(c2)CCO3)ccc1OCc1ccc(Br)s1 2325875994 HXJCUDGFPMYUMZ-NRFANRHFSA-N 518.385 4.589 0 50 KJAA C[C@@]1(C2CC2)NC(=O)N(c2cccc(CNC(=O)N3CCc4c(cccc4NC(=O)Nc4ccccc4)C3)c2)C1=O 2325878055 CXVINTUKMPCDNS-HKBQPEDESA-N 552.635 4.823 0 50 KJAA C[C@@]1(c2ccc(-c3noc(/C=C/c4cn(-c5ccccc5)nc4-c4cc5ccccc5oc4=O)n3)cc2)NC(=O)NC1=O 2325879413 UNCYZWZBTNPSTG-JJPKUHKXSA-N 570.565 4.921 0 50 KJAA COc1ccc(NC(=O)CSc2nnc([C@@H](CC(C)C)NC(=O)c3ccccc3Cl)n2C)cc1 1129445 UPMCTHHTKZSDAV-HXUWFJFHSA-N 502.040 4.725 0 50 KJAA COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1OC 2258323 JINUWCXVCMYUMC-UHFFFAOYSA-N 526.416 4.840 0 50 KJAA COc1ccc(OC)c(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c1 14994787 BDIGHNCXLMBGEI-QHCPKHFHSA-N 506.603 4.978 0 50 KJAA Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)N(Cc3ccccc3Cl)C2)n1 101766905 NEJOIBRZQRFYHH-GJZUVCINSA-N 540.108 4.970 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150618762 PDCGMLNLMQNBRT-CCORILLZSA-N 655.132 4.848 0 50 KJAA CC(C)C[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 226845912 GCSFJKUUFZLWCQ-YBLWUUOLSA-N 569.459 4.529 0 50 KJAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccccc4C)O[C@H]3C2=O)sc2c1CCCC2 229969031 WSKABRHZVHHUGL-BHDDXSALSA-N 508.621 4.835 0 50 KJAA COC(=O)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2c1c(C)cc1oc(=O)cc(-c3ccccc3)c21 253413679 VKJOMTBYTUVARG-FQEVSTJZSA-N 500.503 4.770 0 50 KJAA biogenic CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(Cl)cn3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952863856 VRDRCTAMIDMZCR-VMPREFPWSA-N 607.107 4.706 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3sccc3C)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615703319 SKARJSSUYNMGQG-IZLXSDGUSA-N 635.783 4.585 0 50 KJAA Cc1nn(-c2ccccc2)c2nc(C(=O)NC3CCN(CCOc4ccc(Br)cc4)CC3)ccc12 1875313756 SVFYUXSLYBKEJD-UHFFFAOYSA-N 534.458 4.765 0 50 KJAA Cn1c(=O)nc(O)c2c(C(=O)N[C@H](c3cccc(Cl)c3)[C@@H]3C[C@@H]3c3ccccc3)cc(C3CC3)nc21 1875346602 IOVYYQATSMATMB-YOSAUDMPSA-N 500.986 4.840 0 50 KJAA O=C(c1cnc2c(cnn2Cc2cccc(Cl)c2)c1)N1CCO[C@H](Cc2cn(-c3c(F)cccc3Br)nn2)C1 2325836526 ORRYVVYUUOWNJN-JOCHJYFZSA-N 610.875 4.699 0 50 KJAA CCOc1ccccc1CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)[C@H](C)C1 2325843976 VCRHEJUHBGWNJR-HSZRJFAPSA-N 652.217 4.708 0 50 KJAA CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCc3cc(Br)cc(F)c3C2)cc1 2325844803 REELIFKMBHLTKZ-MHZLTWQESA-N 600.510 4.943 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3cccc4nccnc34)cnc2n1CCCc1ccccc1 102327758 CLGNELBMTZADBF-QHCPKHFHSA-N 564.646 4.986 0 50 KJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 226989768 AOSMQUGFTDUVIK-QZNHQXDQSA-N 543.359 4.760 0 50 KJAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2cc(OC)c3c(c2)OCO3)c1O 253496571 QDRQNTPPCRBFQB-HNNXBMFYSA-N 563.390 4.552 0 50 KJAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)OC[C@@H]2[C@H]3C=CC=C[C@H]3[C@H]3C=CC=C[C@H]32)C(=O)O)c(C)c2c1OC(C)(C)C2 1772718372 CNVDMZSITINVNW-VFIIIHDOSA-N 666.841 4.824 0 50 KJAA Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NC[C@@]2(Cn3cc(-c4cc(F)c(F)cc4F)nn3)CC23CCC3)c(C)c1 2325836675 RSBOZFAOPWIHEE-FREGXXQWSA-N 601.695 4.818 0 50 KJAA COC(=O)[C@@H]1Cc2c(Br)cccc2CN1C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 2325843282 ADPYXGORWZSSQP-VWLOTQADSA-N 603.922 4.590 0 50 KJAA COCc1ccc(CNc2cnc3c(c2)c(NC(=O)c2ccccc2)c(C(=O)OC)n3C[C@@H]2CCCO2)o1 14742086 IXXDAAXNNJGUCN-NRFANRHFSA-N 518.570 4.606 0 50 KJAA CCn1c2ccccc2c2cc(CN3CCN(c4cccc5c4C(=O)N(C[C@@H]4CCCO4)C5=O)CC3)ccc21 59343253 KCXKTRFVRAICHP-QHCPKHFHSA-N 522.649 4.912 0 50 KJAA NC(=O)C1=C(N)S[C@]23CCCC[C@@]12Oc1c(Br)c(Br)c(Br)c(Br)c1O3 150385742 ITEJAWZFTFSRMP-HUUCEWRRSA-N 619.955 4.919 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(CO)[nH]c2c1 409414849 PSJUQPKUZULEHL-IARHMKAOSA-N 643.741 4.697 0 50 KJAA Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)N[C@H]1CCN(c2cc(Br)cc(C(=O)OC(C)(C)C)c2)C1=O 2325833148 APGMWVGFUSZXGZ-QHCPKHFHSA-N 603.464 4.949 0 50 KJAA COc1ccc(NC2=C(Cl)C(=O)N(c3ccccc3N3C(=O)C(Cl)=C(Nc4ccc(OC)cc4)C3=O)C2=O)cc1 946364 NBMKXEWTHNBKRT-UHFFFAOYSA-N 579.396 4.575 0 50 KJAA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5nn(C)cc5I)nc4c23)C1 2797983 QPQBBWICJGYIFF-LLVKDONJSA-N 506.417 4.885 0 50 KJAA O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1/C=C/[C@@H](O)COc1ccc(I)cc1 13649924 UYFMSCHBODMWON-HBHIRWTLSA-N 512.384 4.582 0 50 KJAA in-vitro N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 148021167 PJXBLWLWNWGFJO-TXLSGFARSA-N 561.642 4.817 0 50 KJAA CCCCCC[C@H](C)C/C(C)=C\[C@@H](/C=C(C)/C=C/[C@@H](O)C(C)(C)c1cc(=O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(O)o1)CO 575631092 VMIZPSIJERGBNI-SAEVAPTOSA-N 606.797 4.582 0 50 KJAA biogenic,in-vitro C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1c(=O)/c(=C\c2ccnn2-c2ccc(F)cc2)s/c1=C\C(=O)c1ccc(C(C)(C)C)cc1 2325832163 AIYCYOGFBCRISP-BTHIMWIFSA-N 614.787 4.965 0 50 KJAA CC(C)(C)OC(=O)N1CCOc2c(Br)cc(C(=O)NCc3ccc(N4C(=O)N[C@@](C)(C5CC5)C4=O)cc3)cc2C1 2325833319 GAQWJTLVKWXRDO-LJAQVGFWSA-N 613.509 4.734 0 50 KJAA O=C(c1c[nH]c(-c2ccc(Cl)cc2)n1)N1CCn2ncc(-c3cn([C@@H]4CCCN(c5ccc(Br)cc5)C4=O)nn3)c2C1 2325846125 ZSBLWSTYMHTANK-RUZDIDTESA-N 646.937 4.972 0 50 KJAA Cn1c(C(=O)N2CC(C)(c3cn([C@@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)C2)c(Br)c2ccccc21 2325847952 WXFDSFIIKHMQSL-HXUWFJFHSA-N 612.326 4.687 0 50 KJAA O=S(=O)(Nc1ccc(-n2cccn2)c(Cl)c1)c1c(Br)cc2nc(O)oc2c1Cl 2325870971 XFHFWKBVXQMFFU-UHFFFAOYSA-N 504.149 4.589 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc4ccccc4n3)[C@H]2c2ccccc2)cc1 1430225 IIHVPQOIONDKNS-HHHXNRCGSA-N 503.649 4.867 0 50 KJAA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 2899300 KTYATMNVOXVLTB-UHFFFAOYSA-N 559.688 4.893 0 50 KJAA COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C 22010579 CNPVJJQCETWNEU-CYFREDJKSA-N 533.639 4.501 0 50 KJAA biogenic,investigational COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(C)(C)C)cc4)c(=O)n32)ccc1OC(C)=O 101129363 DQEMSLTVGVXJBG-JBDHCHCMSA-N 576.715 4.666 0 50 KJAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1OC 238937239 UPYYFINRDNCBPX-DPQCZXBBSA-N 555.077 4.785 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(-c4cccnc4)cs3)c(=O)cc1[C@H](NC(C)=O)CC2 253535959 WMUUGPDYXAEPJC-XMMPIXPASA-N 629.739 5.212 0 50 KJAA COc1ccc([C@@H](CC(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c2ccc3cccnc3c2O)cc1 1776111190 FSLDMQYEVSTZDC-HSZRJFAPSA-N 540.576 4.855 0 50 KJAA Cc1nn(Cc2cccc(Br)c2)cc1C(=O)N[C@H](C)c1cn([C@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836079 BSXXVLDUIUMUHU-OSPHWJPCSA-N 627.341 4.825 0 50 KJAA COC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)ccc3c2=O)cc1 3196799 KJKFXXMBGHAPJS-JOCHJYFZSA-N 511.527 4.827 0 50 KJAA biogenic Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3C(C)C)n2C)cc1 8461794 KMCUYUXKERUEBI-UHFFFAOYSA-N 563.465 4.512 0 50 KJAA O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)c1ccc(-n2cccn2)cc1 14881328 MGSQECQTVGGSKC-PMERELPUSA-N 520.633 4.730 0 50 KJAA Cc1ccn(CCC(=O)N(CCc2ccc(F)cc2)Cc2cc3cccc(C)c3nc2N2CCC[C@H](O)C2)n1 14953946 TYIGNFFTSAZLCP-NDEPHWFRSA-N 529.660 4.810 0 50 KJAA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)c(Cl)c4)c(=O)n32)ccc1OC(C)=O 100840058 NDGJEFPEKNFDMG-HGKWLZTNSA-N 589.497 4.675 0 50 KJAA COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)Cc5cccc6ccccc56)CC4)c3C2=O)c1OC 101859899 FRSFHHJBGYIKIB-UHFFFAOYSA-N 549.627 4.545 0 50 KJAA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCCC(=O)OCc3ccccc3)cc2)cc1 107328633 ULDDPPMVGFXSIM-JBASAIQMSA-N 598.677 4.783 0 50 KJAA CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@H]54)[C@H]23)cc1 226700778 WBQKVTIXIWJOTC-QXDZREBPSA-N 538.094 4.834 0 50 KJAA COc1ccc([C@H]2SC[C@H](NC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2C(=O)O)c(OC)c1 1350724237 VCOTXNPPUPDBKS-WDKUTHSVSA-N 576.671 4.605 0 50 KJAA O=C(NCc1cc(Br)cc(Br)c1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 2325846617 KZBNGLUJBZBTIG-UHFFFAOYSA-N 611.331 4.792 0 50 KJAA C[C@H]1CC[C@H]2CNC(=O)C3(CCNCC3)COCC=CCN(c3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccc(Cl)c(c3)C(=O)N2C1 2325894046 QFFNSNYAUPDAKO-DHLKQENFSA-N 683.193 4.867 0 50 KJAA COc1cc(-c2ccc(/C=c3/sc4nc(=O)c5c6c(sc5n4c3=O)CCCC6)o2)c(OC)cc1Cl 2191663 MKKUJKIDFKINDD-AWQFTUOYSA-N 527.023 4.688 0 50 KJAA O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 12247515 HIJKAKMXTLHIEZ-UHFFFAOYSA-N 518.621 4.939 0 50 KJAA COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3[C@]23N=C(c2ccccc2)OC3=O)cc1OC 253487604 MOAYBUZKDWDQOI-BESNRVDSSA-N 537.616 4.918 0 50 KJAA Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)NCCc1ccccc1Cl 299770670 UQFIHNUIALNLAN-UHFFFAOYSA-N 549.027 4.797 0 50 KJAA COc1ccc2c(C)c(C(=O)N3CCCCOc4cc(ccc4OC)[C@H]4C[C@H](CNC(=O)C3)[C@@H]3CCCN34)oc2c1 1704323395 VAVKNAIAZYRNGB-ZSQFBXSQSA-N 561.679 4.715 0 50 KJAA Cc1cc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)nc(C)n1 1775978486 OMZDIUXDFZBZRF-UIOOFZCWSA-N 702.907 4.980 0 50 KJAA Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H](c3c(F)cccc3F)N3C[C@H](C)O[C@H](C)C3)c2)c(=O)n(-c2ccccc2)n1C 2325837174 FJFJKSKKPQWGOM-FONBTEPMSA-N 688.197 4.821 0 50 KJAA Cc1c(CN(C)C(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)cnn1C 647260 SOAGYNPQFWFVRO-MSOLQXFVSA-N 511.346 4.620 0 50 KJAA CCOC(=O)C[C@H](NC(=O)c1cc2c(n(-c3ccccc3OC)c1=O)CC(C)(C)CC2=O)c1ccc(C)cc1 12413165 QOVATQAABCJBKE-QHCPKHFHSA-N 530.621 4.734 0 50 KJAA COCCCN(C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc4ccccc24)C3=O)CC1)C1CCN(C)CC1 102001145 NOFAURJUBSLCRL-UHFFFAOYSA-N 582.745 4.812 0 50 KJAA O=C(Nc1ccc(Br)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239331336 KMRNFCVVCHOVNR-VCENLASZSA-N 525.830 4.705 0 50 KJAA COC(=O)[C@H](NC(=O)c1ccc(C)cc1-n1cc([C@@H](O)c2ccc(Cl)cc2)nn1)c1ccc(C)c(C)c1 1875340623 KWBHBXKFXXUBOZ-FTJBHMTQSA-N 519.001 4.572 0 50 KJAA O=C(Cc1csc(NC(=O)c2ccc(Br)o2)n1)OCc1nnc(-c2ccc(Br)cc2)o1 1875352622 NLFHLBQSUBQURS-UHFFFAOYSA-N 568.203 4.849 0 50 KJAA C[C@H]1CN(C(=O)c2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)C[C@@H](C)N1Cc1cn(-c2cccc(S(N)(=O)=O)c2)nn1 2325830323 FXYRDQTYKMHZFY-HDICACEKSA-N 617.534 4.763 0 50 KJAA COC(=O)C1(n2cc(-c3cc(F)c(N)c(F)c3)nn2)CCN(C(=O)[C@@H](c2ccccc2)c2ccc(Br)cc2)CC1 2325836480 NSUCUOYRZZLHGP-VWLOTQADSA-N 610.459 4.891 0 50 KJAA Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CC(=O)NC4CCC(C)CC4)CC3)c2)c1 2325846772 PLQXBPMOVJURFT-UHFFFAOYSA-N 626.017 4.664 0 50 KJAA CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 3812143 MOTJMGVDPWRKOC-MXSCXNJPSA-N 510.631 4.694 0 50 KJAA in-vitro CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OCC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 101130712 SASPQYNUOAEXAZ-KEPJHFNWSA-N 592.714 4.547 0 50 KJAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226813794 XITPCMNFQGWLBM-OYUWMTPXSA-N 502.567 4.934 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 252536365 IGXOBAWLEYMVMI-KCWPFWIISA-N 645.782 4.589 0 50 KJAA O=C(NC[C@H]1CCCN2CCCC[C@@H]12)c1sc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1-c1ccccc1 888088756 PSEPSPZWWPVCHC-VHXCZSFDSA-N 543.737 4.590 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(C(C)C)cc2)C[C@H]1C 888090540 HTFXINVAJQNGLA-FWODQKMASA-N 606.075 4.962 0 50 KJAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCCc3cnc[nH]3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848442932 PFGFXEGMJYLQOU-CPJSRVTESA-N 603.672 4.912 0 50 KJAA CC(C)C[C@H]1NC(=O)CN(Cc2ccc(-c3ccccn3)cc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533916 LDTOZGJVPYJSFQ-WJOKGBTCSA-N 580.733 4.544 0 50 KJAA CC(C)c1sccc1N(C(=O)c1ccc(Br)c(O)n1)[C@@H](C(=O)NC1CC1)c1cccn1C 2325823341 OICCBWVCBUVSHF-LJQANCHMSA-N 517.449 4.740 0 50 KJAA Nc1ncnc2c1ncn2Cc1cn(C2CCN(C(=O)c3cccc(C(=O)N[C@@H](Cc4ccccc4)c4nc5ccccc5s4)c3)CC2)nn1 2325848557 JPFSCTPFAGWOTM-LJAQVGFWSA-N 683.802 4.849 0 50 KJAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)cc1 59626702 VNYYFVWXZZFLPK-UHFFFAOYSA-N 537.619 4.549 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C(=O)N1c1cccc2ccccc12 195570560 PVXDJLRZJUVMAK-CMYDWJSCSA-N 528.572 4.511 0 50 KJAA CO[C@H]1C[C@@H](O[C@@H]2C/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O[C@H]5C[C@@H](C/C=C\2C)O[C@]2(C=C[C@H](C)[C@H](C(C)C)O2)C5)[C@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](NC(C)=O)[C@H](C)O1 242648934 RKWCFUJZVDFNJI-IYPZISEPSA-N 886.089 4.885 0 50 KJAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)Cc1nc(-c3ccccc3)oc1C)CCNC(=O)CC2 1857726024 TWLQUDMVYWZLCA-LJAQVGFWSA-N 652.748 4.798 0 50 KJAA CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)c(OCC(=O)Nc3ccccc3OC)cc2Br)NC(=S)N1 59608378 ASRRCZQYDUGOTC-DEOSSOPVSA-N 592.512 4.620 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(Cl)ccc2Cl)cc1 59626843 PESCVEQFXVLLMX-UHFFFAOYSA-N 559.475 4.934 0 50 KJAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(c5ccccc5OCC)C(=O)[C@H]4[C@H](c4ccccc4)N3[C@@H]2C1=O 823395499 YCOZHJMIHGSBAR-UHPBUGLWSA-N 642.712 4.929 0 50 KJAA CCn1nc(C2CC2)cc1N=c1nc(C(=O)NCCCc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)[nH]c2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 1772572713 LKCUEUQTTCOYPW-PMERELPUSA-N 770.851 4.774 0 50 KJAA O=C(c1cc(=O)c2cc(Br)ccc2o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 1875362426 DRZMROQXUGLVSR-UHFFFAOYSA-N 516.701 4.585 0 50 KJAA COc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cc2ccccc2o1 2848465 HSOLONWOHVIGGV-UHFFFAOYSA-N 505.552 4.838 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 8440616 RBGVFFCAZOWUND-YXDQGSNCSA-N 582.556 4.806 0 50 KJAA COc1ccc(OC)c(S(=O)(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@H]2CCCO2)c1 12167976 VXTRGUUMGMNOMK-HSZRJFAPSA-N 517.669 4.757 0 50 KJAA CC(C)N1C[C@H](NC2C3CC4CC(C3)CC2C4)C[C@H]1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 23362679 PDGAHTPGUZPHTR-IFZKCBSYSA-N 518.668 4.620 0 50 KJAA CC(C)N[C@@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccc2Cl)C1 23373996 PNJHIPDAONERBA-QPPBQGQZSA-N 509.016 4.649 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@@H](CCSC)c3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 150653687 QMERWRQQLBEGMD-BDYUSTAISA-N 674.824 4.708 0 50 KJAA biogenic Cc1cc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)cc1Br 239046847 FXFIRZYOZWVQGV-KZLDNJQNSA-N 519.439 4.669 0 50 KJAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2 409413206 FSYIQMSCWZWWIG-SQJMNOBHSA-N 552.712 4.504 0 50 KJAA biogenic CC(C)OC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 2745396 REHJOAILMHYRET-SNVBAGLBSA-N 505.445 4.645 0 50 KJAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 100839622 IHXWXBUBFNGEFQ-UAMLYEQYSA-N 606.741 4.937 0 50 KJAA COc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]32)cc1 245240631 QVDUJTSXJRFCSX-ZFOGOZASSA-N 564.646 4.600 0 50 KJAA COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2cc(OC)ccc2OC)N2C=Cc4ccccc4[C@@H]32)sc(C)c1C 245325588 FZXOPJIOGWBRJN-ROXDYWFKSA-N 572.639 4.567 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C(=O)O)c1ccccc1 253400517 DYOXPYVGIUULFR-DSZXWYAISA-N 631.726 4.632 0 50 KJAA biogenic COc1ccc([C@H](CC(=O)NCc2c3c(c(OC)c4c2OCO4)CN(C)CC3)c2ccc3cccnc3c2O)cc1 1857526780 XTULSVAUSGMDLO-DEOSSOPVSA-N 555.631 4.513 0 50 KJAA CC[C@H](C(=O)N[C@@H](C)[C@H](NC(=O)c1sc2ccccc2c1CSC)c1ccccc1)n1cncn1 2325876841 CEIFJXMALWCFRA-LXBDKUERSA-N 507.685 4.983 0 50 KJAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1875272812 ZKYHUTWASXIYOV-UHFFFAOYSA-N 510.616 4.836 0 50 KJAA Cc1c(Br)cccc1-n1cc(CN(C)CCN(C)C(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2ccc(Cl)c(Cl)c2)nn1 2325832025 XFKBMVHUSIYHFY-KBMIEXCESA-N 608.368 4.755 0 50 KJAA CC[C@H](C(=O)N[C@@H](C)[C@@H](NC(=O)c1sc2ccccc2c1CSC)c1ccccc1)n1cncn1 2325876840 CEIFJXMALWCFRA-AMHTUMDSSA-N 507.685 4.983 0 50 KJAA CCOC(=O)C1=C(CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)NC(=O)N[C@@H]1c1ccco1 138491466 PGQFHCULTOYGJV-MRXNPFEDSA-N 541.533 4.737 0 50 KJAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]54)[C@H]23)ccc1O 245238607 WCTKTYHWENFIRK-XWWMBOKLSA-N 574.602 4.847 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc2ccccc2[nH]1 252523072 BUPBHOKIPDSSHJ-WZPUHGRKSA-N 641.769 4.925 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(-c3ccccc3C(=O)O)o2)C[C@H]1C 888090678 NTTAEAHLYHDDBS-HYOGTITLSA-N 674.062 4.797 0 50 KJAA C[C@H]1CN(Cc2cn(-c3ccc(C(=O)NC[C@@H]4CC5c6ccccc6C4c4ccccc45)cc3)nn2)C[C@@H](C)O1 2325852473 HIGDXAHMTSKIJY-GUWLEHNXSA-N 533.676 4.904 0 50 KJAA COc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)cc1OC 1109777 JEMJEGYANQHTBX-UHFFFAOYSA-N 511.625 4.694 0 50 KJAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CCc2ccncc2)cc1 8592063 XEPZGELOOZQWJW-XMMPIXPASA-N 506.990 4.933 0 50 KJAA CC1(C)C[C@@H](C(=O)N2CCN(CCOc3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)CC2)CCO1 12217727 VXZOUASWIWOVNN-PMERELPUSA-N 533.757 4.870 0 50 KJAA COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)C(=S)N32)cc(OC)c1OC 22017520 UBARRXXIBVZBJQ-OFVILXPXSA-N 505.640 4.970 0 50 KJAA CC(C)CN1C[C@H](NCc2cccc(OCc3ccccc3)c2)C[C@H]1C(=O)NCCc1ccccc1F 23360182 SOMXPJPMDZBFKW-OFSOJUDTSA-N 503.662 4.952 0 50 KJAA O=C(Cn1cccn1)N1CCCC[C@@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55099441 WPAMZYXIHVPCNZ-AREMUKBSSA-N 522.093 4.709 0 50 KJAA COc1ccc2c(CC(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1 71788152 BWJJONDPLYEAMC-NDEPHWFRSA-N 584.625 4.623 0 50 KJAA CSc1ccc2cc(CN(C[C@H]3COc4ccccc4O3)C(=O)c3ccoc3)c(N3CCOCC3)nc2c1 102455223 BEPZPQYEFZTJCB-QHCPKHFHSA-N 531.634 4.869 0 50 KJAA O=C(CCN1C(=O)S/C(=C2/SC(=O)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=S)C1=S)Nc1ccc(C(=O)O)cc1 150422697 UIZVIMJMQASGFN-FMQUCBEESA-N 644.734 4.644 0 50 KJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)Nc2ccc(F)cc2)CC1 299780060 OWJBDIBQBCUQOD-LBNVMWSVSA-N 531.676 4.661 0 50 KJAA CC(C)(Cc1c[nH]c2c(Br)cccc12)NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 2325838291 KUSJOYIDYGOVMB-UHFFFAOYSA-N 604.571 4.694 0 50 KJAA CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2OC)C(=O)N[C@@H]1c1ccc(-n2cnc(C)c2C)cc1 2325842973 OFHDJOMEUYPEGN-MUUNZHRXSA-N 531.657 4.915 0 50 KJAA C[C@H]1CC[C@@H]2CNC(=O)C3(CCNCC3)COCC=CCN(c3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccc(Cl)c(c3)C(=O)N2C1 2325894049 QFFNSNYAUPDAKO-WIOPSUGQSA-N 683.193 4.867 0 50 KJAA O=S(=O)(NC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1ccccc1 822738 YHHBGHUJICCQNG-MRXNPFEDSA-N 538.261 4.659 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(C)cc2)c2ccc(C)cc2)cc1OC 14165697 OSBDBEUBWRWWTH-UHFFFAOYSA-N 528.696 4.566 0 50 KJAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2cccc3ccccc23)ccc1OCCc1ccccn1 102397977 ZNBIFOJQAUMXCC-MHZLTWQESA-N 559.688 4.725 0 50 KJAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2cccs2)N2[C@H]4C(=O)N(c5cccc(C)c5)C(=O)[C@H]4[C@H](c4cccs4)N32)c1 239433609 YDONWGSXZCIAEK-ACWZPJHASA-N 594.718 4.871 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OC(F)(F)F)cc2)C[C@H]1C 888090104 BMURWWFRZBEXDS-IPAQCRBRSA-N 647.990 4.737 0 50 KJAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc3cc[nH]c3c2)CCCNC(=O)c2csc1n2 1772817993 WFZKUPVUZZASCK-SVEHJYQDSA-N 669.833 4.884 0 50 KJAA Cc1ccc(-n2[nH]c(C(=O)N3CCN(C(C)(C)c4cn([C@@H](C)c5ccc(F)c(Br)c5)nn4)CC3)cc2=O)cc1C 2325835140 FMQAAGMXFPKGKZ-FQEVSTJZSA-N 610.532 4.578 0 50 KJAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 623560 NWUBTLHPIJZOGJ-UHFFFAOYSA-N 507.974 4.782 0 50 KJAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(OC)cc1 783590 MEIXYFNSWMQLAT-UHFFFAOYSA-N 540.663 4.608 0 50 KJAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1OC 1233003 KMFYHURMFCYXNY-KRWDZBQOSA-N 511.258 4.699 0 50 KJAA O=C(NCCCn1ccnc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14744430 GADHZSMBCYWWCQ-RPLLCQBOSA-N 500.618 4.899 0 50 KJAA CCOC(=O)N1CCN(C(=O)c2cc(I)ccc2NC(=O)c2ccc(Cl)cc2Cl)CC1 59587409 ZIZMHYMJTUCAAK-UHFFFAOYSA-N 576.218 4.765 0 50 KJAA O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)NC[C@H]1CCCO1 102656668 PSVSJCIBYULYLS-RFYMFKDESA-N 558.689 4.794 0 50 KJAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 226931282 DPSCPAUNQJIQFK-YTFSRNRJSA-N 509.356 4.517 0 50 KJAA COc1ccc(-n2nc(C)c3c2C=C2Oc4c(-c5ccc6c(O)nc(S)nc6n5)c(O)c(C)c(O)c4[C@@]2(C)C3=O)cc1 1848443505 XAQVLSBLUNSZAQ-PMERELPUSA-N 581.610 4.796 0 50 KJAA O=C(Cc1noc([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)n1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 1875351144 MDSSXMDNRUXXGO-LBPRGKRZSA-N 558.403 4.930 0 50 KJAA Cn1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)N2CCC(O)(c3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)CC2)n1 2325830196 BOJUUVPDCTTWHC-VXKWHMMOSA-N 614.965 4.687 0 50 KJAA Cc1cc(/C=c2\s/c(=C\C(=O)c3ccc(C(C)(C)C)cc3)n(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c2=O)ccc1Oc1cccnc1 2325834076 ACMSLBKYIPUJIS-QFGVBDMCSA-N 625.791 4.831 0 50 KJAA COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc(Br)c1O 1129202 CBFGJLRCNVOMPU-QGZVFWFLSA-N 528.384 4.994 0 50 KJAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)sc2c1CCCC2 2870450 RSMHVASJTWPFHH-UHFFFAOYSA-N 503.602 4.602 0 50 KJAA CCOc1ccccc1N1CCN(C(=O)c2c(COC)n(CCc3cccc(Cl)c3)c(C)cc2=O)CC1 12453939 ISELIPYLLWAUAG-UHFFFAOYSA-N 524.061 4.560 0 50 KJAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(I)cc2)cc1 16362326 DXEDFGCLIXYQQZ-UHFFFAOYSA-N 506.365 4.961 0 50 KJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc(SCc2ccccc2)ncc1Cl 16448555 JLQKHADZSWZFQO-UHFFFAOYSA-N 503.049 4.849 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 101123015 PMXXWRCJBIWUMQ-JGTYQCAFSA-N 555.439 4.984 0 50 KJAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 226178654 KUHHFYZRWGDWMX-KHFAYXATSA-N 527.707 4.671 0 50 KJAA biogenic CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(CO)[nH]c2c1 409414852 PSJUQPKUZULEHL-VLRHJXICSA-N 643.741 4.697 0 50 KJAA CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 2861888 SOZOCKBXNZUHEQ-UHFFFAOYSA-N 538.855 4.635 0 50 KJAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl 2923737 ILKWPPRDQWLPJO-OAQYLSRUSA-N 524.857 4.968 0 50 KJAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(I)cc1 3053167 PFIHFBSNAWTZHJ-AWEZNQCLSA-N 546.620 4.843 0 50 KJAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)Cc2csc(C)n2)cc1 14985132 WAUDNBFUCNXFSX-UHFFFAOYSA-N 520.655 4.863 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3ccc4c(c3)OCO4)cnc2n1CCc1ccccc1 102382880 HGJXQNWUEIRTKN-DEOSSOPVSA-N 542.592 4.524 0 50 KJAA O=C(Nc1ccc(-c2nnc(-c3cccc(OCc4ccccc4)n3)[nH]2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328254 IFHNMLUGWLJNSR-UHFFFAOYSA-N 594.697 4.595 0 50 KJAA O=C(NC[C@H]1CN2CCN1CC2)c1cc(/C=C/c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12 2325855576 GQBMZUOUXNZHFF-LWQICCLCSA-N 545.403 4.916 0 50 KJAA Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(NC(=O)COc4ccccc4)cc3)n2C)cc1 9851585 PRGRQJXEEVIREF-LJQANCHMSA-N 501.612 4.927 0 50 KJAA Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 13124513 YNXFZBFCFFOKTL-GXTWGEPZSA-N 517.375 4.682 0 50 KJAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NCc3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)cc2)c1 101878399 VUMFJYJKVFJSDP-VWLOTQADSA-N 572.687 4.776 0 50 KJAA COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccc(Br)cc43)[C@@H](c3ccc(OC)cc3)C2)cc1 170619990 WPDKZRXEGJWSEZ-HSZRJFAPSA-N 520.383 4.804 0 50 KJAA O=C1[C@H]2[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 230011267 GZQFZDNPGFECFD-OYUWMTPXSA-N 526.570 4.505 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C(=O)N1c1cccc2ccccc12 239174352 PVXDJLRZJUVMAK-MKYKQAKUSA-N 528.572 4.511 0 50 KJAA O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1 257373391 XERATECPNBWJFP-UHFFFAOYSA-N 568.722 4.924 0 50 KJAA Cc1nn(-c2ccccc2)c2c1C(=O)[C@@]1(C)C(=C2)Oc2c(-c3ccc4c(O)nc(=O)n(Cc5cccnc5)c4n3)c(O)c(C)c(O)c21 1772492936 BQNLSZIODAXAIK-DHUJRADRSA-N 626.629 4.709 0 50 KJAA CCN1CCN(C(=O)Cc2nc(-c3ccccc3)oc2C)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724507 YWLCVPRDONCWAF-AREMUKBSSA-N 684.838 4.854 0 50 KJAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N3CCN(C(C)(C)c4cn(-c5cccc(Br)c5C)nn4)CC3)C2)c1 2325843832 RDDQRTWHIHBMJW-XMMPIXPASA-N 607.597 4.887 0 50 KJAA Cc1c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)c(=O)n(-c2ccccc2)n1C 1059698 BRFJYFWOHPBNNM-UHFFFAOYSA-N 514.945 4.796 0 50 KJAA CC(C)c1cc(I)ccc1NC(=O)CSc1nnc(COc2ccccc2)n1C 1115123 RMINWSQCNIGUBW-UHFFFAOYSA-N 522.412 4.853 0 50 KJAA O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCC1=O)c1ccc(OC(=O)c2cccs2)cc1 1124685 YOTHOWSSFAIATN-UHFFFAOYSA-N 531.373 4.663 0 50 KJAA CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 263584930 CFNNHMVWEWALOH-SMCANUKXSA-N 730.859 4.552 0 50 KJAA biogenic COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C[C@@H]3Cc4c(C)nc(C)nc4O3)CC1)C(=O)NC2 1772703840 FNLRXVHMTMHFGC-PMERELPUSA-N 709.800 4.559 0 50 KJAA CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(C(=O)N3CCc4c(F)cc(Br)cc4C3)cc2)c1 2325848078 ZTADFLMGOUJQCQ-UHFFFAOYSA-N 608.917 4.620 0 50 KJAA COc1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4cccc(OC)c4)cc3)cc2)c1 639383 MYPWNLZXASUAPZ-UHFFFAOYSA-N 518.543 4.975 0 50 KJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)c1 650833 KAJJNIMIGDYVRZ-SFTDATJTSA-N 526.519 4.602 0 50 KJAA CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1241337 VNMGCVFQNSMWCW-UHFFFAOYSA-N 509.433 4.889 0 50 KJAA O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12374892 GJWFSOKIKWWODA-QATQJLEMSA-N 503.569 4.863 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150618790 XLHHTIBFXKKHES-CCLVUABDSA-N 640.743 4.646 0 50 KJAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C)cs1 252537083 KGHCQHBVZKWUJK-LGHJZYJXSA-N 594.734 5.093 0 50 KJAA COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)n(CC(=O)Nc4ccc(OC)cc4)c3cc2=O)cc1 1413837 GVZXSSVDUMGXAT-UHFFFAOYSA-N 595.681 4.771 0 50 KJAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCCC2)CC1 11785347 YCXYHKUIPGPNJK-WUFINQPMSA-N 504.719 4.501 0 50 KJAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(N3CCCC3=O)cc2)cc1OCc1ccco1 12156689 MZEZAKCIAHSZDT-XMMPIXPASA-N 504.583 4.815 0 50 KJAA COCc1nc(-c2cccc(NC(=O)[C@H](Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)C(C)C)c2)n[nH]1 409413961 XIBMVLCKFGWSTI-XYFQYJLHSA-N 670.767 4.870 0 50 KJAA CCOC(=O)COc1cccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)c1 6491961 LOWBGZAPZGLHIY-AREMUKBSSA-N 501.608 4.506 0 50 KJAA CC(=O)N[C@@H](NC(=S)Nc1c(Br)cc(C)cc1Br)C(Cl)(Cl)Cl 97950669 IFGGDKHQBGDOHV-JTQLQIEISA-N 512.482 4.639 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccccc3F)C2)c1 170618128 RLKVZNPMBYHFNX-QHCPKHFHSA-N 522.023 4.781 0 50 KJAA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(Br)cc1 239309874 HWJSXQRKMJTQQU-HOKHCIIBSA-N 502.405 4.796 0 50 KJAA CCOc1ccc([C@@H](O)C2CCN(c3ncnc4c3cnn4-c3cccc(Br)c3)CC2)cc1 1775997618 MRWYPCRAXFVNFA-HSZRJFAPSA-N 508.420 4.927 0 50 KJAA Cc1cc(=O)cc(C)n1C[C@H](C(=O)N1CCN(C(C)(C)c2cn([C@H](C)c3c(F)cc(F)cc3F)nn2)CC1)c1ccccc1 2325831473 IIXJUVPRNHSUCI-KCWPFWIISA-N 606.693 4.947 0 50 KJAA Cc1cc([C@H](C)n2cc(C3(F)CN(C(=O)CC[C@H]4NC(=O)N(c5ccc(Cl)cc5)C4=O)C3)nn2)ccc1Br 2325831855 RVUJPLIUSVKLPD-HRAATJIYSA-N 603.880 4.524 0 50 KJAA CSc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Br)n2C)c1 2858706 HNPORJNRXDYWCE-ZDUSSCGKSA-N 520.478 4.521 0 50 KJAA Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)c3cnc4ccccn4c3=O)c(N(C)C)nc2c1 14999853 MRWVTLJTDVGNJM-UHFFFAOYSA-N 509.585 4.641 0 50 KJAA COc1ccc(CCNC(=O)CCCCC(=O)NCCCCCCNC(=O)CCCCC(=O)NCCc2ccc(OC)c(OC)c2)cc1OC 150615107 ISIDVYWWZKULLN-UHFFFAOYSA-N 698.902 4.652 0 50 KJAA COC(=O)C[C@@H](c1c(O)ccc(C(=O)c2ccc(Cl)cc2)c1O)c1cc2cccc3c2n(c1=O)CC3 409415641 VDXFFLRIVBIYSX-HXUWFJFHSA-N 503.938 4.548 0 50 KJAA biogenic CCOC(=O)N1CCC(N2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(c(OC)c2)CNC3=O)CC1 1857670949 JQWDPHFLNHUGPQ-UHFFFAOYSA-N 702.805 4.769 0 50 KJAA CN(Cc1csc(-c2ccc(F)cc2)n1)C(=O)c1ccc2c(c1)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2 1875330280 WCOWPEFKXXWSQU-JOCHJYFZSA-N 524.618 4.999 0 50 KJAA C[C@@H]1C[C@H](c2cn(-c3ccc(Cl)c(Br)c3)nn2)CCN1C(=O)c1nccnc1C(=O)NCc1ccc(F)cc1 2325836285 IHGYBONFBTVGFR-SJLPKXTDSA-N 612.891 4.951 0 50 KJAA Cc1cccc(CC(=O)N2CCCCN(C(=O)c3ccc(Cn4cnnn4)cc3)CCn3ccnc3-c3cccc(c3)OCCC2)c1 2356139849 JUIBBJHHSJNWTI-UHFFFAOYSA-N 632.769 4.670 0 50 KJAA Cc1cc(Br)ccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 1143382 OXUIJWJFJQSFOE-FQEVSTJZSA-N 516.465 4.744 0 50 KJAA C[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCN(Cc4cccn4-c4nccs4)CC3)c2C1=O 12148949 SHAGOKUSMOHSOU-SFHVURJKSA-N 503.653 4.675 0 50 KJAA O=C(NC1c2ccccc2-c2ccccc21)c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)[nH]c1=O 23338745 JOIQZCCUFQXIQC-UHFFFAOYSA-N 511.025 4.850 0 50 KJAA COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12 59627433 ZWAFCDFJGMEUQU-GDLZYMKVSA-N 532.955 4.868 0 50 KJAA COC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OCC(=O)Nc2sc4c(c2C(=O)OC)CC[C@@H](C)C4)C3=O)sc2c1CC[C@@H](C)C2 150392062 SMSMLBQQSKZXRH-GUDVDZBRSA-N 793.873 4.594 0 50 KJAA CC[C@@]12C(c3ccccc3)=C(c3ccccc3)[C@@H]([C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]31)[C@H]1C(=O)N(C(C)C)C(=O)[C@@H]12 245328152 SLERGHQRBOATAD-BMRTZNMXSA-N 510.634 4.656 0 50 KJAA Cc1c(C)[n+]([O-])c([C@H](c2ccc(Cl)cc2Cl)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588558 VRKUHTJAIUGLEY-HXUWFJFHSA-N 503.382 4.678 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)COC(C)C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817449 MFQVAUUWBNBLEG-DQEYMECFSA-N 668.886 4.684 0 50 KJAA O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N(Cc1ccccc1)Cc1ccccc1 2781612 XBFMLUMVGXNPGO-UHFFFAOYSA-N 519.450 4.857 0 50 KJAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(I)cc2C)cc1 2858028 FCSAJETWKZVGOA-UHFFFAOYSA-N 520.392 4.985 0 50 KJAA O=C(O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Br)c2)C(Cl)(Cl)Cl)cc1 3051790 FIUQCOCTKDKXFS-HNNXBMFYSA-N 525.639 4.560 0 50 KJAA CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 6268714 JWGFACBDPNYLEU-UHFFFAOYSA-N 547.964 4.783 0 50 KJAA CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1cc(Cl)ccc1Cl 224664920 UNIWLPDNDHKQGH-UHFFFAOYSA-N 503.458 4.542 0 50 KJAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)c(OC)c4)[C@H]3C2=O)cc1 245312907 YQHMCXNPSUVVDG-RGSZASNESA-N 518.566 4.552 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCc3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2 252571719 YLHQRGROUONBFO-RPLLCQBOSA-N 659.809 4.600 0 50 KJAA Cc1cc(N2CCC[C@@H](NC(=O)c3ccc(Cn4cc(-c5ccn([C@H]6CC6(F)F)n5)nn4)cc3)C2=O)ccc1Br 2325830606 MZRNGOZITHECSG-NOZRDPDXSA-N 610.463 4.766 0 50 KJAA C[C@H]1CN(C(=O)c2c[nH]cc2-c2cc(Cl)c3c(c2)OCCO3)C[C@@H](C)N1Cc1cn(Cc2ccc(F)nc2Br)nn1 2325831306 DMRAZCSUPQSJTE-CALCHBBNSA-N 644.933 4.778 0 50 KJAA Cc1cccc(N2CCN(S(=O)(=O)CC(=O)N3CC[C@H](c4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)C[C@@H]3C)CC2)c1 2325832012 WZRVBRXSHDNVOH-PMACEKPBSA-N 626.010 4.782 0 50 KJAA COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 2861207 SEGLAWATTIYIHB-UHFFFAOYSA-N 508.416 4.981 0 50 KJAA COc1cc(CNC(=O)COc2ccc(-c3nc4ccccc4s3)cc2CN(C)C)cc(OC)c1OC 14964421 SZPLQAVODOCQIU-UHFFFAOYSA-N 521.639 4.746 0 50 KJAA CC1CCN(C(=O)CC[C@H]2CN(C(C)C)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 23339537 TWNPEXXIVCETRS-JYFHCDHNSA-N 508.673 4.965 0 50 KJAA CCOC(=O)C1=C(CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)NC(=O)N[C@H]1c1ccco1 138491583 PGQFHCULTOYGJV-INIZCTEOSA-N 541.533 4.737 0 50 KJAA Cc1cc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)no2)ccc1OC(C)C 2050024852 DDSJINZCNNYKNU-NRFANRHFSA-N 503.020 4.920 0 50 KJAA CCOc1cccc(-c2cn(Cc3ccc(C(=O)N[C@@H]4CCc5nc(Br)c(Br)n5C4)cc3)nn2)c1 2325831980 WLHIZUFBNAZZFY-LJQANCHMSA-N 600.315 4.858 0 50 KJAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)c1 1069326 QOUHXAXPLJVVSZ-UHFFFAOYSA-N 501.449 4.729 0 50 KJAA CC(=O)N[C@H](NC(=S)Nc1c(C)cc(Br)cc1Br)C(Cl)(Cl)Cl 97950664 HDZQTZAYQPOSFD-SNVBAGLBSA-N 512.482 4.639 0 50 KJAA CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=Cc4ccccc4N23)cc1 227082109 GSMRCWXPZWMLMS-CTMYTVLESA-N 555.590 4.863 0 50 KJAA O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 229898636 PRZFJEDAOXQINJ-BXXSPATCSA-N 505.361 4.511 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OC(C)C)cc2)C[C@@H]1C 888090116 CKUMGTNRNQAMNX-PAZMNBEESA-N 622.074 4.626 0 50 KJAA Cn1nc(-c2ccccc2)cc1C(=O)N1CCCCN(Cc2cnc[nH]2)CCOc2cccc(c2)-c2nccn2CCC1 2356136075 FXYJUOCZMLZUMU-UHFFFAOYSA-N 578.721 4.881 0 50 KJAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)CCc3ccccc3OC)c(N3CCCC3)nc2c1 12162265 RRCQQSLDHGSORD-SANMLTNESA-N 503.643 4.993 0 50 KJAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC3CCSCC3)cnc2n1CCCc1ccccc1 14535441 YUGNUGFHIXILER-FQEVSTJZSA-N 522.671 4.738 0 50 KJAA CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCC(=O)N3C3CCCC3)c2C(=O)Nc2ccc(OCC)cc2)C1 59608036 BUFJZDQTYXVFMZ-JOCHJYFZSA-N 568.696 4.786 0 50 KJAA COc1ccc(CCNC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC 150652945 IQOWJDCCYLFZIM-XCZPVHLTSA-N 679.836 4.773 0 50 KJAA biogenic CC(C)[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O 150655180 GYSCAQFHASJXRS-IFATVDFYSA-N 783.963 4.913 0 50 KJAA in-vitro CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccccc3)C2)c1 170618269 UUVCYKXLHANRLZ-HSZRJFAPSA-N 504.033 4.642 0 50 KJAA CCOC(=O)Cc1csc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)n1 1772492664 XFXPCGRCCFALBW-PZURVXRCSA-N 666.797 4.890 0 50 KJAA COC(=O)c1ccc(-c2cn(Cc3ncoc3C3CN(C(=O)c4[nH]c5ccc(Br)cc5c4Cl)C3)nn2)s1 2325832134 ZOMQCENVKVLWTD-UHFFFAOYSA-N 601.870 4.966 0 50 KJAA COC(=O)[C@@H](Cc1cc(Br)cc(Br)c1)NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 2325846297 CWZOMKKJJIJAIV-HSZRJFAPSA-N 636.362 4.867 0 50 KJAA CC(C)(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ccccc2c1)c1cccc(-c2nn[nH]n2)c1 2325871203 BOMZDSGCYAUTBV-MUUNZHRXSA-N 543.631 4.894 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 11784536 STDVKTLKAMIRKE-OAQYLSRUSA-N 537.560 4.719 0 50 KJAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc5c(cc4[C@@H](C)O)OCO5)c3N2)cc1OC 33358087 UNQLKEWKYSJNIF-CKRFGLGXSA-N 534.491 4.595 0 50 KJAA COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2c(F)cccc2Cl)o1 218385690 AYSNCWOAXUNYGH-SFHVURJKSA-N 510.949 4.873 0 50 KJAA biogenic CCc1oc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@H]3C2)cc1CN1CCCC1 952856989 VAWQXNXICITYEG-MFMCTBQISA-N 614.743 4.540 0 50 KJAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cn4cc(Cl)ccc4n3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952861583 BGODVZGPGWSGBU-LMSSTIIKSA-N 648.160 4.557 0 50 KJAA CCOC(=O)N1CCN(C(=O)CC[C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)CC1 1857525548 GXOSOLHKVMYJQT-DXBVMLTFSA-N 532.766 4.694 0 50 KJAA COc1ccc2cc1OCCCN(C(=O)[C@@H]1CC(=O)N(c3cccc(Cl)c3)C1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857702633 FFLVLOVZKINPBO-HSZRJFAPSA-N 615.130 4.744 0 50 KJAA CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2F)c1 1875379972 BDOQPGDTVPTQBM-WEVVVXLNSA-N 511.561 4.730 0 50 KJAA Cc1c(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C 866673 DYBXOWPMPMRMSB-WMZOPIPTSA-N 502.522 4.655 0 50 KJAA COc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc12 101965485 ZUPJPPATGXCEBH-NAKRPHOHSA-N 518.621 4.556 0 50 KJAA Cc1cc(=O)c(C(=O)N2CCC[C@H](C(N)=O)C2)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccc3c(c1)OCO3)C2 102226637 ICAZEEJPVRMNPO-SSOJOUAXSA-N 585.604 4.620 0 50 KJAA CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2 116519577 DHKBTAOKHPQHKT-UHFFFAOYSA-N 580.737 4.857 0 50 KJAA in-vitro Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)n[nH]1 205580816 PLAVWQHGBMTMFR-UHFFFAOYSA-N 506.365 4.852 0 50 KJAA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(Br)cc1 239309875 HWJSXQRKMJTQQU-XTJBDQBJSA-N 502.405 4.796 0 50 KJAA COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2occ(C(=O)c3ccccc3)c2c1 334161464 ZNPSLZUEEFRZJX-AREMUKBSSA-N 508.530 4.650 0 50 KJAA COc1ccc(-n2nc(C)c3c2C=C2Oc4c(-c5ccc6c(O)nc(=O)n(Cc7ccco7)c6n5)c(O)c(C)c(O)c4[C@@]2(C)C3=O)cc1 1848443427 RBTVKBWXXCPSQZ-DHUJRADRSA-N 645.628 4.915 0 50 KJAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1ccc(Cl)cc1)CCN(C(=O)c1ccncc1)CCC(=O)NC[C@H]1CCCN3C1 1857723911 CDNWSSDTIUVOSB-XMMPIXPASA-N 701.224 4.830 0 50 KJAA O=C(NCCc1ccc(Br)c(F)c1)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 1875353031 UZLPJCOLCVNAAY-UHFFFAOYSA-N 547.429 4.573 0 50 KJAA Cc1c(-n2c(SCC(=O)N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 2325843294 AMUBEYHVPTXZGU-FQEVSTJZSA-N 638.194 4.945 0 50 KJAA Cc1ccccc1C(=O)NCc1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C 1143691 PRNPKCQHAREFEK-UHFFFAOYSA-N 501.637 4.975 0 50 KJAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 3053018 BMDFHDHFYCTXAD-OAHLLOKOSA-N 511.656 4.870 0 50 KJAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1OC 3053170 PLOHFFGZONOQNI-KRWDZBQOSA-N 511.258 4.699 0 50 KJAA Cc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NC[C@H]2CCCO2)cc1 8441282 VAIDHHVTBNFRDL-MVEZSNKKSA-N 506.606 4.914 0 50 KJAA CCOC(=O)N1CCN(c2nc3c(C)cccc3cc2CN(C[C@H]2CCCO2)C(=O)c2cccs2)CC1 12004461 DKRZGRBNTVLZTQ-HSZRJFAPSA-N 522.671 4.705 0 50 KJAA COCc1c(C(=O)NCC2(N3CCOCC3)CCCCCC2)c(=O)cc(C)n1Cc1cccc2ccccc12 20149337 KWLWUQZUHNXMMQ-UHFFFAOYSA-N 531.697 4.660 0 50 KJAA O=C(C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 59739728 FKTUCUUOQKWSSO-UHFFFAOYSA-N 582.564 4.784 0 50 KJAA CC(=O)N[C@H](NC(=S)Nc1cc(C)c(Br)cc1Br)C(Cl)(Cl)Cl 97950638 HAJGPHUIXLIZFM-SNVBAGLBSA-N 512.482 4.639 0 50 KJAA O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN21 229898616 PRZFJEDAOXQINJ-GSPCLOLRSA-N 505.361 4.511 0 50 KJAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4ccc(Cl)cc4)c4sc(=O)[nH]c4S[C@H]23)cc1 245242091 YUCLXAXGOLLGEG-GELPZEIDSA-N 567.088 4.944 0 50 KJAA Cc1ccc(C(C)C)c(OC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1 247864428 HXKXEPHDICFVBG-LQVFFPTPSA-N 536.584 4.843 0 50 KJAA COc1cc2c(cc1OC)CN(C(=O)[C@H](Nc1ccc3c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)C(C)C)CC2 252527976 DWLOFRWSHJHGIY-QRRWFCJLSA-N 659.780 4.902 0 50 KJAA COc1ccc(C(=O)O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)N2[C@H]3CC[C@@H]2C[C@H](OC(=O)c2ccc(OC)c(OC)c2)C3)cc1OC 253487350 JAXWQXGHHUWAKY-XUHLDYCGSA-N 608.688 4.846 0 50 KJAA Cn1c(=O)oc2cc(CNC(=O)N3CCC[C@@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)ccc21 1875302480 RXUWXFKSGULAEC-VWLOTQADSA-N 503.430 4.636 0 50 KJAA Cn1c(=O)c(Cn2cc([C@@H]3COCCN3C(=O)c3ccccc3C(=O)c3ccc(Cl)c(Cl)c3)nn2)cc2ccccc21 2325830875 SSCNIIHAVWFUCI-NDEPHWFRSA-N 602.478 4.930 0 50 KJAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(C(=O)COc4cccc(C)c4C)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 2325844829 RRBJARWVGYRQTA-GVYVVWIYSA-N 615.727 4.563 0 50 KJAA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(OCc2ccccc2)c1 1459643 GVDYSHYLEBCIGV-UHFFFAOYSA-N 529.589 4.996 0 50 KJAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@@H](C)NC(=O)c1ccccc1 2848107 ANLBGULHKXNNNP-GFCCVEGCSA-N 524.391 4.561 0 50 KJAA COc1ccc(/C=C/C(=O)N2CCC[C@H](COc3ccc(CN4CCN(Cc5cccnc5)CC4)cc3)C2)cc1 22853086 NBLDGPTWGLPEBJ-RPIKRSNWSA-N 540.708 4.739 0 50 KJAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 59819323 OJKUMERIVCGSLC-LJQANCHMSA-N 536.865 4.524 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccccc3C)C2)c1 170618312 IUOCHRJBLOSQFV-DEOSSOPVSA-N 518.060 4.950 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc(OC)c(O)c1 888089396 ZWKLTOGVLLXURV-DDILOZNCSA-N 569.994 4.923 0 50 KJAA Cc1nn(Cc2cccc(Br)c2)cc1C(=O)N[C@@H](C)c1cn([C@H]2CCN(c3ccc(Br)cc3)C2=O)nn1 2325836080 BSXXVLDUIUMUHU-XDHUDOTRSA-N 627.341 4.825 0 50 KJAA Cc1nn(-c2nc3ccccc3[nH]2)c2ncc(C(=O)NC3CC(O)(Cn4cc(Cn5c6ccccc6c6ccccc65)nn4)C3)cc12 2325848012 YBZUDOSOZGPLSD-UHFFFAOYSA-N 622.693 4.676 0 50 KJAA O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 621955 LXOXXTQKKRJNNB-JOCHJYFZSA-N 513.331 4.826 0 50 KJAA in-vitro COc1ccc(OC)c(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 2837057 XAYICMOPBVNCFD-UHFFFAOYSA-N 536.606 4.708 0 50 KJAA COc1cccc(-n2c(CNC(=O)c3ccc(-n4cccn4)cc3)nnc2SCCc2ccccc2)c1 11786767 FWRCBWDHVDQVAW-UHFFFAOYSA-N 510.623 4.726 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 100534140 VPTPLWQPNSWDIZ-BUDNTJSZSA-N 619.095 4.768 0 50 KJAA COc1ccc(CCN(C(=O)c2cccc(F)c2)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC 101646629 KDVJLFLDXIAHSB-JOCHJYFZSA-N 555.400 4.622 0 50 KJAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(C)C)c(C)cc2OC)[C@@H](C)C1 226457296 PUEKRAILLXPWRB-NRFANRHFSA-N 552.759 4.651 0 50 KJAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3cc(Br)c(O)c(OC)c3)N(c3ccccc3)O[C@H]2C1=O 229961392 AXXPWHSQASXYEH-WMTXJRDZSA-N 539.382 4.613 0 50 KJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239038863 FCGAJNUNYXGWCN-HWSANJIQSA-N 514.931 4.962 0 50 KJAA CC[C@@]12C(c3ccccc3)=C(c3ccccc3)[C@@H]([C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]31)[C@@H]1C(=O)N(C(C)C)C(=O)[C@H]12 245328154 SLERGHQRBOATAD-SZMCCJPZSA-N 510.634 4.656 0 50 KJAA COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)c3csc(C)n3)c(N3CCOCC3)nc2c1 19143686 CPKSVBUWPWQHOH-UHFFFAOYSA-N 520.630 4.869 0 50 KJAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245247521 UMVXMLNBWBDDBL-POTDNYQPSA-N 557.400 4.619 0 50 KJAA COc1cc2ccc1CNC(=O)C1(CCN(Cc3ccc(CC(=O)O)cc3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772817075 GKJOYPMOYGRYEL-UHFFFAOYSA-N 695.769 4.975 0 50 KJAA Cc1ncc(N(C(=O)c2ccc(Cl)nn2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2nn(C)cc2Cl)cc1Br 2325899791 XLNUYLUWRSBPDF-QFIPXVFZSA-N 619.263 4.738 0 50 KJAA CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1 4177833 XYYOGGVAOCQQSQ-UHFFFAOYSA-N 548.775 4.561 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 6545360 VXZDVZZUUMHTCB-KUSDHMTMSA-N 604.688 4.576 0 50 KJAA COc1ccccc1C(=O)N(Cc1ccco1)Cc1cc2c(OC)ccc(OC)c2nc1N1CCOCC1 20449806 BKYMPDKQZRPDCG-UHFFFAOYSA-N 517.582 4.533 0 50 KJAA Cc1cc(Cl)ccc1OCC(=O)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753065 RPZCHDZOSGWIIE-UHFFFAOYSA-N 503.828 4.919 0 50 KJAA COc1ccccc1-c1ccc(C(=O)NC[C@@H]2C(=O)Nc3ccccc32)c(N2CCN(c3ccccc3F)CC2)n1 200563221 MDTLVWRCXVMADI-DEOSSOPVSA-N 551.622 4.689 0 50 KJAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 229894182 OPAFFMVFAQXOMY-XITLKHQFSA-N 524.326 4.752 0 50 KJAA COC(=O)C[C@@H](c1cc2ccc(OC)cc2nc1O)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253623957 VWMMUDVGBVKRSB-QFIPXVFZSA-N 527.577 4.544 0 50 KJAA biogenic COc1cc(CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)c3cnc(-c4cccnc4)nc3C)N(C(=O)c3ccccc3)CCC2)ccc1F 1704324238 ZLDFSJMUHJJNPH-DITALETJSA-N 679.797 4.523 0 50 KJAA O=S(=O)(c1cnc(N2CCC[C@H](c3nc4ccccc4o3)C2)c(F)c1)N1CCCN(Cc2cc(F)ccc2F)CC1 2325823319 NMLASRNSZWWEJO-FQEVSTJZSA-N 585.652 4.921 0 50 KJAA Cc1c(Br)cccc1-n1cc([C@@H]2CCN(C(=O)CC[C@@H]3NC(=O)N(c4ccc(F)cc4F)C3=O)[C@H](C)C2)nn1 2325830932 VJMOPLKLKUIFGV-CEQIKUNHSA-N 601.452 4.616 0 50 KJAA CN1CCN(c2nc(-c3ccccn3)nc3scc(C(=O)N[C@H](c4ccc(Cl)cc4)c4ccc(-c5nn[nH]n5)cc4)c23)CC1 2325831223 BQBRALOBNMMOCW-SANMLTNESA-N 623.146 4.858 0 50 KJAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOC[C@@H]2Cc2cn(-c3ccc(Br)c(Cl)c3)nn2)cc1 2325832656 NKNFTQISAAHOIF-QHCPKHFHSA-N 619.907 4.774 0 50 KJAA Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N(C)Cc1cc(F)ccc1Br 2325844301 DHQJFPDXADOGIG-UHFFFAOYSA-N 601.498 4.767 0 50 KJAA CCc1nc(C)c(CN2CCCCN(C(=O)c3ccc(OC)nc3)CCCOc3cc(ccc3OC)-c3nccn3CC2)[nH]1 2356136344 QOUQUGUNYKSJJL-UHFFFAOYSA-N 601.752 4.764 0 50 KJAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCCN(C(=O)[C@H]2CCn3ncnc3C2)CCCOc2cccc(c2)-c2nccn2CC1 2356137396 MFLBCORBHDUSME-LJAQVGFWSA-N 648.768 4.901 0 50 KJAA CCCCOC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 15746562 YWSVOANFEAHAPH-HXUWFJFHSA-N 516.878 4.985 0 50 KJAA Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c1 16349764 RJJKGBGAYXTBJK-UHFFFAOYSA-N 521.620 4.849 0 50 KJAA Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1[C@@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 263587419 GTFYOHOIZJCUEJ-LYZGTLIUSA-N 502.640 4.511 0 50 KJAA O=C(c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1C[C@@H](O)C[C@@H]1c1ccc(Br)cc1 2325845386 GDQRKAJQRKSCIH-UKILVPOCSA-N 622.944 4.701 0 50 KJAA CCn1c(C)[n+](CCOCCOCC[n+]2c(C)n(CC)c3ccc(Cl)cc32)c2cc(Cl)ccc21 1957956 JZOIHQYPOSRARI-UHFFFAOYSA-N 505.490 4.868 0 50 KJAA O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 2507689 XITAUCLQZUUSPB-UHFFFAOYSA-N 509.517 4.810 0 50 KJAA COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)c3ccco3)cc2c(OC)c1OC 14967852 PBIYYLFQRJAIJH-UHFFFAOYSA-N 507.562 4.944 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150651364 IYBSKAKNLRQYSO-DJPQNNMESA-N 652.704 4.724 0 50 KJAA COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)CC3 263585934 NYXDPTHYBLUPOT-PPHZAIPVSA-N 640.737 4.738 0 50 KJAA biogenic Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCNC[C@H]1c1ccc(C(C)(C)C)cc1 2325848660 NAKREFKIQPVGQF-LJAQVGFWSA-N 601.773 4.678 0 50 KJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Br)c(C)c3)S(C)(=O)=O)cc2)c(C)c1 1062499 JZWJZKUKRXWAGH-UHFFFAOYSA-N 580.526 4.580 0 50 KJAA COc1cc2c(cc1OC)[C@H](COc1cc(C)cc(C)c1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 3005769 XZTGHLLSGMLDSX-NDEPHWFRSA-N 564.704 4.924 0 50 KJAA CCOC(=O)c1sc(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(C(=O)OCC)c1C 6599507 FACRZCFVUARPBP-FQEVSTJZSA-N 521.850 4.877 0 50 KJAA Cc1ccc(C)c(CN2C(=O)c3ccccc3[S@](=O)c3ccc(C(=O)NCCCN4CCCC4)cc32)c1 15944167 YVCBQFNYFVOGSO-DIPNUNPCSA-N 515.679 4.846 0 50 KJAA O=C1[C@H]2[C@@H]3C[C@H]([C@H]2C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccccc2O)[C@H]31 241338637 MCQJXXZRIXGSNV-QAJMTZOZSA-N 544.576 4.839 0 50 KJAA Cc1cc(Cc2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)ccc1Br 1875328193 DXWHPTJIMYVQMD-UHFFFAOYSA-N 594.535 4.616 0 50 KJAA Cc1c(Br)sc(C(=O)N[C@@H]2CC[C@H]3CN(C(=O)c4sc5nccn5c4C)C[C@H]3C2)c1C 2325876493 XQBXZZPJIXWTNZ-ARFHVFGLSA-N 521.506 4.816 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2ccc(F)cc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 14882851 IXYMNMIIENRJQH-SQJMNOBHSA-N 507.572 4.810 0 50 KJAA COc1ccccc1[C@@H]1C=C(c2ccc(Cl)cc2)Nc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)nn21 100876614 FQTGLOFBRWLYCJ-QHCPKHFHSA-N 551.028 4.755 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653380 OMJYNCZJQWVHLB-MHZLTWQESA-N 666.816 4.915 0 50 KJAA biogenic CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC[C@@H]1COc2ccccc2O1 263586403 UCOPJARRKFYEKZ-MOMCRDRDSA-N 645.753 4.646 0 50 KJAA biogenic CCCN(CCC)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(CCC)CCC)ccc1-2 626074 NBVKNEMUIRQQAG-UHFFFAOYSA-N 506.690 4.519 0 50 KJAA O=C(Nc1ccc(I)cc1C(=O)N1CCCC[C@H]1CCO)c1ccccc1Cl 2840577 MYLJGSLQYSHVIU-HNNXBMFYSA-N 512.775 4.574 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1cc(C)ccc1OC)S(=O)(=O)c1ccc(SC)cc1 2879966 NYRXSXZHANJLJA-UHFFFAOYSA-N 500.642 4.958 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(I)cc4)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8454756 YSUPUVZADHFSLG-USDTVRPUSA-N 696.563 4.999 0 50 KJAA COc1ccc2c(c1)[C@H](NC(=O)CSc1nnc(COc3ccccc3C)n1-c1ccccc1)CO2 45068247 DSAXISQDEYHTNQ-JOCHJYFZSA-N 502.596 4.505 0 50 KJAA Cc1cc(-c2ccc(OCC(=O)N(C)[C@H](C)c3c(C)nn(C)c3C)c(CN3CCOCC3)c2)c2ccccc2n1 101766208 DZXAKEHVOYJBCQ-HSZRJFAPSA-N 541.696 4.991 0 50 KJAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cccc(OCCO)c3)cnc2n1Cc1ccccc1 102403876 VHPBXTXELMJGIP-UHFFFAOYSA-N 540.576 4.700 0 50 KJAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3ccccc3C)C2)c1 170618313 IUOCHRJBLOSQFV-XMMPIXPASA-N 518.060 4.950 0 50 KJAA Cc1ccc(-n2cnnc2SCC(=O)N2C[C@H](C)N(Cc3cn([C@H]4CCN(c5ccc(Br)cc5)C4=O)nn3)[C@H](C)C2)cc1Cl 2325836397 LSAPMKWBRWSAET-ISCCLHIJSA-N 699.079 4.775 0 50 KJAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)C1=O 2325838049 DDOLYEVLIBJWHR-JOCHJYFZSA-N 623.891 4.770 0 50 KJAA COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccc(F)c(F)c4)CC3)c2)cc1 2325838217 JCMZMAVNNQEQCY-UHFFFAOYSA-N 605.663 4.967 0 50 KJAA CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 628062 DSORSDGMLGPLRA-SANMLTNESA-N 544.629 4.949 0 50 KJAA COc1ccc(NC(=O)[C@H](C)Sc2nnc3c4c(nc(-c5ccc(OC)cc5)n23)CC(C)(C)OC4)cc1 3105630 JPMQCWXRLKRTOL-INIZCTEOSA-N 519.627 4.779 0 50 KJAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 3626691 YTJOOUMSAPIICF-OYKKKHCWSA-N 501.970 4.988 0 50 KJAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(N[C@H](C)CC(F)(F)F)cnc2n1CCc1ccccn1 14743515 GNWUTIJXHFYJJM-OAHLLOKOSA-N 503.525 4.952 0 50 KJAA CCCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)cc1OCC 35980672 XDZTUBPFICBOGE-DXIQSLLYSA-N 500.901 4.631 0 50 KJAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)N1c2ccccc2S[C@H]2C=CC=C[C@H]21 59626968 DKPRRCLKFIYENA-GGAORHGYSA-N 552.125 4.847 0 50 KJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3cccc(Br)c3)c2=O)=N1 100839624 ZESGGPLGXIHCCS-YJADQXIJSA-N 551.487 4.803 0 50 KJAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(OCC)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226821060 YRKQSZPBURBSRY-OYUWMTPXSA-N 502.567 4.934 0 50 KJAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 239275083 BDVCXCSXWQRPKZ-OQVKNVBVSA-N 646.321 4.952 0 50 KJAA COc1ccc(-c2oc3c(=O)cc4c(cc3c2CC(=O)NCCCN2CCN(C)CC2)-c2c(cc(OC)c(OC)c2OC)CC[C@@H]4NC(C)=O)cc1 1857526271 OCQXZUVCJYFHHW-YTTGMZPUSA-N 712.844 4.581 0 50 KJAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCN(C(=O)[C@@H](C)Oc4cccc(F)c4F)CC3)[C@H]2c2ccccc2OC)cc1 2325848265 CMRXPIWSPRBJET-HDZOOMBCSA-N 607.654 4.605 0 50 KJAA COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](Cc4ccccc4)C(=O)N23)cc1Cl 8609210 RMXFDXWWFSMEIM-OAQYLSRUSA-N 504.999 4.922 0 50 KJAA COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c(OC)c1 11908941 UFXXDPGWNIBCLY-QHCPKHFHSA-N 506.603 4.978 0 50 KJAA Cc1nc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(F)cc3nc2N2CCOCC2)cs1 14962010 FPZBWQGPQGETAK-UHFFFAOYSA-N 520.586 4.547 0 50 KJAA COc1cc(I)c(-c2cc(OC)c(OC)cc2I)cc1OC 100810708 RQLWTXPDCAJYGM-UHFFFAOYSA-N 526.108 4.597 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1Br 248252531 QMTLYSXWZCMXNT-NGSHPTGOSA-N 529.390 4.856 0 50 KJAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 16700706 AWKLGPACDLVIBD-NLZIUFDSSA-N 510.681 4.675 0 50 KJAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 59771990 YHVCWYMHKNBFAX-UHFFFAOYSA-N 541.983 4.569 0 50 KJAA Cc1ccc(C(C)C)c(OC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)c1 229894215 HXKXEPHDICFVBG-QHGKVXFQSA-N 536.584 4.843 0 50 KJAA CCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)cc1 248154702 HUFNATHZLQQDAQ-ROXDYWFKSA-N 510.546 4.635 0 50 KJAA CO[C@H]1C[C@@H](O[C@@H]2C/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O[C@H]5C[C@@H](C/C=C\2C)O[C@]2(C=C[C@H](C)[C@H](C(C)C)O2)C5)[C@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](NC(C)=O)[C@H](C)O1 252498781 RKWCFUJZVDFNJI-SCVHSGKOSA-N 886.089 4.885 0 50 KJAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1I 1169151 LUCHDCLCRYQFHN-UHFFFAOYSA-N 500.321 4.621 0 50 KJAA Cn1c(=O)c2c3c(sc2n2c(SCC(=O)NC(c4ccccc4)c4ccccc4)nnc12)CCCC3 1242846 VBUZWMCEEULJAV-UHFFFAOYSA-N 515.664 4.519 0 50 KJAA CC1(C)C[C@H](C(=O)N2CCN(CCOc3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)CC2)CCO1 12217728 VXZOUASWIWOVNN-SSEXGKCCSA-N 533.757 4.870 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 150346780 LXIIROFESMFXMS-CBYYHRJHSA-N 623.481 4.528 0 50 KJAA Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(Br)c(C)cc3C)[C@@H](C)C2)cc1Br 221710229 QPNJIKGGBHZAHE-KRWDZBQOSA-N 594.391 4.529 0 50 KJAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(Br)c1O 226917554 KRMNBXYOSFJGGX-WMTXJRDZSA-N 523.383 4.913 0 50 KJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239038864 FCGAJNUNYXGWCN-QGYALNPHSA-N 514.931 4.962 0 50 KJAA O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 239415228 UAJHNGQVUHKCIZ-CWYKYOEBSA-N 581.260 4.588 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1Br 248252532 QMTLYSXWZCMXNT-VPBXCIAMSA-N 529.390 4.856 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)c3n[nH]c4c3CCCC4)CC1)C(=O)NC2 1772714325 LKPMPBYXKGDELJ-UHFFFAOYSA-N 695.773 4.590 0 50 KJAA O=C(NCc1ccc(-n2cnc3ccccc32)nc1)Nc1ccc2c(c1)N(C(=O)Cc1ccccc1)CC2 1875318849 XAMHGDWULFFEAI-UHFFFAOYSA-N 502.578 4.874 0 50 KJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cccc(Cl)c2Cl)cc1 1057277 VHRVOAVZQIMUOC-UHFFFAOYSA-N 507.395 4.907 0 50 KJAA COc1cc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(Cl)c2C)ccc1O[C@@H]1CCOC1 11789030 DOEPTKHFWBMSRV-OAQYLSRUSA-N 503.020 4.611 0 50 KJAA Cc1cc(C)n(CC(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)n1 12098382 RZKJUAYCPHBJEL-QFIPXVFZSA-N 503.624 4.971 0 50 KJAA O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)N1CCN(Cc2ccccc2)CC1 38139222 YNSAAZKXUASUHH-UHFFFAOYSA-N 551.668 4.638 0 50 KJAA COC(=O)[C@]1(C)C=C(N(C(=O)C(=O)N(C2=C[C@](C)(C(=O)OC)N(c3ccccc3)C2=O)c2ccccc2)c2ccccc2)C(=O)N1c1ccccc1 150417554 FIOVYMUEZCSCJB-LQDDJWCHSA-N 698.732 4.778 0 50 KJAA O=C1C(c2cc(=O)c3ccccc3[nH]2)=C(CSc2ccc(Cl)cc2)N[N@@H+]1c1nc2ccccc2s1 669636939 BYGNQTVXQCJMLG-UHFFFAOYSA-O 518.043 4.556 0 50 KJAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OCC(C)C)cc2)C[C@H]1C 888090339 TXGUOGMFLRBOAF-UQXKGILASA-N 636.101 4.873 0 50 KJAA Cc1cccc(N2CCN(S(=O)(=O)CC(=O)N3CC[C@H](c4cn(-c5cc(Cl)c(Cl)cc5Cl)nn4)C[C@H]3C)CC2)c1 2325832013 WZRVBRXSHDNVOH-UXHICEINSA-N 626.010 4.782 0 50 KJAA Cc1c(Br)cccc1-n1cc(CN(C)CCN(C)C(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccc(Cl)c(Cl)c2)nn1 2325832024 XFKBMVHUSIYHFY-DFBJGRDBSA-N 608.368 4.755 0 50 KJAA COCC(=O)N1CCCCN(C(=O)c2c(N3CCCC3)noc2-c2ccc(OC)cc2)CCn2ccnc2-c2cccc(c2)OCCC1 2356134495 PHSRAJDGCCUOEF-UHFFFAOYSA-N 656.784 4.994 0 50 KJAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccco3)cc2)n1 2841859 XTXKTJIJRMZXNT-JCMHNJIXSA-N 596.463 4.659 0 50 KJAA COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 3051748 GQFOPOAZWNKBCM-HNNXBMFYSA-N 558.656 4.713 0 50 KJAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccccc1 20388056 WIQOWBNZMFKVBA-NOZRDPDXSA-N 525.571 4.526 0 50 KJAA O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 59603462 MLSBOGLPWONFAA-UHFFFAOYSA-N 555.656 4.807 0 50 KJAA COc1cc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc(OC)c1OC 100727656 NICYDNNDMACHOV-KRWDZBQOSA-N 527.257 4.779 0 50 KJAA CCc1cc(Br)cc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101069105 ZXZSJAGPIJZABH-HPGPFUFHSA-N 521.455 4.931 0 50 KJAA O[C@H](COCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169816442 OMOCFOGSUDOTTP-PGUFJCEWSA-N 620.941 4.705 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585138 FNBVEZLWTSEAOP-JDXGNMNLSA-N 759.347 4.583 0 50 KJAA biogenic CC[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@@H](CC=C(C)C[C@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2 306147237 VOZIAWLUULBIPN-TYDKJMJRSA-N 542.713 4.924 0 50 KJAA biogenic CCn1nc(C2CC2)cc1N=c1nc(C(=O)NCCCc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)[nH]c2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 1772572714 LKCUEUQTTCOYPW-SSEXGKCCSA-N 770.851 4.774 0 50 KJAA Cc1ccc(N2N=C(C(=O)N3CCOC[C@H]3c3cn([C@H](C)c4ccc(F)c(Br)c4)nn3)CCC2=O)cc1Cl 2325831197 ASRAWIBTECKHNT-GYCJOSAFSA-N 603.880 4.834 0 50 KJAA COc1ccc([C@@H]2[C@@H](C(=O)O[C@@H](C)C(=O)N3CCN(c4ccc(F)cc4)CC3)CCC(=O)N2c2ccc(C)cc2)cc1OC 2325838470 PRBCLUPMTMIAMW-WMVJKMFWSA-N 603.691 4.916 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccs1 6237884 FUWUCZKBXFKMCV-WPUHHHFCSA-N 573.099 4.976 0 50 KJAA CC(C)CCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 59758366 WJIWVARIFBKTFJ-VWLOTQADSA-N 555.469 4.858 0 50 KJAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OCC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 101130714 SASPQYNUOAEXAZ-MIUGUJGPSA-N 592.714 4.547 0 50 KJAA COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586089 PXBCAQBQZMLCCS-DEOSSOPVSA-N 603.624 4.663 0 50 KJAA biogenic COc1ccc(C(=O)NC2=S=C(c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)N=N2)cc1 1857800645 NRZWEILDYJJVAL-UHFFFAOYSA-N 500.001 4.517 0 50 KJAA CCCn1c(=O)nc(O)c2c(C(=O)N3CCN(C(C)(C)c4cn([C@H](C)c5ccc(Br)c(C)c5)nn4)CC3)cc(C(C)C)nc21 2325832122 ZHZUWMZQZBQOJQ-OAQYLSRUSA-N 665.637 4.995 0 50 KJAA COc1ccc(/C=C(\NC(=O)c2ccc(Br)o2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 3626736 ZVJXCLACXDLZTA-JCMHNJIXSA-N 522.399 4.970 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 6545364 VXZDVZZUUMHTCB-POKSHJSXSA-N 604.688 4.576 0 50 KJAA O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 8454412 KSINNEXAQPIJIF-IHRRRGAJSA-N 507.738 4.868 0 50 KJAA O=C(c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12374894 GJWFSOKIKWWODA-WWEGIGGDSA-N 503.569 4.863 0 50 KJAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 19894149 UNXQKKCTSBMTLV-WDDWZANVSA-N 502.611 4.798 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCN(C(C)C)CC3)cnc2n1CCCc1ccccc1 102410341 DVEXPJGNBOFAEE-HSZRJFAPSA-N 547.700 4.715 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc(-c4nc[nH]n4)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2 253414814 YRXNFLATSJEUJY-BDYUSTAISA-N 658.781 4.820 0 50 KJAA biogenic O=C(C[C@H](c1ccc(F)cc1Cl)C(F)F)N[C@@H](Cc1ccc(I)cc1)C(=O)O 2325861251 KLIFRWXSLPYAHM-ZBFHGGJFSA-N 525.692 4.635 0 50 KJAA O=C(OCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1)[C@H]1CCCN(C(=O)N2CCc3sccc3C2)C1 2325875235 KTIJFIBYEAUOOB-FPOVZHCZSA-N 552.678 4.514 0 50 KJAA O=C1c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc21 623959 KSSHKQOWHWZJLV-UHFFFAOYSA-N 526.542 4.778 0 50 KJAA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(OCc2ccccc2)cc1 239164918 NDZMFVDXYLTGHL-WLGONLEPSA-N 507.542 4.617 0 50 KJAA COc1ccc(CN2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)Nc2cc(Cl)ccc2OC)N2C=Cc4ccccc4[C@@H]32)cc1 245310729 KFBOGCQHWYTUFR-YYGZZXRFSA-N 544.007 4.507 0 50 KJAA COc1cc([C@@H]2c3sc(O)nc3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@H]54)[C@H]23)ccc1O 245326435 JYKQUDWPKABQBK-OGSDUMDPSA-N 541.050 4.894 0 50 KJAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3nc(-c4ccc(F)cc4)[nH]c3C)C[C@@H]21 1875242648 YSGIDFYNITZVQZ-XZOQPEGZSA-N 556.594 4.701 0 50 KJAA CC(C)N1C(=O)c2ccc(C(=O)N3CC[C@@H](c4cn(-c5ccc(Cl)c(Br)c5)nn4)C[C@H]3C)cc2S1(=O)=O 2325830046 YUNUBTCYAVAOBM-HZPDHXFCSA-N 606.930 4.644 0 50 KJAA Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C(=O)COc4ccc(Br)cc4)CC3)cc2)c1C 2325833626 OOLAMEGZFADHHA-UHFFFAOYSA-N 628.589 4.525 0 50 KJAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(C(=O)COc4ccc(Br)cc4)CC3)c2)cc1C 2325847857 SYZDSHBKIRTFLY-UHFFFAOYSA-N 620.953 4.884 0 50 KJAA Cc1cc(I)ccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 1139861 IAZRRVKUOYKEDF-UHFFFAOYSA-N 520.392 4.818 0 50 KJAA O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 6142205 VZGAGAVLYZDSNF-VXKWHMMOSA-N 518.620 4.570 0 50 KJAA Cc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccc(Cl)cc1 9380782 NLZSEFIVXLQMQH-HSZRJFAPSA-N 504.033 4.560 0 50 KJAA COCCCN(C(=O)c1ccc(-c2ccccc2OC)nc1N1CCN(c2ccccc2F)CC1)C1CCN(C)CC1 101666315 MNOVJZNPONZZCK-UHFFFAOYSA-N 575.729 4.796 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3nc(-c4ccccn4)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2 252538690 NDYSFMLAEUAHDA-JYFHCDHNSA-N 675.833 5.554 0 50 KJAA COc1ccc([C@H](NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1 263585168 FVZBNAPXQWRLLF-XYFQYJLHSA-N 603.716 4.797 0 50 KJAA biogenic COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc4cccc(F)c4n3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952869809 PNNSMUOWYNZOKC-IOWSJCHKSA-N 642.728 4.943 0 50 KJAA O=C(NCc1cc(=O)n2cc(Br)ccc2n1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302270 HYJGCJCVQHHVBA-VWLOTQADSA-N 579.326 4.962 0 50 KJAA O=C(N=c1cc[nH]c2ccc(Oc3ccccc3)cc12)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 1875351635 CZTFLRWKTDWFQN-UHFFFAOYSA-N 516.001 4.573 0 50 KJAA C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1Cc1cn(-c2cccc(C(=O)N[C@@H]3CCN(c4ccc(F)c(Cl)c4)C3)c2)nn1 2325831276 CTQNIRMJBCQQAL-FUPPJEDESA-N 612.150 4.898 0 50 KJAA Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3(c4noc(Cn5cc(Cn6cnc7cc(C)c(C)cc76)nn5)n4)CCCCCC3)c2C)n1 2325831976 WFOFVOSRYDRSNH-UHFFFAOYSA-N 662.803 4.842 0 50 KJAA COc1ccc(-c2nnc(N(C)Cc3ncc(Cl)n3C)n2CCc2ccc(OCC(F)(F)F)nc2)cc1 2325842585 BERXFQTXTBUUNQ-UHFFFAOYSA-N 535.958 4.556 0 50 KJAA Cc1ccc(Sc2ccc(N3CCN(CC(=O)N4CCN(S(=O)(=O)c5ccc(F)c(Cl)c5)CC4)CC3)cc2)c(C)c1 2325847765 QCFWWHMKDACRMI-UHFFFAOYSA-N 617.212 4.902 0 50 KJAA Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)c1 2837051 PZSATOPKSOJZDO-UHFFFAOYSA-N 517.607 4.660 0 50 KJAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NCc3c(F)cccc3F)cc12 14746321 GMHDFYUIDBXIMK-WBVHZDCISA-N 500.546 4.877 0 50 KJAA O=C(NCCCCCCNC(=O)[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O 97950588 MUHWTPLQIIOTOO-ACHIHNKUSA-N 642.712 4.854 0 50 KJAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNS(=O)(=O)c1cccc(Cl)c1C 101474971 JTUUYQVRHRLRFA-UHFFFAOYSA-N 544.117 4.645 0 50 KJAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2cccc(Cl)c2)cc(OC)c1OCCc1ccsc1 102282144 PRBUGNKNEHIWJN-QHCPKHFHSA-N 579.140 4.900 0 50 KJAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1Br 248245348 LRPQLIFIQYMTRH-VPBXCIAMSA-N 547.380 4.995 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3n[nH]c(COc4ccccc4)n3)c(=O)cc1[C@H](NC(C)=O)CC2 888089383 YQOZRWJTZRFDGW-VPUSJEBWSA-N 688.807 4.732 0 50 KJAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)CC1CCCC1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704324881 XHZZYVWUVJTSJX-YTCPBCGMSA-N 690.915 4.524 0 50 KJAA CCOC(=O)c1cnn(C)c1-c1cn(C[C@@H]2[C@H](C3CC3)CCN2C(=O)c2cc(Br)c(C)cc2Br)nn1 2325836134 DTAKSCOZKAVTGN-KSFYIVLOSA-N 620.346 4.630 0 50 KJAA C[C@@]1(C[C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)NC(=O)NC1=O 2325838648 VPFOJRTYQKCIMK-LGGPFLRQSA-N 615.539 4.982 0 50 KJAA CCn1cc(C(=O)N[C@H]2CCCN(c3c(C)cc(Br)cc3C)C2=O)c(=O)c2cc(Cl)c(N3CCN(C)CC3)cc21 2325844482 IWCHVAYRLJABKU-DEOSSOPVSA-N 628.999 4.731 0 50 KJAA O=C(N[C@H]1CCc2ccc(OC(F)F)cc21)c1c(Cn2cc(C3(c4ccccc4)CC3)nn2)nn2c1CCC2 2325852546 KPBKLAXDUYQKOL-QFIPXVFZSA-N 530.579 4.568 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653360 IREXLBYIZXPNNP-SANMLTNESA-N 652.789 4.571 0 50 KJAA biogenic COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@H]2C1=O 226630340 HBNFEGPBZAGIPM-PJEHFJQTSA-N 521.569 4.914 0 50 KJAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)C(=O)N1c1c(F)c(F)cc(F)c1F 226726962 LOFWZMFPNNZYQC-NIDLKEISSA-N 629.368 4.677 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C)cs1 252537081 KGHCQHBVZKWUJK-DRWOTAJISA-N 594.734 5.093 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3n[nH]c(-c4ccccc4)n3)c(=O)cc1[C@H](NC(C)=O)CC2 888088797 RMAIJCMFSZWQHR-RSXGOPAZSA-N 658.781 4.820 0 50 KJAA COc1ccc(CC(=O)N2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)c3cc(-c4ccc(C)s4)[nH]n3)N(C(=O)c3ccccc3)CCC2)cc1OC 1704336726 LYFUEQKLKJCQBW-IZEXYCQBSA-N 712.873 4.561 0 50 KJAA Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)N[C@H](C(=O)Nc1ccc(Br)cc1F)c1ccccc1 1875340681 MVNITKPEFSNTMQ-DEOSSOPVSA-N 538.421 4.834 0 50 KJAA CCOc1ccccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 1179080 ZAKMKHBJYZOKNV-UHFFFAOYSA-N 503.418 4.990 0 50 KJAA CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(N(C)C)cc3)C(=S)N2Cc2ccc(OC)cc2)cc1 9065379 WJZVMRPPSCDNDH-AREMUKBSSA-N 516.667 4.855 0 50 KJAA Cc1cccc(-n2c3c(c(=O)[nH]c2=S)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(=O)N3)c1 16448644 ILBWZHAMVNMQBX-XMMPIXPASA-N 516.545 4.641 0 50 KJAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3[nH]c(-c4ccccc4)nc3C)CC[C@@H]1OCc1cccc(c1)O2 952863984 FGJNEZPAGHEBLH-KYJUHHDHSA-N 623.710 4.626 0 50 KJAA O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2807849 CKFHWULSJHKSHC-AWEZNQCLSA-N 573.847 4.665 0 50 KJAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)cc1 2877805 XYFLHBKDPXZAEM-UHFFFAOYSA-N 569.636 4.713 0 50 KJAA N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 3830994 XUIIKFGFIJCVMT-GFCCVEGCSA-N 776.872 4.557 0 50 KJAA biogenic,world COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 16320019 SYZAPKDDYTTYNT-UHFFFAOYSA-N 507.612 4.683 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(OC)cc2N(C(=O)c2ccccc2)C1(C)C 98023294 IIYKYEXLFVPTOS-UHFFFAOYSA-N 683.782 4.926 0 50 KJAA O=C(Cn1cnc2c(I)cc(I)cc2c1=O)Nc1cc(Cl)ccc1Cl 100744117 OEUSLXYGMZZWLB-UHFFFAOYSA-N 599.981 4.551 0 50 KJAA COc1cc(CN(C(=O)c2cccc(N3CCCC3=O)c2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 101458961 CLRVCDFRYLGCIR-VWLOTQADSA-N 576.719 4.520 0 50 KJAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@H](c3ccc(C)cc3)C2)cc1 170618316 ZHBFJCSJDNKKTG-DEOSSOPVSA-N 518.060 4.950 0 50 KJAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(Cc5ccccc5)C[C@H]43)C2=O)cc1 248289328 JBJYBMJNDUNNLP-IZEXYCQBSA-N 508.622 4.519 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCn3ccc4c(Cl)cccc43)c(=O)cc1[C@@H](NC(C)=O)CC2 263586665 WRIFPNNYJLLXHP-VWLOTQADSA-N 619.118 4.699 0 50 KJAA biogenic Cc1cc(C)cc(OCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1 2325706086 DAEVPVJUFMLSBW-JGCGQSQUSA-N 617.812 4.711 0 50 KJAA Cc1ccc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)cc1S(=O)(=O)N1CCCCCC1 2325870558 DLKKJRHTUMGJTI-UHFFFAOYSA-N 578.894 4.623 0 50 KJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2 949965 FQVMWSMRKSIFJZ-UHFFFAOYSA-N 510.373 4.551 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(I)cc2)c2ccc(Cl)cc2)cc1 1140518 PIHNUOHIVWAGPY-UHFFFAOYSA-N 556.809 4.787 0 50 KJAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(C)(=O)=O 1145223 YNQMLXVSMCWZRW-SFHVURJKSA-N 500.020 4.544 0 50 KJAA CN(C)[C@@H]1CCN(Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)N1CCN(c2ccccc2F)CC1 14979451 HFHWAAVQSANUOF-LMSSTIIKSA-N 502.678 4.860 0 50 KJAA COc1ccc(OC)c(NC(=O)c2cc(I)cc(I)c2I)c1 150471795 DQGDCQYXEUHECQ-UHFFFAOYSA-N 634.977 4.770 0 50 KJAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 229893837 FYRCJEBTIREUPS-NDBXHCKUSA-N 543.373 4.576 0 50 KJAA COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245311103 MKKQYJCEOADSAI-VPBXCIAMSA-N 517.944 4.642 0 50 KJAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NC[C@H](c2cc(OC)c(OC)c(OC)c2)N(C)C)OCO4)cc1 1857526494 JOQPSRCZKMZQIQ-HSZRJFAPSA-N 562.619 4.825 0 50 KJAA COc1ccc2cc1OCCN(S(=O)(=O)c1ccc3c(c1)OCCO3)CCCCN(C(=O)CCc1c(C)noc1C)CCCn1ccnc1-2 1940197231 BCYUAQIULSFMHH-UHFFFAOYSA-N 693.823 4.650 0 50 KJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1C 13801288 CIAZGWRILUDSLV-UQQQWYQISA-N 520.618 4.711 0 50 KJAA COc1cccc(-c2nc3cc(OC)c(OC)cc3cc2CN(C[C@@H]2CCCO2)C(=O)Cn2ccc(C)n2)c1 14982687 WNYCDFMBSYICQO-VWLOTQADSA-N 530.625 4.640 0 50 KJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 239038609 DNOAUEBSLOJGFH-VMRCMNIWSA-N 514.581 4.619 0 50 KJAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(c5ccccn5)C[C@H]43)C2=O)cc1 248321923 VIIJCHKFDAITMS-ABYGYWHVSA-N 563.580 4.938 0 50 KJAA Cc1ccc(N(CCC(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 2325707075 COHJQVUSAANGEM-UHFFFAOYSA-N 611.830 4.964 0 50 KJAA O=C(O)c1ccc(-c2cn(Cc3cccc(C(=O)N[C@H](c4c[nH]c5cccc(F)c45)C(F)(F)F)c3)nn2)nc1 2325853213 IJACYYQZVPZNKA-HSZRJFAPSA-N 538.461 4.740 0 50 KJAA COc1cc2c(cc1OC)CN(C(=O)CSc1nc3sc4c(c3c(=O)n1-c1ccccc1)CCC4)CC2 1110290 DTCFQWAGERMGOP-UHFFFAOYSA-N 533.675 4.630 0 50 KJAA CCOC(=O)c1ccc(NC(=O)COc2c(OCC)cc(C=O)c(Br)c2Br)cc1 2767564 HBLFABHXKBMWHX-UHFFFAOYSA-N 529.181 4.617 0 50 KJAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccc(OCc2ccccc2)cc1 2875916 JEAYUHDOLPXHBR-UHFFFAOYSA-N 507.381 4.572 0 50 KJAA O=C1c2cccc(N3CCN(Cc4c(F)cccc4F)CC3)c2C(=O)N1Cc1nc2ccccc2s1 15004523 GIAUEPLYGXYUMS-UHFFFAOYSA-N 504.562 4.693 0 50 KJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 71788112 KZPTXQVSHOISSL-KYJUHHDHSA-N 534.612 4.949 0 50 KJAA CC(C)(C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 138977801 PLXCBOJERHYNCS-ADAARDCZSA-N 600.746 4.764 0 50 KJAA COc1ccccc1N1CCN([C@H]2CCN(Cc3ccccc3)C[C@H]2CCC(=O)N2CCCCC2)CC1 1565507933 YCXYHKUIPGPNJK-IZLXSDGUSA-N 504.719 4.501 0 50 KJAA CC[C@@H]1NC(=O)CCCN(S(=O)(=O)Cc2cccc(Cl)c2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857696902 PWSJMDACMZVGDY-MHZLTWQESA-N 689.206 4.537 0 50 KJAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1OC 55042261 JUHNEQYRLIQWIN-QPPBQGQZSA-N 512.528 4.927 0 50 KJAA CCOC(=O)c1sc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)nc1C 206243597 CVJSAKVSTWIQJK-AJTFRIOCSA-N 652.770 4.880 0 50 KJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C[C@H]4[C@H]5CN6C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@H]3C[C@@H](OC(C)=O)[C@H]2C1 253487264 HXCNNBUQYOTILV-OHBVRIAJSA-N 515.735 4.820 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(-c2ccco2)n[nH]1 888089795 INHGQMPYIVYCOQ-JMWMNHOVSA-N 630.702 4.706 0 50 KJAA COC(=O)C1=C(C)N=C2C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(O)=C2[C@H]1c1ccc2c(c1)OCO2 888090291 PWDXQXZYVWLAEB-FZNVANLSSA-N 567.978 4.937 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2cccc(N)n2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1800415020 ZPYRDHWIHMYQFA-DQEYMECFSA-N 688.880 4.550 0 50 KJAA COCc1nc([C@H](Cc2ccccc2)NC(=O)Cc2c(-c3ccc(OC)cc3)oc3cc4c(cc23)OCO4)n[nH]1 1857526610 OUYLLXXMYRUQFO-QHCPKHFHSA-N 540.576 4.744 0 50 KJAA COc1ccc(C)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 1206871 WMEGMWDMBHHGGH-UHFFFAOYSA-N 517.445 4.638 0 50 KJAA COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2903376 VWWUJWIHNKPDCJ-UHFFFAOYSA-N 505.061 4.594 0 50 KJAA CCOC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CN(C(=O)c2csc(C)n2)C2CC2)CC1 20997831 DLMUNHLYXNNPSS-UHFFFAOYSA-N 514.051 4.736 0 50 KJAA COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12 40848549 ZQUSYVORYNBGLG-FQEVSTJZSA-N 522.989 4.987 0 50 KJAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 101131120 OETQFGLHKHPVLV-RGDUZTMSSA-N 612.733 4.730 0 50 KJAA NC(=O)C1CCN(Cc2cccc(NC(=O)C(=O)N3CCC(c4csc(-c5ccc(Cl)cc5)n4)CC3)c2)CC1 2325875211 JZVDITRTSAQOOC-UHFFFAOYSA-N 566.127 4.506 0 50 KJAA Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N[C@H](Cc3cccc(Cl)c3F)C(=O)O)ccc2C)c(C)c1 2325877627 WBODJNQBLWPJLS-JOCHJYFZSA-N 533.021 4.939 0 50 KJAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)N2CCN(c3ccc(C)cc3)CC2)C1 19112388 RKFZKLGABHGRNF-QFIPXVFZSA-N 518.683 4.860 0 50 KJAA CCOc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccccc3F)[C@@H]3OC(=O)c4ccccc43)sc2c1 100721622 ZELWNOUFNSTJBZ-XUZZJYLKSA-N 518.522 4.753 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252527541 CUYRWMXIWNCVDB-NEEKEDPPSA-N 616.715 4.897 0 50 KJAA COc1ccc(CCNC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC 252537136 KKIIFBJNQDMZFE-NYFMKLKXSA-N 647.769 4.676 0 50 KJAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(C(C)C)n1 888090000 VIJSGYLZHXBSLZ-WFMHVWNISA-N 606.724 4.570 0 50 KJAA CCc1oc(C(=O)N2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C2)cc1CN1CCCC1 1875241653 VOZIJKXARUHCDL-BJKOFHAPSA-N 559.663 4.615 0 50 KJAA CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2cn(C3CC(NC(=O)c4[nH]c5ccc(Br)cc5c4Cl)C3)nn2)C1 2325832216 BSPTVCYWWUUSAT-LRYGQEGESA-N 606.953 4.798 0 50 KJAA C[C@@H]1CN(C(=O)c2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3c(Cl)cccc3Cl)cc2)C[C@@H](C)O1 2325834255 GAUXIONAAMGOAS-UDCNLSRBSA-N 602.540 4.997 0 50 KJAA CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(O)c3c2=O)cc1 11865731 XCPSYYGVXBFPTC-HNNXBMFYSA-N 527.526 4.676 0 50 KJAA biogenic O=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@H](O2)[C@@H]1/C=C/[C@@H](O)COc1ccc(I)cc1 27642842 UYFMSCHBODMWON-HSJGHUPASA-N 512.384 4.582 0 50 KJAA in-vitro COc1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccncc3)C2)c(C)c1C 101345658 HXQJKJCGIGHXTM-PXJZQJOASA-N 581.683 4.807 0 50 KJAA CO[C@H]1C[C@@H](O[C@@H]2C/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O[C@H]5C[C@@H](C/C=C\2C)O[C@]2(C=C[C@H](C)[C@H](C(C)C)O2)C5)[C@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](NC(C)=O)[C@@H](C)O1 242648930 RKWCFUJZVDFNJI-FLQSPGBKSA-N 886.089 4.885 0 50 KJAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 245247200 RLZDRXPLIPXJAK-OZNIXHKMSA-N 556.596 4.514 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3nc4ccccc4n3C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253394585 AEJNSLZBSQSQOM-LVXARBLLSA-N 641.769 4.953 0 50 KJAA biogenic CCOc1ccc(/C=C/[C@@H](C(=O)NC)N(C(=O)c2cncs2)c2ccc3c(c2)CCCC3)cc1OC 2325839544 XCDPLIFFXYKZIB-XLIBHFEYSA-N 505.640 4.904 0 50 KJAA CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)C(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1 2325843692 MLXNTPIDGZOZSR-UHFFFAOYSA-N 667.439 4.969 0 50 KJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)Nc1ccc2cn[nH]c2c1 1105468 HOYPMEIQUHHNJB-UHFFFAOYSA-N 506.389 4.699 0 50 KJAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(NC(C)=O)cc3)cnc2n1C[C@@H]1CCCO1 102384900 VZCAEXPFVBOLDH-DEOSSOPVSA-N 541.608 4.825 0 50 KJAA O=c1ccc2cc(S(=O)(=O)Oc3c(Br)cc(Br)c4cccnc34)ccc2o1 1875257867 XXJPJZBDOAXMOR-UHFFFAOYSA-N 511.147 4.634 0 50 KJAA Cc1cc(F)ccc1N1CCC[C@@H](NC(=O)c2ccc(Br)c(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)C1=O 2325832964 WEHTXIOJJZIQDT-FDDCHVKYSA-N 600.510 4.962 0 50 KJAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nc5c6cnn(-c7ccccc7)c6ncn5n4)c3N2)cc1 2802489 XJRVCYSPGZGIGK-RTWAWAEBSA-N 531.502 4.996 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 8440618 RBGVFFCAZOWUND-ITIZVALFSA-N 582.556 4.806 0 50 KJAA CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 100076918 VOZIAWLUULBIPN-LRBNAKOISA-N 542.713 4.924 0 50 KJAA in-vitro COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2cc(OC)c(OC)cc2OC)cc1OC 263585142 FNPGRJLTPUOBKV-SFHVURJKSA-N 518.518 4.944 0 50 KJAA biogenic COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(Cc3noc(CC(C)C)n3)CC1)C(=O)NC2 1772714526 VNIZMOLHTGOPLW-UHFFFAOYSA-N 685.778 4.930 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2nnc3n2CCCC3)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1800410431 TUCQTTIQRVZCGL-DQEYMECFSA-N 717.922 4.501 0 50 KJAA O=C(NC(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)c1cn(CCO)nc1C1CCOCC1 1875268250 YOLDDVZETWXTDY-UHFFFAOYSA-N 502.442 4.660 0 50 KJAA Cc1cc(Br)cc(C)c1S(=O)(=O)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1 2325841773 FUQUQIOCLDCQCM-QGZVFWFLSA-N 531.856 4.790 0 50 KJAA CC(C)(C)OC(=O)N1CCN(c2cc([C@@H]3CCCN(C(=O)c4ccn(-c5cccc(C(F)(F)F)c5)n4)C3)[nH]n2)CC1 2325879545 YSGQPUUUGWCCHJ-LJQANCHMSA-N 573.620 4.691 0 50 KJAA COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1OC 59729413 NVADGRIJZIJNMS-UHFFFAOYSA-N 577.659 4.788 0 50 KJAA CC(=O)N[C@@H](NC(=S)Nc1c(C)cc(Br)cc1Br)C(Cl)(Cl)Cl 97950663 HDZQTZAYQPOSFD-JTQLQIEISA-N 512.482 4.639 0 50 KJAA O=S(=O)(NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1ccc(F)c(Cl)c1 102689090 MALRMMSFOXSICB-OAHLLOKOSA-N 550.987 4.828 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3ccc4c(c3)ncn4C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 252571658 YGIOEHWCAPIUJK-QXNWPYRLSA-N 613.715 4.825 0 50 KJAA CCOC(=O)N1CCN(C(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)CC1 334161683 GXOSOLHKVMYJQT-WAOAYXDSSA-N 532.766 4.694 0 50 KJAA CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(O)nc12 584905250 YDPMMWAOCCOULO-JBRSBNLGSA-N 527.616 4.624 0 50 KJAA in-vitro Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2C[C@H](C)N(Cc3cn(-c4cc(Cl)ccc4Br)nn3)[C@H](C)C2)C(C)C)cc1C 2325836697 SNTBUMGNPJRGEI-PBDKAQRYSA-N 652.059 4.724 0 50 KJAA O=C(c1ccc(Cn2cc(Br)cn2)o1)N1CCn2ncc(-c3cn(Cc4ccc(Cl)cc4Cl)nn3)c2C1 2325837312 IXDAHMPRBPMICW-UHFFFAOYSA-N 602.280 4.753 0 50 KJAA CC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 2325846064 YGNYAIYUQBNZBY-XMMPIXPASA-N 608.164 4.834 0 50 KJAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1cc(-c3ccccc3)no1)CC(=O)N[C@H]2C(C)C 2356136222 LGIPXDNSNZMECY-UIQPELRASA-N 695.802 4.896 0 50 KJAA O=C(NN1C(=O)c2cc(I)ccc2N[C@H]1c1cccc(Cl)c1Cl)c1ccncc1 671198 BLWVAYAWEOFHIA-GOSISDBHSA-N 539.160 4.905 0 50 KJAA COc1ccc(CN(C(=O)c2cccc(F)c2)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 847444 AYCAUAQMVRPJKO-JOCHJYFZSA-N 511.347 4.571 0 50 KJAA CCC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3Cl)n2C)cc1 1127596 ASARNFOYNCFQIL-UHFFFAOYSA-N 508.829 4.977 0 50 KJAA C[C@@H](NC(=S)Nc1cnn(Cn2cc(NC(=S)N[C@H](C)c3ccccc3)cn2)c1)c1ccccc1 2799154 SGLCZQYUXWMNKN-RTBURBONSA-N 504.689 4.681 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@H]2CCOC2)C1 102332726 HDGJQOFVGITPEO-FQEVSTJZSA-N 566.657 4.501 0 50 KJAA O=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c1 150440118 CXRQGUKYOXPLBJ-GGGHRBTDSA-N 682.689 4.512 0 50 KJAA Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)c(-n2nc3ccccc3n2)c1 239434042 YXMCEQJRWOGRGS-BYXLSNQDSA-N 516.557 4.506 0 50 KJAA CCOc1ccccc1C(=O)NC(=S)Nc1ccc(Br)cc1I 675030332 LYQOHSFIXUKVNY-UHFFFAOYSA-N 505.175 4.579 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3cccc(-c4nc[nH]n4)c3)c(=O)cc1[C@H](NC(C)=O)CC2 1772492646 VIPWAIAALUSFOK-XNMGPUDCSA-N 658.781 4.820 0 50 KJAA Cc1ccccc1-c1ccc(Cl)c(C(=O)N2CCC(C(=O)Nc3cccc(-c4nn[nH]n4)c3)CC2)c1 2325871693 VMKQGQPWXCBSQU-UHFFFAOYSA-N 500.990 4.986 0 50 KJAA COC(=O)C1=C(C)N=c2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1 2059811 DDUAOQKIQXNVSN-JQTKYWOZSA-N 546.652 4.569 0 50 KJAA COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4cc(C)ccc4C)c(=O)n3n2)cc1 2508953 SESZNSXPUADFBA-XYGWBWBKSA-N 505.603 4.844 0 50 KJAA Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@@H]3CCS(=O)(=O)C3)CC[C@H](C)C4)c(C)c2cc1C 16293627 KJLWNWUGVFVTDI-SUMWQHHRSA-N 514.669 4.714 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cccc(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2 253414596 XXRYVLZDQMCCNS-ZCYQVOJMSA-N 606.745 4.739 0 50 KJAA biogenic CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Br 1074770 FNYMXUPRAXYYII-CQSZACIVSA-N 503.422 4.535 0 50 KJAA O=C(c1c(O)cc(O)cc1O)[C@@H](c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1 72320534 KLKLIUIRQAMTAJ-SANMLTNESA-N 542.496 4.531 0 50 KJAA biogenic,in-vitro CCOc1ccc2nc(NC(=O)C(=O)[C@@H](C(=O)c3ccccc3F)[C@H]3OC(=O)c4ccccc43)sc2c1 100721624 ZELWNOUFNSTJBZ-QPPBQGQZSA-N 518.522 4.753 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1 101131137 YKPIECSQOQOSJQ-KEBLUXQBSA-N 564.642 4.790 0 50 KJAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3cnc(C)nc3-c3ccccc3)CC[C@@H]1OCc1cccc(c1)O2 952864250 JLJQGDUKBOEOEK-ACHIHNKUSA-N 635.721 4.693 0 50 KJAA O=C(c1ccccc1-n1cc(Cn2cnc(-c3ccccc3)c2)nn1)N1CC[C@H]([S@@](=O)c2ccc(Br)cc2)C1 2325836654 RIFKYYHIKZSIBK-ZHQHWHAXSA-N 601.530 4.964 0 50 KJAA Cc1cc(C(F)(F)F)n2nc(C(=O)N3CC(=O)N[C@H](CC(C)C)c4nc(co4)C(=O)N[C@@H](C)c4nc(c(C)o4)C(=O)N[C@@H](c4ccccc4)C3)cc2n1 2356136565 ZOSZZYJRWRUQKD-BPUDTRNYSA-N 735.724 4.662 0 50 KJAA O=S(=O)(Nc1ccccc1)c1cccc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 2468945 DWXXUBWWFOORDN-UHFFFAOYSA-N 563.078 4.774 0 50 KJAA O=C(N/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccccc1 8691494 VJLMDMLJXXPTIO-XHPQRKPJSA-N 512.997 4.822 0 50 KJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1)OCc1ccccc1 100814738 XEVAUGFHRFFZGH-KYJUHHDHSA-N 552.627 4.701 0 50 KJAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)c(OC)c1OC 106031068 SGKCRGMDEXDLNN-UHFFFAOYSA-N 569.580 4.850 0 50 KJAA CO[C@H]1C[C@@H](O[C@@H]2C/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O[C@H]5C[C@@H](C/C=C\2C)O[C@]2(C=C[C@H](C)[C@H](C(C)C)O2)C5)[C@]34O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](NC(C)=O)[C@H](C)O1 252498780 RKWCFUJZVDFNJI-QIOMISKGSA-N 886.089 4.885 0 50 KJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 647340 YYAULJXDDKSICJ-HIFRSBDPSA-N 531.402 4.990 0 50 KJAA COc1ccccc1-c1ccc(C(=O)NCc2nc3ccccc3s2)c(N2CCC(N3CCC[C@H](CO)C3)CC2)n1 101269033 WVFNMLQFRPOOKW-QFIPXVFZSA-N 571.747 4.970 0 50 KJAA O=C(CCN1CCOCC1)N1N=C(c2cccc(Br)c2)C[C@H]1c1ccc(Br)cc1 170619438 ROSLMIKYTPNZEP-NRFANRHFSA-N 521.253 4.612 0 50 KJAA CCOC(=O)[C@@]1(Br)[C@H](c2ccccc2)[C@@](Br)(C(=O)OCC)[C@@](C)(Br)N[C@]1(C)Br 245254850 CPKBQOWOKDFJPW-AUEKSGIPSA-N 649.012 4.989 0 50 KJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC(=O)[C@]12C)[C@]1(C)CC[C@@H](OC(C)=O)C[C@@H]1C[C@H]3OC(C)=O 257356206 GVIZCQOBODPSLY-MTAUHKDQSA-N 504.664 4.887 0 50 KJAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@H](C)n3cnc4ccccc4c3=O)CC1)C(=O)NC2 1772713412 HPYBZYAIKGJDHT-SANMLTNESA-N 747.805 4.646 0 50 KJAA Cn1c(C(=O)OCC(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cc2c(=O)n3ccccc3nc21 1875254648 PDRJHGFTEZOEKQ-UHFFFAOYSA-N 563.433 4.895 0 50 KJAA COc1ccc(C)cc1[C@@]1(C)NC(=O)N(CC(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1=O 1875346654 KMSUQYGFBYAHAM-HHHXNRCGSA-N 526.420 4.983 0 50 KJAA Cc1cc(C)n(-c2ccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)cc2F)n1 2325870712 LSMDNGKIHDPGHV-UHFFFAOYSA-N 515.748 4.692 0 50 KJAA COc1ccc(OC)c(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 628931 BVYKOLPUHLZOPS-UHFFFAOYSA-N 555.436 4.862 0 50 KJAA Cc1ccc(C)c(CN2C(=O)c3ccccc3[S@@](=O)c3ccc(C(=O)NCCCN4CCCC4)cc32)c1 15944164 YVCBQFNYFVOGSO-QNGWXLTQSA-N 515.679 4.846 0 50 KJAA CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1 96284601 DCUDDCGUKZLQLN-MCOVPRHSSA-N 546.712 4.862 0 50 KJAA COc1ccc(C(=O)OC2C[C@@H]3CC[C@@H](C2)N3CCN2[C@H]3CC[C@@H]2C[C@@H](OC(=O)c2ccc(OC)c(OC)c2)C3)cc1OC 253487448 KOCZJZLYLZKBJT-SVNGMSFNSA-N 608.732 4.726 0 50 KJAA CC(C)(C)c1ccc(C(=O)OCCn2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccccc3)c2=N)cc1 334158313 GAZOSLKHYWEPAZ-UHFFFAOYSA-N 528.634 4.936 0 50 KJAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCc2cnccn2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775977936 KSBLJZBUJARXIY-SVBPBHIXSA-N 702.907 4.682 0 50 KJAA COc1ccc2cc1OCCN(C(=O)c1cc(F)ccc1F)CCCNC(=O)[C@H]1CN(C(=O)c3cc4ccccc4o3)C[C@H]21 1875240182 KVYXBMWHPLCKEW-RPBOFIJWSA-N 603.622 4.617 0 50 KJAA CCOCCOCC(=O)N(Cc1ccnc(OC2CCOCC2)c1)[C@@H](C(=O)NC)c1ccc(-c2ccc(C)cc2)s1 2325839297 OTMUTZVPEAUSIX-SSEXGKCCSA-N 581.735 4.545 0 50 KJAA COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc(OC)c1 633523 UVAFYSUOXVQTEV-UHFFFAOYSA-N 526.412 4.896 0 50 KJAA Cc1c(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 1178126 CGBVYYOLIKGDLJ-GDLZYMKVSA-N 573.653 4.717 0 50 KJAA CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2 3990418 GWNOTCOIYUNTQP-FQLXRVMXSA-N 577.722 4.580 0 50 KJAA biogenic,investigational CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1 101134741 KEMRZRCRVZRAFL-KWTBFXGESA-N 518.610 4.504 0 50 KJAA CCOC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c(C(=O)OCC)c1C 150389705 YZVMJIXVDSCFCD-UHFFFAOYSA-N 640.281 4.801 0 50 KJAA CC(C)CC(=O)N1CCCN(Cc2ccncc2)CCCCNC(=O)[C@@H]2C[C@H]1CN2C(=O)c1cc2c(-c3ccccc3)nn(C)c2s1 1704326596 ITEVVCJDSMATIG-JDXGNMNLSA-N 655.869 4.957 0 50 KJAA COc1ccc2c(c1)[C@@H](NC(=O)c1cc3cc(c1)-n1ccnc1-c1ccc(OC)c(c1)OCC(=O)NC3)CC(C)(C)O2 1857725707 JBWFSEHITXJLDF-VWLOTQADSA-N 568.630 4.597 0 50 KJAA O=S(=O)(Nc1ccc2[nH]c(-c3ccncc3)nc2c1)c1c(Br)cc2nc(O)oc2c1Cl 2325870919 URMGAYVHZFKNFW-UHFFFAOYSA-N 520.752 4.688 0 50 KJAA C[C@@H]1CCCN2C(=O)c3cc(ccc3Cl)S(=O)(=O)N(c3ccc(Cl)cc3)CC=CCC3(CCNCC3)C(=O)NC[C@H]12 2325894093 XJRMWYMGNYOJNF-JIPXPUAJSA-N 619.615 4.875 0 50 KJAA CCOc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 682006 NDOLJEXKXHQUHB-UHFFFAOYSA-N 503.418 4.990 0 50 KJAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)c2ccc(C)cc2)cc1OC 2060857 NWLBDUNPBKIIBR-UHFFFAOYSA-N 535.087 4.769 0 50 KJAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 4523196 WRFWNCVDEVBPJK-IIHCQYLKSA-N 537.620 4.694 0 50 KJAA O=C(Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NS(=O)(=O)Oc1cc(Cl)ccc1Cl 8869359 CHDORRFICGCAJV-UHFFFAOYSA-N 507.277 4.915 0 50 KJAA COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 14968860 QYVXKZXKKGXRRC-DEOSSOPVSA-N 527.614 4.604 0 50 KJAA COc1ccc(NC(=O)CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CC(C)(C)OC4)cc1 53307194 KNXLXVDXEKFQRD-UHFFFAOYSA-N 551.694 4.667 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3ccccc3-c3nnn(C)n3)c(=O)cc1[C@@H](NC(C)=O)CC2 263584808 AZBTZNHTQARSIA-XCZPVHLTSA-N 655.756 4.519 0 50 KJAA biogenic C[C@@H](Sc1ccnc2cc(Cl)ccc12)C(=O)N[C@@H]1CCN(c2cc(Br)cc(C(=O)O)c2)C1=O 1875350945 GECJUOPMOKDSIK-KZULUSFZSA-N 548.846 4.751 0 50 KJAA O=C(N[C@@H](Cc1cccc(C(F)(F)F)c1F)C(=O)O)c1c[nH]cc1-c1cc(Br)c2c(c1)OCCO2 1875351370 TZORNBUPEXROKM-KRWDZBQOSA-N 557.294 4.799 0 50 KJAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4OC)nc4ccccc34)cc2)ncn1 2785409 LKWKCWABRLZANM-UHFFFAOYSA-N 541.589 4.762 0 50 KJAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1 150622007 ZAEVQJBCNQVGRT-DTDQMKFYSA-N 634.714 4.585 0 50 KJAA COc1cccc(N2CCN(C(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c1 150652980 YXMUCHOMJFLSDQ-SMCANUKXSA-N 690.863 4.754 0 50 KJAA biogenic C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C 253670974 DJZCTUVALDDONK-MPVOHERBSA-N 866.099 4.984 0 50 KJAA in-vivo Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N1C[C@H](C)N(Cc2cn(C[C@@H](O)c3ccc(C(C)(C)C)cc3)nn2)[C@H](C)C1 2325830350 GSFXXPAYFOYNJF-MEYXWREJSA-N 601.771 4.915 0 50 KJAA COc1cc(C(=O)Oc2ccc3oc(-c4cc(OC)c(OC)c(OC)c4)cc(=O)c3c2)cc(OC)c1OC 1892613 PDIXUTNEWPJMFN-UHFFFAOYSA-N 522.506 4.731 0 50 KJAA CCOc1cccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1OC 8590058 BFKJLIYGWNNJRG-UHFFFAOYSA-N 538.648 4.870 0 50 KJAA COc1cc2c(cc1OC)CN(C(=O)[C@H](CCSC)Nc1ccc3c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)CC2 150653532 QNJNPPSCKIKETO-YTMVLYRLSA-N 691.847 4.999 0 50 KJAA biogenic CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 245311299 MSCMGAYIEHZOGR-UBFVSLLYSA-N 508.958 4.894 0 50 KJAA Cc1c(Br)cccc1-n1cc(CNC(=O)C2CCN(C(=O)[C@@H](C)Oc3ccc(Br)cc3F)CC2)nn1 2325836656 RIPUGRZFCBAXDC-MRXNPFEDSA-N 623.321 4.562 0 50 KJAA O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccccc1NC(=O)C[C@H]1Sc2ccccc2NC1=O 1744422 VZGAGAVLYZDSNF-FGZHOGPDSA-N 518.620 4.570 0 50 KJAA CN(C)c1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 8857510 QLOHRUYOJYRBKN-UHFFFAOYSA-N 534.055 4.940 0 50 KJAA COc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCCn2ccnc2)cc1 101751142 IZKMVPQFMQPPSK-ULJHMMPZSA-N 549.425 4.892 0 50 KJAA COC(=O)C[C@@H](c1cccc(O)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O 253411355 ONKITAOSKQEMNC-OOOSNSGVSA-N 661.704 4.937 0 50 KJAA biogenic C/C(Cl)=C\CON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 257347406 HDLFOSIMULSIKY-XPULJVPOSA-N 542.457 4.521 0 50 KJAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)CCCNC(=O)c2csc1n2 1775981043 HDHYLPSQGABVGE-CUBQBAPOSA-N 616.813 4.762 0 50 KJAA CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1C 2849436 KSTVMHNTLUJFNA-SFHVURJKSA-N 538.418 4.714 0 50 KJAA Cn1c(SCc2ccccc2Cl)nnc1[C@H](O)[C@H](O)c1nnc(SCc2ccccc2Cl)n1C 2877281 JWGDJJWTHMNQDZ-HDICACEKSA-N 537.498 4.602 0 50 KJAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)C2 11839443 ICGJATPBGJQUAV-OAQYLSRUSA-N 513.619 4.709 0 50 KJAA CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1 49780622 GMASZVAHNYVURN-UHFFFAOYSA-N 624.668 4.775 0 50 KJAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 150439511 JMQYJQKVMQVBRJ-DBXPASCUSA-N 666.537 4.991 0 50 KJAA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccc(-c2ccccc2)cc1 239247981 XUNCLLAZQVCLKF-OXXFDUNKSA-N 503.554 4.951 0 50 KJAA CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1C[C@H](C)CC2 250475624 PQIBBLOREVCMCB-XZKAFTKBSA-N 504.608 4.613 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc4nc[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585539 JVKROAWDXKQJKW-QHCPKHFHSA-N 585.661 4.570 0 50 KJAA biogenic COc1ccc(-c2c(O)c3ccc4c(c3oc2=O)[C@H](c2cc3cccc5c3n(c2=O)CCC5)CC(=O)O4)cc1 1857526277 PYOAXUADOKSNQC-NRFANRHFSA-N 521.525 4.876 0 50 KJAA CCc1sc(-c2nnc(COC(=O)c3cnc4c(cnn4Cc4ccc(OC)cc4OC)c3)o2)cc1C 1875352188 WTIZJJJKAGGFSB-UHFFFAOYSA-N 519.583 4.836 0 50 KJAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cccc(C)n3)cnc2n1CCCc1ccccc1 14742550 FTOJDIGCDSYAQV-JOCHJYFZSA-N 527.625 4.746 0 50 KJAA CC[C@@H](C)C(=O)N1c2ccc(C)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C 150449413 LXTVTBVZFQPUAY-OAHLLOKOSA-N 647.793 4.958 0 50 KJAA Cc1cc([C@H](C)n2cc(CN3CCN(C(=O)c4c(Br)c5ccccc5n4C)CC3=O)nn2)ccc1Br 2325846835 RLWHVDOFAZJTJB-KRWDZBQOSA-N 614.342 4.697 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1cc(Br)c(OC)cc1OC 150363468 XSDFIUVSJLOPJL-AURKMBPUSA-N 653.507 4.536 0 50 KJAA COc1cccc(CNC(=O)CN2C(=O)[C@]3(Nc4ccccc4-c4nc(-c5cccc(F)c5)nn43)c3ccccc32)c1 225402457 PIGQNFTYKOMOJW-YTTGMZPUSA-N 560.589 4.549 0 50 KJAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21 239310139 IFOCJWWLDDANEK-VRDBFHDASA-N 524.576 4.966 0 50 KJAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H](CCSC)c2nnc3ccccn23)cc1 824896262 NWHPVMGIEYHOOB-FQEVSTJZSA-N 518.595 4.566 0 50 KJAA biogenic COc1ccc(-c2cc(C(=O)N(Cc3cc(OC)c(OC)c(OC)c3)c3ccccn3)no2)cc1OC 1775975954 MSPRJHXCBDIFHT-UHFFFAOYSA-N 505.527 4.627 0 50 KJAA Cc1ccc(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)N1CCC[C@]1(C)Cc1ccc(Cl)s1 1875354532 HOVVAKXAJQZZOB-JOCHJYFZSA-N 517.138 4.670 0 50 KJAA O=C1CN(C(=O)c2ccc3[nH]ccc3c2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@@H]2N1 2100533884 KASPHNOJYDQLLC-RLFBPYFZSA-N 562.670 4.607 0 50 KJAA Nc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1CC(=O)Nc1ccc(Cl)c(Cl)c1 937017 DJTVYIICHRZDFJ-UHFFFAOYSA-N 520.229 4.843 0 50 KJAA Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CCCCC3)nc3ccc(I)cc3c2=O)c1 2386434 HJUHXZOCTWHBIV-INIZCTEOSA-N 533.435 4.792 0 50 KJAA Cc1ccsc1C(=O)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 23158982 RPFIXFMAYWGBFZ-AREMUKBSSA-N 504.700 4.701 0 50 KJAA COC(=O)CC[C@H]1CN(Cc2ccc(OC)cc2OC)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 102312061 KEYQLHXPHXDSIW-HFZDXXHNSA-N 549.634 4.689 0 50 KJAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccccc1OC 103603432 YOAFDXYYRPEEGK-XXMKCSCWSA-N 579.472 4.829 0 50 KJAA O=C(Nc1ccc(Cl)cc1)Nc1nnc2n1C(=O)C([C@@]1(C3=NC(=O)c4nnc(NC(=O)Nc5ccc(Cl)cc5)n43)Cc3ccccc3C1=O)=N2 150652496 VYTWNJRHSNHLDD-HKBQPEDESA-N 709.470 4.717 0 50 KJAA Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C(=O)Nc4ccc(-c5ccc(Br)cc5)c(C)c4)CC3)cccc2c1 2325838315 LLEGZWBWPPCWQH-UHFFFAOYSA-N 607.530 4.753 0 50 KJAA O=C(N[C@H](c1ccccc1)[C@H]1C[C@H]1c1cccc(Br)c1)C(=O)N1CCN(C(=O)c2cccc(OC(F)F)c2)CC1 2325843405 DSIZALUFDYSNAD-KKUQBAQOSA-N 612.471 4.996 0 50 KJAA Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)oc2ccc(Cl)cc12 16391763 BFKLEQDAKCRUKM-SWLSCSKDSA-N 521.060 4.750 0 50 KJAA CC(=O)N[C@@H](NC(=S)Nc1cc(C)c(Br)cc1Br)C(Cl)(Cl)Cl 97950637 HAJGPHUIXLIZFM-JTQLQIEISA-N 512.482 4.639 0 50 KJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1C 100724980 OCXLUYFLFAFMTH-ITYLOYPMSA-N 547.640 4.676 0 50 KJAA COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OCc1ccccc1 150609193 IAOWYHIXMTUURZ-YIDORKBYSA-N 656.757 4.956 0 50 KJAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccc(CN4CCCC4)o3)C[C@H]1NC(=O)CC2 1616092757 XQWBYRMYHMODGB-SXOMAYOGSA-N 559.663 4.539 0 50 KJAA Cc1c(CCC(=O)N[C@H](CCc2ccc(F)c(F)c2)c2ccc(F)c(F)c2)c(O)nc2[nH]nc(O)c12 2325878006 BMZCYGDTZVVUAK-HXUWFJFHSA-N 502.468 4.657 0 50 KJAA O=C(c1ccco1)N1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@H]42)CC1 35939831 MJYQLXNYBJYXHV-HHHXNRCGSA-N 514.670 4.960 0 50 KJAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1I 59627318 TWJDIBPNNLGSLR-UHFFFAOYSA-N 572.446 4.518 0 50 KJAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2N(C(=O)CC(C)C)C1(C)C 150393080 LMFIQDCVQZNPJH-UHFFFAOYSA-N 663.792 4.658 0 50 KJAA COc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3cn(-c4ccccc4)nc3-c3cccs3)C2)c1OC 225516594 URRZKMZNGSSYHA-NRFANRHFSA-N 508.625 4.729 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4[nH]ccc4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586332 SRUAHQCIBDWUBM-GKVSMKOHSA-N 570.646 4.783 0 50 KJAA biogenic COCc1nc([C@@H](NC(=O)C[C@H](c2ccc(OC)cc2)c2ccc3cccnc3c2O)c2ccc(OC)cc2)n[nH]1 1776111802 QUKNPXMHWAQRJF-IRPSRAIASA-N 553.619 4.650 0 50 KJAA O=C(c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1C[C@H](O)C[C@H]1c1ccc(Br)cc1 2325845385 GDQRKAJQRKSCIH-NOZRDPDXSA-N 622.944 4.701 0 50 KJAA Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)N2CCC(Cc3cc(F)cc(F)c3)CC2)c1O 2325852635 NDNHNDHJLAPKAZ-UHFFFAOYSA-N 504.533 4.870 0 50 KJAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3N2)c1 1056980 IZGLRYGUYUDGHX-TZIWHRDSSA-N 526.519 4.602 0 50 KJAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1 100919931 KMEHOZWJMQOLFF-FQEVSTJZSA-N 550.030 4.742 0 50 KJAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3ccc4ccn(C)c4c3)c(=O)cc1[C@H](NC(C)=O)CC2 252538115 MSHONPOEKOJILE-AVRWGWEMSA-N 584.673 4.794 0 50 KJAA C/C=C\[C@@H]1O[C@](O)([C@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)C(OC)=CC(C)=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@H](O[C@@H]2C[C@H](O)[C@H](OC(N)=O)[C@H](C)O2)[C@@H]1C 306146085 AQXXGIBOZQZSAT-SKMJBKNHSA-N 852.072 4.594 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(C)s3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615702672 BZKDACAHNXDTGG-IZLXSDGUSA-N 635.783 4.585 0 50 KJAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(CSC)o3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616092785 HSYAGQWXXXUOMN-IZLXSDGUSA-N 623.772 4.712 0 50 KJAA COC(=O)C1(n2cc(-c3cc(F)c(N)c(F)c3)nn2)CCN(C(=O)[C@H](c2ccccc2)c2ccc(Br)cc2)CC1 2325836479 NSUCUOYRZZLHGP-RUZDIDTESA-N 610.459 4.891 0 50 KJAA C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CC[C@H](C4CC4)[C@@H]3Cn3cc(-c4cc(Cl)cc(Cl)c4)nn3)c2)C[C@@H](C)O1 2325837865 ZBSBIMFRDXYXFD-PPGSSFKCSA-N 618.587 4.991 0 50 KJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)C2 14997499 TVOSLQKVHPDWLP-HSZRJFAPSA-N 502.636 4.821 0 50 KJAA O=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1 150440113 CXRQGUKYOXPLBJ-SSCOELGTSA-N 682.689 4.512 0 50 KJAA Cc1ccc(-c2cc(-c3nnc(S[C@H](C)C(=O)Nc4ccc(Br)c(C)c4)n3N)n[nH]2)cc1 1875352009 PWRRKKVZOPGMNP-CQSZACIVSA-N 512.437 4.548 0 50 KJAA COC(=O)[C@@H](C)NC(=O)[C@@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1 2325826754 LSDFYBFPXPFWSZ-AJTFRIOCSA-N 511.707 4.553 0 50 KJAA Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CCC(Cc2cn([C@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)CC1 2325847630 MMBAWZZZMJLEMF-VWLOTQADSA-N 624.490 4.886 0 50 KJAA O=C(OCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1cc(CCc2ccccc2)ccc1O 2325853099 DDQCVMOUDFYHPI-RUZDIDTESA-N 501.579 4.859 0 50 KJAA