smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1ccc(C(=O)OC)o1 254874751 QDFLNOMJYILQIO-UHFFFAOYSA-N 510.467 1.662 50 10 KDGE Nc1nonc1-c1nc2ccccc2n1CC(=O)NN=Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1 263628794 FLBAMXHRDQIPDX-UHFFFAOYSA-N 576.574 1.400 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(S[C@H](C)C(=O)NNC(=O)C(C)C)n[nH]1 1084066254 KEQKWBAVKGEHJY-QGZVFWFLSA-N 540.654 1.865 50 10 KDGE CC(C)(C)OC(=O)NOCCOCCOCCOCCOCCOCCOCCOCCBr 1857791887 UGNDUVCNGCTJLO-UHFFFAOYSA-N 548.468 1.954 50 10 KDGE COc1ccccc1C=NNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084347816 KPRUEKGSWMKJGZ-QHCPKHFHSA-N 542.639 1.909 50 10 KDGE N[C@H](CC/C(O)=N/[C@H](CS[C@@H]1CCO[P@](=O)(N(CCCl)CCCl)N1)/C(O)=N/CC(=O)O)C(=O)O 263621850 CXEDBYAXQXFDHD-BSBOSGFRSA-N 566.401 1.502 50 10 KDGE world Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NNC(=O)C(C)C)n[nH]1 1084042866 DPRGANBZTZKLGK-UHFFFAOYSA-N 526.627 1.477 50 10 KDGE CC(C)(C)OC(=O)NNc1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)O)cn1 2049382278 XZDLHYUGPKHJBH-UHFFFAOYSA-N 500.549 1.204 50 10 KDGE CC=C1NC(=O)[C@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O 2059975127 OHRURASPPZQGQM-FCFXWQLHSA-N 540.708 1.430 50 10 KDGE CCOc1cc(/C=N/NC(=O)Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)ccc1O 606629604 CNJRQKPIKVNNQH-MZJWZYIUSA-N 505.535 1.300 50 10 KDGE [N-]=[N+]=Nc1ccc(C(=O)NCCSSCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)cc1 2079467622 CAOQCHJJPSCCFO-GFCCVEGCSA-N 503.540 1.603 50 10 KDGE COc1cc(/C=N/Nc2nc(SCC(=O)NNC(=O)c3ccc(F)cc3)n[nH]2)cc(OC)c1OC 20924082 KIMIQDSZQTVOEP-AUEPDCJTSA-N 503.516 1.969 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(OC)cc1 33652511 KJBAUIHVYNBRSK-PRWBYUBPSA-N 518.551 1.118 50 10 KDGE CCOC(=O)COc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1OC 1084010510 KXGFKIAFHVMKLH-UHFFFAOYSA-N 505.309 1.024 50 10 KDGE COc1ccc(N([C@@H](C)C(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1 1084450907 UMLLIFWOPKZMDP-INIZCTEOSA-N 505.553 1.745 50 10 KDGE COc1ccc(CCNC(=O)CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1OC 1084243964 NPBBILAZSSTHRN-JOCHJYFZSA-N 526.590 1.577 50 10 KDGE CCN1CCN(Cc2c(C(=O)NN=C(C)c3ccc(Cl)c(Cl)c3)nnn2-c2nonc2N)CC1 2297709501 PFQQECDHBWRMOM-UHFFFAOYSA-N 507.386 1.831 50 10 KDGE O=C(CCCCC(=O)NNC(=O)CCC(=O)Nc1ccccc1)NNC(=O)CCC(=O)Nc1ccccc1 100044268 MPYGDAFIJNWXBV-UHFFFAOYSA-N 524.578 1.679 50 10 KDGE C/C(=N\NC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 2059028666 XAQXJVRRAJGYRQ-LFVJCYFKSA-N 549.656 1.541 50 10 KDGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@@H]2C1 2279911920 DDJKIRIKIVYFKB-XIEZEKGWSA-N 505.362 1.204 50 10 KDGE CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cc2B(O)O)CCN1C(=O)OC(C)(C)C 2217194605 BHQNCQOCLANVSX-UHFFFAOYSA-N 501.187 1.733 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc(C(=O)OC)cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(C(=O)OC)cc1 254320600 SMBKNCXNIYPBFF-NRFANRHFSA-N 545.573 1.474 50 10 KDGE N#C/C(=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 102864385 MMHVPXBBWLTFBW-IZBXUMLASA-N 518.599 1.231 50 10 KDGE C[C@@H](C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)n1cnc2sc3c(c2c1=O)CCCC3 1860771616 BLWDJTMSDCXOHN-ZDUSSCGKSA-N 503.606 1.609 50 10 KDGE O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OCCCCCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1 59568445 DSHWWBVLHJTIRB-LVEBTZEWSA-N 541.566 1.138 50 10 KDGE Cc1cc(/C=C/C#N)cc(C)c1N=c1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)c(Nc2ccc(C#N)cc2)n1 575416727 CKOBKNZXABCJRP-LQOYTNNBSA-N 542.552 1.949 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1cccc(C)c1 1080323666 FEMQQMLSXUCORJ-OAQYLSRUSA-N 502.552 1.418 50 10 KDGE CN1C(=O)[C@@]23C[C@]4(N5C[C@@H](C[C@]67SS[C@@](CO)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3 1082553737 FWZWHSMRRSSEFC-XHHNQGLFSA-N 712.901 1.822 50 10 KDGE CO[C@H]1[C@@H](CBr)N(S(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)C[C@H]1OC 2233347838 LEMSAUKGFNSVPE-ZACQAIPSSA-N 503.415 1.748 50 10 KDGE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)n2N)cc1 20924120 VGRXCBMVVXYNBV-AUEPDCJTSA-N 502.944 1.431 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 575338823 YPCKPOWJKPVJRQ-VTZDEGQISA-N 561.971 1.248 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc(OC)cc1 1080323749 YVUIWQPAICGMNV-FQEVSTJZSA-N 506.515 1.249 50 10 KDGE NC(=S)NNC(=O)c1cc(I)cc(I)c1I 700865246 UHIQJVJUEKCWDO-UHFFFAOYSA-N 572.935 1.978 50 10 KDGE O=C(COc1nsnc1N1CCOCC1)NNC=C1C=C(I)C(=O)C(I)=C1 161643842 KURIJOAJKXOZPB-UHFFFAOYSA-N 615.191 1.479 50 10 KDGE C[C@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)O 503943143 NVIFNUDEDQJOMS-LPPMEXBUSA-N 570.636 1.364 50 10 KDGE biogenic COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)cc1C 1081103581 JMBSHYOSBGZWBN-OAQYLSRUSA-N 504.543 1.857 50 10 KDGE O=C(CCN(CCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1)N1CCCCC1)N/N=C/c1ccc([N+](=O)[O-])o1 1615874465 NCCVCJVSUKYHQG-HOFJZWJUSA-N 518.487 1.773 50 10 KDGE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3cc(OC)ccc3Br)[C@@H](O)[C@H](OC(=O)NCCCl)C2)C(N)=O)cc1 1616173167 ISJPVGJDOGBRGU-CJRSTVEYSA-N 667.941 1.802 50 10 KDGE CCC(=O)NNC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253579663 ZXDWWSRWGQGGPQ-YDZHTSKRSA-N 512.600 1.231 50 10 KDGE CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)cc1 1084306532 BHJQYQPONMUYMK-UHFFFAOYSA-N 551.625 1.893 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@@H]2C1 2279910760 YHCDFLMFROVJPB-JCGIZDLHSA-N 501.399 1.646 50 10 KDGE COc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1I 100318511 YRHMMAMLMYIEAJ-GFCCVEGCSA-N 542.355 1.577 50 10 KDGE CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\NNC(=O)C(=O)NN/C=C1/C(=O)N(c2ccc(C)cc2)N=C1C 104023671 PKADUWOZBOXTST-VOKWCDJLSA-N 514.546 1.458 50 10 KDGE COc1cc(C=NNC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)ccc1OS(=O)(=O)c1ccccc1 254406247 UMOPIKPTDKBUJH-UHFFFAOYSA-N 581.615 1.759 50 10 KDGE CCOC(=O)c1ccc(OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc2ccc(C(=O)OCC)cc2)cc1 100141154 PGKIQCLCNHMHEC-UHFFFAOYSA-N 586.598 1.353 50 10 KDGE Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4F)CC3)n2n1 15935232 XFJLGQHILGXLKH-UHFFFAOYSA-N 519.585 1.887 50 10 KDGE N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 1775955744 FIPOTZSBKXJQSX-GFUJKPJOSA-O 949.083 1.487 50 10 KDGE C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)Cl)[C@@H]12 575448269 MSWKJHPZUAQCMP-RVTKIZBBSA-N 500.928 1.357 50 10 KDGE CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCCCCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 27473672 ARKQXVXODZTGBM-FYTJFPQHSA-N 505.568 1.521 50 10 KDGE COc1cccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1OC 1084266640 ABWNBTKRFASTBR-QHCPKHFHSA-N 572.665 1.918 50 10 KDGE BrCCOCCOCCOCCOCCOCCOCCOCCOCCBr 1848350508 VXIMGQPLVMTYBG-UHFFFAOYSA-N 540.286 1.909 50 10 KDGE N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 110556603 FFFOWYVFCQHLKP-JDCXBEBJSA-N 581.676 1.770 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 306122754 YPCKPOWJKPVJRQ-FXUJMYPFSA-N 561.971 1.248 50 10 KDGE N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCS(=O)(=O)C1 2314475898 FFFOWYVFCQHLKP-QHCPKHFHSA-N 581.676 1.770 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(F)c1)C=2C(=O)Nc1ccc(C)c(C)c1 1080323702 MMOBDAORWZUQCQ-OAQYLSRUSA-N 504.543 1.857 50 10 KDGE O=S1(=O)C[C@H](NC(=S)Nc2cccc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)c2)[C@@H](Cl)C1 227140061 HZNGAANDNWAQGU-XDQVBPFNSA-N 531.534 1.068 50 10 KDGE CCCN(CCC)Cc1c(C(=O)NN=Cc2ccc(OC)c(OC)c2OC)nnn1-c1nonc1N 254617650 SBQUPYRLOJVGQJ-UHFFFAOYSA-N 501.548 1.644 50 10 KDGE O=S(=O)(NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1)c1ccc(Cl)c(B(O)O)c1 2282413315 CEJHZSVXOWSRFS-UHFFFAOYSA-N 500.813 1.770 50 10 KDGE CCN(CC)c1c(C=NNc2nc(SCC(=O)NNC(=O)COC)n[nH]2)c(C)nn1-c1ccccc1 1084575231 OZOXUXIOEQATRA-UHFFFAOYSA-N 514.616 1.477 50 10 KDGE Cc1cc(B(O)O)ccc1S(=O)(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2267392897 PVMVFRDSVRESBU-UHFFFAOYSA-N 510.377 1.814 50 10 KDGE C[C@H]1O[C@H](n2c(N=[N+]=[N-])nc3c(N)ncnc32)[C@H](OOP(=O)(O)O)[C@@H]1Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 139906902 RJGMYABIKPHMAI-GFMVAGBASA-N 599.326 1.849 50 10 KDGE O=S(=O)(NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1)c1ccc(B(O)O)cc1Cl 2282367806 HWEFBCXSGPADFS-UHFFFAOYSA-N 500.813 1.770 50 10 KDGE CCOC(=O)C/C(C)=N/NC(=O)CSc1nnc(SCC(=O)N/N=C(\C)CC(=O)OCC)s1 1083937729 DCRZUSUTDPXEGV-AYKLPDECSA-N 518.643 1.613 50 10 KDGE Cc1sc2ncn(CC(=O)NNC(=O)CN3C(=O)c4ccccc4C3=O)c(=O)c2c1-c1ccccc1 1860769714 FKYATTMPNPSGOZ-UHFFFAOYSA-N 501.524 1.877 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(CBr)(OC)OC)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 206498894 JIMPRCTWUQVCIT-BJRCHLRVSA-N 652.491 1.824 50 10 KDGE COc1cc(C(=O)NN=CC=NNC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])c([N+](=O)[O-])c(OC)c1OC 254761280 NFOJBIZHZGGLTG-UHFFFAOYSA-N 564.464 1.686 50 10 KDGE CCn1nc(C(=O)NNS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c2ccccc2c1=O 3452653 ODWDYEMIVBAZJJ-MDZDMXLPSA-N 502.505 1.155 50 10 KDGE CN1CCN(c2ccc(N3C[C@H](C(=O)N4CCC[C@@H](C(=O)NNc5ccccn5)C4)CC3=O)cc2)CC1 1872960370 CMUBDSAZLCHJOS-NHCUHLMSSA-N 505.623 1.568 50 10 KDGE N[C@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@H](C(=O)O)c1ccccc1)C(=O)O 299806579 OJLHWPALWODJPQ-GIWBLDEGSA-N 787.484 1.704 50 10 KDGE CCCN1C(=O)c2ccc(C(=O)NNC(=O)[C@H](C#N)C(=O)c3ccc4c(c3)C(=O)N(CCC)C4=O)cc2C1=O 105056423 IELPYRNVCGRDJV-HXUWFJFHSA-N 529.509 1.482 50 10 KDGE CS(=O)(=O)N(CC(=O)NN=Cc1ccc(C=NNC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1 254414329 HKJGTZMEYNMEPG-UHFFFAOYSA-N 584.680 1.519 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CBr)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 1085210851 KQRWYZDETCDVGB-SJWCFGDXSA-N 606.422 1.404 50 10 KDGE NCCSSCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O 1857791818 UQHPKCUYIAIDED-UHFFFAOYSA-N 709.918 1.000 50 10 KDGE CN1C(=O)/C(=N\NC(=O)c2cc(C(=O)N/N=C3/C(=O)N(C)c4ccccc43)cc([N+](=O)[O-])c2)c2ccccc21 102140309 YVABQYHEHAMRDY-KKTFQPMKSA-N 525.481 1.816 50 10 KDGE C[C@H](NC(=O)CO[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@H]21)C(=O)NNC(=O)c1cc2ccccc2cc1O 504736128 WLNBWJXVACNHHZ-GPMGJFKQSA-N 573.599 1.224 50 10 KDGE O=S(=O)(O)C1=C[CH-][C-](P(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)C=C1 575416626 DSVZGMMTIBOZKB-UHFFFAOYSA-N 502.484 1.690 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CBr)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 77284856 KQRWYZDETCDVGB-TZSSRYMLSA-N 606.422 1.404 50 10 KDGE in-vitro COc1cc(C(=O)NNC(=O)CCCC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 100049218 INXZLRFJQBSOHP-UHFFFAOYSA-N 548.549 1.131 50 10 KDGE O=C(NOCCCNS(=O)(=O)c1ccc(B(O)O)cc1F)OCC1c2ccccc2-c2ccccc21 2267627251 VYDNIPQIJNCBFJ-UHFFFAOYSA-N 514.340 1.644 50 10 KDGE O=C(CNC(=O)c1ccncc1)N/N=C/c1cc(I)cc(I)c1O 102107565 WMSROTQHHNMHIF-IFRROFPPSA-N 550.094 1.877 50 10 KDGE C[C@@H](NC(=O)CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H]1COC(C)(C)O1)C(=O)NNC(=O)c1cc2ccccc2cc1O 1565536500 WLNBWJXVACNHHZ-WOVKMVEJSA-N 573.599 1.224 50 10 KDGE COc1ccc2c(c1)/C(=N\NC(=O)CC(=O)N/N=C1/C(=O)N(C(C)C)c3ccc(OC)cc31)C(=O)N2C(C)C 100870140 QVWJMPFUOGGVMT-AMLXCYGQSA-N 534.573 1.945 50 10 KDGE CC(=O)O[C@H]([C@H](O)C=O)[C@H](OC(C)=O)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C 207100779 PYGIMOKQSQTVMY-ZGFBMJKBSA-N 502.636 1.347 50 10 KDGE CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(C)C 252427741 DOFHFTQXHBNSRL-NZBCIMPOSA-N 775.680 1.358 50 10 KDGE COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)c3cc(OC)ccc3Br)[C@@H](O)[C@H](OC(=O)NCCCl)C2)C(N)=O)cc1 4200831 ISJPVGJDOGBRGU-UEQSERJNSA-N 667.941 1.802 50 10 KDGE CN1C(=O)/C(=N/NC(=O)c2cc(C(=O)N/N=C3/C(=O)N(C)c4ccccc43)cc([N+](=O)[O-])c2)c2ccccc21 102140317 YVABQYHEHAMRDY-GPAWKIAZSA-N 525.481 1.816 50 10 KDGE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)NNC(=O)COC)[nH]2)c(C)nn1-c1ccccc1 253571474 OZOXUXIOEQATRA-FSJBWODESA-N 514.616 1.477 50 10 KDGE COc1cc(OC)c(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)c(OC)c1 254683590 XIQWKWYXVGWTMS-UHFFFAOYSA-N 509.439 1.597 50 10 KDGE N#CSc1ccc(NC(=O)CNC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1868144375 BEOKOZDSQIYEDY-OAQYLSRUSA-N 513.645 1.937 50 10 KDGE CO[C@H]1[C@@H](CBr)N(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)C[C@H]1OC 2358510380 HLCMJNRWKUHUGR-JEWRLFTDSA-N 507.378 1.450 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 306122753 YPCKPOWJKPVJRQ-CEDKXOAUSA-N 561.971 1.248 50 10 KDGE CS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 72130454 RIKWYYNURUQHAI-MZLICYQSSA-N 607.865 1.874 50 10 KDGE in-vitro CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2sccc2B(O)O)CCN(Cc2ccccc2)CC1 2282507858 NFIWMAZZFLAHDH-UHFFFAOYSA-N 509.459 1.266 50 10 KDGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282721012 JRWLDGXSLJIJDS-MRXNPFEDSA-N 529.877 1.481 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CBr)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 575415971 KQRWYZDETCDVGB-MZSBFTEUSA-N 606.422 1.404 50 10 KDGE O=C(N/N=C/c1ccccc1O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 105584791 IEQQVJJIQBUKKA-ALAMRGAJSA-N 528.612 1.606 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1cccc(OC)c1 254754654 OPABPMUAHZSUFS-HXUWFJFHSA-N 506.515 1.249 50 10 KDGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B(O)O)cc1Cl 2282358441 ZEVKANUIUKVUBY-UHFFFAOYSA-N 521.829 1.060 50 10 KDGE CC(=NNC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)NCCO)c1 2297635216 NEQJJZKKXXCIIQ-UHFFFAOYSA-N 523.618 1.369 50 10 KDGE CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)C(C)C 252427740 DOFHFTQXHBNSRL-LOYFPWPYSA-N 775.680 1.358 50 10 KDGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccc3c(c2)OCO3)c(OC)c1OC 254872045 NWHZIRNIDMVNKJ-UHFFFAOYSA-N 508.451 1.418 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C#N)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 252517445 ITRQAFFSHIPVFG-RUZFMTJHSA-N 606.506 1.683 50 10 KDGE CCOC(=O)COc1c(Br)cc(C=NNC(=O)CN2CCOCC2)cc1Br 1084491761 QAERIEDKILUGII-UHFFFAOYSA-N 507.179 1.936 50 10 KDGE CC(=O)NNC(=O)[C@H](C)Sc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1083924075 WXFYPSRYYSTNPQ-HNNXBMFYSA-N 512.600 1.229 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(OC)cc1 109302943 IJRHBJSTEYBPPC-PZDOZLBDSA-N 548.577 1.127 50 10 KDGE COC(=O)c1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1083954466 FEZYRGMJIDMFSW-XMMPIXPASA-N 570.649 1.687 50 10 KDGE O=S(=O)(O)c1ccc([PH](c2ccc(S(=O)(=O)O)cc2)=c2ccc(S(=O)(=O)O)c[cH-]2)cc1 1848435245 XGXBHUTUAXKIFL-UHFFFAOYSA-N 503.492 1.543 50 10 KDGE COC(=O)[C@@H]1O[C@@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 150650532 UUUVKPPGQNGBDP-JYAQXVKISA-N 681.431 1.197 50 10 KDGE CC(=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)NCCO)c1 2297635211 JMJQXNCRLRTMMQ-UHFFFAOYSA-N 522.630 1.974 50 10 KDGE CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O 26577542 MCMMCRYPQBNCPH-LUGTWXOSSA-N 645.804 1.112 50 10 KDGE in-vivo COc1ccccc1OCC(=O)NN=C1C(=O)N(CN2CCOCC2)c2ccc(Br)cc21 254289694 NZNYZHICWZQEQW-UHFFFAOYSA-N 503.353 1.993 50 10 KDGE O=C(NN=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nonc1C(=O)NN=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1084557343 LXOKJQSDNLHRIL-UHFFFAOYSA-N 622.555 1.087 50 10 KDGE COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)n2c(-c3ccccn3)nc3ccccc32)c2ccccc21 254742098 VVKOKACEGNDJGI-UHFFFAOYSA-N 511.498 1.696 50 10 KDGE COc1ccccc1OCC(=O)NNC(=O)C1CCC(C(=O)NNC(=O)COc2ccccc2OC)CC1 100103695 USLDKKRSEJIRPH-UHFFFAOYSA-N 528.562 1.263 50 10 KDGE CCC(=O)Nc1ccc(C(=O)NNC(=O)CCCC(=O)NNC(=O)c2ccc(NC(=O)CC)cc2)cc1 100049306 AIFDNXVPUWWLQB-UHFFFAOYSA-N 510.551 1.776 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](I)[C@@H](C)O1 256440523 KLVKZKZLMNCPHM-FMVQNJBVSA-N 655.438 1.236 50 10 KDGE O=C(NCB(O)O)c1cc(I)cc(I)c1I 702022226 RQVCGTSWYIEUES-UHFFFAOYSA-N 556.672 1.242 50 10 KDGE COc1cc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(OCC#N)c(OC)c2)ccc1OCC#N 1084262641 DPVAQXZHTBPRTK-UHFFFAOYSA-N 532.473 1.419 50 10 KDGE NNC(=O)COCCOc1c(I)cc(I)cc1I 2028849291 PTJAXBLQWWLLPU-UHFFFAOYSA-N 587.921 1.886 50 10 KDGE CCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(=O)N(C)C 254300741 LQEYVFMRWJVOJO-UHFFFAOYSA-N 518.592 1.337 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(OC)c(OC)c1 254521298 IKNCMMKGCXBZIQ-HSZRJFAPSA-N 549.605 1.935 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)c(C)c1 33638147 JMERALVWASOBNL-ZNQKWNQWSA-N 504.543 1.857 50 10 KDGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc3C2)cc1OC 254867369 ICVFGVAIRAHIPS-UHFFFAOYSA-N 503.523 1.572 50 10 KDGE COc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)NN=C/C=C\c2ccc([N+](=O)[O-])o2)c1 254821361 YUPXFESZVZXXCZ-WNRXLXBKSA-N 522.478 1.503 50 10 KDGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)cc1Cn1nc(C)cc1C 254734610 JGOMAJDTIKYRQL-UHFFFAOYSA-N 533.597 1.853 50 10 KDGE CN1CCN(CCC(=O)N/N=C\c2cccc3c(/C=N/NC(=O)CCN4CCN(C)CC4)cccc23)CC1 2086861430 NLKLECUMISTLBF-DWVPNOFWSA-N 520.682 1.015 50 10 KDGE COc1ccc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 1084172846 GZBZSNBHZTZYCA-UHFFFAOYSA-N 512.395 1.431 50 10 KDGE COc1ccc(C(=O)NCC(=O)NN=Cc2ccc(C=NNC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC 254721149 BQVQOJBWZXYBPQ-UHFFFAOYSA-N 604.620 1.481 50 10 KDGE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)N[C@H](CSSc1ccccn1)C(=O)ON1C(=O)CCC1=O 256109357 LSXCUZMTPAIGMX-LDNFRZNASA-N 553.688 1.640 50 10 KDGE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C 2282853401 CHYPGKTYHBNDSJ-UHFFFAOYSA-N 522.524 1.904 50 10 KDGE COc1ccc(C(=O)NCC(=O)NN=Cc2ccccc2C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1OC 254792646 VIMHMWJMAMERRA-UHFFFAOYSA-N 604.620 1.481 50 10 KDGE CO[C@@H]1[C@H](OC)CN(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)[C@H]1CBr 2358510381 HLCMJNRWKUHUGR-RCJHGTSTSA-N 507.378 1.450 50 10 KDGE NC(=O)CCNC(=O)C1=C[C@H](NC(=O)Nc2ccccc2Br)[C@H](OC(=O)NCCCl)[C@H](OC(=O)NCCCl)C1 1616173122 HYQKLHKPAAYGFI-SCTDSRPQSA-N 652.330 1.928 50 10 KDGE COC1=C/C(=c2/o/c(=C/NNC(=O)C[N+](C)(C)C)c([N+](=O)[O-])c2-c2ccc(OC)c(O)c2Br)C=C(Br)C1=O 198726535 BYAANGUWJWARMG-UHFFFAOYSA-O 657.292 1.939 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1Br 2338852652 QMMPEEUZUDHDSC-CVEARBPZSA-N 507.428 1.323 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)c(C)c1 254508189 FUAGSJNFWIFJRX-NRFANRHFSA-N 504.543 1.857 50 10 KDGE Nn1c(SCCCC(=O)NN=Cc2ccc(O)cc2O)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084509041 PPNPSSUTDNSGHJ-UHFFFAOYSA-N 502.469 1.909 50 10 KDGE NC(=O)CNC(=O)C1=C[C@H](NC(=O)Nc2ccccc2Br)[C@H](OC(=O)NCCCl)[C@@H](OC(=O)NCCCl)C1 1616173124 ICCKEUPVNRXWFF-BQFCYCMXSA-N 638.303 1.538 50 10 KDGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)cc1COc1ccc([N+](=O)[O-])c(C)c1 254819222 JQFSJMGWPSUCNF-UHFFFAOYSA-N 605.616 1.548 50 10 KDGE COc1cccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1OC 1084266639 ABWNBTKRFASTBR-HSZRJFAPSA-N 572.665 1.918 50 10 KDGE O=C(CSc1nnc(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)s1)NNC(=O)c1ccc([N+](=O)[O-])cc1 104824661 MVPJMVIRLGNQNI-UHFFFAOYSA-N 592.597 1.461 50 10 KDGE C[C@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)NC(C)(CO)CO)NC1=O 255990006 NJVMKJXFXIAJHE-AQKBXVIJSA-N 925.188 1.234 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 306122755 YPCKPOWJKPVJRQ-RPKLURCBSA-N 561.971 1.248 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(F)c1)C=2C(=O)Nc1ccc(C)c(C)c1 1080323701 MMOBDAORWZUQCQ-NRFANRHFSA-N 504.543 1.857 50 10 KDGE CS(=O)(=O)c1ccc([C@H](O)[C@@H](CF)NC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c2ccc(S(C)(=O)=O)cc2)cc1 1082647663 NTEBOBDBTQMWKF-YSTOQKLRSA-N 585.503 1.477 50 10 KDGE O=C(CCC(=O)ON1C(=O)CCC1=O)NCCOCCOCCOCCOCCCCCCCl 1848437289 GBWFRQMAQBSFOA-UHFFFAOYSA-N 508.996 1.356 50 10 KDGE COc1ccc(C(=O)C=C(O)C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)C(O)=CC(=O)c3ccc(OC)cc3)cc2)cc1 2295945857 ITIFZBQZNOYLSO-UHFFFAOYSA-N 602.556 1.875 50 10 KDGE N#CCOc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084503329 JJWFHKORIGLHRD-VWLOTQADSA-N 567.649 1.803 50 10 KDGE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)NCCSS(C)(=O)=O 72130499 AYKDOVQYTOIIIG-DMUMMCEESA-N 609.837 1.701 50 10 KDGE in-vitro Nc1nonc1-c1nc2ccccc2n1CC(=O)NN/C=C1\C=C(Br)C=C([N+](=O)[O-])C1=O 136950203 APBPIBKEQIMQNM-VQHVLOKHSA-N 501.257 1.195 50 10 KDGE COc1ccc(C(C)=NOCC(=O)NN=C2C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1OC 254304002 SIZJDWZDVUVMEW-UHFFFAOYSA-N 508.579 1.516 50 10 KDGE C[C@H](C(=O)NNC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O)N1C(=O)c2ccccc2C1=O 1860771273 OTYONZGCAQZGIH-CQSZACIVSA-N 501.524 1.957 50 10 KDGE CC(=NNC(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@@H]1CCCO1)c1c(O)cc(C)oc1=O 254853153 CYZHNGUMXPMBBJ-HNNXBMFYSA-N 501.569 1.766 50 10 KDGE CC(C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)CCl 2037763454 QISCXLGJBNRQBB-CHWIKRQMSA-N 661.108 1.212 50 10 KDGE COC(=O)C1=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc([N+](=O)[O-])cc1 33916848 KUSIJPPQLMNZSA-LTXFRBGYSA-N 505.468 1.327 50 10 KDGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3c[nH]c4ccc(Cl)cc4c3=O)c2)CC1 59796491 XKHXHRZOWDEOIB-UHFFFAOYSA-N 531.978 1.109 50 10 KDGE CS(=O)(=O)c1ccc([C@H](O)[C@@H](CF)NC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c2ccc(S(C)(=O)=O)cc2)cc1 1082647662 NTEBOBDBTQMWKF-FUMNGEBKSA-N 585.503 1.477 50 10 KDGE O=S(=O)(O)C1=C[CH-][C](P(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)C=C1 1848354696 GDCCQWWWTSJHDK-UHFFFAOYSA-N 502.484 1.690 50 10 KDGE Cc1ccc(C(=O)NC(=S)NNC(=O)CNC(=O)C2CCCCC2)cc1I 13985481 ZLCSFZDYMNARCB-UHFFFAOYSA-N 502.378 1.932 50 10 KDGE CN(C)CN1C(=O)/C(=N\NC(=O)c2cccc(C(=O)N/N=C3/C(=O)N(CN(C)C)c4ccccc43)c2)c2ccccc21 104919261 ZTBRMSHXILVXFJ-IEPGDLOPSA-N 566.622 1.686 50 10 KDGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2OC)C=3C#N)c(OC)c1 254757722 BUQYOEJTDLQMFU-QHCPKHFHSA-N 502.552 1.896 50 10 KDGE CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)Cc2ccccc2)cc1 1084248815 LOSXQLLNOFUPIP-UHFFFAOYSA-N 537.598 1.850 50 10 KDGE C[C@@H](NC(=O)CO[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@H]21)C(=O)NNC(=O)c1cc2ccccc2cc1O 1565536499 WLNBWJXVACNHHZ-KDMQEBCGSA-N 573.599 1.224 50 10 KDGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC 254288917 PSFBKMLCBXEIPM-QHCPKHFHSA-N 502.552 1.896 50 10 KDGE COc1ccc2c(c1)C(=NNC(=O)CCCC(=O)NN=C1C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 1772720679 RPZRKVVADIDWRO-UHFFFAOYSA-N 506.519 1.168 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)cc(OC)c1OC(C)=O 254466928 IUHPDXWHYXEUEQ-UHFFFAOYSA-N 506.479 1.914 50 10 KDGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(B(O)O)c2)CCN1C(=O)OC(C)(C)C 2282408522 IUIZFJVZPNDFSG-UHFFFAOYSA-N 519.813 1.413 50 10 KDGE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)N[C@@H](CSSc1ccccn1)C(=O)ON1C(=O)CCC1=O 72399453 LSXCUZMTPAIGMX-VPCSNGCSSA-N 553.688 1.640 50 10 KDGE in-vitro CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1 14027602 MGXPUNDJZBWDKK-UHFFFAOYSA-N 501.561 1.830 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(OC)cc1 1080323667 FFEMOERUAWVSMX-NRFANRHFSA-N 518.551 1.118 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)C2CCC2)[nH]1 253578020 XTVKQRUFDMIJIW-AFUMVMLFSA-N 538.638 1.621 50 10 KDGE N#CCC(=O)NN=Cc1cc(I)c(OCC(=O)O)c(I)c1 1084304098 ZVXPCHIEROHFEL-UHFFFAOYSA-N 513.029 1.723 50 10 KDGE CCN1C(=O)/C(=N\NC(=O)CCC(=O)N/N=C2/C(=O)N(CC)c3ccc(OC)cc32)c2cc(OC)ccc21 38180291 XVDROPIFRBJNIB-UEUMJKGWSA-N 520.546 1.558 50 10 KDGE CCOc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(O)c(OCC)c2)C=3C(=O)OC)ccc1O 254512760 GMZZCJYJQCONFW-JOCHJYFZSA-N 535.578 1.719 50 10 KDGE CCN(C(=O)COC(=O)/C(C#N)=C\c1cc(C)n(CCOC)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 102955428 LTSLRZLKQVSKRI-HMAPJEAMSA-N 548.600 1.735 50 10 KDGE COc1cc(C=NNc2nc(SCC(=O)NNC(=O)c3ccc(F)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084070026 MDDJYQZCVMIKJF-UHFFFAOYSA-N 504.460 1.566 50 10 KDGE CO[C@@H]1[C@H](OC)CN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)[C@H]1CBr 2233347173 HLCMJNRWKUHUGR-CYJAXWMASA-N 507.378 1.450 50 10 KDGE COc1ccc2c(c1)/C(=N\NC(=O)CCCC(=O)N/N=C1/C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 38180281 RPZRKVVADIDWRO-UFSUQUSASA-N 506.519 1.168 50 10 KDGE C[C@H](C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)O)C(=O)OC(=O)c1ccccc1 584577476 CINGSXMPGGYOJI-KUHUBIRLSA-N 559.539 1.913 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 1085210883 YPCKPOWJKPVJRQ-ZKLGHBBCSA-N 561.971 1.248 50 10 KDGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1Br 100318795 DEEORATYHCJDHS-AWEZNQCLSA-N 539.408 1.752 50 10 KDGE CCOc1ccc(-c2c(C(=O)NN=Cc3ccc(OC(C)=O)c(OC)c3)nnn2-c2nonc2N)cc1 254679133 KJEIEIULZQJWDX-UHFFFAOYSA-N 506.479 1.996 50 10 KDGE CN(C)c1ccc(C=NNC(=O)c2nonc2C(=O)NN=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 1084125191 FPWULITWIFRHDS-UHFFFAOYSA-N 538.481 1.546 50 10 KDGE O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)Nc2cccc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)c2)C1 227140067 HZNGAANDNWAQGU-XJFOESAGSA-N 531.534 1.068 50 10 KDGE C#CCOc1c(Br)cc(/C=N/NC(=O)CN2CCOCC2)cc1I 59246585 UPKTXOJCSALOCZ-VXLYETTFSA-N 506.138 1.848 50 10 KDGE C[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866648040 OPPPLMGHPVZGKG-KUHUBIRLSA-N 507.615 1.978 50 10 KDGE O=C(NCCNS(=O)(=O)c1c(F)cc(F)cc1B(O)O)OCC1c2ccccc2-c2ccccc21 2255758816 PSHKYZDYZGJBOA-UHFFFAOYSA-N 502.304 1.462 50 10 KDGE O=S1(=O)C[C@H](I)[C@@H](SS[C@@H]2CS(=O)(=O)C[C@H]2I)C1 59568328 GJTATOOASOZDBR-KVFPUHGPSA-N 554.256 1.569 50 10 KDGE NNC(=O)c1cn(CCOc2c(I)cc(I)cc2I)nn1 154936775 XZKJKORXBMYCEC-UHFFFAOYSA-N 624.946 1.774 50 10 KDGE COC(=O)[C@@H](I)CNS(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2316827995 XBIJMQQNXGWUJP-HNNXBMFYSA-N 522.361 1.739 50 10 KDGE COc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)NN=C/C=C/c2ccc([N+](=O)[O-])o2)c1 254821362 YUPXFESZVZXXCZ-ZOKROOOJSA-N 522.478 1.503 50 10 KDGE CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCC(=O)NNC(=O)c2ccc3ccccc3c2O)O1 1565536152 LVGQMCIFQGGCOD-QRDGOAKLSA-N 502.520 1.720 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(OC)cc1 1080323683 IJRHBJSTEYBPPC-JOCHJYFZSA-N 548.577 1.127 50 10 KDGE COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC 16227170 PSFBKMLCBXEIPM-CASQEFTMSA-N 502.552 1.896 50 10 KDGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 100318800 AHFXXJPUQOHSET-CYBMUJFWSA-N 539.408 1.752 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CBr)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 1857788331 KQRWYZDETCDVGB-HQPLARSWSA-N 606.422 1.404 50 10 KDGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@@H]2C1 2279905727 JPOMNUPRHIALHJ-XOKHGSTOSA-N 501.399 1.502 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254852688 JZYWBIWVOQILJU-UHFFFAOYSA-N 609.516 1.446 50 10 KDGE CCN1C(=O)/C(=N/NC(=O)CC(=O)N/N=C2/C(=O)N(CC)c3ccc(OC)cc32)c2cc(OC)ccc21 38180290 MZNPDPHXMCXZCV-UFSUQUSASA-N 506.519 1.168 50 10 KDGE CN(C)CN1C(=O)/C(=N\NC(=O)c2ccc(C(=O)N/N=C3\C(=O)N(CN(C)C)c4ccccc43)cc2)c2ccccc21 104919269 QEBVWXRWLZNFSA-WVMMTVHUSA-N 566.622 1.686 50 10 KDGE COc1ccc(CCNC(=O)C(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)cc1OC 1084215420 ZEDYEUCNSFFFJI-UHFFFAOYSA-N 508.531 1.801 50 10 KDGE O=C(NN=Cc1ccco1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084590142 HUFJXZZTNKUWNV-OAQYLSRUSA-N 502.574 1.494 50 10 KDGE CS(=O)(=O)SCCNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NC(=O)CCCCCN 72130148 MLCQMLKTXARGRR-JLMYGFKKSA-N 736.040 1.488 50 10 KDGE in-vitro COCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 100179970 IYGANPXHHSRRPG-UHFFFAOYSA-N 555.245 1.891 50 10 KDGE C[C@H](CC(=O)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423953 XHNANZHZQJPARK-KGLIPLIRSA-N 519.623 1.751 50 10 KDGE Cc1sc(C)c(S(=O)(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)c1B(O)O 2282736769 VRXBPMLZROSAIS-UHFFFAOYSA-N 500.451 1.794 50 10 KDGE C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)[C@@H](C)N4C(=O)c5ccccc5C4=O)c(=O)c23)C1 1860772171 TYIIIQGNUUUQRA-MGPQQGTHSA-N 507.572 1.976 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](I)[C@@H](C)O1 254077990 PDQGEKGUTOTUNV-RPKLURCBSA-N 653.422 1.444 50 10 KDGE O=C(CCC(=O)NNC(=O)c1ccccc1I)NNC(=O)c1ccccc1I 100044152 QYMXOIPISCRTAR-UHFFFAOYSA-N 606.158 1.898 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C#N)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 252517443 ITRQAFFSHIPVFG-IZTWNZJJSA-N 606.506 1.683 50 10 KDGE COc1ccc(OC)c(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084261910 ZFAHHHGQTFZDNA-DEOSSOPVSA-N 572.665 1.918 50 10 KDGE CN1C(=O)C(=NNC(=O)c2cc(C(=O)NN=C3C(=O)N(C)c4ccccc43)cc([N+](=O)[O-])c2)c2ccccc21 254862582 YVABQYHEHAMRDY-UHFFFAOYSA-N 525.481 1.816 50 10 KDGE O=C(CCN1C(=O)c2ccccc2C1=O)NNC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O 1860771027 GZAPAFXEPOEEDM-UHFFFAOYSA-N 501.524 1.959 50 10 KDGE O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C1/C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 100431658 WGFVORMBOIIWKI-RMLRFSFXSA-N 500.467 1.941 50 10 KDGE COc1cc(/C=N/Nc2nnc(SCC(=O)NNC(=O)c3ccc(F)cc3)n2N)cc(OC)c1OC 20924165 FWKGRYIMLXTTBZ-YSURURNPSA-N 518.531 1.156 50 10 KDGE C/C(=N/NC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)NC2CC2)cc1 2059028319 RPHPHPDYDUCPPQ-UCQKPKSFSA-N 519.630 1.961 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 100368776 YPCKPOWJKPVJRQ-ATLWJKPDSA-N 561.971 1.248 50 10 KDGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)cc1 725421740 HQXZOQDOCKNKBY-UHFFFAOYSA-N 541.586 1.704 50 10 KDGE O=C(c1cc(I)cc(I)c1O)N1CCC(B(O)O)CC1 2285877317 YUKKZOPNYFNJEL-UHFFFAOYSA-N 500.867 1.680 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc(OC)cc1 210557599 YVUIWQPAICGMNV-BUDOKORBSA-N 506.515 1.249 50 10 KDGE NC(=O)CCNC(=O)C1=C[C@@H](NC(=O)Nc2ccccc2Br)[C@@H](OC(=O)NCCCl)[C@H](OC(=O)NCCCl)C1 4200835 HYQKLHKPAAYGFI-ZHALLVOQSA-N 652.330 1.928 50 10 KDGE biogenic COC(=O)c1ccc(C=NNc2nnc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)n2N)cc1 1084216171 VGRXCBMVVXYNBV-UHFFFAOYSA-N 502.944 1.431 50 10 KDGE CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3cc(=O)n4ccsc4n3)c3c(c(OC)c2OC)OCO3)C1 254486742 MYVFFIKDSRSZAT-GFCCVEGCSA-N 557.541 1.516 50 10 KDGE CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)COC(=O)CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C)C(=O)NNC(=O)OC(C)(C)C)C(C)C 1613965979 VCDOPAQEOBYQFQ-DWFKVPPKSA-N 769.938 1.852 50 10 KDGE CCC(=O)OC[C@@H]1O[C@H](n2cc(I)c(O)nc2=O)[C@H](Br)[C@H]1OC(=O)CC 504391864 ALKHNQFAZQXDGL-PRAYIBQGSA-N 545.124 1.489 50 10 KDGE biogenic COc1ccc(OC)c(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084261911 ZFAHHHGQTFZDNA-XMMPIXPASA-N 572.665 1.918 50 10 KDGE Cc1sc(B(O)O)cc1S(=O)(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282721311 ONAZGYPFNQFJMA-UHFFFAOYSA-N 521.467 1.213 50 10 KDGE N#CCOc1c(Br)cc(C=NNC(=O)CN2CCOCC2)cc1I 1083950164 BZIABEQAAPZASZ-UHFFFAOYSA-N 507.126 1.738 50 10 KDGE CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH]c1=N)N(C=O)Cc1cnc(C)[nH]c1=N 1857743016 GFEGEDUIIYDMOX-UHFFFAOYSA-N 562.722 1.935 50 10 KDGE CCOC(=O)C1=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(C(=O)OC)cc1 95696373 SMBKNCXNIYPBFF-OABJIQBASA-N 545.573 1.474 50 10 KDGE O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)c1ccccc1I 12501590 YRBRFLGMTRVSOA-UHFFFAOYSA-N 500.274 1.914 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)N1CCN(CCOCCBr)CC1 1921087352 BZFFNIYVDUEONU-UHFFFAOYSA-N 502.431 1.422 50 10 KDGE CC(C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)CCl 2037763455 QISCXLGJBNRQBB-SHWFOLOFSA-N 661.108 1.212 50 10 KDGE CO[C@@H]1CN(S(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)[C@H](CBr)[C@H]1OC 2233347836 LEMSAUKGFNSVPE-BRWVUGGUSA-N 503.415 1.748 50 10 KDGE COC(=O)C1=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1 254290207 VVEHXXIJCBDXEY-SFHVURJKSA-N 505.468 1.327 50 10 KDGE COCCOCCOCCOCCOCCOCCSSCCOCCOCCOCCOCCOCCOC 1857791846 BGUPYWMPJFBFCS-UHFFFAOYSA-N 622.840 1.827 50 10 KDGE COc1cc(OC)c(OC)cc1C=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1 254398582 LMUVHRSGPFKMKS-UHFFFAOYSA-N 509.439 1.597 50 10 KDGE O=C(COc1ccccc1)NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-] 40659495 IDLPXAUZSBJVQE-UHFFFAOYSA-N 507.507 1.958 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1cccc(OC)c1 254754651 OPABPMUAHZSUFS-FQEVSTJZSA-N 506.515 1.249 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](I)[C@@H](C)O1 256439348 KLVKZKZLMNCPHM-CNHSHBSQSA-N 655.438 1.236 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@@H]12 261493083 MSWKJHPZUAQCMP-PIWCJLALSA-N 500.928 1.357 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 575627582 YPCKPOWJKPVJRQ-JZMRWXSASA-N 561.971 1.248 50 10 KDGE C[C@@H](C(=O)NNC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O)N1C(=O)c2ccccc2C1=O 1860771272 OTYONZGCAQZGIH-AWEZNQCLSA-N 501.524 1.957 50 10 KDGE CCOc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(O)c(OCC)c2)C=3C(=O)OC)ccc1O 254513075 GMZZCJYJQCONFW-QFIPXVFZSA-N 535.578 1.719 50 10 KDGE COC(=O)COc1cccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084128739 COSYBRAIWQMFRE-VWLOTQADSA-N 600.675 1.453 50 10 KDGE CCN(CC)c1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)c(O)c1 254404881 DIEIDMKVLVHDQB-UHFFFAOYSA-N 516.613 1.884 50 10 KDGE COc1cc(C=NNC(=O)CSc2nnc(N)s2)cc(Br)c1OCC(=O)N1CCOCC1 256028536 STZFJQRZEUJQDK-UHFFFAOYSA-N 545.441 1.371 50 10 KDGE COc1cc(C(=O)NCC(=O)NN=Cc2ccc(C=NNC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 254344077 SQYPHBBOAQFORR-UHFFFAOYSA-N 664.672 1.498 50 10 KDGE CC(=O)NNC(=O)[C@H](C)Sc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253577305 WXFYPSRYYSTNPQ-LUILSVGHSA-N 512.600 1.229 50 10 KDGE O=C(NOCCCNS(=O)(=O)Cc1cccc(B(O)O)c1)OCC1c2ccccc2-c2ccccc21 2267379832 WAICUQQIPDRWOC-UHFFFAOYSA-N 510.377 1.646 50 10 KDGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1ccc(OCC(N)=O)cc1 254498262 QKZJXXGPWVEGBT-UHFFFAOYSA-N 507.536 1.543 50 10 KDGE O=C(CCCCCCCC(=O)NNC(=O)COc1ccc([N+](=O)[O-])cc1)NNC(=O)COc1ccc([N+](=O)[O-])cc1 100053200 FAXQHCSULVZFPF-UHFFFAOYSA-N 574.547 1.986 50 10 KDGE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)NNC(=O)C(F)(F)F)n[nH]1 1084427789 YWBMIKBKFDQMPH-UHFFFAOYSA-N 510.506 1.613 50 10 KDGE CCN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)NN(C)C)CCN(CC)C4)cc2)CC1 60179955 SYCCLOBUOWQEAO-UHFFFAOYSA-N 548.735 1.911 50 10 KDGE COc1ccc(/C=N/Nc2nc(S[C@@H](C)C(=O)NNC(=O)C3CCC3)n[nH]2)cc1OCn1cccn1 59880164 ANLIADOCSYSZGV-XMTZNVEYSA-N 513.584 1.920 50 10 KDGE CCN(CC)Cc1c(C(=O)N/N=C/c2cc(I)cc(I)c2O)nnn1-c1nonc1N 97997107 YNKCNWDSEWYEFU-QPSGOUHRSA-N 651.207 1.753 50 10 KDGE COc1ccc(OCC(=O)NN=C2C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1 254699886 QDIZUUZQQHPNHW-UHFFFAOYSA-N 503.353 1.993 50 10 KDGE CCN1C(=O)C(=NNC(=O)CC(=O)NN=C2C(=O)N(CC)c3ccc(OC)cc32)c2cc(OC)ccc21 1772720491 MZNPDPHXMCXZCV-UHFFFAOYSA-N 506.519 1.168 50 10 KDGE O=C(NOCCCNS(=O)(=O)c1ccc(B(O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 2267380325 DARCOPDTSGKIBO-UHFFFAOYSA-N 514.340 1.644 50 10 KDGE COCCNC(=O)/C(C#N)=C\c1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)c1 206489972 LRJRAGBNIVOFPZ-VBKFSLOCSA-N 522.470 1.865 50 10 KDGE COc1ccc(CCNC(=O)CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1OC 1084243965 NPBBILAZSSTHRN-QFIPXVFZSA-N 526.590 1.577 50 10 KDGE N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2324879294 MMTBSVXSDSDXJN-UHFFFAOYSA-N 525.996 1.466 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 1085210882 YPCKPOWJKPVJRQ-SJWCFGDXSA-N 561.971 1.248 50 10 KDGE C[C@H](NC(=O)CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H]1COC(C)(C)O1)C(=O)NNC(=O)c1cc2ccccc2cc1O 1565536498 WLNBWJXVACNHHZ-GVQMKTESSA-N 573.599 1.224 50 10 KDGE Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN=C3CN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)cc1 20368219 NOWFDNLEACFZNK-UHFFFAOYSA-N 504.634 1.881 50 10 KDGE O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc(C(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 100053190 KIGAQIVBGUEIMQ-UHFFFAOYSA-N 552.456 1.183 50 10 KDGE Cc1sc(B(O)O)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2267382401 KTMYPSRPLGFPIC-UHFFFAOYSA-N 505.424 1.130 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](I)[C@H](C)O1 254077988 PDQGEKGUTOTUNV-CEDKXOAUSA-N 653.422 1.444 50 10 KDGE O=C(N[C@@H](C(=O)NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2)c1n[nH]c(=O)c2ccccc12)c1ccccc1 19322487 HWGFCSWUYVABEH-AREMUKBSSA-N 562.634 1.720 50 10 KDGE COc1ccc(CCn2c(SCC(=O)NN=Cc3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 254588923 IMSFYVMAISAEIY-UHFFFAOYSA-N 522.587 1.633 50 10 KDGE CSCC[C@@H](NC(=O)C(C#N)=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)O 2325027877 PBSIFCADXRGHOZ-MRXNPFEDSA-N 503.002 1.503 50 10 KDGE CCOC(=O)C1=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(OC)c(OC)c1 102808643 IKNCMMKGCXBZIQ-PKGQOAHCSA-N 549.605 1.935 50 10 KDGE COc1cccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084168464 WCGPTRMROPBMSU-DEOSSOPVSA-N 542.639 1.909 50 10 KDGE C#CCOc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084250276 QFYIHTBWHXPAQC-UHFFFAOYSA-N 553.138 1.690 50 10 KDGE C/C(=N/NC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 2059028622 PZJDLMMSXDAYMH-UQQQWYQISA-N 562.699 1.456 50 10 KDGE Cc1cc(S(=O)(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)sc1B(O)O 2282726445 QMAPQGCHLPHFHL-SFHVURJKSA-N 509.459 1.136 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)c(C)c1 33638145 JMERALVWASOBNL-MRCZTLKWSA-N 504.543 1.857 50 10 KDGE Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)n(C)c1=O 606630136 MZZHVZFGYJMFOK-VULFUBBASA-N 504.507 1.147 50 10 KDGE CC(=NNC(N)=O)c1ccc2c(c1)OCCOCCOc1cc(C(C)=NNC(N)=O)ccc1OCCOCCO2 254510908 MZLPVRSYZDUFCZ-UHFFFAOYSA-N 558.592 1.733 50 10 KDGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)cc1Cl 1084047173 LQYSPVNHKBKWCW-FQEVSTJZSA-N 553.037 1.939 50 10 KDGE CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNCCSSC(=O)CCC(=O)ON4C(=O)CCC4=O)cc3)nc2n(CCC)c1=O 58482397 BCDTTXGAJHVPDS-UHFFFAOYSA-N 717.827 1.753 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)cc1C 1080323714 ODTZZRZRPWGSQJ-QFIPXVFZSA-N 516.579 1.726 50 10 KDGE O=C(NOCCCNS(=O)(=O)Cc1ccsc1B(O)O)OCC1c2ccccc2-c2ccccc21 2255885480 QZGFJUPUTHUKJL-UHFFFAOYSA-N 516.406 1.708 50 10 KDGE CC(=O)Oc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084442595 GNHYDRLYXNQQHC-VWLOTQADSA-N 570.649 1.826 50 10 KDGE C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)CCN4C(=O)c5ccccc5C4=O)c(=O)c23)C1 1860771833 JASGHCLEIPXGPR-UONOGXRCSA-N 507.572 1.978 50 10 KDGE CN1C(=O)C(=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nc3ccccc3[nH]2)c2cc([N+](=O)[O-])ccc21 2297709499 OSYVXPFYKUCWJN-UHFFFAOYSA-N 560.516 1.420 50 10 KDGE CCCN1C(=O)c2ccc(C(=O)NNC(=O)[C@@H](C#N)C(=O)c3ccc4c(c3)C(=O)N(CCC)C4=O)cc2C1=O 105056429 IELPYRNVCGRDJV-FQEVSTJZSA-N 529.509 1.482 50 10 KDGE CCOc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)c1cccc(OC)c1 254790082 CWVJWYXEZNFKJM-UHFFFAOYSA-N 506.479 1.931 50 10 KDGE COC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC)NC(=O)OC(C)(C)C 196575440 GAZAMNFVEISLQY-GEEKYZPCSA-N 610.752 1.510 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)C(C)C)[nH]1 253562729 DPRGANBZTZKLGK-ZMOGYAJESA-N 526.627 1.477 50 10 KDGE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](/C=N/N(C(C)=O)c1nnc2c3ccccc3n(C(C)=O)c2n1)OC(C)=O 1078355432 MIAWEQIAPXROMC-YEMIIEAOSA-N 656.605 1.268 50 10 KDGE COC(=O)[C@@H]1O[C@@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848435624 UUUVKPPGQNGBDP-BSMUBGEASA-N 681.431 1.197 50 10 KDGE COc1cc(C=NNc2nnc(SCC(=O)NNC(=O)c3ccc(F)cc3)n2N)cc(OC)c1OC 1084153338 FWKGRYIMLXTTBZ-UHFFFAOYSA-N 518.531 1.156 50 10 KDGE NC(=O)CNC(=O)C1=C[C@H](NC(=O)c2ccccc2Br)[C@H](OC(=O)NCCCl)[C@H](OC(=O)NCCCl)C1 1616173055 XWSCDROSVFUIRX-JZXOWHBKSA-N 623.288 1.146 50 10 KDGE CC(=NNC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)c1ccc(OCc2ccc(F)cc2)cc1 254758204 GQSFYBZPUALDNA-UHFFFAOYSA-N 535.540 1.937 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN(C)C)ccc1OCc1ccc(F)cc1 254341205 NUEJUFINKDXQHF-UHFFFAOYSA-N 509.502 1.785 50 10 KDGE COc1cc(C=CC(=O)O)cc(S(=O)(=O)NNC(=O)c2ccc(CSc3nncn3C)cc2)c1OC 2053612193 ACLIPVIKAOTSGY-UHFFFAOYSA-N 533.588 1.846 50 10 KDGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccc(Cl)cc3C)c2)CC1 36382359 XLPDVBMISVVFDO-UHFFFAOYSA-N 508.984 1.341 50 10 KDGE O=C(NOCCCNS(=O)(=O)Cc1ccccc1B(O)O)OCC1c2ccccc2-c2ccccc21 2267716912 VDMXNFYYYKXQEX-UHFFFAOYSA-N 510.377 1.646 50 10 KDGE COC(=O)[C@@H]1O[C@@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 575232496 UUUVKPPGQNGBDP-IZMRDPATSA-N 681.431 1.197 50 10 KDGE COc1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(OC)cc3)CC2)cc1 100103631 ZNAGVFCALFWWEA-UHFFFAOYSA-N 528.562 1.263 50 10 KDGE N=c1nc(O)n([C@@H]2CS[C@H](CSSC[C@H]3O[C@@H](n4cc(F)c(=N)nc4O)CS3)O2)cc1F 2333223827 UGUCHLLKYOAVNO-IWDIQUIJSA-N 524.622 1.986 50 10 KDGE CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cnc3c(=O)nc(N)[nH]c32)C[C@@H]1O)(c1ccccc1)c1ccccc1 199424808 INPFZARXMRVOCI-PWRODBHTSA-N 505.651 1.927 50 10 KDGE COC(=O)[C@@H]1O[C@@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 575232495 UUUVKPPGQNGBDP-HZWUGGJKSA-N 681.431 1.197 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](I)[C@H](C)O1 256440529 KLVKZKZLMNCPHM-MRDAPVCZSA-N 655.438 1.236 50 10 KDGE CC(=O)N[C@H]1[C@H](OCC[Si](C)(C)C)O[C@H](CI)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1848440991 MVBGOGOTMXPVCL-WRQOLXDDSA-N 515.417 1.869 50 10 KDGE Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(=O)NN=C/C=C\c2ccc([N+](=O)[O-])o2)n(C)c1=O 254596380 VEFXFGWCWGGQRH-LDRSJEKJSA-N 506.479 1.362 50 10 KDGE C[C@@H](C(=O)NNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1C(=O)c2ccccc2C1=O 1860771354 SGISAIACGWAYSW-AWEZNQCLSA-N 501.524 1.957 50 10 KDGE Cc1ccc(S(=O)(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)c1 2267386020 XLLFRCZYTNGYOI-UHFFFAOYSA-N 510.377 1.814 50 10 KDGE O=C(CI)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 33687229 DNXDWMHPTVQBIP-JKIFEVAISA-N 510.442 1.940 50 10 KDGE in-vitro O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)Nc2ccc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)cc2)C1 100839273 YWSJQAAGPBQIBJ-XJFOESAGSA-N 531.534 1.068 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1 252666278 AZDCSESOKAQYIM-IBGZPJMESA-N 519.495 1.717 50 10 KDGE Cc1ccc(S(=O)(=O)NNC(=O)NCCCCCCNC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1 514269814 UQKRXIWFCJMTOI-UHFFFAOYSA-N 540.668 1.549 50 10 KDGE CN1C(=O)[C@@]23SS[C@@]1(C)C(=O)N2[C@@H]1Nc2ccccc2[C@]1([C@]12c4ccccc4N[C@@H]1N1C(=O)[C@@]4(C)SS[C@@]1(C(=O)N4C)[C@@H]2O)[C@H]3O 257446092 IMGTYEJTVRXGLW-QCVMRUNISA-N 696.858 1.331 50 10 KDGE C[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866648041 OPPPLMGHPVZGKG-LIRRHRJNSA-N 507.615 1.978 50 10 KDGE CC(C)[C@@H](C(=O)NNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)N1C(=O)c2ccccc2C1=O 1865852346 TZXQPGQFYQPMSF-FQEVSTJZSA-N 507.572 1.805 50 10 KDGE Cc1cc(S(=O)(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)sc1B(O)O 2255755811 VRUYQOZLJJNPIV-UHFFFAOYSA-N 516.406 1.875 50 10 KDGE O=C(NOCCCNS(=O)(=O)c1c(F)cc(F)cc1B(O)O)OCC1c2ccccc2-c2ccccc21 2282366932 VPKOYIARTAUKSU-UHFFFAOYSA-N 532.330 1.783 50 10 KDGE N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866902784 LWPWCXAFJCRJFK-FYYLOGMGSA-N 543.671 1.298 50 10 KDGE Cc1cc(S(=O)(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)ccc1B(O)O 2267627329 XHTHEFLAOJCSST-UHFFFAOYSA-N 510.377 1.814 50 10 KDGE OB(O)c1ccc(-n2cnc(I)c2I)nc1C(F)(F)F 2240257686 LGDPNUOPVDNQAK-UHFFFAOYSA-N 508.772 1.175 50 10 KDGE COc1cc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(OCC#N)c(OC)c2)ccc1OCC#N 103750911 DPVAQXZHTBPRTK-OCHFTUDZSA-N 532.473 1.419 50 10 KDGE C/C(=N\NC(=O)c1ccncc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)NCCO)c1 2059028298 NEQJJZKKXXCIIQ-OEAKJJBVSA-N 523.618 1.369 50 10 KDGE COCCNS(=O)(=O)c1cccc(/C(C)=N/NC(=O)c2c[nH]ccc2=NS(=O)(=O)c2cccs2)c1 2059028492 VXQAVQZHEVKLLM-BUVRLJJBSA-N 537.645 1.445 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(OC)cc1 109302945 IJRHBJSTEYBPPC-FNUHDPNESA-N 548.577 1.127 50 10 KDGE NC(=O)NNC(=O)c1cc(I)cc(I)c1I 700889155 KNTSOOHUPBNEIP-UHFFFAOYSA-N 556.867 1.814 50 10 KDGE O=C(COc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)NCCc1ccc2occ(/C=N/NC(=O)c3ccccn3)c(=O)c2c1 1848438233 WRTKRWOUHUWDPN-WDDVEWDKSA-N 650.604 1.091 50 10 KDGE Cc1cc(S(=O)(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)sc1B(O)O 2282726442 QMAPQGCHLPHFHL-GOSISDBHSA-N 509.459 1.136 50 10 KDGE O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccc([N+](=O)[O-])c1 48533727 SAMBHMWIEPXRCB-FYJGNVAPSA-N 510.370 1.814 50 10 KDGE CC(=O)O[C@@H]([C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)[C@H](O)C=O 207100731 PYGIMOKQSQTVMY-VPBXCIAMSA-N 502.636 1.347 50 10 KDGE COc1cc(C=NNc2nnc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)n2N)cc(OC)c1OC 1084593498 SFZZDQDDGIGCFG-UHFFFAOYSA-N 534.986 1.670 50 10 KDGE C[C@@H](CC(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423353 QATXEEUGQMPOOC-IBGZPJMESA-N 573.690 1.780 50 10 KDGE CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O 28893243 MCMMCRYPQBNCPH-JSRBNTPPSA-N 645.804 1.112 50 10 KDGE in-vivo CCOc1cc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2cc(OCC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O 103750926 IOHIDMOIXHFFDU-WDBPGAOMSA-N 572.447 1.622 50 10 KDGE CCOC(=O)COc1ccc(C=NNC(=O)NNCc2ccc(OCC(=O)OCC)c(OC)c2)cc1OC 254797534 JBZDOGWPTGRTQK-UHFFFAOYSA-N 532.550 1.926 50 10 KDGE O=C(Cc1nnc2c(Nc3ccccc3)nc3nonc3n12)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 254627132 OCFFAEHDONCAJI-UHFFFAOYSA-N 502.407 1.734 50 10 KDGE COc1ccccc1OCC(=O)NN=C1C(=O)N(CN2CCN(C)CC2)c2ccc(Br)cc21 254386467 SRARHDTVLPJXBI-UHFFFAOYSA-N 516.396 1.909 50 10 KDGE Cc1cccc(C)c1N(CC(=O)NN=Cc1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O 254800915 NIMAACYYSYMQOQ-QFIPXVFZSA-N 516.620 1.894 50 10 KDGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@H]2C1 2279905724 JPOMNUPRHIALHJ-COXVUDFISA-N 501.399 1.502 50 10 KDGE CC(=O)O[C@@H]1[C@@H](I)[C@@H](CO[C@]2(C)OC(=O)C(C)(C)O2)O[C@H]1n1cnc2c(O)ncnc21 1848437968 WSSGVVUPNIEQOX-OIQPQPDUSA-N 548.290 1.207 50 10 KDGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(c2ncc(Br)cc2B(O)O)CC1 2231674497 PDLPPNFZAIGDDN-UHFFFAOYSA-N 529.241 1.818 50 10 KDGE COc1ccc(C=NNc2nc(S[C@@H](C)C(=O)NNC(=O)C(C)C)n[nH]2)cc1OCn1cccn1 1084579770 SDUCZVGXVQMZDS-AWEZNQCLSA-N 501.573 1.776 50 10 KDGE CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCCN(S(=O)(=O)CI)C1 2176676075 BLMBUQDJKLNLPF-KBPBESRZSA-N 515.414 1.936 50 10 KDGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2B(O)O)CCN1C(=O)OC(C)(C)C 2282730916 JOEXHZCFFLAIPD-UHFFFAOYSA-N 519.813 1.413 50 10 KDGE COc1ccc(/C=N/Nc2nc(S[C@H](C)C(=O)NNC(=O)C3CCC3)n[nH]2)cc1OCn1cccn1 59880167 ANLIADOCSYSZGV-CHOFVFFHSA-N 513.584 1.920 50 10 KDGE CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)c1 102992244 RQRZZJDAVHTRCV-FNGUVFISSA-N 539.639 2.000 50 10 KDGE CN1C(=O)[C@@]23C[C@]4(N5C[C@@H](C[C@]67SS[C@@](CO)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@H]4N2C(=O)[C@]1(CO)SS3 1082553735 FWZWHSMRRSSEFC-GIGRCVTNSA-N 712.901 1.822 50 10 KDGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)c(B(O)O)s1 2267382393 KQZYSJJVPQGZBP-UHFFFAOYSA-N 527.858 1.121 50 10 KDGE CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3cc(=O)n4ccsc4n3)c3c(c(OC)c2OC)OCO3)C1 254486743 MYVFFIKDSRSZAT-LBPRGKRZSA-N 557.541 1.516 50 10 KDGE Cc1nc(I)c(NS(=O)(=O)N2CC(Cl)C2)c(I)n1 2254232851 VGYFJTCXVCUFRJ-UHFFFAOYSA-N 514.514 1.574 50 10 KDGE CCOC(=O)COc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1OCC 1084335227 YLZLEMOGEMGMFZ-UHFFFAOYSA-N 519.336 1.414 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)C(F)(F)F)[nH]1 253562988 DXSWEYPJXVPASB-OPEKNORGSA-N 552.543 1.383 50 10 KDGE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/N(C(C)=O)c1nnc2c3ccccc3n(C(C)=O)c2n1)OC(C)=O 1078355430 MIAWEQIAPXROMC-GQONJRMDSA-N 656.605 1.268 50 10 KDGE CCOc1ccc(N(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1 1083920169 YPDYBPDSOMXLRW-UHFFFAOYSA-N 505.553 1.746 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccccc1OC 254765892 PYWFOYFVQOOHPB-FQEVSTJZSA-N 506.515 1.249 50 10 KDGE C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@H]12 575448270 MSWKJHPZUAQCMP-WTUVJAOTSA-N 500.928 1.357 50 10 KDGE COC(=O)COc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084035050 QBCJJAYPMBCPGA-UHFFFAOYSA-N 587.152 1.230 50 10 KDGE C[C@@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)c(=O)c23)C1 1860770110 UAEIKOMTIUENLF-CYBMUJFWSA-N 503.606 1.294 50 10 KDGE COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(C(=O)C(Cl)Cl)CC1 103067773 PHFLYVMZORXWCL-UHFFFAOYSA-N 509.456 1.148 50 10 KDGE N#CCOc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084503328 JJWFHKORIGLHRD-RUZDIDTESA-N 567.649 1.803 50 10 KDGE CC(=O)NNC(=O)[C@@H](C)Sc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1083924076 WXFYPSRYYSTNPQ-OAHLLOKOSA-N 512.600 1.229 50 10 KDGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B(O)O)cc2Cl)C1 2282355221 CISLEVRAZFCTBN-UHFFFAOYSA-N 510.805 1.193 50 10 KDGE CC(=O)N1C(=O)C(=NNC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)c2ccccc21 254819095 QFIXXMPCKAWOQE-UHFFFAOYSA-N 503.504 1.552 50 10 KDGE N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866902787 LWPWCXAFJCRJFK-JTHBVZDNSA-N 543.671 1.298 50 10 KDGE CCOC(=O)C1CCN(C(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 217200746 ZJVYDMYEVKXMAL-ICFOKQHNSA-N 511.000 1.982 50 10 KDGE CCN1C[C@@]2(COC)[C@@H](OC(=O)CCl)C[C@@H](OC)[C@]34[C@H]5C[C@]6(O)[C@@H](OC(=O)c7ccccc7)[C@H]5[C@](OC(C)=O)([C@H]([C@@H](OC)[C@H]23)[C@H]14)[C@H](O)[C@H]6OC 1565536545 CLITZDLAUPSELL-OMRRIFFGSA-N 722.228 1.438 50 10 KDGE CN(C)S(=O)(=O)N1CCC(O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2I)CC1 2278334817 GMMWHIVORPGTES-ZIAGYGMSSA-N 503.403 1.697 50 10 KDGE CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 888086947 ZEPYLTPLLQQBNX-KUFVUHJUSA-N 871.898 1.705 50 10 KDGE O=S(=O)(NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1)c1c(Cl)cccc1B(O)O 2282368246 NCBDWCABZNGAJD-UHFFFAOYSA-N 500.813 1.770 50 10 KDGE COc1ccc(C(=O)/C=C(\O)C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)/C(O)=C\C(=O)c3ccc(OC)cc3)cc2)cc1 102419475 ITIFZBQZNOYLSO-WFOJNGAISA-N 602.556 1.875 50 10 KDGE COc1cc(/C=N/Nc2nnc(SCC(=O)NNC(=O)c3ccc(Cl)cc3)n2N)cc(OC)c1OC 104461580 SFZZDQDDGIGCFG-YSURURNPSA-N 534.986 1.670 50 10 KDGE O=C(O)COc1c(Br)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084203739 CYKAVIUKRKZSEM-UHFFFAOYSA-N 526.125 1.299 50 10 KDGE C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NNC(=O)CCN4C(=O)c5ccccc5C4=O)c(=O)c23)C1 1860771831 JASGHCLEIPXGPR-KBPBESRZSA-N 507.572 1.978 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)cc(OC)c1OC(C)=O 254310763 VZFVIBFHMWSXTC-CYBMUJFWSA-N 527.542 1.313 50 10 KDGE COc1cc(/C=C\C(=O)O)cc(S(=O)(=O)NNC(=O)c2ccc(CSc3nncn3C)cc2)c1OC 4465618 ACLIPVIKAOTSGY-TWGQIWQCSA-N 533.588 1.846 50 10 KDGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)cc1Cn1cc(C)c(C)n1 254378114 CGDMRPXRDIYLNK-UHFFFAOYSA-N 533.597 1.853 50 10 KDGE C=CCOC[C@@H](Cl)C(CCC(P(=O)(O)O)P(=O)(O)O)CCC(P(=O)(O)O)P(=O)(O)O 142015147 KXYCKHXBFMNLKH-SNVBAGLBSA-N 538.684 1.336 50 10 KDGE Cc1sc(B(O)O)cc1S(=O)(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2255756067 ZJBBAXOMCQQUIZ-UHFFFAOYSA-N 516.406 1.875 50 10 KDGE O=C(N[C@H](C(=O)NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2)c1n[nH]c(=O)c2ccccc12)c1ccccc1 19320280 HWGFCSWUYVABEH-SANMLTNESA-N 562.634 1.720 50 10 KDGE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCC(F)(F)C(F)(F)CI 1900059991 YHOXMFSDQQZELC-UHFFFAOYSA-N 508.231 1.908 50 10 KDGE CC(=O)OC[C@H]1O[C@@H](N=C=S)[C@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 32107309 SXMZHRNHLYRYHP-FVVUREQNSA-N 512.453 1.538 50 10 KDGE O=S(=O)(CCOCCCl)Nc1c(I)ncnc1I 2072247850 AEHJCUZDZYLBLH-UHFFFAOYSA-N 517.514 1.683 50 10 KDGE C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O 97978015 OHRURASPPZQGQM-RJHKXACUSA-N 540.708 1.430 50 10 KDGE CO[C@@H]1[C@H](OC)CN(S(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)[C@H]1CBr 2233347361 IQLZAXHJACOYFX-KSZLIROESA-N 503.415 1.892 50 10 KDGE O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1ccccc1I 12572334 CBPJMKSXBYEXGB-UHFFFAOYSA-N 500.274 1.914 50 10 KDGE NNC(=O)c1nnn(C[C@H]2O[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1C(=O)NN 163177844 MREYUXHJJFIDRY-BERLERAGSA-N 763.720 1.744 50 10 KDGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2scc(B(O)O)c2Cl)C1 2272033764 NMXWPVZKYFXMJM-UHFFFAOYSA-N 503.814 1.668 50 10 KDGE CCCN(CCC)Cc1c(C(=O)NN=Cc2cc(OC)c(OC)cc2OC)nnn1-c1nonc1N 254595198 IJSHUUCAIWCAQA-UHFFFAOYSA-N 501.548 1.644 50 10 KDGE CN1C(=O)[C@@]23C[C@@]4(n5cc(C[C@]67SS[C@@](CO)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3 159974776 ZRZWBWPDBOVIGQ-QACBMIONSA-N 710.885 1.874 50 10 KDGE in-vitro C[C@@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)CCCS(=O)(=O)c4ccccc4)c(=O)c23)C1 1865845457 QUHSPCFHHCBKQJ-OAHLLOKOSA-N 502.618 1.984 50 10 KDGE CC(=O)OC[C@H]1O[C@@H](SS(=O)(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 169437825 REDJMNMIQSVTEY-SLHNCBLASA-N 504.535 1.192 50 10 KDGE in-vitro COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1Cl)C=2C(=O)NCc1ccccc1 1080323708 MYCVSSDUHXYEOU-HXUWFJFHSA-N 506.971 1.432 50 10 KDGE CN1CCN(c2ccc(N3C[C@@H](C(=O)N4CCC[C@H](C(=O)NNc5ccccn5)C4)CC3=O)cc2)CC1 1872960372 CMUBDSAZLCHJOS-SFTDATJTSA-N 505.623 1.568 50 10 KDGE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3ccccc3Br)[C@H](O)[C@@H](OC(=O)NCCCl)C2)C(N)=O)cc1 1616172807 RSYHKVWFYAICFM-MLCQCVOFSA-N 637.915 1.794 50 10 KDGE CC=C1NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O 2293850093 OHRURASPPZQGQM-QOJCHSLYSA-N 540.708 1.430 50 10 KDGE O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)Nc2cccc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)c2)C1 227140056 HZNGAANDNWAQGU-LVEBTZEWSA-N 531.534 1.068 50 10 KDGE CN1C(=O)[C@@]23C[C@@]4(N5C[C@@H](C[C@]67SS[C@@](CO)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@H]4N2C(=O)[C@]1(CO)SS3 1082553734 FWZWHSMRRSSEFC-AYUWCXDSSA-N 712.901 1.822 50 10 KDGE N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 101013190 FFFOWYVFCQHLKP-FQWPPLDYSA-N 581.676 1.770 50 10 KDGE Nn1c(SCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104767655 FRIQQCPFIAMRJD-FBCYGCLPSA-N 503.413 1.332 50 10 KDGE CCN(CC)CCNC(=O)c1ccc(N2C[C@@H](C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1 1872962476 UJGYLMNVVAXJJB-GOTSBHOMSA-N 549.676 1.888 50 10 KDGE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCSSCCC(=O)ON1C(=O)CCC1=O 97978827 LBEDTGQHCFODEH-VBHSOAQHSA-N 504.656 1.207 50 10 KDGE in-vitro COC(=O)[C@@H]1O[C@@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848435627 UUUVKPPGQNGBDP-ZXICRTPDSA-N 681.431 1.197 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@H]2C1 2279910761 YHCDFLMFROVJPB-JLSDUUJJSA-N 501.399 1.646 50 10 KDGE COCCOCCOCCOCCOCCOCCOCCSSCCOCCOCCOCCOCCOCCOCCOC 159976839 FQAVSUOIDPRRLM-UHFFFAOYSA-N 710.946 1.860 50 10 KDGE COCC(=O)NNC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCCC2)[nH]1 253570550 NTCHCAWBBQNTLP-ZMOGYAJESA-N 526.627 1.621 50 10 KDGE COCCO[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CO)O[C@H]1n1ccc(O)nc1=O 1857784048 LGIQOBKWDIBJQN-RFRHCEIRSA-N 540.689 1.815 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(CBr)(OC)OC)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 1857788311 JIMPRCTWUQVCIT-AMQQDLNUSA-N 652.491 1.824 50 10 KDGE CCOc1ccc(-c2c(C(=O)NN=C(C)c3ccc(OCC(N)=O)cc3)nnn2-c2nonc2N)cc1 254903537 IILCQDLSVVNMHK-UHFFFAOYSA-N 505.495 1.316 50 10 KDGE CC(=O)NNC(=O)[C@@H](C)Sc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253577304 WXFYPSRYYSTNPQ-LJGKHRNASA-N 512.600 1.229 50 10 KDGE CN(C)S(=O)(=O)N1CCC(O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2I)CC1 2278334816 GMMWHIVORPGTES-UONOGXRCSA-N 503.403 1.697 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc(OC)cc1 210557565 YVUIWQPAICGMNV-OBXYEHHASA-N 506.515 1.249 50 10 KDGE C[C@@H](CC(=O)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423954 XHNANZHZQJPARK-UONOGXRCSA-N 519.623 1.751 50 10 KDGE O=C(CCC(=O)NNC(=O)c1ccc(C(=O)NNC(=O)CCC(=O)NCc2ccccc2)cc1)NCc1ccccc1 100049174 ZENHDZUIFKDIRC-UHFFFAOYSA-N 572.622 1.402 50 10 KDGE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2ccc(B(O)O)s2)CCN(Cc2ccccc2)CC1 2282077080 QLOAWYLJWDZWFF-UHFFFAOYSA-N 509.459 1.266 50 10 KDGE O=C(CNc1cccc(N2CCCC2=O)c1)N/N=C/C=N/NC(=O)CNc1cccc(N2CCCC2=O)c1 103072193 AARZNXSYGQLQPP-UYKANAEJSA-N 518.578 1.668 50 10 KDGE CC(=O)OC/C(=N/NC(N)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(N)=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 1848436266 ALYWZZZFYLAFEN-SASPUQSJSA-N 514.583 1.247 50 10 KDGE CC1=NN(c2ccccc2C)C(=O)/C1=C\NNC(=O)C(=O)NN/C=C1/C(=O)N(c2ccccc2C)N=C1C 102774676 MXQHNZOKBQVXQO-LRVMPXQBSA-N 514.546 1.458 50 10 KDGE COC(=O)[C@H](CS)NC(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C 725424962 OIWPUWIPFJIRJH-AVGNSLFASA-N 557.713 1.827 50 10 KDGE COCCNS(=O)(=O)c1ccc(C(C)=NNC(=O)c2c[nH]ccc2=NS(=O)(=O)c2cccs2)cc1 2297635194 BHNSFNOYHXSHMP-UHFFFAOYSA-N 537.645 1.445 50 10 KDGE COc1ccc(/C=N/NC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1OC 58987648 MZSRLTPDPXUYHR-ZVBGSRNCSA-N 502.469 1.735 50 10 KDGE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)NCCSS(C)(=O)=O 72130502 AYKDOVQYTOIIIG-CGBFIWBNSA-N 609.837 1.701 50 10 KDGE in-vitro COc1ccccc1OCC(=O)NNC(=O)c1ccc(C(=O)NNC(=O)COc2ccccc2OC)cc1 100055347 CVJHTFBDZPOJSS-UHFFFAOYSA-N 522.514 1.384 50 10 KDGE N#C/C=C/c1cc(CO)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(CO[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1 1848438464 DWFFWUPNMIBUMD-FGUWZDKQSA-N 574.550 1.273 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Br 2338852655 QMMPEEUZUDHDSC-JKSUJKDBSA-N 507.428 1.323 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)c(C)c1 1080323686 JMERALVWASOBNL-OAQYLSRUSA-N 504.543 1.857 50 10 KDGE O=C(NNC=C1C(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)c2ccccc21)c1ccccn1 2042445019 PUSUOELCUBSBIM-UHFFFAOYSA-N 533.566 1.565 50 10 KDGE Cc1sc(C)c(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B(O)O 2282740363 YSYPHNAEOMZGOS-UHFFFAOYSA-N 521.467 1.085 50 10 KDGE CC(=NNC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 2297635243 XAQXJVRRAJGYRQ-UHFFFAOYSA-N 549.656 1.541 50 10 KDGE O=C(NN/C=C1\C=C([N+](=O)[O-])C=C([N+](=O)[O-])C1=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 135860830 HUQIWGRTGHNKAC-LJFDLIPBSA-N 520.414 1.774 50 10 KDGE CCOc1cc(/C=N/NC(=O)Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)ccc1O 606629839 HQNHSZIDYUTZHY-RWPZCVJISA-N 519.562 1.343 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@H](OC(C)=O)C(C(=O)OC)=CCC[C@]1(C)O[C@H]21 2333262867 MSWKJHPZUAQCMP-PLJCPBFISA-N 500.928 1.357 50 10 KDGE C[C@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423608 FQMZISRVDKLNFP-PGUFJCEWSA-N 926.114 1.913 50 10 KDGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@H]2C1 2279911918 DDJKIRIKIVYFKB-DLLGKBFGSA-N 505.362 1.204 50 10 KDGE CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCCCCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 253387595 ARKQXVXODZTGBM-WCZGSDDISA-N 505.568 1.521 50 10 KDGE CCCN1C(=O)C(=NNC(=O)CC(=O)NN=C2C(=O)N(CCC)c3ccc(OC)cc32)c2cc(OC)ccc21 1772720454 MMDREBUMRUTRNI-UHFFFAOYSA-N 534.573 1.948 50 10 KDGE COc1cc(/C=N/NC(=O)COc2cc(C)nc(SCC(=O)N/N=C/c3ccc(O)c(OC)c3)n2)ccc1O 103601310 OIOSQHIBGINMQM-LYXAAFRTSA-N 554.585 1.985 50 10 KDGE COCCNS(=O)(=O)c1cccc(C(C)=NNC(=O)c2c[nH]ccc2=NS(=O)(=O)c2cccs2)c1 2297635239 VXQAVQZHEVKLLM-UHFFFAOYSA-N 537.645 1.445 50 10 KDGE C[C@H](CC(=O)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423955 XHNANZHZQJPARK-ZIAGYGMSSA-N 519.623 1.751 50 10 KDGE CCOC(=O)/C=C/C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 12501368 FSPUXKBQKYJDKW-AATRIKPKSA-N 509.176 1.732 50 10 KDGE COC(=O)[C@H](I)CNS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 703993628 FNLSHQXXGTUYCG-CYBMUJFWSA-N 508.334 1.205 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@H]2C1 2279910762 YHCDFLMFROVJPB-WBAXXEDZSA-N 501.399 1.646 50 10 KDGE Cc1ccccc1C(=O)OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O 100333818 CSESEAGCEUWADS-IBGZPJMESA-N 559.539 1.563 50 10 KDGE COc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C 254385203 UWLXWDJDBHKFJH-UHFFFAOYSA-N 521.450 1.749 50 10 KDGE CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)COC(=O)CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C(=O)N(C)[C@@H](C)C(=O)NNC(=O)OC(C)(C)C)C(C)C 1613965982 VCDOPAQEOBYQFQ-UNIGOUJVSA-N 769.938 1.852 50 10 KDGE CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCCCCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 253387593 ARKQXVXODZTGBM-IFUXXNRASA-N 505.568 1.521 50 10 KDGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC 254288910 PSFBKMLCBXEIPM-HSZRJFAPSA-N 502.552 1.896 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@H]12 261493080 MSWKJHPZUAQCMP-BBBWETDJSA-N 500.928 1.357 50 10 KDGE CCOc1cc(C=NNC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)ccc1O 1083889723 OXDPMKUUKCBPEJ-UHFFFAOYSA-N 502.469 1.822 50 10 KDGE COc1cc(C=NNC(=O)COc2ccc3c(C)cc(=O)oc3c2)ccc1OCC(=O)N1CCOCC1 254763707 ZGEXGFHYKFBTNM-UHFFFAOYSA-N 509.515 1.877 50 10 KDGE C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@H]12 575448268 MSWKJHPZUAQCMP-RLRXGHSDSA-N 500.928 1.357 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(C)cc1 1080323742 WNOXYFLEFGHHSL-OAQYLSRUSA-N 502.552 1.418 50 10 KDGE C[C@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)CCCS(=O)(=O)c4ccccc4)c(=O)c23)C1 1865845456 QUHSPCFHHCBKQJ-HNNXBMFYSA-N 502.618 1.984 50 10 KDGE CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O 210486916 WXSBJLWLFBBGKF-OYRHQHFDSA-N 531.422 1.088 50 10 KDGE COc1ccc2c(c1)C[C@H](C=NNC(=O)c1nnn(-c3nonc3N)c1CN1CCCC[C@@H]1C)CC2=O 254501861 WNZKHNLMMHQMHK-GJZGRUSLSA-N 507.555 1.776 50 10 KDGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2267628173 IUSHAMVEVSPSNZ-UHFFFAOYSA-N 516.834 1.254 50 10 KDGE O=S1(=O)C[C@H](Cl)[C@H](NC(=S)OCCCCCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1 59568448 DSHWWBVLHJTIRB-IGQOVBAYSA-N 541.566 1.138 50 10 KDGE CC(=O)Oc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084442594 GNHYDRLYXNQQHC-RUZDIDTESA-N 570.649 1.826 50 10 KDGE N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 2314475897 FFFOWYVFCQHLKP-HSZRJFAPSA-N 581.676 1.770 50 10 KDGE COc1ccc(/C=N/Nc2nc(S[C@H](C)C(=O)NNC(=O)C(C)C)n[nH]2)cc1OCn1cccn1 59880168 SDUCZVGXVQMZDS-DACUGSJHSA-N 501.573 1.776 50 10 KDGE O=C(O)c1ccccc1C=NNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084033359 JVSAKXKATZXWRZ-QHCPKHFHSA-N 556.622 1.599 50 10 KDGE O=C(NOCCCNS(=O)(=O)c1ccc(B(O)O)s1)OCC1c2ccccc2-c2ccccc21 2247841098 FHUMQWLQJXVTGJ-UHFFFAOYSA-N 502.379 1.567 50 10 KDGE CSCC[C@H](NC(=O)C(C#N)=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)O 2325027876 PBSIFCADXRGHOZ-INIZCTEOSA-N 503.002 1.503 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)cc1C 1080323713 ODTZZRZRPWGSQJ-JOCHJYFZSA-N 516.579 1.726 50 10 KDGE CCn1nc(C(=O)NNS(=O)(=O)c2cc(/C=C\C(=O)O)cc(OC)c2OC)c2ccccc2c1=O 4465698 ODWDYEMIVBAZJJ-KTKRTIGZSA-N 502.505 1.155 50 10 KDGE CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCCN(S(=O)(=O)CI)C1 2176676076 BLMBUQDJKLNLPF-KGLIPLIRSA-N 515.414 1.936 50 10 KDGE C[C@H](C(=O)NNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1C(=O)c2ccccc2C1=O 1860771355 SGISAIACGWAYSW-CQSZACIVSA-N 501.524 1.957 50 10 KDGE COCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O 195935223 PAOGOXGDGABPSC-HJOGWXRNSA-N 525.411 1.439 50 10 KDGE C[C@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)NC(C)(CO)CO)NC1=O 255990008 NJVMKJXFXIAJHE-CUDBWXOBSA-N 925.188 1.234 50 10 KDGE CC(C)(C)OC(=O)NCCN(CCOc1ncc(Br)cc1B(O)O)C(=O)OC(C)(C)C 2217168260 UAXZIUQOYKCINY-UHFFFAOYSA-N 504.187 1.665 50 10 KDGE C[C@H]1CCCCN1Cc1c(C(=O)NN=Cc2ccc(OC(=O)N3CCOCC3)cc2)nnn1-c1nonc1N 254708042 SIEMJBFXPCYNNX-INIZCTEOSA-N 538.569 1.202 50 10 KDGE C[C@]1(B(O)O)CCN(C(=O)c2cc(I)cc(I)c2O)C1 2368338335 XKIQEQRFICHKEZ-LBPRGKRZSA-N 500.867 1.680 50 10 KDGE COc1ccc(C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC 100101206 IOOJNSWVLODNIF-UHFFFAOYSA-N 522.514 1.871 50 10 KDGE COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1nonc1C(=O)N/N=C/c1cc(OC)c(OC)cc1OC 103750964 QKVJAGNQXXGAJY-KOZSXFMUSA-N 542.505 1.649 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CBr)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 575415968 KQRWYZDETCDVGB-BGYATENPSA-N 606.422 1.404 50 10 KDGE CC(=O)OC[C@@H]1O[C@@H](O[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Cl 607738990 WBOCSUAOZWICQT-BECHXIDQSA-N 607.820 1.198 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)NCC1(CBr)CCS(=O)(=O)CC1 2199816311 UEWAAHOBCMBYGF-UHFFFAOYSA-N 521.455 1.572 50 10 KDGE O=C(CCC(=O)NNC(=O)COc1ccc(Br)cc1)NNC(=O)COc1ccc(Br)cc1 100056882 PNRLRIJCPQOUEB-UHFFFAOYSA-N 572.210 1.744 50 10 KDGE COc1ccc(OC)c(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(OC)ccc2OC)C=3C#N)c1 254395435 LXLGTGPJMIONQL-QHCPKHFHSA-N 502.552 1.896 50 10 KDGE COCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O 196707226 PAOGOXGDGABPSC-SMIHKQSGSA-N 525.411 1.439 50 10 KDGE CCOc1cc(C=NNC(=O)Cn2c(Nc3cccc(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)ccc1O 606630225 OHPKQPQTWGSGLL-UHFFFAOYSA-N 521.534 1.441 50 10 KDGE COC(=O)[C@H]1O[C@@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 77285610 UUUVKPPGQNGBDP-ZJAFXRPMSA-N 681.431 1.197 50 10 KDGE in-vitro O=C(NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1ccccc1I 100313735 BRVKOZHWUDXMJB-CQSZACIVSA-N 522.368 1.975 50 10 KDGE CC(=O)OC[C@H]1O[C@@H](SS(=O)(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 34471240 REDJMNMIQSVTEY-CXQPBAHBSA-N 504.535 1.192 50 10 KDGE in-vitro COc1cc(C=NNC(=O)COc2cc(C)nc(SCC(=O)NN=Cc3ccc(O)c(OC)c3)n2)ccc1O 1084442051 OIOSQHIBGINMQM-UHFFFAOYSA-N 554.585 1.985 50 10 KDGE Cc1sc(B(O)O)cc1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282720601 CMSXOQQVNSNMSU-SFHVURJKSA-N 509.459 1.136 50 10 KDGE CC(C)[C@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N(c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)[C@H](CCCNC(N)=O)C(N)=O 2333328783 UBKDHGGRAYVBDE-VIZCGCQYSA-N 739.739 1.418 50 10 KDGE O=C=C1CC=CC=C1/N=C(\CNC(=O)CCN1C(=O)C=CC1=O)SS/C(CNC(=O)CCN1C(=O)C=CC1=O)=N/C1=CC=CCC1=C=O 514278633 GAPDPDSMFOVEMZ-JEVCVBCSSA-N 688.744 1.231 50 10 KDGE CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C(C)C 252427739 DOFHFTQXHBNSRL-LHXNEXSISA-N 775.680 1.358 50 10 KDGE O=C(CSc1nnc(SCC(=O)NN=Cc2ccc(O)c(O)c2)s1)NN=Cc1ccc(O)c(O)c1 254868761 CMCDFVQCPSUQRI-UHFFFAOYSA-N 534.601 1.845 50 10 KDGE NNC(=O)COc1c(I)cc(I)cc1I 110494515 VLZWJHCRZBMZOF-UHFFFAOYSA-N 543.868 1.869 50 10 KDGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B(O)O)s2)CCN1C(=O)OC(C)(C)C 2267388194 UUEMENHTTWAPLS-UHFFFAOYSA-N 525.842 1.475 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1 252666279 AZDCSESOKAQYIM-LJQANCHMSA-N 519.495 1.717 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)ccc1OCc1ccccc1C 254868922 GNISALJFGSUPBK-UHFFFAOYSA-N 560.619 1.640 50 10 KDGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(B(O)O)c2)C1 2282358076 TWIQBVYSKCOLHQ-UHFFFAOYSA-N 510.805 1.193 50 10 KDGE CC=C1NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O 1857741998 OHRURASPPZQGQM-ZSXHRAQDSA-N 540.708 1.430 50 10 KDGE C[C@@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423606 FQKCKRSWOHZQLI-MHZLTWQESA-N 749.902 1.847 50 10 KDGE COc1ccccc1OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc1ccccc1OC 100055351 SOQGDXNNMONGAN-UHFFFAOYSA-N 502.524 1.017 50 10 KDGE CC(=NNC(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C[C@H]1CCCO1)c1c(O)cc(C)oc1=O 254853157 CYZHNGUMXPMBBJ-OAHLLOKOSA-N 501.569 1.766 50 10 KDGE COC(=O)[C@@H](I)CNS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 1942090259 UWGRMLBKHXQRHF-AWEZNQCLSA-N 508.334 1.349 50 10 KDGE CCOC(=O)C1=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc2c(c1)OCO2 33894391 DRHFDSZOMIISJJ-SCYLGRJTSA-N 517.519 1.358 50 10 KDGE O=C(NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1ccccc1I 100313736 BRVKOZHWUDXMJB-AWEZNQCLSA-N 522.368 1.975 50 10 KDGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1Br 100318790 DEEORATYHCJDHS-CQSZACIVSA-N 539.408 1.752 50 10 KDGE CN1CCN(c2ccc(N3C[C@@H](C(=O)N4CCC[C@@H](C(=O)NNc5ccccn5)C4)CC3=O)cc2)CC1 1872960371 CMUBDSAZLCHJOS-RTWAWAEBSA-N 505.623 1.568 50 10 KDGE CCCN1C(=O)/C(=N/NC(=O)CC(=O)N/N=C2/C(=O)N(CCC)c3ccc(OC)cc32)c2cc(OC)ccc21 100870163 MMDREBUMRUTRNI-AMLXCYGQSA-N 534.573 1.948 50 10 KDGE CCOC(=O)COc1c(Br)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084468699 GDYPICNNKLRYHY-UHFFFAOYSA-N 554.179 1.778 50 10 KDGE C[C@@H](CC(=O)NCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423272 MONHVXFFMRAKSK-NRFANRHFSA-N 617.743 1.797 50 10 KDGE CCOC(=O)C1=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)c(OC)c1 102816467 LUFGPZBSLAVJCI-QWTUVSAPSA-N 521.551 1.329 50 10 KDGE COc1ccc(OCC(=O)NN=C2C(=O)N(CN3CCN(C)CC3)c3ccc(Br)cc32)cc1 254823229 ZJZLXFCFXNAFIK-UHFFFAOYSA-N 516.396 1.909 50 10 KDGE CC1=NN(c2ccccc2C)C(=O)C1=CNNC(=O)C(=O)NNC=C1C(=O)N(c2ccccc2C)N=C1C 2296646540 MXQHNZOKBQVXQO-UHFFFAOYSA-N 514.546 1.458 50 10 KDGE COCCOCCOCCOC(=O)c1cc([N+](=O)[O-])ccc1OC(=O)C(=O)Oc1ccc([N+](=O)[O-])cc1C(=O)OCCOCCOCCOC 150654199 XDJYPHQPTUDHFO-UHFFFAOYSA-N 712.614 1.687 50 10 KDGE COc1cccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cccc(OC)c2OC)C=3C#N)c1OC 254348679 FMHODOQWKFEIDK-OAQYLSRUSA-N 502.552 1.896 50 10 KDGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)cc1OC 1084251831 ULMVVCJJYFWZKJ-UHFFFAOYSA-N 554.625 1.952 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1cccc(C)c1 199503564 FEMQQMLSXUCORJ-SRKIZSPNSA-N 502.552 1.418 50 10 KDGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)c(OC)c1OC 254393019 PBUIOPRMRNCXCN-UHFFFAOYSA-N 509.439 1.597 50 10 KDGE CC(C)[C@H](C(=O)NNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)N1C(=O)c2ccccc2C1=O 1865852347 TZXQPGQFYQPMSF-HXUWFJFHSA-N 507.572 1.805 50 10 KDGE CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccc(OC)c(OC)c2OC)nnn1-c1nonc1N 20037896 SBQUPYRLOJVGQJ-WYMPLXKRSA-N 501.548 1.644 50 10 KDGE Cn1c(O)nn(-c2c(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)n(C)c(=O)n(C)c2=O)c1=O 1616045878 JGCLMGZSCBTNJL-UHFFFAOYSA-N 528.509 1.483 50 10 KDGE COc1ccc(OCC(=O)NNC(=O)c2ccc(C(=O)NNC(=O)COc3ccc(OC)cc3)cc2)cc1 100085745 LZYNMUSQBPVFCV-UHFFFAOYSA-N 522.514 1.384 50 10 KDGE CO[C@@H]1[C@H](OC)CN(S(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)[C@H]1CBr 2233347835 LEMSAUKGFNSVPE-BBWFWOEESA-N 503.415 1.748 50 10 KDGE COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(OC)c(O)c(OC)c2)C=3C#N)cc(OC)c1O 254522433 GJQVZYRTGLTMHA-NRFANRHFSA-N 534.550 1.307 50 10 KDGE CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2049389423 TYGGEYHGOXSSEI-FPCLRPRSSA-N 942.977 1.211 50 10 KDGE C[C@@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423607 FQMZISRVDKLNFP-DHUJRADRSA-N 926.114 1.913 50 10 KDGE BrCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr 2065316069 BNYBCSNGUHWYIZ-UHFFFAOYSA-N 584.339 1.926 50 10 KDGE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3ccccc3Br)[C@@H](O)[C@@H](OC(=O)NCCCl)C2)C(N)=O)cc1 1616172804 RSYHKVWFYAICFM-CWBXHPNXSA-N 637.915 1.794 50 10 KDGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCn2c(CBr)nnc2C1 2171785445 WFUQQQVWQJFWED-SFHVURJKSA-N 500.350 1.343 50 10 KDGE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)N[C@@H](CSSc1ccccn1)C(=O)ON1C(=O)CCC1=O 72399450 LSXCUZMTPAIGMX-XGKMFUNXSA-N 553.688 1.640 50 10 KDGE in-vitro N#C[C@@H](/C(=N\NC(=O)C(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 108889575 LLNYYSIDYCHZAK-HPUSGXDNSA-N 522.459 1.830 50 10 KDGE CO[C@H]1[C@@H](CBr)N(S(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)C[C@H]1OC 2233347362 IQLZAXHJACOYFX-KURKYZTESA-N 503.415 1.892 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(OC)cc1 1080323684 IJRHBJSTEYBPPC-QFIPXVFZSA-N 548.577 1.127 50 10 KDGE COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 101831136 URZKXDJSJJLDCU-GHRIWEEISA-N 534.481 1.961 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@H]12 261493081 MSWKJHPZUAQCMP-JXMKMJHQSA-N 500.928 1.357 50 10 KDGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCC(=O)OC 1084097565 FFFCKXPJMWQBNL-UHFFFAOYSA-N 505.309 1.024 50 10 KDGE CCC(=O)OC[C@@H]1O[C@H](n2cc(I)c(O)nc2=O)[C@@H](Br)[C@H]1OC(=O)CC 504391862 ALKHNQFAZQXDGL-FNYBSCSFSA-N 545.124 1.489 50 10 KDGE biogenic CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2060423441 VZRMIJHOKYFMIG-WNJJXGMVSA-N 755.738 1.875 50 10 KDGE O=S1(=O)C[C@H](NC(=S)OCCCCCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[C@@H](Cl)C1 59568447 DSHWWBVLHJTIRB-XDQVBPFNSA-N 541.566 1.138 50 10 KDGE N[C@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O 163367474 OJLHWPALWODJPQ-FUPPJEDESA-N 787.484 1.704 50 10 KDGE O=C(CI)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 22052097 DNXDWMHPTVQBIP-KEYYUXOJSA-N 510.442 1.940 50 10 KDGE in-vitro COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 72131046 YPCKPOWJKPVJRQ-SHGQPOSGSA-N 561.971 1.248 50 10 KDGE C[C@H](CC(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423354 QATXEEUGQMPOOC-LJQANCHMSA-N 573.690 1.780 50 10 KDGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCOCCCI 2000531554 BYODHSSMXHNWBL-KRWDZBQOSA-N 512.341 1.772 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)c(C)c1 254508191 FUAGSJNFWIFJRX-OAQYLSRUSA-N 504.543 1.857 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)cc1 1080323748 YOSWEHHGURGTHT-OAQYLSRUSA-N 502.552 1.418 50 10 KDGE CS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c2ccc(S(C)(=O)=O)cc2)cc1 77292627 NTEBOBDBTQMWKF-ZGXWSNOMSA-N 585.503 1.477 50 10 KDGE in-vitro COc1ccc(C(=O)/C=C(/O)C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)/C(O)=C\C(=O)c3ccc(OC)cc3)cc2)cc1 102419472 ITIFZBQZNOYLSO-RYQLWAFASA-N 602.556 1.875 50 10 KDGE CC1=NN(c2ccccc2C)C(=O)/C1=C\NNC(=O)C(=O)NN/C=C1\C(=O)N(c2ccccc2C)N=C1C 102774674 MXQHNZOKBQVXQO-AXPXABNXSA-N 514.546 1.458 50 10 KDGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1cccc(-n2cnnn2)c1 254571855 IOGDISCYXGPATD-UHFFFAOYSA-N 525.537 1.315 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)([C@H](O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](I)[C@H](C)O1 256440534 KLVKZKZLMNCPHM-MYKRRZNWSA-N 655.438 1.236 50 10 KDGE O=C(NOCCCNS(=O)(=O)c1cscc1B(O)O)OCC1c2ccccc2-c2ccccc21 2247884763 YSXPLWIAUCHHAU-UHFFFAOYSA-N 502.379 1.567 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccccc2)cc(OC)c1OC(C)=O 254908823 VCHJNAXVLFAIPP-UHFFFAOYSA-N 522.478 1.518 50 10 KDGE C/C(=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)NCCO)cc1 2059028587 KRMOAFZMWBDZPU-HAHDFKILSA-N 522.630 1.974 50 10 KDGE C[C@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)NC(C)(CO)CO)NC1=O 255990007 NJVMKJXFXIAJHE-BQKJCZQMSA-N 925.188 1.234 50 10 KDGE COC(=O)[C@@H]1O[C@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504065303 UUUVKPPGQNGBDP-WMMZVXHVSA-N 681.431 1.197 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(OC)c(OC)c1 254521302 IKNCMMKGCXBZIQ-QHCPKHFHSA-N 549.605 1.935 50 10 KDGE Cc1ccc(B(O)O)cc1S(=O)(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2267391392 PVAIFIUVIZEFIH-UHFFFAOYSA-N 510.377 1.814 50 10 KDGE CC(C)[C@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2059985400 PMJNVFJFQFFZRK-YZNIXAGQSA-N 739.739 1.655 50 10 KDGE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C 2282863579 TZGXWIXLBDLSKO-UHFFFAOYSA-N 522.524 1.904 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](I)[C@@H](C)O1 254077991 PDQGEKGUTOTUNV-XMAKMXSVSA-N 653.422 1.444 50 10 KDGE CC(C)[C@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 888086912 PAGAOQLHMRBQFV-BIMVPBQRSA-N 854.871 1.178 50 10 KDGE CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/NNC(=O)C(=O)NN/C=C1/C(=O)N(c2ccc(C)cc2)N=C1C 96486882 PKADUWOZBOXTST-JFMUQQRKSA-N 514.546 1.458 50 10 KDGE CCOC(=O)C1=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)c(OC)c1 102816465 LUFGPZBSLAVJCI-FSBBIFGZSA-N 521.551 1.329 50 10 KDGE CCCCCC[C@H](Cl)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 195769686 SNCMDUSFYNOAEN-KHGUMACOSA-N 928.185 1.243 50 10 KDGE COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)cc1 1084482247 BJFZGZWUUWACSF-UHFFFAOYSA-N 524.599 1.943 50 10 KDGE O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O 64633638 KCZQSKKNAGZQSZ-UHFFFAOYSA-N 504.588 1.860 50 10 KDGE in-vitro C[C@@H]1NN(c2ccccc2)[C@H](Cl)[C@@H]1[C@@H]1N[C@H](C(=O)O)[C@@H]2C(=O)N(CCNCc3ccccc3)C(=O)[C@@H]21 1088594253 HNVFUMPGXHJERM-BESNNWJDSA-N 512.010 1.397 50 10 KDGE COc1ccc2c(c1)C[C@@H](C=NNC(=O)c1nnn(-c3nonc3N)c1CN1CCCC[C@@H]1C)CC2=O 254501864 WNZKHNLMMHQMHK-LSDHHAIUSA-N 507.555 1.776 50 10 KDGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ccsc1B(O)O 2282350749 RICCOGKBVYUVKS-UHFFFAOYSA-N 521.467 1.046 50 10 KDGE N#CC(=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 2296732248 MMHVPXBBWLTFBW-HXUWFJFHSA-N 518.599 1.231 50 10 KDGE N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCS(=O)(=O)C1 110556607 FFFOWYVFCQHLKP-QFVBLGFASA-N 581.676 1.770 50 10 KDGE CS(=O)(=O)SCCNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21)NC(=O)CCCCCN 72130147 MLCQMLKTXARGRR-RTAAPDIRSA-N 736.040 1.488 50 10 KDGE in-vitro O=C(O)COc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084049144 FHYCRMUKNWQSTJ-UHFFFAOYSA-N 573.125 1.142 50 10 KDGE CN1CCN(Cc2c(C(=O)NN=Cc3cc([N+](=O)[O-])ccc3OCc3cccc(F)c3)nnn2-c2nonc2N)CC1 254816562 IOMRIZWPKLVQBF-UHFFFAOYSA-N 579.553 1.370 50 10 KDGE COc1cc(OC)c(OC)cc1C=NNC(=O)c1nonc1C(=O)NN=Cc1cc(OC)c(OC)cc1OC 1083927916 QKVJAGNQXXGAJY-UHFFFAOYSA-N 542.505 1.649 50 10 KDGE CC(C)[C@@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N(c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)[C@H](CCCNC(N)=O)C(N)=O 2333328782 UBKDHGGRAYVBDE-PDDLMNHVSA-N 739.739 1.418 50 10 KDGE CCOc1cc(C=NNC(=O)CSc2nnc(N)s2)cc(Br)c1OCC(=O)N1CCOCC1 256028253 BCUKTMZCPRNCOX-UHFFFAOYSA-N 559.468 1.762 50 10 KDGE [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr 2069485354 FWWDGVVFEORFOJ-UHFFFAOYSA-N 634.562 1.874 50 10 KDGE CC(=O)O[C@@H]1[C@@H](I)[C@@H](CO[C@@]2(C)OC(=O)C(C)(C)O2)O[C@H]1n1cnc2c(O)ncnc21 1848437967 WSSGVVUPNIEQOX-NFGLKDLTSA-N 548.290 1.207 50 10 KDGE CN1C(=O)[C@@]2(Cc3cn([C@]45C[C@]67SS[C@](CO)(C(=O)N6[C@@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@]1(CO)C(=O)N2C 150667804 ZRZWBWPDBOVIGQ-JXADHRKSSA-N 710.885 1.874 50 10 KDGE COCCC[C@H](B(O)O)N1CCC[C@H]1C(=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 206179242 DDAJUMUAMTVAJF-TZRRMPRUSA-N 525.411 1.439 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NNC(=O)C(C)(C)C)n[nH]1 1084623281 JGKPIBCOBJDREE-UHFFFAOYSA-N 540.654 1.867 50 10 KDGE CC(=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)NCCO)cc1 2297635213 KRMOAFZMWBDZPU-UHFFFAOYSA-N 522.630 1.974 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc2c(c1)OCO2 252668015 DRHFDSZOMIISJJ-NRFANRHFSA-N 517.519 1.358 50 10 KDGE O=C(NCCNS(=O)(=O)c1cc(Cl)c(B(O)O)s1)OCC1c2ccccc2-c2ccccc21 2243412152 HOCAVJZBNPVETI-UHFFFAOYSA-N 506.798 1.898 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc(C(=O)OC)cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(C(=O)OC)cc1 254320605 SMBKNCXNIYPBFF-OAQYLSRUSA-N 545.573 1.474 50 10 KDGE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C)n1 2282493170 VFWXSHZWRSWTSD-UHFFFAOYSA-N 522.524 1.904 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)cc1 1080323747 YOSWEHHGURGTHT-NRFANRHFSA-N 502.552 1.418 50 10 KDGE N[C@H](CCC(=O)N[C@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O 169367900 OJLHWPALWODJPQ-MQSCRBSSSA-N 787.484 1.704 50 10 KDGE CCN(CC)Cc1c(C(=O)NN=Cc2cc(Br)c(O)c(OC)c2)nnn1-c1nonc1N 252598987 DGEJHUVFNKIGFZ-UHFFFAOYSA-N 508.337 1.315 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(S[C@H](C)C(=O)NNC(=O)C(C)C)[nH]1 253567556 KEQKWBAVKGEHJY-NFXIUMSZSA-N 540.654 1.865 50 10 KDGE COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)Cc2ccccc2)cc1OC 1084530411 QBYQQGIGISXERN-UHFFFAOYSA-N 540.598 1.909 50 10 KDGE CCCn1nc(C(=O)NNC(=O)c2cc(S(=O)(=O)NC)ccc2Br)c2ccccc2c1=O 38140793 RBSCJCMFVAJRLE-UHFFFAOYSA-N 522.381 1.552 50 10 KDGE N#C/C(=C/c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 102864381 MMHVPXBBWLTFBW-XWMMGPHDSA-N 518.599 1.231 50 10 KDGE COCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 100318802 AHFXXJPUQOHSET-ZDUSSCGKSA-N 539.408 1.752 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)c(OC)c1 254819281 LUFGPZBSLAVJCI-NRFANRHFSA-N 521.551 1.329 50 10 KDGE CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=S)Nc5ccc(N=C=S)cc5)cc4)nc32)[C@H](O)[C@@H]1O 49771392 FTAPSPXPTGWVGV-OVDFTCDZSA-N 733.881 1.588 50 10 KDGE CN(C)S(=O)(=O)N1CCC(O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2I)CC1 2278334810 GMMWHIVORPGTES-KBPBESRZSA-N 503.403 1.697 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(OC)cc1 1080323691 KJBAUIHVYNBRSK-NRFANRHFSA-N 518.551 1.118 50 10 KDGE CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O 26577540 MCMMCRYPQBNCPH-CBJLPSGESA-N 645.804 1.112 50 10 KDGE in-vivo CN1C(=O)[C@@]2(Cc3cn([C@@]45C[C@]67SS[C@](CO)(C(=O)N6[C@@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@]1(CO)C(=O)N2C 82178711 ZRZWBWPDBOVIGQ-KHMLTABWSA-N 710.885 1.874 50 10 KDGE in-vitro CCN1C(=O)/C(=N/NC(=O)CCCC(=O)N/N=C2/C(=O)N(CC)c3ccc(OC)cc32)c2cc(OC)ccc21 100870122 RHJHTCHWZYCJFQ-AMLXCYGQSA-N 534.573 1.948 50 10 KDGE COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1OCc1ccccc1 254386675 LQBGQGXOBQFMFN-UHFFFAOYSA-N 547.576 1.806 50 10 KDGE COc1cccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084168465 WCGPTRMROPBMSU-XMMPIXPASA-N 542.639 1.909 50 10 KDGE COC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC)NC(=O)OC(C)(C)C 196575454 GAZAMNFVEISLQY-FZKCQIBNSA-N 610.752 1.510 50 10 KDGE CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O 504385204 WXSBJLWLFBBGKF-ARNLJNQMSA-N 531.422 1.088 50 10 KDGE O=C(CNc1cccc(N2CCCC2=O)c1)NN=CC=NNC(=O)CNc1cccc(N2CCCC2=O)c1 254483260 AARZNXSYGQLQPP-UHFFFAOYSA-N 518.578 1.668 50 10 KDGE COC(=O)[C@H](I)CNS(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2316827996 XBIJMQQNXGWUJP-OAHLLOKOSA-N 522.361 1.739 50 10 KDGE O=C(N[C@H](CB(O)O)C(=O)O)c1cc(I)cc(I)c1I 2161080691 YTNKKQBQODTUNX-SSDOTTSWSA-N 614.708 1.156 50 10 KDGE C[C@H](C[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)O)C(=O)OC(=O)c1ccccc1 584577474 CINGSXMPGGYOJI-AUUYWEPGSA-N 559.539 1.913 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](I)[C@H](C)O1 196151325 KLVKZKZLMNCPHM-OFOPVDGDSA-N 655.438 1.236 50 10 KDGE Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(=O)NN=C/C=C/c2ccc([N+](=O)[O-])o2)n(C)c1=O 254596378 VEFXFGWCWGGQRH-ANRIDGMJSA-N 506.479 1.362 50 10 KDGE Cc1cc(C)cc(-n2nnn([C@@H]3CC(=NNC(=O)Cn4cc([N+](=O)[O-])nc4C)[C@H]4OC[C@H]3O4)c2=S)c1 254826018 DULRDRFDFXABOY-HLIPFELVSA-N 513.540 1.687 50 10 KDGE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@H](CSSc1ccccn1)C(=O)ON1C(=O)CCC1=O 256109359 LSXCUZMTPAIGMX-YYQBIWNASA-N 553.688 1.640 50 10 KDGE COC(=O)C1=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1 254290200 VVEHXXIJCBDXEY-GOSISDBHSA-N 505.468 1.327 50 10 KDGE CCN(CC)CCNC(=O)c1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1 1872962477 UJGYLMNVVAXJJB-PKTZIBPZSA-N 549.676 1.888 50 10 KDGE O=S1(=O)C[C@H](Cl)[C@H](NC(=S)Nc2cccc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)c2)C1 227140073 HZNGAANDNWAQGU-IGQOVBAYSA-N 531.534 1.068 50 10 KDGE COC(=O)[C@@H](I)CNS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 703993634 FNLSHQXXGTUYCG-ZDUSSCGKSA-N 508.334 1.205 50 10 KDGE CO[C@@H]1CN(S(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)[C@H](CBr)[C@H]1OC 2233347363 IQLZAXHJACOYFX-KZNAEPCWSA-N 503.415 1.892 50 10 KDGE CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)CCl)C(C)C 150341109 GEJSMIRQBNBYGT-VZTVMPNDSA-N 744.427 1.186 50 10 KDGE O=C(NN=Cc1ccco1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084590141 HUFJXZZTNKUWNV-NRFANRHFSA-N 502.574 1.494 50 10 KDGE Cc1cc(S(=O)(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)sc1B(O)O 2282358736 DDAAGRZALXHEST-UHFFFAOYSA-N 521.467 1.213 50 10 KDGE COC(=O)C1=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc([N+](=O)[O-])cc1 254758614 KUSIJPPQLMNZSA-GOSISDBHSA-N 505.468 1.327 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(C)c(C)c1 1080323743 XAKUNHGDDDEEGM-HSZRJFAPSA-N 546.605 1.735 50 10 KDGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2c(Cl)cccc2B(O)O)C1 2282359490 OPWPQJFMYPDPIZ-UHFFFAOYSA-N 510.805 1.193 50 10 KDGE O=C(N/N=C/c1ccccc1O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 221860292 IEQQVJJIQBUKKA-YALBQKEFSA-N 528.612 1.606 50 10 KDGE CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)COC(=O)CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C(=O)N(C)[C@H](C)C(=O)NNC(=O)OC(C)(C)C)C(C)C 1613965980 VCDOPAQEOBYQFQ-KZEXJIRGSA-N 769.938 1.852 50 10 KDGE COc1cc(C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC 100049222 UONJXHWDPLPZMU-UHFFFAOYSA-N 582.566 1.888 50 10 KDGE O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCSSc1ccccn1 2049382367 JCBBXQSDTRVQRU-UHFFFAOYSA-N 682.855 1.952 50 10 KDGE COc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1I 100313779 JWRMFWLBXAYZLM-HNNXBMFYSA-N 552.394 1.984 50 10 KDGE COc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)NN=Cc2ccc(O)c(OC)c2)c1 606630558 VXUBYTMLVVBTCF-UHFFFAOYSA-N 507.507 1.050 50 10 KDGE COc1cc(C=CC(=O)O)cc(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1OC 2042446513 SSPNHIUKNZNEPR-UHFFFAOYSA-N 539.588 1.209 50 10 KDGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 14021952 FWKYTRAGTKWALY-UHFFFAOYSA-N 505.549 1.994 50 10 KDGE Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(=O)NN)cc1 35657537 OZCKOCVBECOJJR-QFIPXVFZSA-N 503.602 1.951 50 10 KDGE COc1cccc(C=NNC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)c1OCc1ccccc1 254738833 MKWRIQPVZRNUSU-UHFFFAOYSA-N 533.549 1.416 50 10 KDGE O=C(Cn1cnc(I)c1I)NNC(=O)c1cccs1 1884253321 KIRQOZCXZFRXRG-UHFFFAOYSA-N 502.075 1.615 50 10 KDGE N#CC(=Cc1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 2297486825 UBRSYOYWKXIONF-UHFFFAOYSA-N 584.607 1.362 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(C)cc1 1080323741 WNOXYFLEFGHHSL-NRFANRHFSA-N 502.552 1.418 50 10 KDGE COc1ccc(C=NNc2nc(S[C@@H](C)C(=O)NNC(=O)C3CCC3)n[nH]2)cc1OCn1cccn1 1084137127 ANLIADOCSYSZGV-AWEZNQCLSA-N 513.584 1.920 50 10 KDGE CNc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084591151 SOTDQNANDJSDGL-UHFFFAOYSA-N 528.132 1.720 50 10 KDGE O=C(CI)NC1CCC(C(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CC1 2060423807 PGXYQSRUVZYPJJ-UHFFFAOYSA-N 521.352 1.380 50 10 KDGE C[C@@H]1NN(c2ccccc2)[C@H](Cl)[C@@H]1[C@@H]1N[C@H](C(=O)O)[C@H]2C(=O)N(CCNCc3ccccc3)C(=O)[C@@H]21 1088594254 HNVFUMPGXHJERM-CJGHIFADSA-N 512.010 1.397 50 10 KDGE COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC 16227168 PSFBKMLCBXEIPM-YBPDTJHLSA-N 502.552 1.896 50 10 KDGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@@H]2C1 2279905726 JPOMNUPRHIALHJ-RRQGHBQHSA-N 501.399 1.502 50 10 KDGE CS(=O)(=O)SCCNC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NC(=O)CCCCCN 1085216836 MLCQMLKTXARGRR-XHHBKWMTSA-N 736.040 1.488 50 10 KDGE O=C(CCSSc1ccccn1)NCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 2060423192 HGHXNBPRFRKMOA-UHFFFAOYSA-N 603.716 1.409 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 575627585 YPCKPOWJKPVJRQ-MZSBFTEUSA-N 561.971 1.248 50 10 KDGE O=S1(=O)C[C@H](NC(=S)Nc2ccc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)cc2)[C@@H](Cl)C1 100839270 YWSJQAAGPBQIBJ-XDQVBPFNSA-N 531.534 1.068 50 10 KDGE Nc1nonc1-n1nnc(C(=O)N/N=C2/C(=O)N(CC(=O)O)c3ccccc32)c1CSc1ccccc1 3637626 IVJHPFVGFOOYAW-JJIBRWJFSA-N 519.503 1.090 50 10 KDGE CCN1C(=O)C(=NNC(=O)CCC(=O)NN=C2C(=O)N(CC)c3ccc(OC)cc32)c2cc(OC)ccc21 1772720954 XVDROPIFRBJNIB-UHFFFAOYSA-N 520.546 1.558 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1cccc(C)c1 199503579 FEMQQMLSXUCORJ-PRWBYUBPSA-N 502.552 1.418 50 10 KDGE CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@]1([C@]12c4ccccc4N[C@@H]1N1C(=O)[C@@]4(C)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O 150347852 IMGTYEJTVRXGLW-ZGYFTNFUSA-N 696.858 1.331 50 10 KDGE Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O 16051950 QWEGOCJRZOKSOE-ADUAKINBSA-N 535.541 1.402 50 10 KDGE in-man,metabolite C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](CS)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504206604 VEBXNNBRQBCJCK-JIFCWKAWSA-N 572.677 1.913 50 10 KDGE biogenic C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@H]12 299817657 MSWKJHPZUAQCMP-WOYXUIBXSA-N 500.928 1.357 50 10 KDGE COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 207219373 URZKXDJSJJLDCU-LGMDPLHJSA-N 534.481 1.961 50 10 KDGE CC(=NNC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 2297635225 PZJDLMMSXDAYMH-UHFFFAOYSA-N 562.699 1.456 50 10 KDGE O=C(O)c1ccccc1C=NNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084033357 JVSAKXKATZXWRZ-HSZRJFAPSA-N 556.622 1.599 50 10 KDGE COC(=O)[C@@H]1O[C@@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848435626 UUUVKPPGQNGBDP-NWTOHKQISA-N 681.431 1.197 50 10 KDGE COC(=O)[C@@H]1O[C@@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 150650531 UUUVKPPGQNGBDP-CKYOBCNXSA-N 681.431 1.197 50 10 KDGE O=C(COc1nsnc1N1CCOCC1)NN=Cc1cc(I)c(O)c(I)c1 252632478 VUHUJWMLEVJXJS-UHFFFAOYSA-N 615.191 1.819 50 10 KDGE Nc1nonc1-n1nnc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1-c1ccc([N+](=O)[O-])cc1 254906521 VKJUYPCBKZXWCR-UHFFFAOYSA-N 508.367 1.209 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)cc1C 1080323757 ZJSBUXZDRIEYDL-NRFANRHFSA-N 504.543 1.857 50 10 KDGE CS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 72130453 RIKWYYNURUQHAI-SKPFHBQLSA-N 607.865 1.874 50 10 KDGE in-vitro CC#CCN1c2c(n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c2=O)N(OC(=O)C(Cl)Cl)[C@@H]1N1CCC[C@@H](N)C1 725391742 SNWAXRQQMSTBCD-WGDIFIGCSA-N 601.495 1.465 50 10 KDGE NC(=O)CCNC(=O)C1=C[C@H](NC(=O)Nc2ccccc2Br)[C@H](OC(=O)NCCCl)[C@@H](OC(=O)NCCCl)C1 1616173120 HYQKLHKPAAYGFI-LNLFQRSKSA-N 652.330 1.928 50 10 KDGE N#C[C@H](/C(=N\NC(=O)C(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 108889578 LLNYYSIDYCHZAK-ILHZYDFZSA-N 522.459 1.830 50 10 KDGE N#C[C@H](C(=NNC(=O)C(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 254901770 LLNYYSIDYCHZAK-OAHLLOKOSA-N 522.459 1.830 50 10 KDGE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCSSCCC(=O)ON1C(=O)CCC1=O 504031004 LBEDTGQHCFODEH-ZJNRKIDTSA-N 504.656 1.207 50 10 KDGE in-vitro COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)c(C)c1 1080323678 HYGKRFYMJGGKGA-QFIPXVFZSA-N 516.579 1.726 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)ccc1OC(C)=O 254745435 UBCZFKOFYXJUMF-UHFFFAOYSA-N 517.553 1.266 50 10 KDGE Cc1ccc(-c2csc3ncn(CC(=O)NNC(=O)CN4C(=O)c5ccccc5C4=O)c(=O)c23)cc1 1860770315 CHFQROKHJIQRNE-UHFFFAOYSA-N 501.524 1.877 50 10 KDGE COC(=O)[C@@H]1O[C@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504065304 UUUVKPPGQNGBDP-XUDXBPJNSA-N 681.431 1.197 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 72131043 YPCKPOWJKPVJRQ-ZOBHBINKSA-N 561.971 1.248 50 10 KDGE [N-]=[N+]=Nc1ccc(C(=O)NCCSSCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)cc1 2079467623 CAOQCHJJPSCCFO-LBPRGKRZSA-N 503.540 1.603 50 10 KDGE COc1ccc2c(c1)C[C@H](C=NNC(=O)c1nnn(-c3nonc3N)c1CN1CCCC[C@H]1C)CC2=O 254501859 WNZKHNLMMHQMHK-CABCVRRESA-N 507.555 1.776 50 10 KDGE CS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 72130451 RIKWYYNURUQHAI-NMMYMHLASA-N 607.865 1.874 50 10 KDGE in-vitro CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCCSS(C)(=O)=O 72130501 AYKDOVQYTOIIIG-JPLJXNOCSA-N 609.837 1.701 50 10 KDGE in-vitro CCCN(CCC)Cc1c(C(=O)N/N=C/c2cc(OC)c(OC)cc2OC)nnn1-c1nonc1N 20037901 IJSHUUCAIWCAQA-WYMPLXKRSA-N 501.548 1.644 50 10 KDGE CN1C(=O)[C@@]23C[C@@]4(n5cc(C[C@]67SS[C@@](CO)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@H]4N2C(=O)[C@]1(CO)SS3 254209950 ZRZWBWPDBOVIGQ-XPFJXLEASA-N 710.885 1.874 50 10 KDGE in-vitro O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Br 2338852653 QMMPEEUZUDHDSC-HOTGVXAUSA-N 507.428 1.323 50 10 KDGE N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCS(=O)(=O)C1 101013191 FFFOWYVFCQHLKP-RNHBDSLOSA-N 581.676 1.770 50 10 KDGE CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3cc(=O)n4ccsc4n3)c(OC)c3c(c2OC)OCO3)C1 254843162 CHULALPTJRZLDG-GFCCVEGCSA-N 557.541 1.516 50 10 KDGE COc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)NN=Cc2ccc(OC)c(OC)c2)c1 606629787 HIBNYNPJSLZCIV-UHFFFAOYSA-N 521.534 1.353 50 10 KDGE N#CSc1ccc(NC(=O)CNC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1868144374 BEOKOZDSQIYEDY-NRFANRHFSA-N 513.645 1.937 50 10 KDGE COc1cc(C(=O)NCC(=O)NN=Cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC 254310075 QTYMYXBFZHFJCJ-UHFFFAOYSA-N 506.384 1.317 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C#N)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 252517444 ITRQAFFSHIPVFG-PGFKTELKSA-N 606.506 1.683 50 10 KDGE CCC(=O)NNC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1083894939 ZXDWWSRWGQGGPQ-UHFFFAOYSA-N 512.600 1.231 50 10 KDGE CC(C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)C(=O)CCl 2037763456 QISCXLGJBNRQBB-WKCDTRDRSA-N 661.108 1.212 50 10 KDGE Cc1cc(I)ccc1NC(=O)C(C#N)=CN(CCN(C)C)[C@@H]1CCS(=O)(=O)C1 2325406398 CPXAWPJNXHVNAE-QGZVFWFLSA-N 516.405 1.996 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)C(C)(C)C)[nH]1 253566700 JGKPIBCOBJDREE-AFUMVMLFSA-N 540.654 1.867 50 10 KDGE COc1ccc(N2CCN(CCNC(=O)CCC(=O)NNc3nc4ccccc4c4nc(C)nn34)CC2)cc1 15936971 QMMVKKJFQZTNBY-UHFFFAOYSA-N 531.621 1.756 50 10 KDGE COCCn1c(C)cc(C=C(C#N)C(=O)OCC(=O)N(C)c2c(O)nc(=O)n(Cc3ccccc3)c2N)c1C 2297489612 AFCTVZPARIDDFS-UHFFFAOYSA-N 534.573 1.757 50 10 KDGE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCC(=O)NCCSSCCC(=O)NCCOCCOCCOCCONCl 2297672725 IAUKPKGXZUPVRS-DWDWHFOYSA-N 879.562 1.014 50 10 KDGE O=C(NCCNS(=O)(=O)c1c(Cl)cccc1B(O)O)OCC1c2ccccc2-c2ccccc21 2247883549 GQZJBOLWVNJXEV-UHFFFAOYSA-N 500.769 1.837 50 10 KDGE CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2049389366 MDDIONMRJABHKA-AIJWEMPKSA-N 856.883 1.782 50 10 KDGE O=C(NOCCCNS(=O)(=O)c1ccc(F)cc1B(O)O)OCC1c2ccccc2-c2ccccc21 2267385327 SFGAJKIAOBMLFH-UHFFFAOYSA-N 514.340 1.644 50 10 KDGE CN(C)c1ccc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 103750873 FPWULITWIFRHDS-ASIDMNOUSA-N 538.481 1.546 50 10 KDGE COC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC)NC(=O)OC(C)(C)C 136929438 GAZAMNFVEISLQY-VGWMRTNUSA-N 610.752 1.510 50 10 KDGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 254698306 DLALTQWXCMULER-UHFFFAOYSA-N 571.568 1.822 50 10 KDGE CC1(C)O[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@@H](OCC(=O)NNC(=O)c3ccc4ccccc4c3O)[C@@H]2O1 1565536147 LVGQMCIFQGGCOD-JIHPZKSYSA-N 502.520 1.720 50 10 KDGE CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)NN 1073287517 WSDNILYHGWPGII-VQTJNVASSA-N 531.614 1.417 50 10 KDGE Cc1cc(C)cc(-n2nnn([C@H]3C/C(=N/NC(=O)Cn4cc([N+](=O)[O-])nc4C)[C@@H]4OC[C@H]3O4)c2=S)c1 1074673845 DULRDRFDFXABOY-BMEWFXEXSA-N 513.540 1.687 50 10 KDGE COc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC 1084280037 SHSQSOKEFAKHEV-QHCPKHFHSA-N 572.665 1.918 50 10 KDGE COCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 100179966 WGKBDTMRNZXEOX-UHFFFAOYSA-N 541.218 1.582 50 10 KDGE NS(=O)(=O)c1ccc(-c2ccc(C=NNC(=O)C(=O)NN=Cc3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)o2)cc1 254762529 GBHOPCPBXATGHS-UHFFFAOYSA-N 584.592 1.102 50 10 KDGE Cc1cc(I)ccc1NC(=O)C(C#N)=CN(CCN(C)C)[C@H]1CCS(=O)(=O)C1 2325406397 CPXAWPJNXHVNAE-KRWDZBQOSA-N 516.405 1.996 50 10 KDGE O=C(NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1I 13630132 DJHIMVBVBQAEOA-LLVKDONJSA-N 512.329 1.568 50 10 KDGE CCOC(=O)COc1ccc(C=NNC(=O)C(=O)NN=Cc2ccc(OCC(=O)OCC)c(OC)c2)cc1OC 252613932 JEYFHXXIRNHFMW-UHFFFAOYSA-N 558.544 1.188 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc(OC)c1OC(C)=O 254310766 VZFVIBFHMWSXTC-ZDUSSCGKSA-N 527.542 1.313 50 10 KDGE CC=C1NC(=O)[C@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O 2059975128 OHRURASPPZQGQM-NKCQOXBVSA-N 540.708 1.430 50 10 KDGE C[C@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)c(=O)c23)C1 1860770111 UAEIKOMTIUENLF-ZDUSSCGKSA-N 503.606 1.294 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 575338822 YPCKPOWJKPVJRQ-DCMXKMLTSA-N 561.971 1.248 50 10 KDGE CO[C@@H]1C[C@@H]2C=C[C@H]3C[C@H]4O[C@@]2(C(C)=C[C@@H]2COC(=O)CCC5=C(C=COC[C@H](O)[C@@H]2OC1=O)C(=O)OC5=O)[C@H]3[C@H](O)[C@@H]4C 2058696823 UGSGHHXIPUAOBJ-JKQBKBQCSA-N 614.644 1.444 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1Cl)C=2C(=O)NCc1ccccc1 1080323707 MYCVSSDUHXYEOU-FQEVSTJZSA-N 506.971 1.432 50 10 KDGE CCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br 12570668 LXKARQFZQGDCOO-UHFFFAOYSA-N 511.192 1.956 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 575627576 YPCKPOWJKPVJRQ-BGYATENPSA-N 561.971 1.248 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(OC)cc1 1080323692 KJBAUIHVYNBRSK-OAQYLSRUSA-N 518.551 1.118 50 10 KDGE O=S(=O)(CI)Nc1c(I)ncnc1I 1884880280 XWRFXOZCXQSIGH-UHFFFAOYSA-N 550.885 1.820 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc([N+](=O)[O-])cc1 254489142 QZKNXBPXYGICJA-LJQANCHMSA-N 519.495 1.717 50 10 KDGE CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1 1860771375 TXXMGJBIUBANFH-UHFFFAOYSA-N 511.585 1.837 50 10 KDGE CC(=NNC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)NC2CC2)cc1 2297635227 RPHPHPDYDUCPPQ-UHFFFAOYSA-N 519.630 1.961 50 10 KDGE CS(=O)(=O)SCCNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NC(=O)CCCCCN 72130150 MLCQMLKTXARGRR-APSVEGKFSA-N 736.040 1.488 50 10 KDGE in-vitro C[C@@H](C(=O)NNC(=O)CCN1C(=O)c2ccccc2C1=O)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1860771832 JASGHCLEIPXGPR-KGLIPLIRSA-N 507.572 1.978 50 10 KDGE COc1ccc(CCNC(=O)C(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1OC 1084480638 HRKMAPHSAQUFEX-NRFANRHFSA-N 512.563 1.187 50 10 KDGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@H]2C1 2279911919 DDJKIRIKIVYFKB-OYWVLEMYSA-N 505.362 1.204 50 10 KDGE Cc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1I 100318558 DVJSQUOMKZQMED-ZDUSSCGKSA-N 526.356 1.877 50 10 KDGE O=C(Cn1nnc(-c2ccccc2Cl)n1)NN=Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1 252633936 WIMRBWLHOZZDLL-UHFFFAOYSA-N 555.983 1.725 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](I)[C@H](C)O1 254077989 PDQGEKGUTOTUNV-FXUJMYPFSA-N 653.422 1.444 50 10 KDGE N=c1nc(O)n([C@@H]2CS[C@H](CSSC[C@@H]3O[C@@H](n4cc(F)c(=N)nc4O)CS3)O2)cc1F 2333223828 UGUCHLLKYOAVNO-WRWGMCAJSA-N 524.622 1.986 50 10 KDGE O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21)c1cccc(C(=O)N/N=C2/C(=O)N(CN3CCOCC3)c3ccccc32)c1 150344460 XLUYZJUDJSCSNH-CRHVBUSDSA-N 650.696 1.227 50 10 KDGE N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 217004336 MMTBSVXSDSDXJN-YPKPFQOOSA-N 525.996 1.466 50 10 KDGE CC(C)(C)OC(=O)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CBr 1857791957 NJDWEAZOLRKHDT-UHFFFAOYSA-N 761.745 1.665 50 10 KDGE C[C@@H]1NN(c2ccccc2)[C@H](Cl)[C@@H]1[C@@H]1N[C@H](C(=O)O)[C@H]2C(=O)N(CCNCc3ccccc3)C(=O)[C@H]21 1088594256 HNVFUMPGXHJERM-OQUDRNAVSA-N 512.010 1.397 50 10 KDGE CS(=O)(=O)N(CC(=O)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl 13144994 RTEHKIUERDYXQC-UHFFFAOYSA-N 508.984 1.494 50 10 KDGE O=C(/C=C\c1ccc(S(=O)(=O)NCc2ccco2)cc1)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 102998881 GOFPOMASFGISOR-FLIBITNWSA-N 574.637 1.253 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(OC)cc1 109004939 FFEMOERUAWVSMX-PRWBYUBPSA-N 518.551 1.118 50 10 KDGE COc1ccc(OC)c(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c1 1083891195 PDWMDHKHTWYURC-NRFANRHFSA-N 548.618 1.294 50 10 KDGE COCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O 504256867 PAOGOXGDGABPSC-VXNXHJTFSA-N 525.411 1.439 50 10 KDGE CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O 644163917 VTVUYFFDQHWCTJ-KOVSNXQUSA-N 680.249 1.766 50 10 KDGE COc1ccc(OC)c(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(OC)ccc2OC)C=3C#N)c1 254395434 LXLGTGPJMIONQL-HSZRJFAPSA-N 502.552 1.896 50 10 KDGE N[C@@H](CCC(=O)N(C(=O)[C@@H](N)CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)[C@@H](C(=O)O)c1ccccc1)C(=O)O 150487730 VESKBLGTHHPZJF-QNWVGRARSA-N 787.484 1.786 50 10 KDGE C[C@H](CC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423496 YNBZSFXOOLVHBX-QGZVFWFLSA-N 529.637 1.764 50 10 KDGE O=C1CN(S(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)CCN1CCBr 2364205149 JHIGPONEJNLEPM-UHFFFAOYSA-N 500.415 1.712 50 10 KDGE CC(=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)c1c(O)[nH]c(=O)sc1=O 2320892106 STVHFIZFYXXOGT-UHFFFAOYSA-N 556.398 1.989 50 10 KDGE COc1cc(/C=N/Nc2nnc(SCC(=O)NNC(=O)c3ccc(F)cc3)[nH]2)cc([N+](=O)[O-])c1O 20923712 MDDJYQZCVMIKJF-ODCIPOBUSA-N 504.460 1.566 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Br 2338852654 QMMPEEUZUDHDSC-HZPDHXFCSA-N 507.428 1.323 50 10 KDGE CCOc1cc(/C=N/NC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)ccc1O 58992090 OXDPMKUUKCBPEJ-ZVBGSRNCSA-N 502.469 1.822 50 10 KDGE CS(=O)(=O)SCCNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NC(=O)CCCCCN 72130149 MLCQMLKTXARGRR-GYKHTSFTSA-N 736.040 1.488 50 10 KDGE in-vitro CCOC(=O)c1ccc(OCC(=O)NNC(=O)c2ccc(C(=O)NNC(=O)COc3ccc(C(=O)OCC)cc3)cc2)cc1 100141147 DRDMGMDRSFNZAX-UHFFFAOYSA-N 606.588 1.720 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 1085210881 YPCKPOWJKPVJRQ-PZFSKNLTSA-N 561.971 1.248 50 10 KDGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(F)c(B(O)O)cc1Cl 2282971691 GLMQWYMZQRNSLR-UHFFFAOYSA-N 503.764 1.651 50 10 KDGE CC(=NNC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)c1ccc(OC(=O)c2ccccc2)cc1 254505691 OQWFGMHPUMKPKY-UHFFFAOYSA-N 531.533 1.438 50 10 KDGE O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)Nc2ccc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)cc2)C1 100839274 YWSJQAAGPBQIBJ-LVEBTZEWSA-N 531.534 1.068 50 10 KDGE COc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(OC)c1 1084549411 IVZRECRLEVYVLL-DEOSSOPVSA-N 572.665 1.918 50 10 KDGE CCN(CC)Cc1c(C(=O)NN=Cc2cccc(I)c2)nnn1-c1nonc1N 3664077 YJGJCKHJLUKQIB-UHFFFAOYSA-N 509.312 1.443 50 10 KDGE O=C(NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1 1083984648 JGNFGJLDZQJECB-UHFFFAOYSA-N 505.356 1.626 50 10 KDGE CS(=O)(=O)SCCNC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)CCCCCN 1085216835 MLCQMLKTXARGRR-SGDZTBBFSA-N 736.040 1.488 50 10 KDGE Nc1nc2ccc(CN(C(=O)CBr)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1 62625022 WQQZMTLUQMKEPJ-KRWDZBQOSA-N 560.361 1.481 50 10 KDGE in-vitro CN1C(=O)[C@@]23SS[C@@]1(C)C(=O)N2[C@@H]1Nc2ccccc2[C@]1([C@]12c4ccccc4N[C@@H]1N1C(=O)[C@@]4(C)SS[C@@]1(C(=O)N4C)[C@H]2O)[C@H]3O 257446091 IMGTYEJTVRXGLW-IHAGWXEJSA-N 696.858 1.331 50 10 KDGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)cc1Cl 1084047174 LQYSPVNHKBKWCW-HXUWFJFHSA-N 553.037 1.939 50 10 KDGE COc1ccc2c(c1)/C(=N/NC(=O)CCCCC(=O)N/N=C1/C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 38180282 PFPCGCKSJUBRFS-UEUMJKGWSA-N 520.546 1.558 50 10 KDGE COc1ccc2c(c1)C[C@@H](C=NNC(=O)c1nnn(-c3nonc3N)c1CN1CCCC[C@H]1C)CC2=O 254501862 WNZKHNLMMHQMHK-HUUCEWRRSA-N 507.555 1.776 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(C)cc1C 1080323730 SZRDMPTZVSJDTJ-QFIPXVFZSA-N 516.579 1.726 50 10 KDGE CC(=NNC(=O)CSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N)c1ccc2c(c1)OCO2 1084057913 XUGSZQLBOUBHJZ-UHFFFAOYSA-N 500.453 1.837 50 10 KDGE COc1ccc(OC)c(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c1 1083891196 PDWMDHKHTWYURC-OAQYLSRUSA-N 548.618 1.294 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NNC(=O)C2CCC2)n[nH]1 1084001992 XTVKQRUFDMIJIW-UHFFFAOYSA-N 538.638 1.621 50 10 KDGE COc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1I 100081269 NGNNHOFXNFGZTM-UHFFFAOYSA-N 530.300 1.923 50 10 KDGE CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCCSS(C)(=O)=O 504652233 AYKDOVQYTOIIIG-LXZJYRNTSA-N 609.837 1.701 50 10 KDGE C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1 725415438 BNKHPUKLXFGAEK-UHFFFAOYSA-N 749.804 1.943 50 10 KDGE CC(C)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 888086913 PAGAOQLHMRBQFV-LWQYYNMXSA-N 854.871 1.178 50 10 KDGE O=C([C@@H](Br)CBr)N1CCN(C(=O)[C@@H](Br)CBr)CC1 1676380 CGZSLBXPAHCYSA-YUMQZZPRSA-N 513.850 1.974 50 10 KDGE CC(C)[C@@H](C(=O)NC(=O)CN)N(C(=O)C[C@H]1C=CCN2C(=O)CC[C@@H]([C@@H](NCc3ccccc3)c3ccccc3)C(=O)N12)[C@H](CCCN=C(N)N)C(=O)CCl 195808674 UDECRCRDXDVMFB-GBAVIBSTSA-N 778.355 1.513 50 10 KDGE COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(OC)c(OC)c(OC)c2)C=3C#N)cc(OC)c1OC 254710763 GULJEKPGMXGHTB-QHCPKHFHSA-N 562.604 1.913 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(OC)cc1 254481680 HFGYDWXJEXGWNK-HXUWFJFHSA-N 506.515 1.249 50 10 KDGE CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCCCCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 253387594 ARKQXVXODZTGBM-MZSWFSNMSA-N 505.568 1.521 50 10 KDGE ICCOCCOCCOCCOCCOCCI 108192754 MPPLJJPBTFIPCP-UHFFFAOYSA-N 502.127 1.939 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccccc1C 1080323696 LSFQATVUEHNYLA-OAQYLSRUSA-N 502.552 1.418 50 10 KDGE CCOc1cc(C=NNC(=O)c2nonc2C(=O)NN=Cc2cc(OCC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O 1084146311 IOHIDMOIXHFFDU-UHFFFAOYSA-N 572.447 1.622 50 10 KDGE O=C(O)COc1c(I)cc(/C=N/NC(=O)CN2CCOCC2)cc1I 103864733 FHYCRMUKNWQSTJ-CNHKJKLMSA-N 573.125 1.142 50 10 KDGE CC(=NNC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 2297635203 DFWZIOHSPOPHOD-UHFFFAOYSA-N 562.699 1.456 50 10 KDGE N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866902785 LWPWCXAFJCRJFK-GGAORHGYSA-N 543.671 1.298 50 10 KDGE CC(C)[C@@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N(c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)[C@@H](CCCNC(N)=O)C(N)=O 2333328781 UBKDHGGRAYVBDE-FREGXXQWSA-N 739.739 1.418 50 10 KDGE Cc1c(C(=O)N/N=C/c2cc(I)cc(I)c2O)nnn1-c1nonc1N 33353340 SCYBOHFOHOJUJC-HAVNEIBRSA-N 580.084 1.220 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(C)c(C)c1 1080323744 XAKUNHGDDDEEGM-QHCPKHFHSA-N 546.605 1.735 50 10 KDGE O=C(NN/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)C(=O)NN/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 105914863 ZCIPILPNFQEOJN-UHFFFAOYSA-N 604.670 1.899 50 10 KDGE CCn1nc(C(=O)NNS(=O)(=O)c2cc(C=CC(=O)O)cc(OC)c2OC)c2ccccc2c1=O 2042434784 ODWDYEMIVBAZJJ-UHFFFAOYSA-N 502.505 1.155 50 10 KDGE C[C@@H](CC(=O)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423952 XHNANZHZQJPARK-KBPBESRZSA-N 519.623 1.751 50 10 KDGE CN(C)S(=O)(=O)N1CCC(O[C@](C)(CI)CNC(=O)OC(C)(C)C)CC1 2278335114 CVHINLBBIJDVGR-MRXNPFEDSA-N 505.419 1.992 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 1848435327 YPCKPOWJKPVJRQ-NUEDXGJPSA-N 561.971 1.248 50 10 KDGE CN(C)S(=O)(=O)N1CCC(O[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2I)CC1 2278334812 GMMWHIVORPGTES-KGLIPLIRSA-N 503.403 1.697 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc2c(c1)OCO2 252668017 DRHFDSZOMIISJJ-OAQYLSRUSA-N 517.519 1.358 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 306122756 YPCKPOWJKPVJRQ-XMAKMXSVSA-N 561.971 1.248 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 72131045 YPCKPOWJKPVJRQ-XITUYBAUSA-N 561.971 1.248 50 10 KDGE CC(=O)OC/C(=N\NC(N)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\NC(N)=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 1775972889 ALYWZZZFYLAFEN-NPHVWVTMSA-N 514.583 1.247 50 10 KDGE O=S1(=O)C[C@H](Cl)[C@H](NC(=S)Nc2ccc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)cc2)C1 100839269 YWSJQAAGPBQIBJ-IGQOVBAYSA-N 531.534 1.068 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(S[C@@H](C)C(=O)NNC(=O)C(C)C)[nH]1 253567557 KEQKWBAVKGEHJY-YSGZUTGPSA-N 540.654 1.865 50 10 KDGE CCOC(=O)C1=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(C(=O)OC)cc1 95696374 SMBKNCXNIYPBFF-NNVROAHOSA-N 545.573 1.474 50 10 KDGE COc1ccc(C=NNc2nc(S[C@H](C)C(=O)NNC(=O)C3CCC3)n[nH]2)cc1OCn1cccn1 1084137128 ANLIADOCSYSZGV-CQSZACIVSA-N 513.584 1.920 50 10 KDGE CCN(CC)C(=O)CNS(=O)(=O)c1ccccc1C(=O)NN=Cc1cc([N+](=O)[O-])cc(OC)c1O 254509226 AEMHJIOPAKCKJT-UHFFFAOYSA-N 507.525 1.220 50 10 KDGE COc1ccc(C(C)=NNC(=O)Cn2c(=NCCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1 2328615247 GJNGYLURUFGQQL-UHFFFAOYSA-N 503.563 1.059 50 10 KDGE COC(=O)CCC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br 12500841 KBWMKILROUZNKS-UHFFFAOYSA-N 511.192 1.874 50 10 KDGE O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1 103535885 JGNFGJLDZQJECB-DJKKODMXSA-N 505.356 1.626 50 10 KDGE COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC(C)C)cc2)S(C)(=O)=O)cc1OC 1084083093 GBPIQWIAFKFJEK-UHFFFAOYSA-N 506.581 1.524 50 10 KDGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCn2c(CBr)nnc2C1 2171785444 WFUQQQVWQJFWED-GOSISDBHSA-N 500.350 1.343 50 10 KDGE Cc1nc(I)c(I)n1-c1ncc(Br)cc1B(O)O 2223612347 ZDXGVBXWFHOWFG-UHFFFAOYSA-N 533.698 1.227 50 10 KDGE COCCNC(=O)C(C#N)=Cc1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)c1 2314738207 LRJRAGBNIVOFPZ-UHFFFAOYSA-N 522.470 1.865 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(OC)cc1 254481679 HFGYDWXJEXGWNK-FQEVSTJZSA-N 506.515 1.249 50 10 KDGE COc1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084522450 ORCLWTREBNOBTQ-DEOSSOPVSA-N 542.639 1.909 50 10 KDGE C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NNC(=O)CCN4C(=O)c5ccccc5C4=O)c(=O)c23)C1 1860771834 JASGHCLEIPXGPR-ZIAGYGMSSA-N 507.572 1.978 50 10 KDGE Cc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c1C 254307103 DXPYMIUPZDEUPY-JOCHJYFZSA-N 516.620 1.894 50 10 KDGE COC(=O)c1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(C(=O)OC)cc2)C=3C(=O)OC(C)C)cc1 252676897 XUEWSHYJHZGAKK-JOCHJYFZSA-N 559.600 1.862 50 10 KDGE O=C(NCCNS(=O)(=O)c1ccc(B(O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 2247942686 YKDYDRGPDOGGLL-UHFFFAOYSA-N 500.769 1.837 50 10 KDGE Cc1cc(C)cc(-n2nnn([C@H]3CC(=NNC(=O)Cn4cc([N+](=O)[O-])nc4C)[C@H]4OC[C@H]3O4)c2=S)c1 254826021 DULRDRFDFXABOY-QKLQHJQFSA-N 513.540 1.687 50 10 KDGE COc1cc(/C=N/NC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c([N+](=O)[O-])cc1O 104769642 IEMDILOLPRBYEO-IFRROFPPSA-N 533.439 1.340 50 10 KDGE O=C(NN=Cc1cccnc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084019557 ARNJIVFKLGMENT-JOCHJYFZSA-N 513.601 1.296 50 10 KDGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B(O)O)cc2Cl)CCN1C(=O)OC(C)(C)C 2282360275 AOLCWSASIJOZFE-UHFFFAOYSA-N 519.813 1.413 50 10 KDGE C[C@@H](CC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423495 YNBZSFXOOLVHBX-KRWDZBQOSA-N 529.637 1.764 50 10 KDGE Cc1cccc(C)c1N(CC(=O)NN=Cc1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O 254800911 NIMAACYYSYMQOQ-JOCHJYFZSA-N 516.620 1.894 50 10 KDGE O=C(NN=Cc1cccnc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084019558 ARNJIVFKLGMENT-QFIPXVFZSA-N 513.601 1.296 50 10 KDGE C[C@@H](C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)O)C(=O)OC(=O)c1ccccc1 584577477 CINGSXMPGGYOJI-LIRRHRJNSA-N 559.539 1.913 50 10 KDGE CO[C@@H]1CN(S(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)[C@@H](CBr)[C@H]1OC 2233347837 LEMSAUKGFNSVPE-GVDBMIGSSA-N 503.415 1.748 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@H](OC(C)=O)C(C(=O)OC)=CCC[C@]1(C)O[C@@H]21 2333262866 MSWKJHPZUAQCMP-NGUCGDNSSA-N 500.928 1.357 50 10 KDGE COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(OC)c(O)c(OC)c2)C=3C#N)cc(OC)c1O 254522437 GJQVZYRTGLTMHA-OAQYLSRUSA-N 534.550 1.307 50 10 KDGE CC(=NNC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)c1ccc(OCc2ccccc2F)cc1 254820883 IWXVHNKYVAXKSY-UHFFFAOYSA-N 535.540 1.937 50 10 KDGE CCC(=O)OC[C@@H]1O[C@H](n2cc(I)c(O)nc2=O)[C@@H](Br)[C@@H]1OC(=O)CC 504391865 ALKHNQFAZQXDGL-VVHPZPEWSA-N 545.124 1.489 50 10 KDGE biogenic COc1ccc(N([C@H](C)C(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1 1084450908 UMLLIFWOPKZMDP-MRXNPFEDSA-N 505.553 1.745 50 10 KDGE CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 2296848670 RQRZZJDAVHTRCV-OAQYLSRUSA-N 539.639 2.000 50 10 KDGE C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C[C@H](C)O1 33353536 JEIDGTUUMDAEHN-OALUTQOASA-N 564.686 1.734 50 10 KDGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282721011 JRWLDGXSLJIJDS-INIZCTEOSA-N 529.877 1.481 50 10 KDGE COc1ccc(/C=N/Nc2nc(S[C@@H](C)C(=O)NNC(=O)C(C)C)n[nH]2)cc1OCn1cccn1 59880170 SDUCZVGXVQMZDS-HYLGSWLWSA-N 501.573 1.776 50 10 KDGE CN1C(=O)[C@@]23SS[C@@]1(C)C(=O)N2[C@@H]1Nc2ccccc2[C@]1([C@]12c4ccccc4N[C@@H]1N1C(=O)[C@@]4(C)SS[C@@]1(C(=O)N4C)[C@H]2O)[C@@H]3O 257446093 IMGTYEJTVRXGLW-QQNPIATASA-N 696.858 1.331 50 10 KDGE Cc1cc(O)nc(SCC(=O)NNC(=O)c2ccc3cc(C(=O)NNC(=O)CSc4nc(C)cc(O)n4)ccc3c2)n1 105335229 XNTATQZENJWUGI-UHFFFAOYSA-N 608.662 1.554 50 10 KDGE COCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O 169746723 PAOGOXGDGABPSC-SGNDLWITSA-N 525.411 1.439 50 10 KDGE investigational C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O 1776010629 OHRURASPPZQGQM-CGAGFVOZSA-N 540.708 1.430 50 10 KDGE O=C(NN/C=C1\C(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)c2ccccc21)c1ccccn1 6237722 PUSUOELCUBSBIM-XLNRJJMWSA-N 533.566 1.565 50 10 KDGE CNc1c(I)cc(/C=N/NC(=O)CN2CCOCC2)cc1I 103864115 SOTDQNANDJSDGL-QGMBQPNBSA-N 528.132 1.720 50 10 KDGE CC1=CC(=O)/C(=C(\C)NNC(=O)CCCCCCC(=O)NN/C(C)=C2/C(=O)C=C(C)OC2=O)C(=O)O1 135684940 OXKMGCUGLQFDNN-BMJUYKDLSA-N 502.524 1.176 50 10 KDGE CC(=NNC(=O)c1ccc(NN=C(C)c2ccc(S(N)(=O)=O)cc2)cc1)c1ccc(S(N)(=O)=O)cc1 254380628 HSEGMAJNTDDSSD-UHFFFAOYSA-N 528.616 1.972 50 10 KDGE O=C(CI)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 33687230 DNXDWMHPTVQBIP-GRDNDAEWSA-N 510.442 1.940 50 10 KDGE in-vitro O=C(NN=Cc1cccc2c1OCCO2)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084576244 GNROXPFIBJWIFE-HSZRJFAPSA-N 570.649 1.672 50 10 KDGE CCN(CC)CCNC(=O)c1ccc(N2C[C@H](C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1 1872962475 UJGYLMNVVAXJJB-DHIUTWEWSA-N 549.676 1.888 50 10 KDGE CC(=O)O[C@H]([C@H](O)C=O)[C@H](OC(C)=O)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C 207100861 PYGIMOKQSQTVMY-ZFFYZDHPSA-N 502.636 1.347 50 10 KDGE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCSSCCC(=O)ON1C(=O)CCC1=O 97978829 LBEDTGQHCFODEH-FHSNZYRGSA-N 504.656 1.207 50 10 KDGE in-vitro O=C(CCCCCCCC(=O)NNC(=O)CNC(=O)C1CCCCC1)NNC(=O)CNC(=O)C1CCCCC1 100102616 IGCIFZQDMZTIAE-UHFFFAOYSA-N 550.701 1.405 50 10 KDGE CS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 72130452 RIKWYYNURUQHAI-JXALWOEJSA-N 607.865 1.874 50 10 KDGE in-vitro COC(=O)C1=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc([N+](=O)[O-])cc1 33916849 KUSIJPPQLMNZSA-WAFWZSCLSA-N 505.468 1.327 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)c(OC)c1 254819282 LUFGPZBSLAVJCI-OAQYLSRUSA-N 521.551 1.329 50 10 KDGE O=C(Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 1084564655 IVHNAVRCMDRCKI-UHFFFAOYSA-N 544.418 1.937 50 10 KDGE N#C/C=C/c1cc(CO)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(CO[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1 1848438465 DWFFWUPNMIBUMD-UBGRFTKZSA-N 574.550 1.273 50 10 KDGE O=C(N[C@@H](CB(O)O)C(=O)O)c1cc(I)cc(I)c1I 2161080692 YTNKKQBQODTUNX-ZETCQYMHSA-N 614.708 1.156 50 10 KDGE CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)NCCSS(C)(=O)=O 504652231 AYKDOVQYTOIIIG-DOADOZAASA-N 609.837 1.701 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(OC)cc1 1080323668 FFEMOERUAWVSMX-OAQYLSRUSA-N 518.551 1.118 50 10 KDGE N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866902786 LWPWCXAFJCRJFK-GMAHTHKFSA-N 543.671 1.298 50 10 KDGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@H]2C1 2279905725 JPOMNUPRHIALHJ-JQFCIGGWSA-N 501.399 1.502 50 10 KDGE COCCO[C@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](CO)O[C@@H]1n1ccc(O)nc1=O 1911531300 LGIQOBKWDIBJQN-GKXKVECMSA-N 540.689 1.815 50 10 KDGE COc1cccc(C=NNC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)c1OC(=O)c1ccccc1 254408641 LJVZGPDCNUDHJP-UHFFFAOYSA-N 547.532 1.056 50 10 KDGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c1OCc1ccc(F)cc1 254623686 GUAJHAWYJGQHJN-UHFFFAOYSA-N 509.502 1.785 50 10 KDGE O=C(NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1I 13630135 DJHIMVBVBQAEOA-NSHDSACASA-N 512.329 1.568 50 10 KDGE CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c2ccc(S(C)(=O)=O)cc2)cc1 72399844 NTEBOBDBTQMWKF-IYWMVGAKSA-N 585.503 1.477 50 10 KDGE in-vitro COC(=O)[C@@H]1O[C@@H](OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848435625 UUUVKPPGQNGBDP-MOMTYUIHSA-N 681.431 1.197 50 10 KDGE N#CC(=Cc1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 2296732247 MMHVPXBBWLTFBW-FQEVSTJZSA-N 518.599 1.231 50 10 KDGE C[C@@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)CCCN4C(=O)c5ccccc5C4=O)c(=O)c23)C1 1860770158 VULNVWVDGQNZQO-CQSZACIVSA-N 507.572 1.807 50 10 KDGE C[C@H](CC(=O)NCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423273 MONHVXFFMRAKSK-OAQYLSRUSA-N 617.743 1.797 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CBr)C[C@H]3O[C@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 575415970 KQRWYZDETCDVGB-JZMRWXSASA-N 606.422 1.404 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCCS(=O)(=O)CCBr 2338846028 WHFRUVOIYLPGQU-UHFFFAOYSA-N 509.444 1.572 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@@H]2C1 2279910759 YHCDFLMFROVJPB-FHLIZLRMSA-N 501.399 1.646 50 10 KDGE CCOC(=O)c1nnn(-c2nonc2N=Nc2nonc2-n2nnc(C(=O)OCC)c2CCl)c1CCl 2296650865 WWOMLVIZXUEZHL-UHFFFAOYSA-N 541.272 1.860 50 10 KDGE CN(C)S(=O)(=O)N1CCC(O[C@@](C)(CI)CNC(=O)OC(C)(C)C)CC1 2278335113 CVHINLBBIJDVGR-INIZCTEOSA-N 505.419 1.992 50 10 KDGE Cc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1I 100318553 DVJSQUOMKZQMED-CYBMUJFWSA-N 526.356 1.877 50 10 KDGE C[C@H](C(=O)NNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)n1cnc2sc3c(c2c1=O)CCCC3 1860771615 BLWDJTMSDCXOHN-CYBMUJFWSA-N 503.606 1.609 50 10 KDGE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=N/N(C(C)=O)c1nnc2c3ccccc3n(C(C)=O)c2n1)OC(C)=O 1078355433 MIAWEQIAPXROMC-YVMBEZDYSA-N 656.605 1.268 50 10 KDGE CC(=O)OC[C@H]1O[C@H](N=C=S)[C@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 32107311 SXMZHRNHLYRYHP-NNIGNNQHSA-N 512.453 1.538 50 10 KDGE CS(=O)(=O)SCCNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)CCCCCN 150664260 MLCQMLKTXARGRR-MGQBIDJDSA-N 736.040 1.488 50 10 KDGE in-vitro CCCOC(=O)c1ccc(OCC(=O)NNC(=O)CCCC(=O)NNC(=O)COc2ccc(C(=O)OCCC)cc2)cc1 100137051 VDFDMBPRFXXKNA-UHFFFAOYSA-N 600.625 1.743 50 10 KDGE COc1ccc(C=NNc2nc(S[C@H](C)C(=O)NNC(=O)C(C)C)n[nH]2)cc1OCn1cccn1 1084579771 SDUCZVGXVQMZDS-CQSZACIVSA-N 501.573 1.776 50 10 KDGE O=C(O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCSSc1ccccn1 2049382391 LJIPSHBQQWDFHT-UHFFFAOYSA-N 594.749 1.919 50 10 KDGE CN1CCN(Cc2c(C(=O)NN=Cc3ccc(OCc4ccccc4)cc3)nnn2-c2nonc2N)CC1 254812840 BWHRIBYFUMYJSL-UHFFFAOYSA-N 516.566 1.323 50 10 KDGE COc1ccc(C=NOCC(=O)NN=C2C(=O)N(CN3CCN(C)CC3)c3ccc(Br)cc32)cc1 254759499 SZKPMGBYXTXMHC-UHFFFAOYSA-N 543.422 1.880 50 10 KDGE CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1([C@]12c4ccccc4N[C@@H]1N1C(=O)[C@@]4(C)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O 261501907 IMGTYEJTVRXGLW-YDWCGCDESA-N 696.858 1.331 50 10 KDGE O=C(NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc(C(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 105438951 SKKZYMQBQORECY-UHFFFAOYSA-N 582.398 1.469 50 10 KDGE N#C[C@@H](C(=NNC(=O)C(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 254901768 LLNYYSIDYCHZAK-HNNXBMFYSA-N 522.459 1.830 50 10 KDGE COc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1I 100318514 YRHMMAMLMYIEAJ-LBPRGKRZSA-N 542.355 1.577 50 10 KDGE O=C([C@H](Br)CBr)N1CCN(C(=O)[C@@H](Br)CBr)CC1 1676378 CGZSLBXPAHCYSA-OCAPTIKFSA-N 513.850 1.974 50 10 KDGE CCCN(CCC)Cc1c(C(=O)NN=Cc2c(OC)cc(OC)cc2OC)nnn1-c1nonc1N 254743045 JFSBCPUFKWTNPB-UHFFFAOYSA-N 501.548 1.644 50 10 KDGE COc1ccc2c(c1)C(=NNC(=O)CC(=O)NN=C1C(=O)N(C(C)C)c3ccc(OC)cc31)C(=O)N2C(C)C 1772720654 QVWJMPFUOGGVMT-UHFFFAOYSA-N 534.573 1.945 50 10 KDGE O=C(N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 103750890 LXOKJQSDNLHRIL-DPCVLPDWSA-N 622.555 1.087 50 10 KDGE CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)NCCSS(C)(=O)=O 108860446 AYKDOVQYTOIIIG-XSYGEPLQSA-N 609.837 1.701 50 10 KDGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](CS)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3 504206606 VEBXNNBRQBCJCK-JXLCDXROSA-N 572.677 1.913 50 10 KDGE biogenic COc1ccc(CCNC(=O)C(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1OC 1084480639 HRKMAPHSAQUFEX-OAQYLSRUSA-N 512.563 1.187 50 10 KDGE O=C(NCCNS(=O)(=O)c1ccc(Cl)c(B(O)O)c1)OCC1c2ccccc2-c2ccccc21 2247882212 LLXFYCRUYRBKKU-UHFFFAOYSA-N 500.769 1.837 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccccc1C 1080323695 LSFQATVUEHNYLA-NRFANRHFSA-N 502.552 1.418 50 10 KDGE CC(=NNC(=O)c1[nH]n[n+](-c2nonc2N)c1CSc1nc2ccccc2o1)c1ccc(-n2cnnn2)cc1 254346199 BQOPNDZTWYNVCD-UHFFFAOYSA-O 544.541 1.215 50 10 KDGE CS(=O)(=O)SCCNC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NC(=O)CCCCCN 504807734 MLCQMLKTXARGRR-VVEDBRRQSA-N 736.040 1.488 50 10 KDGE in-vitro CCc1nc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)s1 2282454995 USCKUHNQHYSREL-UHFFFAOYSA-N 500.427 1.313 50 10 KDGE COc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)N/N=C/c2ccc(N(C)C)cc2)c1 606630049 LXAJFWRTEHZACV-VULFUBBASA-N 504.551 1.402 50 10 KDGE OB(O)c1cnc(Oc2c(I)cc(Cl)cc2I)nc1 2231665150 OCSSKJNKOBYCHE-UHFFFAOYSA-N 502.242 1.811 50 10 KDGE Cc1sc(C)c(S(=O)(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1B(O)O 2247946139 FSVYHHVSKVCLKL-UHFFFAOYSA-N 500.407 1.862 50 10 KDGE CO[C@H]1[C@@H](CBr)N(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)C[C@H]1OC 2233347174 HLCMJNRWKUHUGR-OAFZBRQQSA-N 507.378 1.450 50 10 KDGE CCCN(CCC)Cc1c(C(=O)N/N=C/c2c(OC)cc(OC)cc2OC)nnn1-c1nonc1N 20037904 JFSBCPUFKWTNPB-WYMPLXKRSA-N 501.548 1.644 50 10 KDGE Cc1ccc(S(=O)(=O)N[C@H](Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(=O)NN)cc1 35657538 OZCKOCVBECOJJR-JOCHJYFZSA-N 503.602 1.951 50 10 KDGE Cc1sc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c1B(O)O 2282740017 SNSXBCNWUBBQNG-UHFFFAOYSA-N 519.451 1.438 50 10 KDGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 1873778026 ZSUHECDGAPJCBO-MRXNPFEDSA-N 508.000 1.751 50 10 KDGE O=C(CCN1C(=O)c2ccccc2C1=O)NNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O 1860771227 NJFNWECRSZOTEH-UHFFFAOYSA-N 501.524 1.959 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@H](OC(C)=O)C(C(=O)OC)=CCC[C@@]1(C)O[C@H]21 2333262868 MSWKJHPZUAQCMP-YUBCAGDTSA-N 500.928 1.357 50 10 KDGE CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCCN(S(=O)(=O)CI)C1 2176676077 BLMBUQDJKLNLPF-UONOGXRCSA-N 515.414 1.936 50 10 KDGE CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)c1 2296848669 RQRZZJDAVHTRCV-NRFANRHFSA-N 539.639 2.000 50 10 KDGE O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C1/C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 27519894 UOJYENCBCSSKRF-QCWLDUFUSA-N 514.494 1.984 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1cccc(C)c1 1080323665 FEMQQMLSXUCORJ-NRFANRHFSA-N 502.552 1.418 50 10 KDGE O=C(NN=Cc1cccc2c1OCCO2)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084576245 GNROXPFIBJWIFE-QHCPKHFHSA-N 570.649 1.672 50 10 KDGE C[C@H]1CCc2c(sc3ncn(CC(=O)NNC(=O)CCCN4C(=O)c5ccccc5C4=O)c(=O)c23)C1 1860770157 VULNVWVDGQNZQO-AWEZNQCLSA-N 507.572 1.807 50 10 KDGE COC(=O)[C@H](I)CNS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 1942090260 UWGRMLBKHXQRHF-CQSZACIVSA-N 508.334 1.349 50 10 KDGE COc1ccc(B(O)O)cc1S(=O)(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2282360910 JMAMJWRBXDRIIT-UHFFFAOYSA-N 526.376 1.514 50 10 KDGE CCOC(=O)C1=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc([N+](=O)[O-])cc1 254489141 QZKNXBPXYGICJA-IBGZPJMESA-N 519.495 1.717 50 10 KDGE COC(=O)COc1c(Br)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084405104 NAIZMFVVKYRAEC-UHFFFAOYSA-N 540.152 1.388 50 10 KDGE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)sc1B(O)O 2267384068 IZTKTRJXLNWEOE-UHFFFAOYSA-N 505.424 1.130 50 10 KDGE CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccc(OCCOc2ccc(B(O)O)cc2)cc1 200339991 MMQUEXQPITYRFX-UHFFFAOYSA-N 502.222 1.652 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(S[C@@H](C)C(=O)NNC(=O)C(C)C)n[nH]1 1084066252 KEQKWBAVKGEHJY-KRWDZBQOSA-N 540.654 1.865 50 10 KDGE C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1ccc(OCC(N)=O)cc1 4574476 QKZJXXGPWVEGBT-MXAYSNPKSA-N 507.536 1.543 50 10 KDGE CCOC(=O)C1=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(OC)c(OC)c1 102808640 IKNCMMKGCXBZIQ-GSFLASDGSA-N 549.605 1.935 50 10 KDGE COc1ccccc1C=NNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084347815 KPRUEKGSWMKJGZ-HSZRJFAPSA-N 542.639 1.909 50 10 KDGE COCC(=O)NNC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCCC2)n1 1084374061 NTCHCAWBBQNTLP-UHFFFAOYSA-N 526.627 1.621 50 10 KDGE C/C=C1/NC(=O)[C@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O 2059052309 OHRURASPPZQGQM-ANMSLQRLSA-N 540.708 1.430 50 10 KDGE Cc1nc(I)c(NS(=O)(=O)CCOCCCl)c(I)n1 1877125602 QPWCMXHYMIMWJT-UHFFFAOYSA-N 531.541 1.991 50 10 KDGE C#CCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1 205371013 NNXHPMWQAIBGKL-UHFFFAOYSA-N 573.592 1.876 50 10 KDGE O=C1c2c([n+](=O)c(CBr)c(CBr)n2O)C(=O)c2c1n(O)c(CBr)c(CBr)[n+]2=O 223814461 PDWWDLKXCIYCFX-UHFFFAOYSA-N 649.872 1.948 50 10 KDGE CCOc1ccc(NC(=O)CCC(=O)NNC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 12502275 WEIUBZCXFIBQKA-UHFFFAOYSA-N 504.481 1.956 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)Cl)[C@@H]12 299817654 MSWKJHPZUAQCMP-BAUPUQDOSA-N 500.928 1.357 50 10 KDGE COc1cc(C=NNC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c([N+](=O)[O-])cc1O 1084025683 IEMDILOLPRBYEO-UHFFFAOYSA-N 533.439 1.340 50 10 KDGE N[C@H](CCC(=O)N[C@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@H](C(=O)O)c1ccccc1)C(=O)O 299806580 OJLHWPALWODJPQ-XPNTWCBSSA-N 787.484 1.704 50 10 KDGE CCN1CCN(Cc2c(C(=O)NN=C3c4ccccc4-c4nc5ccccc5nc43)nnn2-c2nonc2N)CC1 2297709473 JVSADYVGUHOMET-UHFFFAOYSA-N 550.587 1.476 50 10 KDGE O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)OCCCCCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1 59568446 DSHWWBVLHJTIRB-XJFOESAGSA-N 541.566 1.138 50 10 KDGE COc1ccc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 59465448 GZBZSNBHZTZYCA-VGENTYGXSA-N 512.395 1.431 50 10 KDGE O=C(CNC(=O)c1ccc2c(c1)OCO2)NN=C1C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 254441915 WGFVORMBOIIWKI-UHFFFAOYSA-N 500.467 1.941 50 10 KDGE CC(C)[C@@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 888086948 ZEPYLTPLLQQBNX-LBHUVFDKSA-N 871.898 1.705 50 10 KDGE COc1cc(C(=O)NCC(=O)N/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)cc(OC)c1OC 20074964 DMRSIOUMSRLIQY-UYOCIXKTSA-N 511.285 1.969 50 10 KDGE COC(=O)c1ccc(C=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1083954465 FEZYRGMJIDMFSW-DEOSSOPVSA-N 570.649 1.687 50 10 KDGE CC(C)[C@@H](C(=O)NC(=O)CN)N(C(=O)C[C@H]1C=CCN2C(=O)CC[C@@H]([C@H](NCc3ccccc3)c3ccccc3)C(=O)N12)[C@H](CCCN=C(N)N)C(=O)CCl 195808670 UDECRCRDXDVMFB-VQLUSMNGSA-N 778.355 1.513 50 10 KDGE CCN1C(=O)C(=NNC(=O)CCCC(=O)NN=C2C(=O)N(CC)c3ccc(OC)cc32)c2cc(OC)ccc21 1772720669 RHJHTCHWZYCJFQ-UHFFFAOYSA-N 534.573 1.948 50 10 KDGE CO[C@@H]1CN(S(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)[C@@H](CBr)[C@H]1OC 2233347364 IQLZAXHJACOYFX-RCCFBDPRSA-N 503.415 1.892 50 10 KDGE COCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br 14645306 CIKVTNQMPHFDMY-UHFFFAOYSA-N 504.403 1.943 50 10 KDGE Nn1c(SCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1084378543 FRIQQCPFIAMRJD-UHFFFAOYSA-N 503.413 1.332 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C#N)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 252517446 ITRQAFFSHIPVFG-XIQGVKKQSA-N 606.506 1.683 50 10 KDGE CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CCCN(S(=O)(=O)CI)C1 2176676078 BLMBUQDJKLNLPF-ZIAGYGMSSA-N 515.414 1.936 50 10 KDGE CC(=O)O[C@@H]([C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)[C@H](O)C=O 207100819 PYGIMOKQSQTVMY-RCTAOEEJSA-N 502.636 1.347 50 10 KDGE CC(C)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 888086914 PAGAOQLHMRBQFV-QTQRRKOQSA-N 854.871 1.178 50 10 KDGE C#CCOc1c(Br)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084143330 UPKTXOJCSALOCZ-UHFFFAOYSA-N 506.138 1.848 50 10 KDGE O=C(NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084484629 NAWOJPAQNHVAOM-HHHXNRCGSA-N 642.716 1.646 50 10 KDGE COc1ccc(CCn2c(SCC(=O)NN=Cc3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 254844594 GNOOGTQWQRUZMP-UHFFFAOYSA-N 566.640 1.945 50 10 KDGE CN1C(=O)[C@@]23SS[C@@]1(C)C(=O)N2[C@@H]1Nc2ccccc2[C@]1([C@]12c4ccccc4N[C@@H]1N1C(=O)[C@@]4(C)SS[C@@]1(C(=O)N4C)[C@@H]2O)[C@@H]3O 257446090 IMGTYEJTVRXGLW-FOVLVCOYSA-N 696.858 1.331 50 10 KDGE COc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(OC)c1 1084549413 IVZRECRLEVYVLL-XMMPIXPASA-N 572.665 1.918 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 1848435321 YPCKPOWJKPVJRQ-ASMMZZKFSA-N 561.971 1.248 50 10 KDGE CC(C)[C@@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 888086946 ZEPYLTPLLQQBNX-BNHMMOKISA-N 871.898 1.705 50 10 KDGE C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O 1848442238 OHRURASPPZQGQM-ZYVJIEDXSA-N 540.708 1.430 50 10 KDGE COc1cc(C(=O)NNC(=O)C2CCC(C(=O)NNC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC 100103692 QVJGRGJEUFELAL-UHFFFAOYSA-N 588.614 1.767 50 10 KDGE CCOC(=O)COc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1I 1083993867 NFMOOEMXEKBQLR-UHFFFAOYSA-N 601.179 1.620 50 10 KDGE CC(C)[C@@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2049382438 PMJNVFJFQFFZRK-FREGXXQWSA-N 739.739 1.655 50 10 KDGE CN1C(=O)[C@@]2(CO)SS[C@@]1(Cc1cn([C@]34C[C@@]56SS[C@](CO)(C(=O)N5[C@H]3Nc3ccccc34)N(C)C6=O)c3ccccc13)C(=O)N2C 150342491 ZRZWBWPDBOVIGQ-KIDIPURZSA-N 710.885 1.874 50 10 KDGE in-vitro CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B(O)O)c(F)cc1Cl 2285955319 RVVISMVXFWBYCG-UHFFFAOYSA-N 503.764 1.651 50 10 KDGE COCCNS(=O)(=O)c1ccc(/C(C)=N\NC(=O)c2c[nH]ccc2=NS(=O)(=O)c2cccs2)cc1 2059028372 BHNSFNOYHXSHMP-IWIPYMOSSA-N 537.645 1.445 50 10 KDGE CC(C)(C)[Si](OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)(c1ccccc1)c1ccccc1 1911531311 XBWAOGQHAWZSOT-RHQSAMMMSA-N 505.651 1.604 50 10 KDGE C[C@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)O 503943157 NVIFNUDEDQJOMS-RYJLKTAISA-N 570.636 1.364 50 10 KDGE biogenic CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)NN 1073287518 WSDNILYHGWPGII-WOJBJXKFSA-N 531.614 1.417 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)cc1C 35045136 ZJSBUXZDRIEYDL-ZNQKWNQWSA-N 504.543 1.857 50 10 KDGE C/C=C1/NC(=O)[C@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O 2059052310 OHRURASPPZQGQM-PYZSFIARSA-N 540.708 1.430 50 10 KDGE CCCN(CCC)Cc1c(C(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N 263625921 QZIWSQMUUIAIDL-UHFFFAOYSA-N 501.548 1.644 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc(OC)cc1 1080323750 YVUIWQPAICGMNV-HXUWFJFHSA-N 506.515 1.249 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)cc1C 1080323758 ZJSBUXZDRIEYDL-OAQYLSRUSA-N 504.543 1.857 50 10 KDGE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3cc(OC)ccc3Br)[C@@H](O)[C@@H](OC(=O)NCCCl)C2)C(N)=O)cc1 1616173168 ISJPVGJDOGBRGU-NEWJYFPISA-N 667.941 1.802 50 10 KDGE CS(=O)(=O)c1ccc([C@H](O)[C@H](CF)NC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c2ccc(S(C)(=O)=O)cc2)cc1 504781037 NTEBOBDBTQMWKF-LWYYNNOASA-N 585.503 1.477 50 10 KDGE CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-] 2049382508 WNTLGLUTEJUSLF-UHFFFAOYSA-N 581.664 1.376 50 10 KDGE O=C(NOCCCNS(=O)(=O)c1ccc(F)c(B(O)O)c1)OCC1c2ccccc2-c2ccccc21 2267374307 PRFHZIDTCBQCNL-UHFFFAOYSA-N 514.340 1.644 50 10 KDGE CS(=O)(=O)SCCNC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NC(=O)CCCCCN 1085216834 MLCQMLKTXARGRR-GBXYDCMPSA-N 736.040 1.488 50 10 KDGE O=C(CNC(=O)c1ccc2c(c1)OCCO2)NN=C1C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 254396473 UOJYENCBCSSKRF-UHFFFAOYSA-N 514.494 1.984 50 10 KDGE CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O 644163916 VTVUYFFDQHWCTJ-JSRBNTPPSA-N 680.249 1.766 50 10 KDGE COc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC 1084280036 SHSQSOKEFAKHEV-HSZRJFAPSA-N 572.665 1.918 50 10 KDGE C[C@@H]1CCCCN1Cc1c(C(=O)NN=Cc2ccc(OC(=O)N3CCOCC3)cc2)nnn1-c1nonc1N 254708043 SIEMJBFXPCYNNX-MRXNPFEDSA-N 538.569 1.202 50 10 KDGE COc1ccc(C(=O)NNC(=O)C2CCC(C(=O)NNC(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC 100103728 GMQUXPTZPMQNSR-UHFFFAOYSA-N 528.562 1.750 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CBr)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 575415969 KQRWYZDETCDVGB-GXRRXHDDSA-N 606.422 1.404 50 10 KDGE COC(=O)COc1cccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1 1084128738 COSYBRAIWQMFRE-RUZDIDTESA-N 600.675 1.453 50 10 KDGE C[C@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423315 OJUSZRZWNDJFSM-HSZRJFAPSA-N 661.796 1.814 50 10 KDGE COC(=O)N[C@@H](C(=O)NNC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC)C(C)(C)C)C(C)(C)C 2295036053 LUAXFCAWZAZCNR-ZRNYENFQSA-N 537.658 1.237 50 10 KDGE N=c1nc(O)n([C@@H]2CS[C@@H](CSSC[C@@H]3O[C@H](n4cc(F)c(=N)nc4O)CS3)O2)cc1F 2333223826 UGUCHLLKYOAVNO-FIQHERPVSA-N 524.622 1.986 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OC(C)=O 254415157 RBVDYRVZZJJLSM-UHFFFAOYSA-N 510.442 1.648 50 10 KDGE CN1C(=O)[C@@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@]1([C@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(C)SS[C@@]1(C(=O)N4C)[C@H]2O)[C@@H]3O 263584035 IMGTYEJTVRXGLW-HSVMCGIDSA-N 696.858 1.331 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)c(C)c1 1080323685 JMERALVWASOBNL-NRFANRHFSA-N 504.543 1.857 50 10 KDGE CCCN(CCC)Cc1c(C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N 20037908 QZIWSQMUUIAIDL-WYMPLXKRSA-N 501.548 1.644 50 10 KDGE CCOC(=O)C1=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc2c(c1)OCO2 33894393 DRHFDSZOMIISJJ-UHYAINTBSA-N 517.519 1.358 50 10 KDGE C[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866648039 OPPPLMGHPVZGKG-IFXJQAMLSA-N 507.615 1.978 50 10 KDGE COc1ccc(OC)c(N(CC(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)c1 254833644 IVOHPVZRBNEWQZ-UHFFFAOYSA-N 544.586 1.908 50 10 KDGE COc1ccc(/C=N/NC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(OC)c1 58990058 XTQRJSSOUAEMOD-ZVBGSRNCSA-N 502.469 1.735 50 10 KDGE CC#CCN1c2c(n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c2=O)N(OC(=O)C(Cl)Cl)[C@H]1N1CCC[C@@H](N)C1 725391737 SNWAXRQQMSTBCD-QUGAMOGWSA-N 601.495 1.465 50 10 KDGE C[C@@H]1NN(c2ccccc2)[C@H](Cl)[C@@H]1[C@@H]1N[C@H](C(=O)O)[C@@H]2C(=O)N(CCNCc3ccccc3)C(=O)[C@H]21 1088594255 HNVFUMPGXHJERM-HYVCAIAMSA-N 512.010 1.397 50 10 KDGE CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 96504330 OACFEEVUECGKRE-CYVLTUHYSA-N 500.577 1.989 50 10 KDGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ncc(B(O)O)cc1Cl 2281882645 GTSHLROJMXBLKJ-UHFFFAOYSA-N 500.789 1.343 50 10 KDGE Nn1c(SCCCC(=O)N/N=C/c2ccc(O)cc2O)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 58987234 PPNPSSUTDNSGHJ-UFFVCSGVSA-N 502.469 1.909 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CBr)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 1085210849 KQRWYZDETCDVGB-PCIONGBESA-N 606.422 1.404 50 10 KDGE CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1 1860771087 JAHKFWRWDMHJKB-UHFFFAOYSA-N 511.585 1.837 50 10 KDGE Cc1cccc(N(CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c1C 254307110 DXPYMIUPZDEUPY-QFIPXVFZSA-N 516.620 1.894 50 10 KDGE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2cscc2B(O)O)CCN(Cc2ccccc2)CC1 2282380610 LPIXEUMZEISTDZ-UHFFFAOYSA-N 509.459 1.266 50 10 KDGE C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)C[C@](C)([C@@H](O)[C@H](O)[C@H]1I)[C@H]2[C@H]3C(=O)O 1848441404 UJFHORYBLZEFSB-XNFNGAMCSA-N 504.317 1.026 50 10 KDGE COc1c(I)cc(I)cc1C=NNC(=O)CN1CCOCC1 1084379279 NNGQSRWZKVEMFW-UHFFFAOYSA-N 529.116 1.687 50 10 KDGE COc1ccc(/C=N/OCC(=O)N/N=C2\C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1 2269898 DTSYBTHIRIWWDZ-VBQLIHKTSA-N 530.379 1.965 50 10 KDGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1CSc1nnc(C)s1 254492642 HGKNCANBZZBRHD-UHFFFAOYSA-N 571.649 1.289 50 10 KDGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1OCc1ccccc1 254715718 RQDPOVVGTMJHGX-UHFFFAOYSA-N 533.549 1.416 50 10 KDGE O=S(=O)(CBr)Nc1c(I)ncnc1I 1884879493 KCEVBFJIWUJEEO-UHFFFAOYSA-N 503.885 1.780 50 10 KDGE COCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1Br 14645258 AFCPBIBCVPBAEN-UHFFFAOYSA-N 512.382 1.973 50 10 KDGE COC(=O)COc1c(I)cc(/C=N/NC(=O)CN2CCOCC2)cc1I 103864740 QBCJJAYPMBCPGA-UFWORHAWSA-N 587.152 1.230 50 10 KDGE COc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1I 100078834 ZVGHBOBDRQDMCT-UHFFFAOYSA-N 530.300 1.923 50 10 KDGE CCc1cc2c(=O)n(CC(=O)NNS(=O)(=O)c3cc(N4CCCC4=O)ccc3OC)cnc2s1 1860770447 IFXKDBYINRQCIS-UHFFFAOYSA-N 505.578 1.166 50 10 KDGE Cc1cc(I)ccc1NC(=O)/C(C#N)=C\N(CCN(C)C)[C@@H]1CCS(=O)(=O)C1 217254105 CPXAWPJNXHVNAE-MLRPBERTSA-N 516.405 1.996 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)Cl)[C@@H]12 261493082 MSWKJHPZUAQCMP-NYAJDEOCSA-N 500.928 1.357 50 10 KDGE CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O[C@@H]3[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]4C[C@@H](CCC)CN4C)[C@H](C)Cl)O[C@@H]3SC)[C@@H](O)[C@H]2O)N(C)C1 1775963582 VXVGOZHJVZMRJG-XHTICWCTSA-N 911.946 1.942 50 10 KDGE COc1cc(C=NNc2nc(SCC(=O)NNC(=O)c3ccc(F)cc3)n[nH]2)cc(OC)c1OC 1084088335 KIMIQDSZQTVOEP-UHFFFAOYSA-N 503.516 1.969 50 10 KDGE COc1ccc(OC)c(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)c1 254757891 DMSRZNFYUNKJPI-UHFFFAOYSA-N 503.523 1.966 50 10 KDGE COC(=O)[C@@H]1O[C@H](OC[C@H](NC(=O)C(Cl)Cl)[C@@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504065301 UUUVKPPGQNGBDP-SEUQSVQJSA-N 681.431 1.197 50 10 KDGE C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](CS)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 504206605 VEBXNNBRQBCJCK-JLZSGWGRSA-N 572.677 1.913 50 10 KDGE biogenic CC1=NN(c2ccc(C)cc2)C(=O)C1=CNNC(=O)C(=O)NNC=C1C(=O)N(c2ccc(C)cc2)N=C1C 2297321846 PKADUWOZBOXTST-UHFFFAOYSA-N 514.546 1.458 50 10 KDGE COc1ccc(C(=O)NC(=S)NNC(=O)CNC(=O)C2CCCCC2)cc1I 13985433 ZEYJBVZCZDETLR-UHFFFAOYSA-N 518.377 1.632 50 10 KDGE COC(=O)[C@@H]1O[C@H](OC[C@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504065302 UUUVKPPGQNGBDP-STEZEMNSSA-N 681.431 1.197 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccccc1OC 254765895 PYWFOYFVQOOHPB-HXUWFJFHSA-N 506.515 1.249 50 10 KDGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(Oc2ncc(Br)cc2B(O)O)C1 2259427699 ALJVSIVCZXZLCO-UHFFFAOYSA-N 516.198 1.759 50 10 KDGE O=C(CSc1nnc(SCC(=O)NN=Cc2ccc(O)cc2O)s1)NN=Cc1ccc(O)cc1O 252600785 DUXXSIGXZNUVND-UHFFFAOYSA-N 534.601 1.845 50 10 KDGE O=C(O)CCOCCOCCOCCOCCOCCNC(=O)CCSSc1ccccn1 2049382463 SKJJIWRMEIYIMB-UHFFFAOYSA-N 506.643 1.886 50 10 KDGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(Nc2ncc(Br)cc2B(O)O)C1 2259378361 ORELIRHPNIOCQQ-UHFFFAOYSA-N 515.214 1.792 50 10 KDGE CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C 150652770 ZRZWBWPDBOVIGQ-LFFNECLGSA-N 710.885 1.874 50 10 KDGE O=C(NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 1084484630 NAWOJPAQNHVAOM-MHZLTWQESA-N 642.716 1.646 50 10 KDGE CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3cc(=O)n4ccsc4n3)c(OC)c3c(c2OC)OCO3)C1 254843163 CHULALPTJRZLDG-LBPRGKRZSA-N 557.541 1.516 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CBr)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 1085210850 KQRWYZDETCDVGB-PZFSKNLTSA-N 606.422 1.404 50 10 KDGE CCN1C[C@@]2(COC)[C@@H](OC(=O)CCl)C[C@@H](OC)[C@@]34[C@@H]1[C@@H]([C@@H](OC)[C@H]23)[C@@]1(OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@](O)(C[C@H]24)[C@H](OC)[C@H]1O 1565536544 CLITZDLAUPSELL-FRIDZECOSA-N 722.228 1.438 50 10 KDGE N=c1ccc2c(-c3ccc(C(=O)NN)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O 2081011164 DYLYDTWNYWUNTO-UHFFFAOYSA-N 548.511 1.061 50 10 KDGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1 1084619269 WQJUXTNHWXKTOK-QFIPXVFZSA-N 545.618 1.090 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CBr)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 1085210852 KQRWYZDETCDVGB-ZKLGHBBCSA-N 606.422 1.404 50 10 KDGE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NNC(=O)C(F)(F)F)n[nH]1 1084433517 DXSWEYPJXVPASB-UHFFFAOYSA-N 552.543 1.383 50 10 KDGE CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1 196614564 XBWAOGQHAWZSOT-XBZNOJLSSA-N 505.651 1.604 50 10 KDGE CN1C(=O)[C@@]23C[C@]4(n5cc(C[C@]67SS[C@@](CO)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@H]4N2C(=O)[C@]1(CO)SS3 254209949 ZRZWBWPDBOVIGQ-AYDSMONESA-N 710.885 1.874 50 10 KDGE in-vitro O=C(CCCC(=O)NNC(=O)c1ccc(NC(=O)C2CC2)cc1)NNC(=O)c1ccc(NC(=O)C2CC2)cc1 100057699 SWBHVJVYECLDSB-UHFFFAOYSA-N 534.573 1.776 50 10 KDGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)cc2OC)C=3C#N)c(OC)c1 254757720 BUQYOEJTDLQMFU-HSZRJFAPSA-N 502.552 1.896 50 10 KDGE [N-]=[N+]=Nc1ccc(C(=O)NCCSSCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)c(O)c1 72400529 XKQYCEFPFNDDSJ-GFCCVEGCSA-N 519.539 1.309 50 10 KDGE in-vitro COc1cccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2cccc(OC)c2OC)C=3C#N)c1OC 254348672 FMHODOQWKFEIDK-NRFANRHFSA-N 502.552 1.896 50 10 KDGE CN1CCN(c2ccc(N3C[C@H](C(=O)N4CCC[C@H](C(=O)NNc5ccccn5)C4)CC3=O)cc2)CC1 1872960369 CMUBDSAZLCHJOS-LEWJYISDSA-N 505.623 1.568 50 10 KDGE CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](COCc3ccccc3)O[C@H](OCc3ccccc3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 888086093 AOGLPXPLXIXCBL-VKYYQMSZSA-N 942.969 1.150 50 10 KDGE CC(C)C[C@@H](C(=O)CCl)N(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(N)=O 585672197 FVIGEGKFRHRSIP-RYCFVGSHSA-N 602.132 1.031 50 10 KDGE O=P(c1cccc(S(=O)(=O)O)c1)(c1ccc(F)c(S(=O)(=O)O)c1)c1ccc(F)c(S(=O)(=O)O)c1 97972459 QNRCNSFPUDJZMJ-UHFFFAOYSA-N 554.463 1.344 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 1848435328 YPCKPOWJKPVJRQ-WHQJUILHSA-N 561.971 1.248 50 10 KDGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cc(B(O)O)c(Cl)s2)C1 2272033555 LSTBPYBWSCENHS-UHFFFAOYSA-N 503.814 1.668 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1Cl)C=2C(=O)Nc1ccc(OC)cc1 1080323738 VCOMYCKUOMPCRV-HXUWFJFHSA-N 522.970 1.763 50 10 KDGE Nc1nonc1-n1nnc(C(=O)NN=Cc2cccc(OCc3ccccc3)c2)c1CN1CCOCC1 254742464 CDQMJUVDIBWKJV-UHFFFAOYSA-N 503.523 1.408 50 10 KDGE CN1CCN(C)[C@@H](C(=O)NNC(=O)c2csc(C3CCN(C(=O)NCCC4=CCCCC4)CC3)n2)C1 1088701698 LDAOPFPWQXUHIX-OAQYLSRUSA-N 517.700 1.929 50 10 KDGE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C 2282309334 DBNFBAPACXTOFP-UHFFFAOYSA-N 523.512 1.299 50 10 KDGE COCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C 102955768 AFCTVZPARIDDFS-BKUYFWCQSA-N 534.573 1.345 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 1085210880 YPCKPOWJKPVJRQ-PCIONGBESA-N 561.971 1.248 50 10 KDGE O=C(NOCCCNS(=O)(=O)c1sccc1B(O)O)OCC1c2ccccc2-c2ccccc21 2247843136 GBCUDKFZEKLUEL-UHFFFAOYSA-N 502.379 1.567 50 10 KDGE O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(C(=O)N/N=C2\C(=O)N(CN3CCOCC3)c3ccccc32)cc1 150344462 XGCZWOOHWOVTLB-YSVNBZGQSA-N 650.696 1.227 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(O)[C@@H](C)Cl)[C@@H]12 299817655 MSWKJHPZUAQCMP-IOKVLCLZSA-N 500.928 1.357 50 10 KDGE COC(=O)c1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(C(=O)OC)cc2)C=3C(=O)OC(C)C)cc1 252676898 XUEWSHYJHZGAKK-QFIPXVFZSA-N 559.600 1.862 50 10 KDGE Cc1ccc(S(=O)(=O)NNc2ncnc(NNC(=O)Cc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc1 40659219 UJEJJVBBIGUJAQ-UHFFFAOYSA-N 502.469 1.593 50 10 KDGE Cc1sc(B(O)O)cc1S(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282720600 CMSXOQQVNSNMSU-GOSISDBHSA-N 509.459 1.136 50 10 KDGE N#CCOc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1I 1084300532 STIFFZFWBSWMAS-UHFFFAOYSA-N 554.126 1.580 50 10 KDGE NC(=O)CNC(=O)C1=C[C@H](NC(=O)Nc2ccccc2Br)[C@H](OC(=O)NCCCl)[C@H](OC(=O)NCCCl)C1 1616173135 ICCKEUPVNRXWFF-JZXOWHBKSA-N 638.303 1.538 50 10 KDGE Cc1ccc(Cl)cc1N(CC(=O)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O 1084304097 ZLAJNPAXTAUJLF-UHFFFAOYSA-N 523.011 1.802 50 10 KDGE O=C([C@H](Br)CBr)N1CCN(C(=O)[C@H](Br)CBr)CC1 1676377 CGZSLBXPAHCYSA-HTQZYQBOSA-N 513.850 1.974 50 10 KDGE CC(C)(C)OC(=O)N1CC(N(OCc2ccccc2)S(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2255778301 PRAJHLJLINTJIB-UHFFFAOYSA-N 502.807 1.823 50 10 KDGE COc1ccc(S(=O)(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)cc1B(O)O 2282359308 MBYRUCJCDUICAT-UHFFFAOYSA-N 526.376 1.514 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc(Br)c1O 254558507 KJVCQBHGRODKEG-UHFFFAOYSA-N 534.375 1.849 50 10 KDGE C[C@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O 503943152 NVIFNUDEDQJOMS-MGHPKDTBSA-N 570.636 1.364 50 10 KDGE biogenic C[C@@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423316 OJUSZRZWNDJFSM-QHCPKHFHSA-N 661.796 1.814 50 10 KDGE C/C(=N\NC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 2059028227 DFWZIOHSPOPHOD-KOEQRZSOSA-N 562.699 1.456 50 10 KDGE COCCO[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc(O)nc1=O 1857784049 LGIQOBKWDIBJQN-URBBEOKESA-N 540.689 1.815 50 10 KDGE CC(C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)C(=O)CCl 2037763453 QISCXLGJBNRQBB-BXAZGIKQSA-N 661.108 1.212 50 10 KDGE C[C@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)SSc1ccccn1 2060423605 FQKCKRSWOHZQLI-HHHXNRCGSA-N 749.902 1.847 50 10 KDGE O=C(O)CN1CCN(CC(=O)O)C[C@@H](Cc2ccc(N=C=S)cc2)N(CC(=O)O)Cc2cccc(n2)C1 201287456 FSOBASOXWBKMSC-JOCHJYFZSA-N 527.603 1.601 50 10 KDGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 1873778025 ZSUHECDGAPJCBO-INIZCTEOSA-N 508.000 1.751 50 10 KDGE C[C@@H](C(=O)NNC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3 1860772169 TYIIIQGNUUUQRA-HZSPNIEDSA-N 507.572 1.976 50 10 KDGE CO[C@@H]1C[C@@H]2C=C[C@H]3C[C@H]4O[C@@]2(C(C)=C[C@@H]2COC(=O)CCC5=C(C=COC[C@H](O)[C@@H]2OC1=O)C(=O)OC5=O)[C@H]3[C@@H](O)[C@@H]4C 2058696822 UGSGHHXIPUAOBJ-HJAYQNEJSA-N 614.644 1.444 50 10 KDGE COc1ccc(N2CCCC2=O)cc1S(=O)(=O)NNC(=O)Cn1cnc2sc(C)c(C)c2c1=O 1860770446 IERXUEGDGMOXBM-UHFFFAOYSA-N 505.578 1.220 50 10 KDGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2cccc([N+](=O)[O-])c2)cc1CN1CCOCC1 254838119 IRYDNCVTMNSZGV-UHFFFAOYSA-N 548.520 1.412 50 10 KDGE CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O 198329040 WXSBJLWLFBBGKF-LSQMVHIFSA-N 531.422 1.088 50 10 KDGE O=S(=O)(NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1)c1cc(Cl)c(B(O)O)s1 2267385778 WABQGINTDLUCOX-UHFFFAOYSA-N 506.842 1.831 50 10 KDGE O=C(CSc1nnnn1-c1ccccc1)NNC(=O)c1ccc2cc(C(=O)NNC(=O)CSc3nnnn3-c3ccccc3)ccc2c1 150431175 ORMPBJRFUFGPOG-UHFFFAOYSA-N 680.736 1.898 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@@H]12 299817656 MSWKJHPZUAQCMP-JJYMINNOSA-N 500.928 1.357 50 10 KDGE CO[C@@H]1C[C@@H]2C=C[C@H]3C[C@H]4O[C@@]2(C(C)=C[C@@H]2COC(=O)CCC5=C(C=COC[C@H](O)[C@@H]2OC1=O)C(=O)OC5=O)[C@H]3[C@@H](O)[C@H]4C 2058696821 UGSGHHXIPUAOBJ-DFTANOJJSA-N 614.644 1.444 50 10 KDGE C/C(=N\NC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)NCCO)c1 2059028266 JMJQXNCRLRTMMQ-HZHRSRAPSA-N 522.630 1.974 50 10 KDGE CC(=O)O[C@@H]1[C@H](I)[C@@H](CO[C@@]2(C)OC(=O)C(C)(C)O2)O[C@H]1n1cnc2c(O)ncnc21 1848437969 WSSGVVUPNIEQOX-QSJRQAPQSA-N 548.290 1.207 50 10 KDGE CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1 102992237 RQRZZJDAVHTRCV-CNSVBDKNSA-N 539.639 2.000 50 10 KDGE CCC(=O)OC[C@@H]1O[C@H](n2cc(I)c(O)nc2=O)[C@H](Br)[C@@H]1OC(=O)CC 504391863 ALKHNQFAZQXDGL-MBGOOHRESA-N 545.124 1.489 50 10 KDGE biogenic CC(C)c1ccc(C=NNC(=O)Cn2c(=NCCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1 2328615313 PWNNIEQIZYAGMO-UHFFFAOYSA-N 501.591 1.784 50 10 KDGE COc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)NN=Cc2cc(Br)ccc2O)c1 606629525 ANVHJLNYMVAFTI-UHFFFAOYSA-N 556.377 1.804 50 10 KDGE CCO[Si](CCCNC(=O)NCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)(OCC)OCC 1857791754 HDNKWUXKGOKVCC-ONTIZHBOSA-N 577.821 1.583 50 10 KDGE CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)COC(=O)CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)NNC(=O)OC(C)(C)C)C(C)C 1613965981 VCDOPAQEOBYQFQ-NKILSJRUSA-N 769.938 1.852 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](I)[C@H](C)O1 3917803 KLVKZKZLMNCPHM-FEMMEMONSA-N 655.438 1.236 50 10 KDGE CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 104661494 YXLZDKNPSPYFCY-UHFFFAOYSA-N 516.514 1.753 50 10 KDGE COc1ccc(C=NNC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c(OC)c1 1083989253 XTQRJSSOUAEMOD-UHFFFAOYSA-N 502.469 1.735 50 10 KDGE CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)NCCSS(C)(=O)=O 504652232 AYKDOVQYTOIIIG-FTEYMNFISA-N 609.837 1.701 50 10 KDGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(Cl)c(B(O)O)s1 2282732958 NYFXLDIVZRMTEE-UHFFFAOYSA-N 541.885 1.558 50 10 KDGE C[C@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)NC(C)(CO)CO)NC1=O 255990005 NJVMKJXFXIAJHE-AIKCGUPESA-N 925.188 1.234 50 10 KDGE NC(=O)CNC(=O)C1=C[C@H](NC(=O)c2ccccc2Br)[C@H](OC(=O)NCCCl)[C@@H](OC(=O)NCCCl)C1 1616173054 XWSCDROSVFUIRX-BQFCYCMXSA-N 623.288 1.146 50 10 KDGE COc1ccc(C=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1 1084522451 ORCLWTREBNOBTQ-XMMPIXPASA-N 542.639 1.909 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)cc1C 1081103580 JMBSHYOSBGZWBN-NRFANRHFSA-N 504.543 1.857 50 10 KDGE Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4)CC3)n2n1 15936974 AOYFSEZIFONEOO-UHFFFAOYSA-N 501.595 1.748 50 10 KDGE CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)NCCSS(C)(=O)=O 72130500 AYKDOVQYTOIIIG-HLNWXESRSA-N 609.837 1.701 50 10 KDGE in-vitro Cc1cc(C)cc(-n2nnn([C@@H]3CC(=NNC(=O)Cn4cc([N+](=O)[O-])nc4C)[C@H]4OC[C@@H]3O4)c2=S)c1 254380124 DULRDRFDFXABOY-UWVAXJGDSA-N 513.540 1.687 50 10 KDGE C/C(=N\NC(=O)Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C)c1ccc([N+](=O)[O-])cc1 606629999 KPDMKNRVPLYLBX-LQKURTRISA-N 518.534 1.537 50 10 KDGE O=S(=O)(Nc1c(I)ncnc1I)N1CC(Cl)C1 2246905701 LSIJVOOZSMIAPC-UHFFFAOYSA-N 500.487 1.266 50 10 KDGE [N-]=[N+]=Nc1ccc(C(=O)NCCSSCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)c(O)c1 100077935 XKQYCEFPFNDDSJ-LBPRGKRZSA-N 519.539 1.309 50 10 KDGE in-vitro COc1ccc(OCC(=O)NNC(=O)CCCCC(=O)NNC(=O)COc2ccc(OC)cc2)cc1 100085748 UQCLOTKNKOYKOV-UHFFFAOYSA-N 502.524 1.017 50 10 KDGE CCOC(=O)C1CCN(C(=O)C(C#N)=CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 2324561502 ZJVYDMYEVKXMAL-UHFFFAOYSA-N 511.000 1.982 50 10 KDGE O=C(O)CN1CCN(CC(=O)O)C[C@H](Cc2ccc(N=C=S)cc2)N(CC(=O)O)Cc2cccc(n2)C1 150041356 FSOBASOXWBKMSC-QFIPXVFZSA-N 527.603 1.601 50 10 KDGE in-vitro COc1cc(C=NNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)N1CCOCC1 254765723 ZYIHICIJWWQCJI-UHFFFAOYSA-N 539.614 1.733 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)cc1C 35045134 ZJSBUXZDRIEYDL-MRCZTLKWSA-N 504.543 1.857 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(OC)cc1 109004937 FFEMOERUAWVSMX-SRKIZSPNSA-N 518.551 1.118 50 10 KDGE COc1ccc2c(c1)C(=NNC(=O)CCCCC(=O)NN=C1C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 1772720543 PFPCGCKSJUBRFS-UHFFFAOYSA-N 520.546 1.558 50 10 KDGE Cc1ccc(NC(=O)COC(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCOCC2)c1 12599845 MDMCXDHQWGDQPH-WOJGMQOQSA-N 513.528 1.834 50 10 KDGE COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(OC)c(OC)c(OC)c2)C=3C#N)cc(OC)c1OC 254710760 GULJEKPGMXGHTB-HSZRJFAPSA-N 562.604 1.913 50 10 KDGE O=C(NOCCCNS(=O)(=O)Cc1ccc(B(O)O)cc1)OCC1c2ccccc2-c2ccccc21 2267390068 YLPZYJDGBPOIRU-UHFFFAOYSA-N 510.377 1.646 50 10 KDGE C#CCOCCOCCOCCOCCOCCOCCOCCOCCI 205371070 LGUZSSFEOKIHDP-UHFFFAOYSA-N 518.385 1.187 50 10 KDGE Cc1cc(I)ccc1NC(=O)/C(C#N)=C\N(CCN(C)C)[C@H]1CCS(=O)(=O)C1 217254107 CPXAWPJNXHVNAE-KSVUCXBSSA-N 516.405 1.996 50 10 KDGE Cc1sc(C)c(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c1B(O)O 2282741102 JQIFUIJBUHZPMP-UHFFFAOYSA-N 510.443 1.217 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 72131044 YPCKPOWJKPVJRQ-GPUIEZTRSA-N 561.971 1.248 50 10 KDGE COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)c1 101696382 LRJRAGBNIVOFPZ-FOWTUZBSSA-N 522.470 1.865 50 10 KDGE CCOc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(C(=O)OC)o1 254740915 NAIKYUQTELTZPK-UHFFFAOYSA-N 510.467 1.662 50 10 KDGE Cc1cc(Cl)ccc1N(CC(=O)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O 1084299594 AVCJSVHAOMJWPC-UHFFFAOYSA-N 523.011 1.802 50 10 KDGE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3ccccc3Br)[C@@H](O)[C@H](OC(=O)NCCCl)C2)C(N)=O)cc1 1616172809 RSYHKVWFYAICFM-MYDTUXCISA-N 637.915 1.794 50 10 KDGE C[C@@H](C(=O)NNC(=O)[C@@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3)N1C(=O)c2ccccc2C1=O 1860772170 TYIIIQGNUUUQRA-MCIONIFRSA-N 507.572 1.976 50 10 KDGE C/C(=N/NC(=O)CSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N)c1ccc2c(c1)OCO2 58989990 XUGSZQLBOUBHJZ-FBHDLOMBSA-N 500.453 1.837 50 10 KDGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1ccc(-n2cnnn2)cc1 254736345 MXZFGXKPJWOSBM-UHFFFAOYSA-N 525.537 1.315 50 10 KDGE C[C@@H](C[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)O)C(=O)OC(=O)c1ccccc1 584577475 CINGSXMPGGYOJI-IFXJQAMLSA-N 559.539 1.913 50 10 KDGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1 1084619268 WQJUXTNHWXKTOK-JOCHJYFZSA-N 545.618 1.090 50 10 KDGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)c1ncc(Br)cc1B(O)O 2217195753 NETONPSIJJOFMI-UHFFFAOYSA-N 503.203 1.380 50 10 KDGE N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O 85537051 OJLHWPALWODJPQ-QNWVGRARSA-N 787.484 1.704 50 10 KDGE investigational CC=C1NC(=O)[C@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O 2059975126 OHRURASPPZQGQM-CGFRBUECSA-N 540.708 1.430 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)c(C)c1 1080323677 HYGKRFYMJGGKGA-JOCHJYFZSA-N 516.579 1.726 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)cc([N+](=O)[O-])c1O 254875459 WRNLJOXINXTTNJ-UHFFFAOYSA-N 534.493 1.572 50 10 KDGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2287636737 LXZJWQYVWGBZLG-UHFFFAOYSA-N 539.869 1.216 50 10 KDGE COc1ccccc1N1CCN(C(=O)C(=O)NN=Cc2ccc(OCC(=O)NCc3ccco3)cc2)CC1 1083862090 HCQFJFLZMLDTSK-UHFFFAOYSA-N 519.558 1.782 50 10 KDGE CC(C)[C@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N(c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)[C@@H](CCCNC(N)=O)C(N)=O 2333328784 UBKDHGGRAYVBDE-YZNIXAGQSA-N 739.739 1.418 50 10 KDGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3cnc4ccc(Cl)cc4c3N)c2)CC1 59796490 HRXIZVCSESQCPB-UHFFFAOYSA-N 530.994 1.398 50 10 KDGE CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C(C)C 252427742 DOFHFTQXHBNSRL-RLKCMEDLSA-N 775.680 1.358 50 10 KDGE C[C@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)O 503943155 NVIFNUDEDQJOMS-QNYNQTCQSA-N 570.636 1.364 50 10 KDGE biogenic COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(C)cc1C 1080323729 SZRDMPTZVSJDTJ-JOCHJYFZSA-N 516.579 1.726 50 10 KDGE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3cc(OC)ccc3Br)[C@H](O)[C@@H](OC(=O)NCCCl)C2)C(N)=O)cc1 1616173170 ISJPVGJDOGBRGU-ZJZGAYNASA-N 667.941 1.802 50 10 KDGE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2cc(B(O)O)cs2)CCN(Cc2ccccc2)CC1 2282071788 WILYAOSQWQEPHO-UHFFFAOYSA-N 509.459 1.266 50 10 KDGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(OC)cc1 33652512 KJBAUIHVYNBRSK-SRKIZSPNSA-N 518.551 1.118 50 10 KDGE COCc1c(Br)c(C)n(CC(=O)NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(=O)c1C#N 254498737 QENTYHYUXZLTKR-UHFFFAOYSA-N 523.256 1.610 50 10 KDGE COc1cc(C(C)=NNC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)ccc1OCc1ccccc1 254739302 YSRLUBACKNUGNO-UHFFFAOYSA-N 547.576 1.806 50 10 KDGE O=C(NOCCCNS(=O)(=O)c1cc(B(O)O)cs1)OCC1c2ccccc2-c2ccccc21 2247843398 KBKRKSBXXWXZGB-UHFFFAOYSA-N 502.379 1.567 50 10 KDGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@@H]2C1 2279911921 DDJKIRIKIVYFKB-XJTZBENFSA-N 505.362 1.204 50 10 KDGE COc1cc(C=C(C#N)C(=O)N2CCOCC2)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 2314795821 URZKXDJSJJLDCU-UHFFFAOYSA-N 534.481 1.961 50 10 KDGE C[C@@]1(B(O)O)CCN(C(=O)c2cc(I)cc(I)c2O)C1 2368338334 XKIQEQRFICHKEZ-GFCCVEGCSA-N 500.867 1.680 50 10 KDGE O=C(COc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)NCCc1ccc2occ(/C=N/NC(=O)c3ccccn3)c(=O)c2c1 1848438232 WRTKRWOUHUWDPN-KGIUBGGJSA-N 650.604 1.091 50 10 KDGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 254516859 COLUVDDTBLEQLR-UHFFFAOYSA-N 509.439 1.597 50 10 KDGE COc1ccc(/C(C)=N/NC(=O)Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 606629749 GJNGYLURUFGQQL-STBIYBPSSA-N 503.563 1.637 50 10 KDGE CO[C@@H]1CN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)[C@@H](CBr)[C@H]1OC 2233347175 HLCMJNRWKUHUGR-WFXMFSGNSA-N 507.378 1.450 50 10 KDGE COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 34803537 WVKGEZAUYKFYKJ-UHFFFAOYSA-N 510.575 1.280 50 10 KDGE CN1C(=O)[C@@]23C[C@@]4(N5C[C@@H](C[C@]67SS[C@@](CO)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3 1082553736 FWZWHSMRRSSEFC-PPAIVYTCSA-N 712.901 1.822 50 10 KDGE CCOC1=C/C(=C\NNC(=O)Cn2c(-c3nonc3N)nc3ccccc32)C=C(I)C1=O 137022853 LDWATGPIMPOYSG-LUAWRHEFSA-N 547.313 1.995 50 10 KDGE O=C(NOCCCNS(=O)(=O)Cc1ncsc1B(O)O)OCC1c2ccccc2-c2ccccc21 2255760905 YCGBJJKXGCPVGK-UHFFFAOYSA-N 517.394 1.103 50 10 KDGE O=C(CSc1cccc2cccnc12)NNC(=O)C(=O)NNC(=O)CSc1cccc2cccnc12 105528048 VXWFTYJUFKZOBA-UHFFFAOYSA-N 520.596 1.962 50 10 KDGE CO[C@@H]1CN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)[C@H](CBr)[C@H]1OC 2233347176 HLCMJNRWKUHUGR-YKTARERQSA-N 507.378 1.450 50 10 KDGE O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(S(=O)(=O)NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 1858955423 BJESWLMQAUCKCB-UHFFFAOYSA-N 538.494 1.985 50 10 KDGE CC(=O)OC[C@H]1O[C@@H](SS(=O)(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 38348694 REDJMNMIQSVTEY-OBKDMQGPSA-N 504.535 1.192 50 10 KDGE in-vitro Cc1nc(I)c(I)n1C[C@@]12CC[C@@](C(=O)NN)(CO1)C2 2290508226 LLDIWEPLLQLYDS-RYUDHWBXSA-N 502.094 1.330 50 10 KDGE CC(=O)O[C@@H]1[C@H](I)[C@@H](CO[C@]2(C)OC(=O)C(C)(C)O2)O[C@H]1n1cnc2c(O)ncnc21 1848437966 WSSGVVUPNIEQOX-BCEXUFRKSA-N 548.290 1.207 50 10 KDGE C/C(=N/NC(=O)c1ccc(N/N=C(/C)c2ccc(S(N)(=O)=O)cc2)cc1)c1ccc(S(N)(=O)=O)cc1 102978714 HSEGMAJNTDDSSD-FHOIBDKLSA-N 528.616 1.972 50 10 KDGE C[C@@H](C(=O)NNC(=O)[C@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3)N1C(=O)c2ccccc2C1=O 1860772172 TYIIIQGNUUUQRA-RDBSUJKOSA-N 507.572 1.976 50 10 KDGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(B(O)O)c1 2282381801 WVGWDCSTALZQBW-UHFFFAOYSA-N 521.829 1.060 50 10 KDGE COc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1I 100313775 JWRMFWLBXAYZLM-OAHLLOKOSA-N 552.394 1.984 50 10 KDGE COc1cc(/C=C\C(=O)O)cc(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1OC 102972785 SSPNHIUKNZNEPR-HJWRWDBZSA-N 539.588 1.209 50 10 KDGE Cn1cc(S(=O)(=O)Nc2c(I)ncnc2I)c(CCl)n1 2179989763 UCVOCKAQDBUWNO-UHFFFAOYSA-N 539.524 1.959 50 10 KDGE CCOc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCC(=O)OC 59247071 FFFCKXPJMWQBNL-KEBDBYFISA-N 505.309 1.024 50 10 KDGE CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@@]1(CO)SS3 162387662 PZPPOCZWRGNKIR-FGOAFJLYSA-N 696.858 1.334 50 10 KDGE Cc1cc(/C=C/C#N)cc(C)c1N=c1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c(Nc2ccc(C#N)cc2)n1 575416729 CKOBKNZXABCJRP-XXBZRBHCSA-N 542.552 1.949 50 10 KDGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1Cl)C=2C(=O)Nc1ccc(OC)cc1 1080323737 VCOMYCKUOMPCRV-FQEVSTJZSA-N 522.970 1.763 50 10 KDGE C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O 1085194936 OHRURASPPZQGQM-NNMSUPQVSA-N 540.708 1.430 50 10 KDGE C[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(SC#N)cc1 1866648038 OPPPLMGHPVZGKG-AUUYWEPGSA-N 507.615 1.978 50 10 KDGE COc1ccc(C(=O)NNC(=O)CCC(=O)NNC(=O)c2ccc(OC)c(I)c2)cc1I 150360917 CNMRUHWWQHMQPT-UHFFFAOYSA-N 666.210 1.915 50 10 KDGE COC(=O)C1=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc([N+](=O)[O-])cc1 254758618 KUSIJPPQLMNZSA-SFHVURJKSA-N 505.468 1.327 50 10 KDGE O=C(CSc1nnc(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)s1)NNC(=O)c1cccc([N+](=O)[O-])c1 104824604 JMNJVIZNWUTNOV-UHFFFAOYSA-N 592.597 1.461 50 10 KDGE CCOC(=O)c1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(C(=O)OCC)cc3)CC2)cc1 100141151 PLUYDNCYINSYNW-UHFFFAOYSA-N 612.636 1.599 50 10 KDGE C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@@H]12 575448267 MSWKJHPZUAQCMP-QVYHRXFZSA-N 500.928 1.357 50 10 KDGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1c(Cl)cccc1B(O)O 2282360312 AZEZMKSLXBCVJY-UHFFFAOYSA-N 521.829 1.060 50 10 KDGE CC1CCN(Cc2c(C(=O)N/N=C/c3cc(Br)ccc3O)nnn2-c2nonc2N)CC1 3633229 HVORMKASIWAKGX-LSFURLLWSA-N 504.349 1.696 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 1848435326 YPCKPOWJKPVJRQ-DNLWFRIJSA-N 561.971 1.248 50 10 KDGE C=CCOC[C@H](Cl)C(CCC(P(=O)(O)O)P(=O)(O)O)CCC(P(=O)(O)O)P(=O)(O)O 142014947 KXYCKHXBFMNLKH-JTQLQIEISA-N 538.684 1.336 50 10 KDGE O=C(C=Cc1ccc(S(=O)(=O)NCc2ccco2)cc1)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 2042445671 GOFPOMASFGISOR-UHFFFAOYSA-N 574.637 1.253 50 10 KDGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(Cl)cc(B(O)O)cc1Cl 2282425766 UDBKLBYVESPSJM-UHFFFAOYSA-N 542.247 1.370 50 10 KDGE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)C(F)(F)F)[nH]1 253578849 YWBMIKBKFDQMPH-NUGSKGIGSA-N 510.506 1.613 50 10 KDGE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/N(C(C)=O)c1nnc2c3ccccc3n(C(C)=O)c2n1)OC(C)=O 1078355431 MIAWEQIAPXROMC-RYSKZRRVSA-N 656.605 1.268 50 10 KDGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCOCCCI 2000531555 BYODHSSMXHNWBL-QGZVFWFLSA-N 512.341 1.772 50 10 KDGE C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C[C@@H](C)O1 33353534 JEIDGTUUMDAEHN-RTBURBONSA-N 564.686 1.734 50 10 KDGE Cc1cc(/C=C/C#N)cc(C)c1N=c1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(Nc2ccc(C#N)cc2)n1 575416724 CKOBKNZXABCJRP-ALGXOUBNSA-N 542.552 1.949 50 10 KDGE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CCl)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 575627580 YPCKPOWJKPVJRQ-GXRRXHDDSA-N 561.971 1.248 50 10 KDGE CO[C@@H]1C[C@@H]2C=C[C@H]3C[C@H]4O[C@@]2(C(C)=C[C@@H]2COC(=O)CCC5=C(C=COC[C@H](O)[C@@H]2OC1=O)C(=O)OC5=O)[C@H]3[C@H](O)[C@H]4C 2058696824 UGSGHHXIPUAOBJ-WSAFEPOOSA-N 614.644 1.444 50 10 KDGE C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@H](OC(C)=O)C(C(=O)OC)=CCC[C@@]1(C)O[C@@H]21 2333262865 MSWKJHPZUAQCMP-LCIIABALSA-N 500.928 1.357 50 10 KDGE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)N[C@@H](CSSc1ccccn1)C(=O)ON1C(=O)CCC1=O 72399451 LSXCUZMTPAIGMX-OHNQJVKOSA-N 553.688 1.640 50 10 KDGE in-vitro O=C(CNC(=O)c1ccncc1)NN=Cc1cc(I)c(O)c(I)c1 254394310 MXPBVMMBYJLOCQ-UHFFFAOYSA-N 550.094 1.877 50 10 KDGE CCOc1cc(C=C(C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 2295672341 OACFEEVUECGKRE-UHFFFAOYSA-N 500.577 1.989 50 10 KDGE Nc1nonc1-n1nnc(C(=O)NN=Cc2cc(Br)ccc2O)c1CSC1=NCCS1 254854820 ODMKKRILABMFFK-UHFFFAOYSA-N 524.386 1.801 50 10 KDGE aggregator CC=C1NC(=O)[C@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O 2059975129 OHRURASPPZQGQM-SQUVQOLBSA-N 540.708 1.430 50 10 KDGE CCN(CC)CCNC(=O)c1ccc(N2C[C@H](C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1 1872962478 UJGYLMNVVAXJJB-XZOQPEGZSA-N 549.676 1.888 50 10 KDGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 14021918 AZCOTZYEANBXKO-UHFFFAOYSA-N 505.465 1.784 50 10 KDGE C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C[C@@H](C)O1 33353535 JEIDGTUUMDAEHN-KDURUIRLSA-N 564.686 1.734 50 10 KDGE Cc1cc(/C=C/C#N)cc(C)c1N=c1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c(Nc2ccc(C#N)cc2)n1 575416726 CKOBKNZXABCJRP-HMKMVVFDSA-N 542.552 1.949 50 10 KDGE COc1ccc(C=NNC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1OC 1083913589 MZSRLTPDPXUYHR-UHFFFAOYSA-N 502.469 1.735 50 10 KDGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCC1(CBr)CCS(=O)(=O)CC1 2135077904 ZITIZCQRZZHJSM-UHFFFAOYSA-N 507.428 1.182 50 10 KDGE